Gaussian 16 GINC-CIBELES2-082 LAMSABHI Optimization 9-agua-BF3/ CONF44 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:1.262,-.703,.6363;1.7513,.2146,1.6279;1.0575,-1.949,1.2366;.0528,-.1954,.1316;3.026,-1.1981,-.2465;-1.5727,1.7487,1.3929;1.2998,-1.4032,-3.5097;-1.073,2.1247,-.6315;-.5728,1.1909,3.7189;-2.5169,1.1488,.3356;.3002,.8276,2.4874;1.2772,-1.4019,-1.9582;2.3098,2.3373,-.3841;2.2149,.9404,-1.0283;-3.8029,-.9143,-.211;-2.4328,-1.0913,.5327;-1.945,-.3951,-1.8055;-.6624,-.6366,-2.6786;.4169,2.05,-1.3795;-.9012,1.1713,-1.9988;-.6829,-2.0361,1.4568;-1.2644,-.9085,2.3116;2.2068,-.7547,-.486;-2.0304,1.9671,.5614;-.6181,.8986,2.8035;.7382,-1.5899,-2.7512;2.0117,1.8907,-1.1841;-2.895,-.5957,-.1958;-1.4098,-.007,-2.5236;-.5794,2.092,-1.5331;-1.5168,-1.7098,1.8228; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6121544/Gau-127704.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6121544/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CONF44 #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/ CONF44 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 2 3 5 6 6 7 8 8 9 10 10 11 12 12 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 22 2 3 4 23 11 21 23 24 25 26 24 30 25 24 28 25 23 26 27 23 27 28 28 31 28 29 26 29 27 30 29 30 31 31 1.4369 1.3982 1.4051 1.468 1.7945 1.7564 0.9618 0.974 1.9036 0.962 1.5376 1.0283 0.962 0.9785 1.8625 0.9738 1.8575 0.9771 0.9634 1.7797 0.9842 0.9623 0.995 1.6988 1.8798 0.9761 1.6958 0.9895 1.6146 1.009 1.3866 1.0807 0.9674 0.9719 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 24 2 28 3 1 1 1 5 5 12 6 6 8 6 6 9 7 7 12 13 13 14 10 10 10 15 15 16 17 17 18 8 8 19 16 16 21 1 1 1 1 1 1 2 3 10 11 17 21 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 31 31 31 3 4 23 4 23 23 11 21 28 25 29 31 5 12 14 12 14 14 8 10 10 9 11 11 12 18 18 14 19 19 15 16 17 16 17 17 18 20 20 19 20 20 21 22 22 108.8202 108.0731 109.3251 110.5039 113.017 106.9783 105.8595 104.061 161.836 160.5569 161.7165 152.2338 111.9644 107.2237 101.6742 117.5805 120.7354 95.3169 113.1241 104.0692 102.4943 126.3763 105.3619 106.6557 106.2873 114.0045 108.22 104.6125 111.1243 108.5615 120.4033 99.402 92.394 106.5496 119.9103 116.4526 106.0514 105.1015 108.8465 109.9886 105.1908 108.9168 107.4787 102.818 104.1547 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 24 24 23 23 28 26 27 29 24 24 23 23 28 26 27 29 6 8 12 14 16 18 19 20 6 8 12 14 16 18 19 20 25 30 26 27 31 29 30 30 25 30 26 27 31 29 30 30 4 1 8 6 4 2 3 1 4 1 8 6 4 2 3 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 167.1517 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 181.2043 171.5367 165.2241 173.5257 171.5531 178.1877 180.219 186.676 167.3912 175.659 179.932 173.6885 177.5476 183.3736 184.9698 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 3 4 23 2 4 23 2 2 2 3 3 3 4 4 4 1 1 1 1 5 5 14 14 1 1 5 5 12 12 8 8 10 10 6 6 10 10 28 28 24 24 24 2 2 7 7 12 12 13 13 14 14 10 10 15 15 17 17 29 29 29 28 28 17 17 18 18 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 10 10 10 10 10 11 11 26 26 26 26 27 27 27 27 28 28 28 28 28 28 17 17 17 17 17 29 29 29 29 21 21 2 2 2 3 3 3 23 23 23 23 23 23 23 23 23 11 21 26 26 26 26 26 26 27 27 27 27 27 27 25 25 25 25 30 30 30 30 24 24 28 28 28 25 25 29 29 29 29 30 30 30 30 31 31 31 31 31 31 28 28 28 29 29 30 30 30 30 31 31 11 11 11 21 21 21 5 12 14 5 12 14 5 12 14 25 31 7 18 7 18 7 18 13 19 13 19 13 19 9 11 9 11 19 20 19 20 6 8 15 16 17 6 9 17 20 17 20 8 20 8 20 21 22 21 22 21 22 10 15 16 18 20 8 19 8 19 16 22 -83.2115 36.8204 152.9208 102.8485 -15.6657 -135.5067 70.5571 -159.0748 -59.6869 -50.8029 79.5652 178.9532 -172.6475 -42.2795 57.1085 15.7106 -59.8257 165.7911 45.7665 -65.168 174.8074 62.8771 -57.1475 60.5889 -54.2461 -61.931 -176.766 168.7092 53.8742 129.8774 2.6436 -124.2845 108.4817 -9.0769 106.6028 -119.0261 -3.3465 -70.2767 47.7721 178.8158 63.2263 -54.0859 -81.6443 141.9544 171.5889 -78.0927 -72.0024 38.316 -32.0437 -146.147 82.4734 -31.6298 -103.8621 4.4097 131.3603 -120.3678 -9.2977 98.9741 -0.4039 127.0706 -102.1412 127.9538 12.7524 -6.0559 111.3831 -119.048 -1.6089 110.4497 1.8296 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1141.6197450958 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= 9.84D-05 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 25 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00129 0.00296 0.00345 0.00464 0.00577 0.00680 0.00745 0.00833 0.00986 0.01038 0.01257 0.01432 0.01602 0.01788 0.01969 0.02187 0.02364 0.02437 0.02612 0.02683 0.03205 0.03342 0.03800 0.03889 0.04270 0.04387 0.04432 0.04822 0.04969 0.05081 0.05232 0.05479 0.05674 0.05827 0.05982 0.06042 0.06320 0.06675 0.06693 0.07194 0.07251 0.07576 0.07665 0.08243 0.08447 0.08812 0.08941 0.09319 0.09841 0.10130 0.10683 0.10830 0.11286 0.11678 0.12211 0.12539 0.12705 0.13870 0.14297 0.14631 0.17346 0.18179 0.19376 0.22899 0.33028 0.33974 0.39251 0.40389 0.43214 0.44058 0.44863 0.46697 0.47686 0.48671 0.49601 0.50453 0.50580 0.50798 0.51913 0.53202 0.54631 0.54984 0.55003 0.55064 0.55221 0.56932 -7.08993850e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 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 2.71652 2.66058 2.65089 2.76019 3.31530 3.75400 1.81796 1.84464 3.54121 1.81636 2.92783 1.93774 1.81820 1.84755 3.54590 1.84929 3.47920 1.84832 1.81758 3.36670 1.85771 1.81843 1.88345 3.18575 3.48226 1.85112 3.28753 1.86242 3.08945 1.89546 2.65693 2.02861 1.83327 1.83779 1.88774 1.88622 1.93280 1.92280 1.96590 1.86707 1.88308 1.86070 2.81401 2.89413 2.85058 2.70580 1.95034 1.84638 1.78820 2.07753 2.15023 1.59801 1.97663 1.81657 1.79058 2.17817 1.86994 1.86422 1.86236 2.13646 1.95172 1.85716 2.07509 1.94028 2.14825 1.71415 1.60742 1.85848 2.09293 2.01102 1.86412 1.84072 1.87837 1.91550 1.82161 1.88227 1.89906 1.81207 1.80788 3.00357 3.15035 2.95206 2.97891 3.10338 3.03836 3.14565 3.08992 3.29708 2.93827 3.15635 3.27795 2.98765 3.03461 3.24096 3.22898 -1.45179 0.62963 2.66939 1.57577 -0.48238 -2.56546 1.18173 -2.81543 -1.15309 -0.93476 1.35127 3.01361 -3.04993 -0.76390 0.89844 0.00851 -0.40772 3.07558 0.73633 -0.98514 2.95881 1.28432 -1.05492 1.47171 -0.78237 -0.74867 -3.00276 -2.96359 1.06551 2.20116 -0.04161 -2.21783 1.82259 -0.16248 1.82322 -2.08274 -0.09703 -1.19827 0.86531 -3.13707 1.12395 -0.89815 -1.06083 2.85195 2.85033 -1.49273 -1.23788 0.70226 -0.97147 -2.94472 1.21601 -0.75723 -1.82352 0.07760 2.25395 -2.12812 -0.18689 1.71423 -0.15780 2.12231 -1.90479 2.29466 0.29954 -0.06890 1.94638 -2.03884 -0.02356 1.39952 -0.52030 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00000 0.00000 0.00002 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 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-0.00025 -0.00020 0.00028 0.00008 0.00020 0.00029 0.00010 0.00021 0.00032 0.00013 0.00024 -0.00172 -0.00026 -0.00024 0.00016 -0.00037 0.00003 -0.00042 -0.00001 0.00040 0.00017 0.00022 -0.00001 0.00022 -0.00001 -0.00043 -0.00034 -0.00037 -0.00027 -0.00000 0.00012 -0.00008 0.00003 0.00017 0.00020 -0.00029 -0.00023 -0.00031 0.00170 0.00190 0.00031 0.00029 -0.00001 -0.00003 -0.00042 -0.00043 -0.00016 -0.00018 0.00032 0.00012 0.00015 -0.00005 0.00019 -0.00001 -0.00007 0.00007 0.00006 0.00013 0.00020 -0.00003 0.00008 0.00005 0.00016 0.00004 0.00029 2.71650 2.66055 2.65089 2.76025 3.31513 3.75453 1.81797 1.84463 3.54114 1.81636 2.92788 1.93772 1.81820 1.84754 3.54604 1.84930 3.47940 1.84832 1.81758 3.36660 1.85772 1.81843 1.88338 3.18632 3.48248 1.85111 3.28779 1.86242 3.08960 1.89542 2.65684 2.02864 1.83330 1.83777 1.88770 1.88627 1.93282 1.92278 1.96594 1.86703 1.88323 1.86050 2.81401 2.89428 2.85056 2.70626 1.95036 1.84618 1.78836 2.07749 2.15018 1.59811 1.97662 1.81662 1.79062 2.17792 1.87010 1.86423 1.86230 2.13629 1.95165 1.85717 2.07517 1.94049 2.14844 1.71407 1.60731 1.85842 2.09290 2.01113 1.86404 1.84075 1.87833 1.91556 1.82160 1.88234 1.89877 1.81197 1.80782 3.00347 3.15049 2.95213 2.97869 3.10348 3.03832 3.14553 3.08996 3.29695 2.93816 3.15613 3.27814 2.98770 3.03469 3.24097 3.22895 -1.45163 0.62977 2.66952 1.57555 -0.48262 -2.56566 1.18200 -2.81535 -1.15289 -0.93447 1.35137 3.01382 -3.04961 -0.76377 0.89869 0.00679 -0.40798 3.07534 0.73650 -0.98551 2.95884 1.28390 -1.05494 1.47211 -0.78220 -0.74846 -3.00277 -2.96337 1.06549 2.20073 -0.04195 -2.21819 1.82232 -0.16248 1.82334 -2.08282 -0.09700 -1.19810 0.86551 -3.13736 1.12372 -0.89846 -1.05913 2.85385 2.85063 -1.49244 -1.23789 0.70223 -0.97189 -2.94515 1.21585 -0.75741 -1.82320 0.07772 2.25410 -2.12817 -0.18670 1.71421 -0.15787 2.12238 -1.90473 2.29479 0.29973 -0.06893 1.94647 -2.03879 -0.02339 1.39956 -0.52001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000005 0.000740 0.000195 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.545060e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 2 3 5 6 6 7 8 8 9 10 10 11 12 12 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 22 2 3 4 23 11 21 23 24 25 26 24 30 25 24 28 25 23 26 27 23 27 28 28 31 28 29 26 29 27 30 29 30 31 31 1.4375 1.4079 1.4028 1.4606 1.7544 1.9865 0.962 0.9761 1.8739 0.9612 1.5493 1.0254 0.9621 0.9777 1.8764 0.9786 1.8411 0.9781 0.9618 1.7816 0.9831 0.9623 0.9967 1.6858 1.8427 0.9796 1.7397 0.9856 1.6349 1.003 1.406 1.0735 0.9701 0.9725 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 24 2 28 3 1 1 1 5 5 12 6 6 8 6 6 9 7 7 12 13 13 14 10 10 10 15 15 16 17 17 18 8 8 19 16 16 21 1 1 1 1 1 1 2 3 10 11 17 21 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 31 31 31 3 4 23 4 23 23 11 21 28 25 29 31 5 12 14 12 14 14 8 10 10 9 11 11 12 18 18 14 19 19 15 16 17 16 17 17 18 20 20 19 20 20 21 22 22 108.1597 108.0726 110.7413 110.1683 112.6377 106.9752 107.8926 106.6102 161.2309 165.8214 163.3264 155.0308 111.7461 105.7896 102.4565 119.0339 123.1991 91.559 113.2524 104.0821 102.5925 124.8 107.1398 106.8118 106.7055 122.4101 111.8255 106.4077 118.8941 111.1701 123.0854 98.2138 92.0983 106.4831 119.916 115.2232 106.8065 105.4653 107.6228 109.7499 104.3706 107.8461 108.8081 103.824 103.5841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 24 24 23 23 28 26 27 29 24 24 23 23 28 26 27 6 8 12 14 16 18 19 20 6 8 12 14 16 18 19 25 30 26 27 31 29 30 30 25 30 26 27 31 29 30 4 1 8 6 4 2 3 1 4 1 8 6 4 2 3 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 172.092 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.5018 169.1405 170.6788 177.8105 174.085 180.2325 177.0391 188.9089 168.3502 180.8456 187.8124 171.1796 173.8704 185.6933 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 3 4 23 2 4 23 2 2 2 3 3 3 4 4 4 1 1 1 1 5 5 14 14 1 1 5 5 12 12 8 8 10 10 6 6 10 10 28 28 24 24 24 2 2 7 7 12 12 13 13 14 14 10 10 15 15 17 17 29 29 29 28 28 17 17 18 18 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 10 10 10 10 10 11 11 26 26 26 26 27 27 27 27 28 28 28 28 28 28 17 17 17 17 17 29 29 29 29 21 2 2 2 3 3 3 23 23 23 23 23 23 23 23 23 11 21 26 26 26 26 26 26 27 27 27 27 27 27 25 25 25 25 30 30 30 30 24 24 28 28 28 25 25 29 29 29 29 30 30 30 30 31 31 31 31 31 31 28 28 28 29 29 30 30 30 30 31 11 11 11 21 21 21 5 12 14 5 12 14 5 12 14 25 31 7 18 7 18 7 18 13 19 13 19 13 19 9 11 9 11 19 20 19 20 6 8 15 16 17 6 9 17 20 17 20 8 20 8 20 21 22 21 22 21 22 10 15 16 18 20 8 19 8 19 16 -83.1813 36.075 152.945 90.2848 -27.6382 -146.9898 67.7079 -161.3122 -66.067 -53.5581 77.4218 172.6671 -174.7481 -43.7682 51.4771 0.4878 -23.3607 176.2175 42.1888 -56.4441 169.5272 73.5861 -60.4426 84.3229 -44.8268 -42.8957 -172.0455 -169.8012 61.0491 126.117 -2.384 -127.0722 104.4268 -9.3096 104.4629 -119.3321 -5.5595 -68.6559 49.5787 -179.741 64.3975 -51.4603 -60.7811 163.4046 163.3116 -85.5269 -70.9251 40.2364 -55.6613 -168.7198 69.6723 -43.3862 -104.4798 4.4462 129.1418 -121.9321 -10.7081 98.218 -9.0411 121.5993 -109.1366 131.4742 17.1622 -3.9474 111.5195 -116.8168 -1.3499 80.1867 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0366301453 0 0 0 0 0 0 0 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:1.262,-.703,.6363;1.7513,.2146,1.6279;1.0575,-1.949,1.2366;.0528,-.1954,.1316;3.026,-1.1981,-.2465;-1.5727,1.7487,1.3929;1.2998,-1.4032,-3.5096;-1.073,2.1247,-.6315;-.5728,1.1909,3.7189;-2.5169,1.1488,.3356;.3002,.8276,2.4874;1.2772,-1.4019,-1.9582;2.3098,2.3373,-.3841;2.2149,.9404,-1.0283;-3.8029,-.9143,-.211;-2.4328,-1.0913,.5327;-1.945,-.3951,-1.8055;-.6624,-.6366,-2.6786;.417,2.05,-1.3795;-.9012,1.1713,-1.9988;-.6829,-2.0361,1.4568;-1.2644,-.9085,2.3116;2.2068,-.7547,-.4861;-2.0304,1.9671,.5614;-.6181,.8986,2.8035;.7382,-1.5899,-2.7512;2.0117,1.8907,-1.1841;-2.895,-.5957,-.1958;-1.4098,-.007,-2.5236;-.5794,2.0919,-1.5331;-1.5168,-1.7098,1.8228; 0.000000 1.436932 0.000000 1.398176 2.305630 0.000000 1.405098 2.300392 2.303360 0.000000 2.033742 2.670938 2.576536 3.160359 0.000000 3.823437 3.668492 4.540456 2.830678 5.702542 0.000000 4.204806 5.405176 4.783636 4.033959 3.697251 6.497788 0.000000 3.880046 4.090221 4.962228 2.689343 5.290558 2.118793 5.134213 0.000000 4.056590 3.275198 4.321929 3.896395 5.863703 2.592575 7.904973 4.477547 0.000000 4.218963 4.556405 4.815072 2.907265 6.047346 1.539280 5.988852 1.993143 3.902379 0.000000 2.587318 1.794470 3.138103 2.580148 4.359729 2.356713 6.476115 3.646274 1.552696 3.559441 0.000000 2.687028 3.962110 3.248755 2.705963 2.455540 5.410946 1.551580 4.440740 6.509620 5.114984 5.068377 0.000000 3.373740 2.977573 4.750514 3.431362 3.609749 4.310220 4.977989 3.398438 5.143794 5.022714 3.816153 4.186320 0.000000 2.525747 2.792340 3.849411 2.703706 2.416975 4.567466 3.533702 3.517135 5.510928 4.928900 4.004840 2.688908 1.541196 0.000000 5.139566 5.958600 5.175823 3.937082 6.834825 3.825919 6.095700 4.106643 5.505402 2.491730 5.210610 5.394227 6.925828 6.349919 0.000000 3.716608 4.517964 3.662421 2.672477 5.515179 3.089599 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5.566428 6.201101 0.000000 3.324343 3.537795 4.694889 3.120431 3.422304 4.453326 4.024400 3.174944 5.718971 4.877546 4.406282 3.287116 0.961822 0.983055 6.566670 5.688933 4.583066 3.859759 1.634869 3.093742 5.707141 5.792064 2.750446 4.441946 5.033073 3.814839 0.000000 4.323846 5.080330 4.447044 3.105839 6.086316 3.129824 5.530320 3.320847 4.902128 1.876408 4.398643 4.775232 6.290552 5.471571 0.962271 0.996677 1.842733 3.318128 4.411830 3.237194 3.147803 3.008732 5.253114 2.819703 4.055762 4.644123 5.633571 0.000000 4.188506 5.245143 4.802679 2.999128 5.219638 4.247185 3.333359 2.857493 6.375799 3.267369 5.342190 3.180571 4.968204 4.077179 3.413886 3.366832 0.979570 0.985551 2.954165 1.405985 4.628974 4.957162 4.305776 3.702539 5.433958 2.718482 4.084474 2.795282 0.000000 4.061986 4.494257 5.202558 2.920426 5.148785 3.114959 4.548591 1.025408 5.354920 2.867959 4.430774 4.012477 3.234688 3.122671 4.623947 4.258782 2.860220 2.938596 1.003036 1.073492 5.275557 5.046137 4.215408 2.561985 4.559766 4.066227 2.635043 3.816290 2.476342 0.000000 3.414126 3.871788 2.895090 2.995020 5.283537 3.439557 6.242179 4.642822 3.596571 3.340288 3.147664 4.994955 6.534923 5.586505 3.119066 1.685829 3.878436 4.744760 5.425590 4.929756 0.970122 0.972515 4.751823 3.890553 2.910115 5.285409 6.078459 2.674830 4.696117 5.262810 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:.3934,-1.6044,-.2247;-.1453,-2.3038,.9097;-.1787,-2.1508,-1.3893;.0475,-.2502,-.1055;2.1666,-2.568,-.3904;-1.9675,.7416,1.6093;3.5569,.6052,-1.8561;-.1309,1.8248,1.6415;-3.1371,-1.5058,1.8858;-1.8554,1.9212,.6248;-1.693,-1.5783,1.305;2.4141,-.3159,-1.3397;2.3521,-.558,2.7663;2.2862,-.7326,1.2201;-2.3271,2.5705,-1.7781;-2.0313,1.0654,-1.4453;.059,2.3019,-1.2082;1.5524,1.8068,-1.3261;1.4088,1.2118,1.7195;.9697,2.2514,.4767;-1.8243,-1.1016,-1.7597;-2.7602,-.7597,-.6033;1.8525,-1.673,-.2296;-1.6698,1.6694,1.5511;-2.5048,-1.0327,1.3362;2.6007,.5117,-1.8264;2.3987,-.0708,1.9383;-1.759,2.0035,-1.2473;.9734,2.4869,-.9095;.8663,2.0321,1.5224;-2.5727,-.5289,-1.5292; 0.5079906 0.4797311 0.3969742 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= 407 407 407 407 407 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= 1.03D-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= 407 406 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 1.12853349e-01 -5.87928625e-01 6.11798631e-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 0.005980992 0.008584580 -0.006335536 -0.001502075 0.000371662 0.001382296 0.005202453 -0.004205657 -0.001025186 0.004011695 -0.000698601 -0.000900819 0.000182275 -0.000285021 0.000502732 0.000631041 -0.000684694 0.000746254 0.000915692 -0.001146127 0.000334074 0.000158629 -0.000622556 -0.002776545 -0.000152758 0.000055646 0.000231697 0.000215204 -0.000464427 -0.000033173 0.002204654 -0.002276274 -0.000120987 0.002167718 0.000551390 0.000877343 0.000975658 -0.000046441 -0.000440260 -0.000382006 0.000992127 0.001103878 -0.000049582 -0.000253629 -0.000102495 0.002974458 -0.001238894 0.000945821 -0.001883391 -0.000469514 0.002421544 -0.001215101 0.000239261 0.001221597 -0.003281999 -0.000911790 -0.000419198 -0.000301936 0.003058485 0.000224208 -0.000203757 -0.000876971 0.003225463 0.000073934 -0.001466538 -0.000211521 -0.003105601 -0.002525123 -0.000480814 -0.000767647 0.000691311 0.000795694 -0.002223647 0.002179191 0.000264633 -0.000330236 0.000565833 -0.001639849 0.000457003 -0.000265926 0.000383662 -0.002253417 0.001134810 -0.001243590 0.000931502 -0.000968438 -0.001425765 0.002031174 0.000432030 0.000849412 -0.011460931 0.000550296 0.001645432 0.011460931 0.002295542 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99509972650 -1012.99510049748 -0.000000770983 -1012.99510049507 0.000000002408 -1012.99510050926 -0.000000014187 -1012.99510050942 -0.000000000160 -1012.99510050949 -0.000000000068 -1012.99510051 6 1.009877792871e+03 -4.667205850606e+03 1.512102511139e+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) PT23912.400S Wed Mar 13 08:47:07 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 0.818351 -0.401733 -0.303864 -0.355726 0.300702 0.374697 0.262044 0.512308 0.307022 0.354124 0.290556 0.359440 0.273549 0.381114 0.305064 0.414394 0.368164 0.432496 0.549380 0.539710 0.268823 0.340909 -0.809050 -0.675338 -0.674797 -0.624410 -0.671277 -0.787287 -0.726967 -0.841639 -0.580760 -0.00000 -24.64474 -24.63837 -24.63748 -19.17426 -19.15755 -19.15040 -19.14333 -19.13776 -19.13597 -19.13237 -19.13167 -19.12602 -6.85497 -1.19810 -1.15360 -1.15214 -1.08112 -1.04691 -1.04065 -1.03538 -1.03084 -1.02208 -1.01719 -1.01486 -1.00957 -0.58809 -0.58411 -0.57106 -0.56801 -0.56412 -0.55564 -0.55267 -0.54789 -0.53968 -0.53453 -0.52697 -0.50121 -0.49656 -0.45676 -0.44313 -0.43922 -0.43463 -0.42190 -0.41548 -0.41113 -0.40855 -0.39928 -0.39648 -0.38783 -0.38524 -0.38025 -0.36707 -0.36414 -0.35150 -0.34689 -0.34119 -0.33677 -0.33271 -0.33067 -0.32805 -0.32220 -0.02114 -0.00275 0.01295 0.01836 0.03521 0.05584 0.07098 0.07549 0.08890 0.09227 0.10281 0.10966 0.11373 0.12691 0.13363 0.13790 0.13940 0.14695 0.15329 0.15407 0.15998 0.16256 0.16833 0.17558 0.18526 0.18700 0.18966 0.19548 0.20524 0.20883 0.21837 0.22123 0.22445 0.22954 0.23274 0.23465 0.23889 0.24643 0.24706 0.25463 0.26362 0.26939 0.27258 0.27413 0.27910 0.28458 0.28834 0.29089 0.29780 0.30134 0.30436 0.31627 0.32525 0.33083 0.33953 0.34770 0.35397 0.36690 0.37676 0.38456 0.40169 0.40823 0.41367 0.42859 0.43335 0.44916 0.45917 0.46567 0.48151 0.48492 0.49198 0.50182 0.50928 0.51593 0.52615 0.52998 0.53610 0.53882 0.55036 0.56269 0.56681 0.57869 0.58518 0.59641 0.60055 0.60605 0.62421 0.63011 0.63543 0.64409 0.64646 0.65700 0.66427 0.68638 0.69762 0.72987 0.94087 0.94618 0.95173 0.96658 0.97633 0.98375 0.99309 1.00158 1.00900 1.01842 1.02159 1.02420 1.03228 1.04127 1.04685 1.05576 1.05821 1.07112 1.07864 1.08677 1.08960 1.09848 1.10619 1.11097 1.11859 1.12905 1.14213 1.15295 1.17691 1.19556 1.24530 1.25689 1.25919 1.27498 1.28106 1.29080 1.29661 1.30258 1.32055 1.32860 1.34127 1.35698 1.36714 1.36923 1.38180 1.39136 1.39952 1.40867 1.41907 1.42089 1.43922 1.44223 1.45123 1.47164 1.48175 1.48975 1.51152 1.52176 1.52526 1.53561 1.54160 1.54437 1.56775 1.58012 1.58078 1.59659 1.61714 1.63242 1.64251 1.65897 1.66577 1.68802 1.69440 1.70798 1.72403 1.72997 1.76916 1.78044 1.78397 1.79164 1.80592 1.84084 1.87486 1.90176 1.92779 1.97005 2.01786 2.02255 2.03429 2.03981 2.05393 2.06871 2.15523 2.16768 2.17935 2.19720 2.20312 2.22842 2.25398 2.26805 2.27126 2.29287 2.32533 2.33556 2.33968 2.38008 2.40684 2.42769 2.44001 2.47651 2.50623 2.51611 2.53624 2.54118 2.64438 2.65363 2.66008 2.68380 2.68872 2.70239 2.73596 2.76619 2.77296 2.79290 2.81968 2.83352 2.84970 2.92055 3.05051 3.06644 3.07440 3.10268 3.11042 3.11713 3.12189 3.12783 3.13408 3.14041 3.14932 3.15764 3.18171 3.18406 3.19089 3.21194 3.21874 3.28569 3.29264 3.29615 3.30153 3.30738 3.31141 3.35017 3.35639 3.35665 3.51032 3.53123 3.66429 3.67212 3.70504 3.71104 3.72503 3.73785 3.76014 3.78439 3.80698 3.81121 3.83887 3.84684 3.85680 3.86634 3.87738 3.88699 3.89447 3.90791 3.91509 3.91687 3.92510 3.93894 3.94504 3.94993 3.96958 3.98224 4.10489 4.23340 4.25324 4.37438 4.65591 4.72741 4.97106 4.98828 4.99919 5.01047 5.02276 5.03680 5.04015 5.09788 5.18343 5.31347 5.35954 5.39278 5.40607 5.40838 5.43426 5.45887 5.47554 5.57641 5.64543 5.64779 5.65233 5.65737 5.68122 5.70983 5.72757 5.73761 5.79515 6.34187 6.38281 6.42702 6.43936 6.50835 6.56342 6.60293 6.63756 6.73547 14.57270 49.87650 49.89195 49.89397 49.90617 49.90983 49.92813 49.93612 49.95962 49.98019 66.84399 66.86277 66.87210 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 0.822551 -0.387660 -0.357280 -0.364931 0.310689 0.384923 0.264535 0.517872 0.306553 0.348980 0.295019 0.344190 0.282041 0.372207 0.304904 0.427325 0.380590 0.431147 0.523017 0.527053 0.279064 0.334447 -0.759961 -0.677425 -0.690520 -0.628618 -0.671387 -0.792453 -0.727890 -0.811994 -0.586988 -0.00000 3.01577291e-01 -5.71977009e-01 7.70956907e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7665 -1.4538 1.9596 2.5576 -66.2472 -83.9697 -78.7390 -6.8630 -3.0962 -11.3932 10.0714 -7.6511 -2.4204 -6.8630 -3.0962 -11.3932 20.5484 -22.7339 29.7714 -9.9141 -21.1507 1.6561 2.9213 -11.5388 -10.6418 24.1757 -1366.5738 -1379.7576 -861.3636 3.1405 -165.4443 -98.9972 -43.9095 44.5136 -79.1273 -396.0253 -361.2741 -384.0616 -105.5902 20.8954 -9.8969 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.9951005 7.763E-9 1.173E-5 7.0258923,-7.6735734,0.6476811,3.8666936,-4.412079,7.7566047 C01 [X(B1F3H18O9)] 0.7866827 0.5508626 0.3002695 -0.000020084 -0.000005366 -0.000014617 0.000009651 0.000017199 0.000005843 0.000002385 0.000009799 0.000002789 0.000001411 -0.000007467 -0.000003528 0.000002615 0.000001179 -0.000012555 -0.000007241 0.000006161 -0.000011548 0.000000834 -0.000000015 -0.000001299 0.000000565 -0.000002428 0.000008084 0.000001278 0.000004452 -0.000000367 -0.000000767 0.000004811 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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:1.3051,-.7298,.6091;1.7201,.0965,1.7097;1.0618,-2.0263,1.1011;.1269,-.1857,.0765;3.1189,-1.1455,-.1893;-1.5104,1.695,1.4057;1.3917,-1.45,-3.5171;-1.0916,2.1369,-.638;-.5817,1.1855,3.7237;-2.5165,1.1539,.3721;.278,.6584,2.5357;1.4326,-1.2988,-1.969;2.5067,2.4987,-.8086;2.2366,.979,-1.0164;-3.8431,-.9186,-.2301;-2.485,-1.0866,.5385;-1.9652,-.3933,-1.7426;-.6617,-.6196,-2.6021;.3722,2.0585,-1.415;-.9505,1.2104,-2.0062;-.8536,-2.085,1.6245;-1.4458,-.9102,2.3987;2.3034,-.7111,-.457;-2.0015,1.9525,.6023;-.6383,.8406,2.8272;.8437,-1.4824,-2.728;1.995,1.8772,-1.3349;-2.9415,-.5846,-.1915;-1.4355,-.022,-2.4782;-.6198,2.1233,-1.5484;-1.7025,-1.7036,1.8983; Gaussian 16 GINC-CIBELES2-082 LAMSABHI Optimization 9-agua-BF3/ CONF44 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:1.3051,-.7298,.6091;1.7201,.0965,1.7097;1.0618,-2.0263,1.1011;.1269,-.1857,.0765;3.1189,-1.1455,-.1893;-1.5104,1.695,1.4057;1.3917,-1.45,-3.5171;-1.0916,2.1369,-.638;-.5817,1.1855,3.7237;-2.5165,1.1539,.3721;.278,.6584,2.5357;1.4326,-1.2988,-1.969;2.5067,2.4987,-.8086;2.2366,.979,-1.0164;-3.8431,-.9186,-.2301;-2.485,-1.0866,.5385;-1.9652,-.3933,-1.7426;-.6617,-.6196,-2.6021;.3722,2.0585,-1.415;-.9505,1.2104,-2.0062;-.8536,-2.085,1.6245;-1.4458,-.9102,2.3987;2.3034,-.7111,-.457;-2.0015,1.9525,.6023;-.6383,.8406,2.8272;.8437,-1.4824,-2.728;1.995,1.8772,-1.3349;-2.9415,-.5846,-.1915;-1.4355,-.022,-2.4782;-.6198,2.1233,-1.5484;-1.7025,-1.7036,1.8983; Optimization 9-agua-BF3/ CONF44 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/CONF44/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 2 3 5 6 6 7 8 8 9 10 10 11 12 12 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 22 2 3 4 23 11 21 23 24 25 26 24 30 25 24 28 25 23 26 27 23 27 28 28 31 28 29 26 29 27 30 29 30 31 31 1.4375 1.4079 1.4028 1.4606 1.7544 1.9865 0.962 0.9761 1.8739 0.9612 1.5493 1.0254 0.9621 0.9777 1.8764 0.9786 1.8411 0.9781 0.9618 1.7816 0.9831 0.9623 0.9967 1.6858 1.8427 0.9796 1.7397 0.9856 1.6349 1.003 1.406 1.0735 0.9701 0.9725 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 24 2 28 3 1 1 1 5 5 12 6 6 8 6 6 9 7 7 12 13 13 14 10 10 10 15 15 16 17 17 18 8 8 19 16 16 21 1 1 1 1 1 1 2 3 10 11 17 21 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 31 31 31 3 4 23 4 23 23 11 21 28 25 29 31 5 12 14 12 14 14 8 10 10 9 11 11 12 18 18 14 19 19 15 16 17 16 17 17 18 20 20 19 20 20 21 22 22 108.1597 108.0726 110.7413 110.1683 112.6377 106.9752 107.8926 106.6102 161.2309 165.8214 163.3264 155.0308 111.7461 105.7896 102.4565 119.0339 123.1991 91.559 113.2524 104.0821 102.5925 124.8 107.1398 106.8118 106.7055 122.4101 111.8255 106.4077 118.8941 111.1701 123.0854 98.2138 92.0983 106.4831 119.916 115.2232 106.8065 105.4653 107.6228 109.7499 104.3706 107.8461 108.8081 103.824 103.5841 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 24 24 23 23 28 26 27 29 24 24 23 23 28 26 27 29 6 8 12 14 16 18 19 20 6 8 12 14 16 18 19 20 25 30 26 27 31 29 30 30 25 30 26 27 31 29 30 30 4 1 8 6 4 2 3 1 4 1 8 6 4 2 3 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 172.092 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.5018 169.1405 170.6788 177.8105 174.085 180.2325 177.0391 188.9089 168.3502 180.8456 187.8124 171.1796 173.8704 185.6933 185.0067 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 3 4 23 2 4 23 2 2 2 3 3 3 4 4 4 1 1 1 1 5 5 14 14 1 1 5 5 12 12 8 8 10 10 6 6 10 10 28 28 24 24 24 2 2 7 7 12 12 13 13 14 14 10 10 15 15 17 17 29 29 29 28 28 17 17 18 18 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 10 10 10 10 10 11 11 26 26 26 26 27 27 27 27 28 28 28 28 28 28 17 17 17 17 17 29 29 29 29 21 21 2 2 2 3 3 3 23 23 23 23 23 23 23 23 23 11 21 26 26 26 26 26 26 27 27 27 27 27 27 25 25 25 25 30 30 30 30 24 24 28 28 28 25 25 29 29 29 29 30 30 30 30 31 31 31 31 31 31 28 28 28 29 29 30 30 30 30 31 31 11 11 11 21 21 21 5 12 14 5 12 14 5 12 14 25 31 7 18 7 18 7 18 13 19 13 19 13 19 9 11 9 11 19 20 19 20 6 8 15 16 17 6 9 17 20 17 20 8 20 8 20 21 22 21 22 21 22 10 15 16 18 20 8 19 8 19 16 22 -83.1813 36.075 152.945 90.2848 -27.6382 -146.9898 67.7079 -161.3122 -66.067 -53.5581 77.4218 172.6671 -174.7481 -43.7682 51.4771 0.4878 -23.3607 176.2175 42.1888 -56.4441 169.5272 73.5861 -60.4426 84.3229 -44.8268 -42.8957 -172.0455 -169.8012 61.0491 126.117 -2.384 -127.0722 104.4268 -9.3096 104.4629 -119.3321 -5.5595 -68.6559 49.5787 -179.741 64.3975 -51.4603 -60.7811 163.4046 163.3116 -85.5269 -70.9251 40.2364 -55.6613 -168.7198 69.6723 -43.3862 -104.4798 4.4462 129.1418 -121.9321 -10.7081 98.218 -9.0411 121.5993 -109.1366 131.4742 17.1622 -3.9474 111.5195 -116.8168 -1.3499 80.1867 -29.8108 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00030 0.00034 0.00043 0.00062 0.00066 0.00077 0.00165 0.00239 0.00310 0.00365 0.00382 0.00449 0.00517 0.00528 0.00549 0.00628 0.00688 0.00792 0.00856 0.00897 0.00960 0.01016 0.01113 0.01164 0.01234 0.01271 0.01325 0.01421 0.01511 0.01571 0.01611 0.01723 0.01749 0.01817 0.01851 0.01895 0.02100 0.02257 0.02306 0.02370 0.02470 0.02750 0.02846 0.03051 0.03357 0.03461 0.03558 0.03921 0.04219 0.04432 0.05194 0.05374 0.06063 0.06164 0.06420 0.06669 0.06957 0.07153 0.07273 0.07649 0.08380 0.08623 0.12605 0.12830 0.17227 0.23174 0.24482 0.26617 0.27321 0.33008 0.37571 0.38730 0.40572 0.43355 0.44864 0.45160 0.46496 0.47010 0.47196 0.47926 0.48951 0.50225 0.53854 0.53939 0.54048 0.54113 0.54305 Angle between quadratic step and forces= 77.02 degrees. 1 2 3 0.00065014 0.00000206 0.00000000 0.00000173 0.00000072 0.00000072 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 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 2.71652 2.66058 2.65089 2.76019 3.31530 3.75400 1.81796 1.84464 3.54121 1.81636 2.92783 1.93774 1.81820 1.84755 3.54590 1.84929 3.47920 1.84832 1.81758 3.36670 1.85771 1.81843 1.88345 3.18575 3.48226 1.85112 3.28753 1.86242 3.08945 1.89546 2.65693 2.02861 1.83327 1.83779 1.88774 1.88622 1.93280 1.92280 1.96590 1.86707 1.88308 1.86070 2.81401 2.89413 2.85058 2.70580 1.95034 1.84638 1.78820 2.07753 2.15023 1.59801 1.97663 1.81657 1.79058 2.17817 1.86994 1.86422 1.86236 2.13646 1.95172 1.85716 2.07509 1.94028 2.14825 1.71415 1.60742 1.85848 2.09293 2.01102 1.86412 1.84072 1.87837 1.91550 1.82161 1.88227 1.89906 1.81207 1.80788 3.00357 3.15035 2.95206 2.97891 3.10338 3.03836 3.14565 3.08992 3.29708 2.93827 3.15635 3.27795 2.98765 3.03461 3.24096 3.22898 -1.45179 0.62963 2.66939 1.57577 -0.48238 -2.56546 1.18173 -2.81543 -1.15309 -0.93476 1.35127 3.01361 -3.04993 -0.76390 0.89844 0.00851 -0.40772 3.07558 0.73633 -0.98514 2.95881 1.28432 -1.05492 1.47171 -0.78237 -0.74867 -3.00276 -2.96359 1.06551 2.20116 -0.04161 -2.21783 1.82259 -0.16248 1.82322 -2.08274 -0.09703 -1.19827 0.86531 -3.13707 1.12395 -0.89815 -1.06083 2.85195 2.85033 -1.49273 -1.23788 0.70226 -0.97147 -2.94472 1.21601 -0.75723 -1.82352 0.07760 2.25395 -2.12812 -0.18689 1.71423 -0.15780 2.12231 -1.90479 2.29466 0.29954 -0.06890 1.94638 -2.03884 -0.02356 1.39952 -0.52030 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00000 0.00000 0.00002 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 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0.00133 0.00076 0.00124 0.00067 0.00138 0.00081 0.00095 0.00101 0.00086 -0.00108 -0.00090 0.00033 0.00039 0.00051 0.00057 0.00204 0.00266 2.71664 2.66052 2.65088 2.76015 3.31453 3.75459 1.81795 1.84462 3.54137 1.81636 2.92779 1.93774 1.81820 1.84752 3.54628 1.84934 3.47976 1.84829 1.81760 3.36669 1.85772 1.81844 1.88330 3.18705 3.48194 1.85114 3.28860 1.86235 3.08908 1.89550 2.65690 2.02862 1.83327 1.83779 1.88769 1.88627 1.93272 1.92274 1.96602 1.86711 1.88317 1.86037 2.81375 2.89467 2.85084 2.70672 1.95058 1.84593 1.78793 2.07763 2.15043 1.59802 1.97674 1.81661 1.79055 2.17779 1.86999 1.86422 1.86229 2.13640 1.95117 1.85700 2.07467 1.94057 2.14835 1.71423 1.60741 1.85840 2.09282 2.01110 1.86404 1.84058 1.87830 1.91548 1.82167 1.88239 1.89850 1.81180 1.80764 3.00376 3.15059 2.95278 2.97845 3.10362 3.03844 3.14552 3.08993 3.29706 2.93823 3.15600 3.27763 2.98756 3.03470 3.24060 3.22898 -1.44950 0.63183 2.67162 1.57663 -0.48150 -2.56466 1.18305 -2.81415 -1.15198 -0.93339 1.35259 3.01476 -3.04858 -0.76259 0.89958 -0.00282 -0.41191 3.07517 0.73645 -0.98553 2.95893 1.28418 -1.05454 1.47082 -0.78258 -0.74962 -3.00302 -2.96493 1.06486 2.20060 -0.04184 -2.21832 1.82242 -0.16281 1.82311 -2.08314 -0.09722 -1.19814 0.86556 -3.13740 1.12362 -0.89857 -1.05127 2.86196 2.85079 -1.49244 -1.23814 0.70182 -0.97060 -2.94393 1.21642 -0.75691 -1.82219 0.07836 2.25519 -2.12744 -0.18551 1.71504 -0.15685 2.12332 -1.90394 2.29358 0.29863 -0.06857 1.94677 -2.03832 -0.02299 1.40156 -0.51763 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000005 0.003870 0.000651 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.457609e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1132.2662711012 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) -0.0358250144 0.000000 1.437519 0.000000 1.407917 2.304400 0.000000 1.402793 2.299008 2.304766 0.000000 2.024878 2.665587 2.583074 3.153411 0.000000 3.800208 3.617253 4.534104 2.825704 5.660697 0.000000 4.189417 5.460661 4.665626 4.013951 3.761678 6.522769 0.000000 3.939179 4.192978 4.999403 2.718345 5.357587 2.132469 5.226907 0.000000 4.114474 3.246579 4.460403 3.960298 5.868484 2.548595 7.954113 4.493288 0.000000 4.267185 4.566873 4.842503 2.978140 6.112286 1.540495 6.097488 2.004197 3.870061 0.000000 2.587270 1.754380 3.143317 2.604421 4.330195 2.355877 6.505516 3.759591 1.558221 3.568722 0.000000 2.643220 3.944953 3.176819 2.669867 2.456502 5.386401 1.555953 4.466205 6.529615 5.205021 5.045447 0.000000 3.725218 3.568137 5.119656 3.694978 3.746873 4.656884 4.916422 3.620477 5.639536 5.332440 4.420285 4.113558 0.000000 2.535756 2.911619 3.859535 2.646069 2.444675 4.518781 3.587071 3.544074 5.518484 4.954799 4.069002 2.596576 1.557454 0.000000 5.219580 5.978584 5.201711 4.048765 6.965849 3.866315 6.203992 4.131994 5.540461 2.533417 5.207714 5.567966 7.234195 6.417342 0.000000 3.807473 4.522663 3.712078 2.801269 5.651248 3.072313 5.622111 3.703574 4.350877 2.246919 3.829840 4.656241 6.291768 5.383098 1.569577 0.000000 4.042061 5.073469 4.462746 2.780123 5.369036 3.805188 3.941277 2.895656 5.855484 2.677644 4.943869 3.523699 5.406841 4.479436 2.467860 2.440154 0.000000 3.767258 4.977755 4.320093 2.825825 4.515672 4.705352 2.396417 3.411800 6.578793 3.928320 5.377157 2.290935 4.793661 3.670131 3.979661 3.661462 1.577704 0.000000 3.569614 3.928197 4.846918 2.705794 4.394629 3.410723 4.215132 1.659111 5.298910 3.515225 4.192610 3.564139 2.262188 2.190893 5.294994 4.676746 3.403277 3.106519 0.000000 3.961251 4.709690 4.917397 2.728982 5.040948 3.491356 3.852972 1.658388 5.741805 2.848168 4.737420 3.460693 3.878938 3.345202 4.006846 3.755862 1.915948 1.946054 1.678819 0.000000 2.743638 3.374948 1.986530 2.639182 4.466887 3.842931 5.646265 4.795838 3.895718 3.850262 3.104334 4.331109 6.182436 5.090387 3.706413 2.199477 3.928749 4.477614 5.283051 4.904202 0.000000 3.286690 3.392795 3.036046 2.896685 5.252518 2.788845 6.583181 4.316468 2.625703 3.084511 2.334640 5.245280 6.126160 5.365801 3.557804 2.138056 4.205616 5.070254 5.163640 4.913802 1.526468 0.000000 1.460629 2.384763 2.387200 2.301670 0.962023 4.878959 3.277361 4.435030 5.422047 5.234176 3.864472 1.841113 3.235456 1.781580 6.154182 4.905125 4.469255 3.660800 3.509721 4.084055 4.023257 4.717036 0.000000 4.257762 4.303730 5.046213 3.062429 6.036826 0.976140 6.329279 1.549341 3.513852 0.977683 3.257157 5.382961 4.755351 4.639993 3.511094 3.077970 3.317024 4.321953 3.117005 2.908613 4.320216 3.425069 5.171959 0.000000 3.341107 2.713780 3.753594 3.034015 5.211559 1.873929 7.043968 3.727463 0.962150 3.107014 0.978604 5.645332 5.085243 4.801832 4.765865 3.516068 4.915958 5.622352 4.527846 4.857634 3.170516 1.975137 4.674100 2.836398 0.000000 3.451898 4.791112 3.873686 3.171872 3.425672 5.720629 0.961174 4.605692 7.125577 5.277489 5.710532 0.978089 4.722182 3.305785 5.340796 4.680521 3.169722 1.739686 3.805840 3.315252 4.710495 5.643783 2.807672 5.566428 6.201101 0.000000 3.324343 3.537795 4.694889 3.120431 3.422304 4.453326 4.024400 3.174944 5.718971 4.877546 4.406282 3.287116 0.961822 0.983055 6.566670 5.688933 4.583066 3.859759 1.634869 3.093742 5.707141 5.792064 2.750446 4.441946 5.033073 3.814839 0.000000 4.323846 5.080330 4.447044 3.105839 6.086316 3.129824 5.530320 3.320847 4.902128 1.876408 4.398643 4.775232 6.290552 5.471571 0.962271 0.996677 1.842733 3.318128 4.411830 3.237194 3.147803 3.008732 5.253114 2.819703 4.055762 4.644123 5.633571 0.000000 4.188506 5.245143 4.802679 2.999128 5.219638 4.247185 3.333359 2.857493 6.375799 3.267369 5.342190 3.180571 4.968204 4.077179 3.413886 3.366832 0.979570 0.985551 2.954165 1.405985 4.628974 4.957162 4.305776 3.702539 5.433958 2.718482 4.084474 2.795282 0.000000 4.061986 4.494257 5.202558 2.920426 5.148785 3.114959 4.548591 1.025408 5.354920 2.867959 4.430774 4.012477 3.234688 3.122671 4.623947 4.258782 2.860220 2.938596 1.003036 1.073492 5.275557 5.046137 4.215408 2.561985 4.559766 4.066227 2.635043 3.816290 2.476342 0.000000 3.414126 3.871788 2.895090 2.995020 5.283537 3.439557 6.242179 4.642822 3.596571 3.340288 3.147664 4.994955 6.534923 5.586505 3.119066 1.685829 3.878436 4.744760 5.425590 4.929756 0.970122 0.972515 4.751823 3.890553 2.910115 5.285409 6.078459 2.674830 4.696117 5.262810 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:.3934,-1.6044,-.2247;-.1453,-2.3038,.9097;-.1787,-2.1508,-1.3893;.0475,-.2502,-.1055;2.1666,-2.568,-.3904;-1.9675,.7416,1.6093;3.5569,.6052,-1.8561;-.1309,1.8248,1.6415;-3.1371,-1.5058,1.8858;-1.8554,1.9212,.6248;-1.693,-1.5783,1.305;2.4141,-.3159,-1.3397;2.3521,-.558,2.7663;2.2862,-.7326,1.2201;-2.3271,2.5705,-1.7781;-2.0313,1.0654,-1.4453;.059,2.3019,-1.2082;1.5524,1.8068,-1.3261;1.4088,1.2118,1.7195;.9697,2.2514,.4767;-1.8243,-1.1016,-1.7597;-2.7602,-.7597,-.6033;1.8525,-1.673,-.2296;-1.6698,1.6694,1.5511;-2.5048,-1.0327,1.3362;2.6007,.5117,-1.8264;2.3987,-.0708,1.9383;-1.759,2.0035,-1.2473;.9734,2.4869,-.9095;.8663,2.0321,1.5224;-2.5727,-.5289,-1.5292; 0.5079906 0.4797311 0.3969742 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= 1.03D-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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99510050941 -1012.99510051 1 1.009877797924e+03 -4.667205859368e+03 1.512102514847e+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= 870000000 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 84.05% of shell-pairs survive, threshold= 0.20 IRatSp=84. 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= 4.35D+01 1.19D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 2.89D+00 2.01D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 3.51D-02 2.15D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.27D-04 1.10D-03. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 2.33D-07 4.26D-05. 66 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 2.89D-10 1.03D-06. 6 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 2.20D-13 3.96D-08. 3 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 2.10D-16 1.87D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 540 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. 96.285 -1.161 92.195 -0.797 -2.228 90.743 110.776 -1.886 110.916 -1.097 -2.873 109.907 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10365.500S Wed Mar 13 09:09:00 2024 -24.64474 -24.63837 -24.63748 -19.17426 -19.15755 -19.15040 -19.14333 -19.13776 -19.13597 -19.13237 -19.13167 -19.12602 -6.85497 -1.19810 -1.15360 -1.15214 -1.08112 -1.04691 -1.04065 -1.03538 -1.03084 -1.02208 -1.01719 -1.01486 -1.00957 -0.58809 -0.58411 -0.57106 -0.56801 -0.56412 -0.55564 -0.55267 -0.54789 -0.53968 -0.53453 -0.52697 -0.50121 -0.49656 -0.45676 -0.44313 -0.43922 -0.43463 -0.42190 -0.41548 -0.41113 -0.40855 -0.39928 -0.39648 -0.38783 -0.38524 -0.38025 -0.36707 -0.36414 -0.35150 -0.34689 -0.34119 -0.33677 -0.33271 -0.33067 -0.32805 -0.32220 -0.02114 -0.00275 0.01295 0.01836 0.03521 0.05584 0.07098 0.07549 0.08890 0.09227 0.10281 0.10966 0.11373 0.12691 0.13363 0.13790 0.13940 0.14695 0.15329 0.15407 0.15998 0.16256 0.16833 0.17558 0.18526 0.18700 0.18966 0.19548 0.20524 0.20883 0.21837 0.22123 0.22445 0.22954 0.23274 0.23465 0.23889 0.24643 0.24706 0.25463 0.26362 0.26939 0.27258 0.27413 0.27910 0.28458 0.28834 0.29089 0.29780 0.30134 0.30436 0.31627 0.32525 0.33083 0.33953 0.34770 0.35397 0.36690 0.37676 0.38456 0.40169 0.40823 0.41367 0.42859 0.43335 0.44916 0.45917 0.46567 0.48151 0.48492 0.49198 0.50182 0.50928 0.51593 0.52615 0.52998 0.53610 0.53882 0.55036 0.56269 0.56681 0.57869 0.58518 0.59641 0.60055 0.60605 0.62421 0.63011 0.63543 0.64409 0.64646 0.65700 0.66427 0.68638 0.69762 0.72987 0.94087 0.94618 0.95173 0.96658 0.97633 0.98375 0.99309 1.00158 1.00900 1.01842 1.02159 1.02420 1.03228 1.04127 1.04685 1.05576 1.05821 1.07112 1.07864 1.08677 1.08960 1.09848 1.10619 1.11097 1.11859 1.12905 1.14213 1.15295 1.17691 1.19556 1.24530 1.25689 1.25919 1.27498 1.28106 1.29080 1.29661 1.30258 1.32055 1.32860 1.34127 1.35698 1.36714 1.36923 1.38180 1.39136 1.39952 1.40867 1.41907 1.42089 1.43922 1.44223 1.45123 1.47164 1.48175 1.48975 1.51152 1.52176 1.52526 1.53561 1.54160 1.54437 1.56775 1.58012 1.58078 1.59659 1.61714 1.63242 1.64251 1.65897 1.66577 1.68802 1.69440 1.70798 1.72403 1.72997 1.76916 1.78044 1.78397 1.79164 1.80592 1.84084 1.87486 1.90176 1.92779 1.97005 2.01786 2.02255 2.03429 2.03981 2.05393 2.06871 2.15523 2.16768 2.17935 2.19721 2.20312 2.22842 2.25398 2.26805 2.27126 2.29287 2.32533 2.33556 2.33968 2.38008 2.40684 2.42769 2.44001 2.47651 2.50623 2.51611 2.53624 2.54118 2.64438 2.65363 2.66008 2.68380 2.68872 2.70239 2.73596 2.76619 2.77296 2.79290 2.81968 2.83352 2.84970 2.92055 3.05051 3.06644 3.07440 3.10268 3.11042 3.11713 3.12189 3.12783 3.13408 3.14041 3.14932 3.15764 3.18171 3.18406 3.19089 3.21194 3.21874 3.28569 3.29264 3.29615 3.30153 3.30738 3.31141 3.35017 3.35639 3.35665 3.51032 3.53123 3.66429 3.67212 3.70504 3.71104 3.72503 3.73785 3.76014 3.78439 3.80698 3.81121 3.83887 3.84684 3.85680 3.86634 3.87738 3.88699 3.89447 3.90791 3.91509 3.91687 3.92510 3.93894 3.94504 3.94993 3.96958 3.98225 4.10489 4.23340 4.25324 4.37438 4.65591 4.72741 4.97106 4.98828 4.99919 5.01047 5.02276 5.03680 5.04015 5.09788 5.18343 5.31347 5.35954 5.39278 5.40607 5.40838 5.43426 5.45887 5.47554 5.57641 5.64543 5.64779 5.65233 5.65737 5.68122 5.70983 5.72757 5.73761 5.79515 6.34187 6.38281 6.42702 6.43936 6.50835 6.56342 6.60293 6.63756 6.73547 14.57270 49.87650 49.89195 49.89397 49.90617 49.90983 49.92813 49.93612 49.95962 49.98019 66.84399 66.86277 66.87210 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 0.822552 -0.387660 -0.357280 -0.364931 0.310689 0.384923 0.264535 0.517872 0.306553 0.348979 0.295019 0.344190 0.282041 0.372207 0.304904 0.427325 0.380590 0.431147 0.523017 0.527053 0.279064 0.334447 -0.759961 -0.677425 -0.690520 -0.628618 -0.671387 -0.792453 -0.727890 -0.811994 -0.586988 -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 0.822552 -0.387660 -0.357280 -0.364931 -0.449273 0.056477 -0.088949 -0.019893 -0.017139 -0.060223 0.083847 0.755948 0.026523 0.00000 3.01576937e-01 -5.71977870e-01 7.70956752e-01 9.62853992e+01 -1.16079511e+00 9.21954008e+01 -7.96736110e-01 -2.22785201e+00 9.07433123e+01 -4.8561 -0.0006 -0.0003 0.0006 2.0432 4.9394 35.3468 43.0456 50.7601 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 35.3340 43.0382 50.7564 75.8933 77.1421 82.7988 91.2080 98.8687 107.3181 118.0444 131.4123 148.3491 152.0140 164.1848 179.5241 188.5039 198.1856 208.8710 219.5756 225.4149 253.0889 263.6784 282.4473 297.0339 314.9924 326.7853 336.0611 360.1348 372.1191 395.5801 414.0784 420.5341 437.8917 469.1371 477.4158 489.6811 497.7476 523.0394 532.0768 552.3517 611.8740 675.3299 677.1494 698.7641 731.9123 739.6432 750.5127 766.0552 800.9863 857.2630 867.3555 914.1985 952.6730 1003.8824 1021.7585 1047.0916 1064.6028 1069.6449 1175.1772 1389.6004 1638.6141 1650.1895 1656.1365 1661.1191 1680.9346 1700.2341 1733.8773 1768.7655 1878.0561 2011.1243 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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/ CONF44 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 1132.2662711012 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) -0.0358250144 0.000000 1.437519 0.000000 1.407917 2.304400 0.000000 1.402793 2.299008 2.304766 0.000000 2.024878 2.665587 2.583074 3.153411 0.000000 3.800208 3.617253 4.534104 2.825704 5.660697 0.000000 4.189417 5.460661 4.665626 4.013951 3.761678 6.522769 0.000000 3.939179 4.192978 4.999403 2.718345 5.357587 2.132469 5.226907 0.000000 4.114474 3.246579 4.460403 3.960298 5.868484 2.548595 7.954113 4.493288 0.000000 4.267185 4.566873 4.842503 2.978140 6.112286 1.540495 6.097488 2.004197 3.870061 0.000000 2.587270 1.754380 3.143317 2.604421 4.330195 2.355877 6.505516 3.759591 1.558221 3.568722 0.000000 2.643220 3.944953 3.176819 2.669867 2.456502 5.386401 1.555953 4.466205 6.529615 5.205021 5.045447 0.000000 3.725218 3.568137 5.119656 3.694978 3.746873 4.656884 4.916422 3.620477 5.639536 5.332440 4.420285 4.113558 0.000000 2.535756 2.911619 3.859535 2.646069 2.444675 4.518781 3.587071 3.544074 5.518484 4.954799 4.069002 2.596576 1.557454 0.000000 5.219580 5.978584 5.201711 4.048765 6.965849 3.866315 6.203992 4.131994 5.540461 2.533417 5.207714 5.567966 7.234195 6.417342 0.000000 3.807473 4.522663 3.712078 2.801269 5.651248 3.072313 5.622111 3.703574 4.350877 2.246919 3.829840 4.656241 6.291768 5.383098 1.569577 0.000000 4.042061 5.073469 4.462746 2.780123 5.369036 3.805188 3.941277 2.895656 5.855484 2.677644 4.943869 3.523699 5.406841 4.479436 2.467860 2.440154 0.000000 3.767258 4.977755 4.320093 2.825825 4.515672 4.705352 2.396417 3.411800 6.578793 3.928320 5.377157 2.290935 4.793661 3.670131 3.979661 3.661462 1.577704 0.000000 3.569614 3.928197 4.846918 2.705794 4.394629 3.410723 4.215132 1.659111 5.298910 3.515225 4.192610 3.564139 2.262188 2.190893 5.294994 4.676746 3.403277 3.106519 0.000000 3.961251 4.709690 4.917397 2.728982 5.040948 3.491356 3.852972 1.658388 5.741805 2.848168 4.737420 3.460693 3.878938 3.345202 4.006846 3.755862 1.915948 1.946054 1.678819 0.000000 2.743638 3.374948 1.986530 2.639182 4.466887 3.842931 5.646265 4.795838 3.895718 3.850262 3.104334 4.331109 6.182436 5.090387 3.706413 2.199477 3.928749 4.477614 5.283051 4.904202 0.000000 3.286690 3.392795 3.036046 2.896685 5.252518 2.788845 6.583181 4.316468 2.625703 3.084511 2.334640 5.245280 6.126160 5.365801 3.557804 2.138056 4.205616 5.070254 5.163640 4.913802 1.526468 0.000000 1.460629 2.384763 2.387200 2.301670 0.962023 4.878959 3.277361 4.435030 5.422047 5.234176 3.864472 1.841113 3.235456 1.781580 6.154182 4.905125 4.469255 3.660800 3.509721 4.084055 4.023257 4.717036 0.000000 4.257762 4.303730 5.046213 3.062429 6.036826 0.976140 6.329279 1.549341 3.513852 0.977683 3.257157 5.382961 4.755351 4.639993 3.511094 3.077970 3.317024 4.321953 3.117005 2.908613 4.320216 3.425069 5.171959 0.000000 3.341107 2.713780 3.753594 3.034015 5.211559 1.873929 7.043968 3.727463 0.962150 3.107014 0.978604 5.645332 5.085243 4.801832 4.765865 3.516068 4.915958 5.622352 4.527846 4.857634 3.170516 1.975137 4.674100 2.836398 0.000000 3.451898 4.791112 3.873686 3.171872 3.425672 5.720629 0.961174 4.605692 7.125577 5.277489 5.710532 0.978089 4.722182 3.305785 5.340796 4.680521 3.169722 1.739686 3.805840 3.315252 4.710495 5.643783 2.807672 5.566428 6.201101 0.000000 3.324343 3.537795 4.694889 3.120431 3.422304 4.453326 4.024400 3.174944 5.718971 4.877546 4.406282 3.287116 0.961822 0.983055 6.566670 5.688933 4.583066 3.859759 1.634869 3.093742 5.707141 5.792064 2.750446 4.441946 5.033073 3.814839 0.000000 4.323846 5.080330 4.447044 3.105839 6.086316 3.129824 5.530320 3.320847 4.902128 1.876408 4.398643 4.775232 6.290552 5.471571 0.962271 0.996677 1.842733 3.318128 4.411830 3.237194 3.147803 3.008732 5.253114 2.819703 4.055762 4.644123 5.633571 0.000000 4.188506 5.245143 4.802679 2.999128 5.219638 4.247185 3.333359 2.857493 6.375799 3.267369 5.342190 3.180571 4.968204 4.077179 3.413886 3.366832 0.979570 0.985551 2.954165 1.405985 4.628974 4.957162 4.305776 3.702539 5.433958 2.718482 4.084474 2.795282 0.000000 4.061986 4.494257 5.202558 2.920426 5.148785 3.114959 4.548591 1.025408 5.354920 2.867959 4.430774 4.012477 3.234688 3.122671 4.623947 4.258782 2.860220 2.938596 1.003036 1.073492 5.275557 5.046137 4.215408 2.561985 4.559766 4.066227 2.635043 3.816290 2.476342 0.000000 3.414126 3.871788 2.895090 2.995020 5.283537 3.439557 6.242179 4.642822 3.596571 3.340288 3.147664 4.994955 6.534923 5.586505 3.119066 1.685829 3.878436 4.744760 5.425590 4.929756 0.970122 0.972515 4.751823 3.890553 2.910115 5.285409 6.078459 2.674830 4.696117 5.262810 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:.3934,-1.6044,-.2247;-.1453,-2.3038,.9097;-.1787,-2.1508,-1.3893;.0475,-.2502,-.1055;2.1666,-2.568,-.3904;-1.9675,.7416,1.6093;3.5569,.6052,-1.8561;-.1309,1.8248,1.6415;-3.1371,-1.5058,1.8858;-1.8554,1.9212,.6248;-1.693,-1.5783,1.305;2.4141,-.3159,-1.3397;2.3521,-.558,2.7663;2.2862,-.7326,1.2201;-2.3271,2.5705,-1.7781;-2.0313,1.0654,-1.4453;.059,2.3019,-1.2082;1.5524,1.8068,-1.3261;1.4088,1.2118,1.7195;.9697,2.2514,.4767;-1.8243,-1.1016,-1.7597;-2.7602,-.7597,-.6033;1.8525,-1.673,-.2296;-1.6698,1.6694,1.5511;-2.5048,-1.0327,1.3362;2.6007,.5117,-1.8264;2.3987,-.0708,1.9383;-1.759,2.0035,-1.2473;.9734,2.4869,-.9095;.8663,2.0321,1.5224;-2.5727,-.5289,-1.5292; 0.5079906 0.4797311 0.3969742 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= 1.03D-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= 407 406 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99510050945 -1012.99510051 1 1.009877789742e+03 -4.667205853067e+03 1.512102516729e+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. PT93.400S Wed Mar 13 09:09:12 2024 -24.64474 -24.63837 -24.63748 -19.17426 -19.15755 -19.15040 -19.14333 -19.13776 -19.13597 -19.13237 -19.13167 -19.12602 -6.85497 -1.19810 -1.15360 -1.15214 -1.08112 -1.04691 -1.04065 -1.03538 -1.03084 -1.02208 -1.01719 -1.01486 -1.00957 -0.58809 -0.58411 -0.57106 -0.56801 -0.56412 -0.55564 -0.55267 -0.54789 -0.53968 -0.53453 -0.52697 -0.50121 -0.49656 -0.45676 -0.44313 -0.43922 -0.43463 -0.42190 -0.41548 -0.41113 -0.40855 -0.39928 -0.39648 -0.38783 -0.38524 -0.38025 -0.36707 -0.36414 -0.35150 -0.34689 -0.34119 -0.33677 -0.33271 -0.33067 -0.32805 -0.32220 -0.02114 -0.00275 0.01295 0.01836 0.03521 0.05584 0.07098 0.07549 0.08890 0.09227 0.10281 0.10966 0.11373 0.12691 0.13363 0.13790 0.13940 0.14695 0.15329 0.15407 0.15998 0.16256 0.16833 0.17558 0.18526 0.18700 0.18966 0.19548 0.20524 0.20883 0.21837 0.22123 0.22445 0.22954 0.23274 0.23465 0.23889 0.24643 0.24706 0.25463 0.26362 0.26939 0.27258 0.27413 0.27910 0.28458 0.28834 0.29089 0.29780 0.30134 0.30436 0.31627 0.32525 0.33083 0.33953 0.34770 0.35397 0.36690 0.37676 0.38456 0.40169 0.40823 0.41367 0.42859 0.43335 0.44916 0.45917 0.46567 0.48151 0.48492 0.49198 0.50182 0.50928 0.51593 0.52615 0.52998 0.53610 0.53882 0.55036 0.56269 0.56681 0.57869 0.58518 0.59641 0.60055 0.60605 0.62421 0.63011 0.63543 0.64409 0.64646 0.65700 0.66427 0.68638 0.69762 0.72987 0.94087 0.94618 0.95173 0.96658 0.97633 0.98375 0.99309 1.00158 1.00900 1.01842 1.02159 1.02420 1.03228 1.04127 1.04685 1.05576 1.05821 1.07112 1.07864 1.08677 1.08960 1.09848 1.10619 1.11097 1.11859 1.12905 1.14213 1.15295 1.17691 1.19556 1.24530 1.25689 1.25919 1.27498 1.28106 1.29080 1.29661 1.30258 1.32055 1.32860 1.34127 1.35698 1.36714 1.36923 1.38180 1.39136 1.39952 1.40867 1.41907 1.42089 1.43922 1.44223 1.45123 1.47164 1.48175 1.48975 1.51152 1.52176 1.52526 1.53561 1.54160 1.54437 1.56775 1.58012 1.58078 1.59659 1.61714 1.63242 1.64251 1.65897 1.66577 1.68802 1.69440 1.70798 1.72403 1.72997 1.76916 1.78044 1.78397 1.79164 1.80592 1.84084 1.87486 1.90176 1.92779 1.97005 2.01786 2.02255 2.03429 2.03981 2.05393 2.06871 2.15523 2.16768 2.17935 2.19721 2.20312 2.22842 2.25398 2.26805 2.27126 2.29287 2.32533 2.33556 2.33968 2.38008 2.40684 2.42769 2.44001 2.47651 2.50623 2.51611 2.53624 2.54118 2.64438 2.65363 2.66008 2.68380 2.68872 2.70239 2.73596 2.76619 2.77296 2.79290 2.81968 2.83352 2.84970 2.92055 3.05051 3.06644 3.07440 3.10268 3.11042 3.11713 3.12189 3.12783 3.13408 3.14041 3.14932 3.15764 3.18171 3.18406 3.19089 3.21194 3.21874 3.28569 3.29264 3.29615 3.30153 3.30738 3.31141 3.35017 3.35639 3.35665 3.51032 3.53123 3.66429 3.67212 3.70504 3.71104 3.72503 3.73785 3.76014 3.78439 3.80698 3.81121 3.83887 3.84684 3.85680 3.86634 3.87738 3.88699 3.89447 3.90791 3.91509 3.91687 3.92510 3.93894 3.94504 3.94993 3.96958 3.98224 4.10489 4.23340 4.25324 4.37438 4.65591 4.72741 4.97106 4.98828 4.99919 5.01047 5.02276 5.03680 5.04015 5.09788 5.18343 5.31347 5.35954 5.39278 5.40607 5.40838 5.43426 5.45887 5.47554 5.57641 5.64543 5.64779 5.65233 5.65737 5.68122 5.70983 5.72757 5.73761 5.79515 6.34187 6.38281 6.42702 6.43936 6.50835 6.56342 6.60293 6.63756 6.73547 14.57270 49.87650 49.89195 49.89397 49.90617 49.90983 49.92813 49.93612 49.95962 49.98019 66.84399 66.86277 66.87210 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 0.822552 -0.387660 -0.357280 -0.364931 0.310689 0.384923 0.264535 0.517872 0.306553 0.348980 0.295019 0.344190 0.282041 0.372207 0.304904 0.427325 0.380590 0.431147 0.523017 0.527053 0.279064 0.334447 -0.759961 -0.677425 -0.690520 -0.628617 -0.671387 -0.792452 -0.727890 -0.811994 -0.586988 -0.00000 0.7665 -1.4538 1.9596 2.5576 -66.2472 -83.9697 -78.7390 -6.8630 -3.0962 -11.3932 10.0714 -7.6511 -2.4204 -6.8630 -3.0962 -11.3932 20.5484 -22.7339 29.7714 -9.9141 -21.1507 1.6561 2.9213 -11.5388 -10.6418 24.1757 -1366.5739 -1379.7577 -861.3637 3.1405 -165.4443 -98.9971 -43.9094 44.5136 -79.1273 -396.0253 -361.2742 -384.0616 -105.5902 20.8954 -9.8969 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-082 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF44 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9951005 RMSD=3.695e-09 Dipole=0.7866826,0.5508623,0.3002693 Quadrupole=7.0258896,-7.6735709,0.6476813,3.8666929,-4.4120798,7.7566039 PG=C01 [X(B1F3H18O9)] 0 1.3050845797 -0.7298055827 0.609080857 0 1.7201482227 0.0964840303 1.7097304881 0 1.0618429235 -2.0263471748 1.1010590195 0 0.1269101886 -0.1856586599 0.0765047813 0 3.1188986608 -1.145537638 -0.1892780104 0 -1.510442014 1.6950319671 1.4056703459 0 1.3916537172 -1.4499692419 -3.5170656215 0 -1.0915940288 2.1368536799 -0.6380480693 0 -0.5816713816 1.1855038282 3.7236656968 0 -2.5164653053 1.1539320011 0.3721067125 0 0.2779791831 0.6583710258 2.5357322804 0 1.4326465994 -1.2988007786 -1.9690162745 0 2.5067110585 2.4987304396 -0.8086291836 0 2.2365759906 0.9790234264 -1.0164305481 0 -3.8431339021 -0.9186284076 -0.2300918956 0 -2.4849782652 -1.0865944003 0.5385253706 0 -1.9651830241 -0.3932941831 -1.7425930913 0 -0.6616773706 -0.6195744562 -2.6021388054 0 0.3722351064 2.0585384437 -1.4150426241 0 -0.950454054 1.2103504897 -2.0062301754 0 -0.8535797154 -2.0850145575 1.6245253373 0 -1.4457519158 -0.9102311593 2.3986834533 0 2.3033616496 -0.7111264938 -0.4570005705 0 -2.001531961 1.9525024242 0.6023089241 0 -0.6382515176 0.8406111176 2.8272397667 0 0.8437147647 -1.4823899852 -2.7280365267 0 1.9950322692 1.8771587914 -1.3348758495 0 -2.9415146273 -0.5846214401 -0.1915175943 0 -1.4355417589 -0.022000739 -2.4782414345 0 -0.6197917924 2.1232628729 -1.548366345 0 -1.7025322798 -1.7036356398 1.8983255859 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:1.3051,-.7298,.6091;1.7201,.0965,1.7097;1.0618,-2.0263,1.1011;.1269,-.1857,.0765;3.1189,-1.1455,-.1893;-1.5104,1.695,1.4057;1.3917,-1.45,-3.5171;-1.0916,2.1369,-.638;-.5817,1.1855,3.7237;-2.5165,1.1539,.3721;.278,.6584,2.5357;1.4326,-1.2988,-1.969;2.5067,2.4987,-.8086;2.2366,.979,-1.0164;-3.8431,-.9186,-.2301;-2.485,-1.0866,.5385;-1.9652,-.3933,-1.7426;-.6617,-.6196,-2.6021;.3722,2.0585,-1.415;-.9505,1.2104,-2.0062;-.8536,-2.085,1.6245;-1.4458,-.9102,2.3987;2.3034,-.7111,-.457;-2.0015,1.9525,.6023;-.6383,.8406,2.8272;.8437,-1.4824,-2.728;1.995,1.8772,-1.3349;-2.9415,-.5846,-.1915;-1.4355,-.022,-2.4782;-.6198,2.1233,-1.5484;-1.7025,-1.7036,1.8983; 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/ CONF44 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 1132.2662711012 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) -0.0358250144 0.000000 1.437519 0.000000 1.407917 2.304400 0.000000 1.402793 2.299008 2.304766 0.000000 2.024878 2.665587 2.583074 3.153411 0.000000 3.800208 3.617253 4.534104 2.825704 5.660697 0.000000 4.189417 5.460661 4.665626 4.013951 3.761678 6.522769 0.000000 3.939179 4.192978 4.999403 2.718345 5.357587 2.132469 5.226907 0.000000 4.114474 3.246579 4.460403 3.960298 5.868484 2.548595 7.954113 4.493288 0.000000 4.267185 4.566873 4.842503 2.978140 6.112286 1.540495 6.097488 2.004197 3.870061 0.000000 2.587270 1.754380 3.143317 2.604421 4.330195 2.355877 6.505516 3.759591 1.558221 3.568722 0.000000 2.643220 3.944953 3.176819 2.669867 2.456502 5.386401 1.555953 4.466205 6.529615 5.205021 5.045447 0.000000 3.725218 3.568137 5.119656 3.694978 3.746873 4.656884 4.916422 3.620477 5.639536 5.332440 4.420285 4.113558 0.000000 2.535756 2.911619 3.859535 2.646069 2.444675 4.518781 3.587071 3.544074 5.518484 4.954799 4.069002 2.596576 1.557454 0.000000 5.219580 5.978584 5.201711 4.048765 6.965849 3.866315 6.203992 4.131994 5.540461 2.533417 5.207714 5.567966 7.234195 6.417342 0.000000 3.807473 4.522663 3.712078 2.801269 5.651248 3.072313 5.622111 3.703574 4.350877 2.246919 3.829840 4.656241 6.291768 5.383098 1.569577 0.000000 4.042061 5.073469 4.462746 2.780123 5.369036 3.805188 3.941277 2.895656 5.855484 2.677644 4.943869 3.523699 5.406841 4.479436 2.467860 2.440154 0.000000 3.767258 4.977755 4.320093 2.825825 4.515672 4.705352 2.396417 3.411800 6.578793 3.928320 5.377157 2.290935 4.793661 3.670131 3.979661 3.661462 1.577704 0.000000 3.569614 3.928197 4.846918 2.705794 4.394629 3.410723 4.215132 1.659111 5.298910 3.515225 4.192610 3.564139 2.262188 2.190893 5.294994 4.676746 3.403277 3.106519 0.000000 3.961251 4.709690 4.917397 2.728982 5.040948 3.491356 3.852972 1.658388 5.741805 2.848168 4.737420 3.460693 3.878938 3.345202 4.006846 3.755862 1.915948 1.946054 1.678819 0.000000 2.743638 3.374948 1.986530 2.639182 4.466887 3.842931 5.646265 4.795838 3.895718 3.850262 3.104334 4.331109 6.182436 5.090387 3.706413 2.199477 3.928749 4.477614 5.283051 4.904202 0.000000 3.286690 3.392795 3.036046 2.896685 5.252518 2.788845 6.583181 4.316468 2.625703 3.084511 2.334640 5.245280 6.126160 5.365801 3.557804 2.138056 4.205616 5.070254 5.163640 4.913802 1.526468 0.000000 1.460629 2.384763 2.387200 2.301670 0.962023 4.878959 3.277361 4.435030 5.422047 5.234176 3.864472 1.841113 3.235456 1.781580 6.154182 4.905125 4.469255 3.660800 3.509721 4.084055 4.023257 4.717036 0.000000 4.257762 4.303730 5.046213 3.062429 6.036826 0.976140 6.329279 1.549341 3.513852 0.977683 3.257157 5.382961 4.755351 4.639993 3.511094 3.077970 3.317024 4.321953 3.117005 2.908613 4.320216 3.425069 5.171959 0.000000 3.341107 2.713780 3.753594 3.034015 5.211559 1.873929 7.043968 3.727463 0.962150 3.107014 0.978604 5.645332 5.085243 4.801832 4.765865 3.516068 4.915958 5.622352 4.527846 4.857634 3.170516 1.975137 4.674100 2.836398 0.000000 3.451898 4.791112 3.873686 3.171872 3.425672 5.720629 0.961174 4.605692 7.125577 5.277489 5.710532 0.978089 4.722182 3.305785 5.340796 4.680521 3.169722 1.739686 3.805840 3.315252 4.710495 5.643783 2.807672 5.566428 6.201101 0.000000 3.324343 3.537795 4.694889 3.120431 3.422304 4.453326 4.024400 3.174944 5.718971 4.877546 4.406282 3.287116 0.961822 0.983055 6.566670 5.688933 4.583066 3.859759 1.634869 3.093742 5.707141 5.792064 2.750446 4.441946 5.033073 3.814839 0.000000 4.323846 5.080330 4.447044 3.105839 6.086316 3.129824 5.530320 3.320847 4.902128 1.876408 4.398643 4.775232 6.290552 5.471571 0.962271 0.996677 1.842733 3.318128 4.411830 3.237194 3.147803 3.008732 5.253114 2.819703 4.055762 4.644123 5.633571 0.000000 4.188506 5.245143 4.802679 2.999128 5.219638 4.247185 3.333359 2.857493 6.375799 3.267369 5.342190 3.180571 4.968204 4.077179 3.413886 3.366832 0.979570 0.985551 2.954165 1.405985 4.628974 4.957162 4.305776 3.702539 5.433958 2.718482 4.084474 2.795282 0.000000 4.061986 4.494257 5.202558 2.920426 5.148785 3.114959 4.548591 1.025408 5.354920 2.867959 4.430774 4.012477 3.234688 3.122671 4.623947 4.258782 2.860220 2.938596 1.003036 1.073492 5.275557 5.046137 4.215408 2.561985 4.559766 4.066227 2.635043 3.816290 2.476342 0.000000 3.414126 3.871788 2.895090 2.995020 5.283537 3.439557 6.242179 4.642822 3.596571 3.340288 3.147664 4.994955 6.534923 5.586505 3.119066 1.685829 3.878436 4.744760 5.425590 4.929756 0.970122 0.972515 4.751823 3.890553 2.910115 5.285409 6.078459 2.674830 4.696117 5.262810 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:.3934,-1.6044,-.2247;-.1453,-2.3038,.9097;-.1787,-2.1508,-1.3893;.0475,-.2502,-.1055;2.1666,-2.568,-.3904;-1.9675,.7416,1.6093;3.5569,.6052,-1.8561;-.1309,1.8248,1.6415;-3.1371,-1.5058,1.8858;-1.8554,1.9212,.6248;-1.693,-1.5783,1.305;2.4141,-.3159,-1.3397;2.3521,-.558,2.7663;2.2862,-.7326,1.2201;-2.3271,2.5705,-1.7781;-2.0313,1.0654,-1.4453;.059,2.3019,-1.2082;1.5524,1.8068,-1.3261;1.4088,1.2118,1.7195;.9697,2.2514,.4767;-1.8243,-1.1016,-1.7597;-2.7602,-.7597,-.6033;1.8525,-1.673,-.2296;-1.6698,1.6694,1.5511;-2.5048,-1.0327,1.3362;2.6007,.5117,-1.8264;2.3987,-.0708,1.9383;-1.759,2.0035,-1.2473;.9734,2.4869,-.9095;.8663,2.0321,1.5224;-2.5727,-.5289,-1.5292; 0.5079906 0.4797311 0.3969742 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= 1.03D-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= 407 406 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99510050945 -1012.99510051 1 1.009877789742e+03 -4.667205853067e+03 1.512102516729e+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. PT7172.200S Wed Mar 13 09:26:19 2024 -24.64474 -24.63837 -24.63748 -19.17426 -19.15755 -19.15040 -19.14333 -19.13776 -19.13597 -19.13237 -19.13167 -19.12602 -6.85497 -1.19810 -1.15360 -1.15214 -1.08112 -1.04691 -1.04065 -1.03538 -1.03084 -1.02208 -1.01719 -1.01486 -1.00957 -0.58809 -0.58411 -0.57106 -0.56801 -0.56412 -0.55564 -0.55267 -0.54789 -0.53968 -0.53453 -0.52697 -0.50121 -0.49656 -0.45676 -0.44313 -0.43922 -0.43463 -0.42190 -0.41548 -0.41113 -0.40855 -0.39928 -0.39648 -0.38783 -0.38524 -0.38025 -0.36707 -0.36414 -0.35150 -0.34689 -0.34119 -0.33677 -0.33271 -0.33067 -0.32805 -0.32220 -0.02114 -0.00275 0.01295 0.01836 0.03521 0.05584 0.07098 0.07549 0.08890 0.09227 0.10281 0.10966 0.11373 0.12691 0.13363 0.13790 0.13940 0.14695 0.15329 0.15407 0.15998 0.16256 0.16833 0.17558 0.18526 0.18700 0.18966 0.19548 0.20524 0.20883 0.21837 0.22123 0.22445 0.22954 0.23274 0.23465 0.23889 0.24643 0.24706 0.25463 0.26362 0.26939 0.27258 0.27413 0.27910 0.28458 0.28834 0.29089 0.29780 0.30134 0.30436 0.31627 0.32525 0.33083 0.33953 0.34770 0.35397 0.36690 0.37676 0.38456 0.40169 0.40823 0.41367 0.42859 0.43335 0.44916 0.45917 0.46567 0.48151 0.48492 0.49198 0.50182 0.50928 0.51593 0.52615 0.52998 0.53610 0.53882 0.55036 0.56269 0.56681 0.57869 0.58518 0.59641 0.60055 0.60605 0.62421 0.63011 0.63543 0.64409 0.64646 0.65700 0.66427 0.68638 0.69762 0.72987 0.94087 0.94618 0.95173 0.96658 0.97633 0.98375 0.99309 1.00158 1.00900 1.01842 1.02159 1.02420 1.03228 1.04127 1.04685 1.05576 1.05821 1.07112 1.07864 1.08677 1.08960 1.09848 1.10619 1.11097 1.11859 1.12905 1.14213 1.15295 1.17691 1.19556 1.24530 1.25689 1.25919 1.27498 1.28106 1.29080 1.29661 1.30258 1.32055 1.32860 1.34127 1.35698 1.36714 1.36923 1.38180 1.39136 1.39952 1.40867 1.41907 1.42089 1.43922 1.44223 1.45123 1.47164 1.48175 1.48975 1.51152 1.52176 1.52526 1.53561 1.54160 1.54437 1.56775 1.58012 1.58078 1.59659 1.61714 1.63242 1.64251 1.65897 1.66577 1.68802 1.69440 1.70798 1.72403 1.72997 1.76916 1.78044 1.78397 1.79164 1.80592 1.84084 1.87486 1.90176 1.92779 1.97005 2.01786 2.02255 2.03429 2.03981 2.05393 2.06871 2.15523 2.16768 2.17935 2.19721 2.20312 2.22842 2.25398 2.26805 2.27126 2.29287 2.32533 2.33556 2.33968 2.38008 2.40684 2.42769 2.44001 2.47651 2.50623 2.51611 2.53624 2.54118 2.64438 2.65363 2.66008 2.68380 2.68872 2.70239 2.73596 2.76619 2.77296 2.79290 2.81968 2.83352 2.84970 2.92055 3.05051 3.06644 3.07440 3.10268 3.11042 3.11713 3.12189 3.12783 3.13408 3.14041 3.14932 3.15764 3.18171 3.18406 3.19089 3.21194 3.21874 3.28569 3.29264 3.29615 3.30153 3.30738 3.31141 3.35017 3.35639 3.35665 3.51032 3.53123 3.66429 3.67212 3.70504 3.71104 3.72503 3.73785 3.76014 3.78439 3.80698 3.81121 3.83887 3.84684 3.85680 3.86634 3.87738 3.88699 3.89447 3.90791 3.91509 3.91687 3.92510 3.93894 3.94504 3.94993 3.96958 3.98224 4.10489 4.23340 4.25324 4.37438 4.65591 4.72741 4.97106 4.98828 4.99919 5.01047 5.02276 5.03680 5.04015 5.09788 5.18343 5.31347 5.35954 5.39278 5.40607 5.40838 5.43426 5.45887 5.47554 5.57641 5.64543 5.64779 5.65233 5.65737 5.68122 5.70983 5.72757 5.73761 5.79515 6.34187 6.38281 6.42702 6.43936 6.50835 6.56342 6.60293 6.63756 6.73547 14.57270 49.87650 49.89195 49.89397 49.90617 49.90983 49.92813 49.93612 49.95962 49.98019 66.84399 66.86277 66.87210 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 0.822552 -0.387660 -0.357280 -0.364931 0.310689 0.384923 0.264535 0.517872 0.306553 0.348980 0.295019 0.344190 0.282041 0.372207 0.304904 0.427325 0.380590 0.431147 0.523017 0.527053 0.279064 0.334447 -0.759961 -0.677425 -0.690520 -0.628617 -0.671387 -0.792452 -0.727890 -0.811994 -0.586988 -0.00000 0.7665 -1.4538 1.9596 2.5576 -66.2472 -83.9697 -78.7390 -6.8630 -3.0962 -11.3932 10.0714 -7.6511 -2.4204 -6.8630 -3.0962 -11.3932 20.5484 -22.7339 29.7714 -9.9141 -21.1507 1.6561 2.9213 -11.5388 -10.6418 24.1757 -1366.5739 -1379.7577 -861.3637 3.1405 -165.4443 -98.9971 -43.9094 44.5136 -79.1273 -396.0253 -361.2742 -384.0616 -105.5902 20.8954 -9.8969 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-082 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF44 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9951005 RMSD=3.696e-09 Dipole=0.7866826,0.5508623,0.3002693 Quadrupole=7.0258896,-7.6735709,0.6476813,3.8666929,-4.4120798,7.7566039 PG=C01 [X(B1F3H18O9)] 0 1.3050845797 -0.7298055827 0.609080857 0 1.7201482227 0.0964840303 1.7097304881 0 1.0618429235 -2.0263471748 1.1010590195 0 0.1269101886 -0.1856586599 0.0765047813 0 3.1188986608 -1.145537638 -0.1892780104 0 -1.510442014 1.6950319671 1.4056703459 0 1.3916537172 -1.4499692419 -3.5170656215 0 -1.0915940288 2.1368536799 -0.6380480693 0 -0.5816713816 1.1855038282 3.7236656968 0 -2.5164653053 1.1539320011 0.3721067125 0 0.2779791831 0.6583710258 2.5357322804 0 1.4326465994 -1.2988007786 -1.9690162745 0 2.5067110585 2.4987304396 -0.8086291836 0 2.2365759906 0.9790234264 -1.0164305481 0 -3.8431339021 -0.9186284076 -0.2300918956 0 -2.4849782652 -1.0865944003 0.5385253706 0 -1.9651830241 -0.3932941831 -1.7425930913 0 -0.6616773706 -0.6195744562 -2.6021388054 0 0.3722351064 2.0585384437 -1.4150426241 0 -0.950454054 1.2103504897 -2.0062301754 0 -0.8535797154 -2.0850145575 1.6245253373 0 -1.4457519158 -0.9102311593 2.3986834533 0 2.3033616496 -0.7111264938 -0.4570005705 0 -2.001531961 1.9525024242 0.6023089241 0 -0.6382515176 0.8406111176 2.8272397667 0 0.8437147647 -1.4823899852 -2.7280365267 0 1.9950322692 1.8771587914 -1.3348758495 0 -2.9415146273 -0.5846214401 -0.1915175943 0 -1.4355417589 -0.022000739 -2.4782414345 0 -0.6197917924 2.1232628729 -1.548366345 0 -1.7025322798 -1.7036356398 1.8983255859 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=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;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:1.3051,-.7298,.6091;1.7201,.0965,1.7097;1.0618,-2.0263,1.1011;.1269,-.1857,.0765;3.1189,-1.1455,-.1893;-1.5104,1.695,1.4057;1.3917,-1.45,-3.5171;-1.0916,2.1369,-.638;-.5817,1.1855,3.7237;-2.5165,1.1539,.3721;.278,.6584,2.5357;1.4326,-1.2988,-1.969;2.5067,2.4987,-.8086;2.2366,.979,-1.0164;-3.8431,-.9186,-.2301;-2.485,-1.0866,.5385;-1.9652,-.3933,-1.7426;-.6617,-.6196,-2.6021;.3722,2.0585,-1.415;-.9505,1.2104,-2.0062;-.8536,-2.085,1.6245;-1.4458,-.9102,2.3987;2.3034,-.7111,-.457;-2.0015,1.9525,.6023;-.6383,.8406,2.8272;.8437,-1.4824,-2.728;1.995,1.8772,-1.3349;-2.9415,-.5846,-.1915;-1.4355,-.022,-2.4782;-.6198,2.1233,-1.5484;-1.7025,-1.7036,1.8983; 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/ CONF44 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 1132.2662711012 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) -0.0358250144 0.000000 1.437519 0.000000 1.407917 2.304400 0.000000 1.402793 2.299008 2.304766 0.000000 2.024878 2.665587 2.583074 3.153411 0.000000 3.800208 3.617253 4.534104 2.825704 5.660697 0.000000 4.189417 5.460661 4.665626 4.013951 3.761678 6.522769 0.000000 3.939179 4.192978 4.999403 2.718345 5.357587 2.132469 5.226907 0.000000 4.114474 3.246579 4.460403 3.960298 5.868484 2.548595 7.954113 4.493288 0.000000 4.267185 4.566873 4.842503 2.978140 6.112286 1.540495 6.097488 2.004197 3.870061 0.000000 2.587270 1.754380 3.143317 2.604421 4.330195 2.355877 6.505516 3.759591 1.558221 3.568722 0.000000 2.643220 3.944953 3.176819 2.669867 2.456502 5.386401 1.555953 4.466205 6.529615 5.205021 5.045447 0.000000 3.725218 3.568137 5.119656 3.694978 3.746873 4.656884 4.916422 3.620477 5.639536 5.332440 4.420285 4.113558 0.000000 2.535756 2.911619 3.859535 2.646069 2.444675 4.518781 3.587071 3.544074 5.518484 4.954799 4.069002 2.596576 1.557454 0.000000 5.219580 5.978584 5.201711 4.048765 6.965849 3.866315 6.203992 4.131994 5.540461 2.533417 5.207714 5.567966 7.234195 6.417342 0.000000 3.807473 4.522663 3.712078 2.801269 5.651248 3.072313 5.622111 3.703574 4.350877 2.246919 3.829840 4.656241 6.291768 5.383098 1.569577 0.000000 4.042061 5.073469 4.462746 2.780123 5.369036 3.805188 3.941277 2.895656 5.855484 2.677644 4.943869 3.523699 5.406841 4.479436 2.467860 2.440154 0.000000 3.767258 4.977755 4.320093 2.825825 4.515672 4.705352 2.396417 3.411800 6.578793 3.928320 5.377157 2.290935 4.793661 3.670131 3.979661 3.661462 1.577704 0.000000 3.569614 3.928197 4.846918 2.705794 4.394629 3.410723 4.215132 1.659111 5.298910 3.515225 4.192610 3.564139 2.262188 2.190893 5.294994 4.676746 3.403277 3.106519 0.000000 3.961251 4.709690 4.917397 2.728982 5.040948 3.491356 3.852972 1.658388 5.741805 2.848168 4.737420 3.460693 3.878938 3.345202 4.006846 3.755862 1.915948 1.946054 1.678819 0.000000 2.743638 3.374948 1.986530 2.639182 4.466887 3.842931 5.646265 4.795838 3.895718 3.850262 3.104334 4.331109 6.182436 5.090387 3.706413 2.199477 3.928749 4.477614 5.283051 4.904202 0.000000 3.286690 3.392795 3.036046 2.896685 5.252518 2.788845 6.583181 4.316468 2.625703 3.084511 2.334640 5.245280 6.126160 5.365801 3.557804 2.138056 4.205616 5.070254 5.163640 4.913802 1.526468 0.000000 1.460629 2.384763 2.387200 2.301670 0.962023 4.878959 3.277361 4.435030 5.422047 5.234176 3.864472 1.841113 3.235456 1.781580 6.154182 4.905125 4.469255 3.660800 3.509721 4.084055 4.023257 4.717036 0.000000 4.257762 4.303730 5.046213 3.062429 6.036826 0.976140 6.329279 1.549341 3.513852 0.977683 3.257157 5.382961 4.755351 4.639993 3.511094 3.077970 3.317024 4.321953 3.117005 2.908613 4.320216 3.425069 5.171959 0.000000 3.341107 2.713780 3.753594 3.034015 5.211559 1.873929 7.043968 3.727463 0.962150 3.107014 0.978604 5.645332 5.085243 4.801832 4.765865 3.516068 4.915958 5.622352 4.527846 4.857634 3.170516 1.975137 4.674100 2.836398 0.000000 3.451898 4.791112 3.873686 3.171872 3.425672 5.720629 0.961174 4.605692 7.125577 5.277489 5.710532 0.978089 4.722182 3.305785 5.340796 4.680521 3.169722 1.739686 3.805840 3.315252 4.710495 5.643783 2.807672 5.566428 6.201101 0.000000 3.324343 3.537795 4.694889 3.120431 3.422304 4.453326 4.024400 3.174944 5.718971 4.877546 4.406282 3.287116 0.961822 0.983055 6.566670 5.688933 4.583066 3.859759 1.634869 3.093742 5.707141 5.792064 2.750446 4.441946 5.033073 3.814839 0.000000 4.323846 5.080330 4.447044 3.105839 6.086316 3.129824 5.530320 3.320847 4.902128 1.876408 4.398643 4.775232 6.290552 5.471571 0.962271 0.996677 1.842733 3.318128 4.411830 3.237194 3.147803 3.008732 5.253114 2.819703 4.055762 4.644123 5.633571 0.000000 4.188506 5.245143 4.802679 2.999128 5.219638 4.247185 3.333359 2.857493 6.375799 3.267369 5.342190 3.180571 4.968204 4.077179 3.413886 3.366832 0.979570 0.985551 2.954165 1.405985 4.628974 4.957162 4.305776 3.702539 5.433958 2.718482 4.084474 2.795282 0.000000 4.061986 4.494257 5.202558 2.920426 5.148785 3.114959 4.548591 1.025408 5.354920 2.867959 4.430774 4.012477 3.234688 3.122671 4.623947 4.258782 2.860220 2.938596 1.003036 1.073492 5.275557 5.046137 4.215408 2.561985 4.559766 4.066227 2.635043 3.816290 2.476342 0.000000 3.414126 3.871788 2.895090 2.995020 5.283537 3.439557 6.242179 4.642822 3.596571 3.340288 3.147664 4.994955 6.534923 5.586505 3.119066 1.685829 3.878436 4.744760 5.425590 4.929756 0.970122 0.972515 4.751823 3.890553 2.910115 5.285409 6.078459 2.674830 4.696117 5.262810 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:.3934,-1.6044,-.2247;-.1453,-2.3038,.9097;-.1787,-2.1508,-1.3893;.0475,-.2502,-.1055;2.1666,-2.568,-.3904;-1.9675,.7416,1.6093;3.5569,.6052,-1.8561;-.1309,1.8248,1.6415;-3.1371,-1.5058,1.8858;-1.8554,1.9212,.6248;-1.693,-1.5783,1.305;2.4141,-.3159,-1.3397;2.3521,-.558,2.7663;2.2862,-.7326,1.2201;-2.3271,2.5705,-1.7781;-2.0313,1.0654,-1.4453;.059,2.3019,-1.2082;1.5524,1.8068,-1.3261;1.4088,1.2118,1.7195;.9697,2.2514,.4767;-1.8243,-1.1016,-1.7597;-2.7602,-.7597,-.6033;1.8525,-1.673,-.2296;-1.6698,1.6694,1.5511;-2.5048,-1.0327,1.3362;2.6007,.5117,-1.8264;2.3987,-.0708,1.9383;-1.759,2.0035,-1.2473;.9734,2.4869,-.9095;.8663,2.0321,1.5224;-2.5727,-.5289,-1.5292; 0.5079906 0.4797311 0.3969742 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 669 RedAO= T EigKep= 3.02D-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= 740 740 740 740 740 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.00240934238 -1013.04450254087 -0.042093198484 -1013.04470943845 -0.000206897588 -1013.04500198990 -0.000292551444 -1013.04501763355 -0.000015643652 -1013.04501902965 -0.000001396095 -1013.04501913611 -0.000000106462 -1013.04501915373 -0.000000017619 -1013.04501915381 -0.000000000088 -1013.04501915 9 1.009733169952e+03 -4.667458062780e+03 1.512449427587e+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. PT2885.900S Wed Mar 13 09:32:22 2024 -24.64071 -24.63465 -24.63266 -19.17360 -19.15479 -19.14883 -19.14216 -19.13501 -19.13381 -19.13258 -19.13147 -19.12480 -6.84253 -1.19183 -1.14808 -1.14687 -1.07949 -1.04340 -1.03780 -1.03339 -1.02871 -1.02002 -1.01458 -1.01197 -1.00745 -0.58621 -0.57914 -0.56766 -0.56613 -0.56081 -0.55352 -0.55041 -0.54647 -0.53807 -0.53190 -0.52217 -0.49620 -0.49132 -0.45566 -0.44009 -0.43812 -0.43361 -0.41965 -0.41380 -0.41028 -0.40596 -0.39763 -0.39568 -0.38561 -0.38386 -0.37809 -0.36421 -0.36149 -0.34950 -0.34604 -0.34064 -0.33651 -0.33120 -0.33048 -0.32830 -0.32156 -0.02053 -0.00202 0.01248 0.01829 0.03378 0.05507 0.06958 0.07376 0.08786 0.09132 0.10139 0.10845 0.11329 0.12559 0.13225 0.13564 0.13714 0.14351 0.15223 0.15256 0.15752 0.16088 0.16532 0.17364 0.18332 0.18430 0.18618 0.19235 0.20001 0.20587 0.21368 0.21748 0.22077 0.22253 0.22841 0.23018 0.23469 0.23953 0.24374 0.25148 0.25645 0.26070 0.26443 0.26881 0.27072 0.27547 0.28170 0.28603 0.28796 0.29496 0.30011 0.30858 0.31558 0.32107 0.33151 0.33369 0.34581 0.35514 0.36504 0.37580 0.37924 0.39380 0.40083 0.40842 0.41306 0.41980 0.42431 0.43669 0.44432 0.44975 0.45753 0.46984 0.47687 0.48786 0.49303 0.49742 0.49944 0.50566 0.50989 0.51551 0.51892 0.53109 0.53361 0.53714 0.54880 0.55170 0.55573 0.56116 0.57467 0.57767 0.57993 0.58900 0.59381 0.59988 0.60932 0.62004 0.62553 0.63960 0.64911 0.66081 0.66792 0.68551 0.68866 0.69433 0.69983 0.71483 0.72285 0.73664 0.74424 0.75116 0.76337 0.77900 0.79083 0.79982 0.81188 0.81824 0.83816 0.84564 0.85267 0.86400 0.86809 0.87802 0.88013 0.89844 0.90469 0.90635 0.91172 0.92774 0.93399 0.94150 0.94697 0.95314 0.95810 0.95982 0.96426 0.97377 0.97959 0.98304 0.99062 0.99686 1.00590 1.01136 1.01383 1.02052 1.03305 1.03395 1.03714 1.04619 1.04847 1.05977 1.06987 1.07735 1.07983 1.08804 1.09201 1.09653 1.10053 1.10860 1.11929 1.12340 1.13268 1.13890 1.14248 1.15984 1.16871 1.17269 1.18541 1.19523 1.20286 1.20938 1.21799 1.22516 1.22751 1.24525 1.24976 1.25910 1.26349 1.27289 1.28510 1.28676 1.30002 1.30411 1.31006 1.31576 1.33150 1.33683 1.34674 1.35425 1.35615 1.36568 1.37812 1.38150 1.38640 1.39340 1.40334 1.41013 1.41807 1.43346 1.44971 1.45456 1.46221 1.46899 1.47815 1.48780 1.49514 1.50583 1.51750 1.51784 1.52471 1.53181 1.53870 1.56223 1.56917 1.57751 1.58621 1.59283 1.60141 1.62493 1.63145 1.63650 1.66141 1.67560 1.68367 1.69948 1.70408 1.70712 1.72877 1.73757 1.74410 1.75480 1.77086 1.78909 1.79673 1.80164 1.80820 1.83291 1.83685 1.85661 1.86191 1.89309 1.91608 1.91918 1.93091 1.95288 1.96786 1.99540 2.02010 2.03619 2.04856 2.06919 2.08180 2.08436 2.10028 2.11861 2.14309 2.16391 2.20634 2.21852 2.22660 2.25466 2.27015 2.28736 2.29871 2.31963 2.32992 2.33877 2.41908 2.43197 2.55853 2.56801 2.60818 2.66810 2.71286 2.73001 2.74243 2.74351 2.76034 2.77818 2.78556 2.80084 2.82172 2.83272 2.84690 2.86146 2.86749 2.89345 2.91971 2.93962 2.97626 2.99679 2.99991 3.02323 3.03443 3.08271 3.11921 3.15062 3.17092 3.19563 3.20522 3.21775 3.23393 3.23407 3.25252 3.27804 3.29361 3.30180 3.31272 3.32664 3.35269 3.35460 3.36673 3.37402 3.39704 3.39988 3.40794 3.41857 3.42395 3.43372 3.43787 3.44805 3.46521 3.47383 3.47719 3.48722 3.48938 3.49876 3.51368 3.52631 3.52816 3.54097 3.54333 3.56053 3.57937 3.59189 3.60617 3.60654 3.62385 3.63867 3.69121 3.79002 3.79337 3.81135 3.81525 3.86081 3.88498 3.89324 3.90855 3.93465 3.96237 4.00386 4.01822 4.03082 4.03414 4.06235 4.07857 4.09620 4.11134 4.12268 4.15330 4.16173 4.17081 4.19511 4.21292 4.23270 4.23733 4.24043 4.25833 4.30314 4.31793 4.32782 4.34567 4.35311 4.36419 4.38407 4.39503 4.40936 4.42670 4.59831 4.62175 4.63864 4.64500 4.64812 4.66995 4.68447 4.69655 4.70616 4.70841 4.72033 4.72607 4.73596 4.76354 4.77392 4.80082 4.81803 4.83023 4.83589 4.84829 4.85663 4.87686 4.88568 4.89123 4.89931 4.91372 4.93694 4.94672 4.96304 4.99302 5.00357 5.01938 5.03765 5.06494 5.07893 5.08213 5.10206 5.10419 5.11892 5.13122 5.13562 5.15184 5.15595 5.16839 5.17955 5.19236 5.20549 5.21939 5.23164 5.23634 5.25036 5.25561 5.27296 5.27977 5.28954 5.30061 5.30709 5.31507 5.32955 5.33492 5.34652 5.35964 5.36814 5.38052 5.39216 5.40642 5.40809 5.42791 5.44047 5.44785 5.45190 5.45860 5.47909 5.48151 5.49505 5.50206 5.52172 5.52688 5.53791 5.54798 5.55099 5.57453 5.57694 5.58129 5.58285 5.58981 5.59847 5.60783 5.62033 5.62485 5.63986 5.64915 5.66727 5.69620 5.71845 5.74273 5.75181 5.76043 5.76796 5.77268 5.79611 5.82261 5.82773 5.86328 5.88923 5.89779 5.91212 5.92222 5.96108 6.19210 6.45562 6.49027 6.52685 6.57863 6.59728 6.65446 6.66436 6.66529 6.68003 6.68278 6.69623 6.72167 6.73501 6.75305 6.76795 6.77893 6.84549 6.88110 6.89694 6.93901 6.95343 6.97262 6.98231 6.99704 7.00329 7.01378 7.02587 7.03209 7.04374 7.04761 7.05354 7.06739 7.08429 7.09394 7.11474 7.14328 7.15819 7.16222 7.18246 7.26235 7.35812 7.38368 7.41184 7.46407 7.50185 7.68167 8.05995 8.10328 14.35058 14.36352 14.37211 14.37380 14.38894 14.39251 14.39736 14.40460 14.40555 14.40881 14.42600 14.42706 14.42948 14.43619 14.44115 14.44851 14.45284 14.46303 14.46859 14.47604 14.47941 14.48858 14.49439 14.50250 14.50422 14.53290 14.60113 14.65851 14.66524 14.66801 14.67361 14.68011 14.68297 14.70285 14.71734 14.83041 14.88582 14.98490 15.03334 15.05152 15.05345 15.05867 15.07373 15.07449 15.09578 16.05921 19.36572 19.36593 19.38973 19.39212 19.40389 19.41908 19.44426 19.47183 19.49339 19.51719 19.52694 19.54732 19.61505 19.66290 19.74217 50.00400 50.00803 50.01613 50.02380 50.03729 50.06504 50.07718 50.09898 50.16915 67.00559 67.08883 67.09979 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 1.262569 -0.488920 -0.455915 -0.362341 0.250932 0.391596 0.229452 0.617348 0.269961 0.366169 0.304708 0.387898 0.238230 0.416806 0.268284 0.490527 0.389650 0.466335 0.596389 0.664068 0.265673 0.314795 -0.938555 -0.774010 -0.627822 -0.643706 -0.699030 -0.785127 -0.828000 -0.986689 -0.601275 -0.00000 0.7555 -1.0740 1.9177 2.3242 -65.9546 -82.9568 -77.9591 -6.5381 -2.9119 -10.8312 9.6689 -7.3333 -2.3356 -6.5381 -2.9119 -10.8312 18.9495 -19.6169 28.9732 -8.8457 -19.4688 1.6993 2.6824 -10.1049 -9.9760 23.3113 -1362.8983 -1365.5695 -856.3498 5.8326 -158.8097 -96.2068 -41.7817 43.7529 -74.8489 -395.8783 -357.2239 -380.3451 -102.3442 20.0000 -9.0202 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-082 LAMSABHI 13-Mar-2024 0 Single Point 9-agua-BF3/ CONF44 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0450192 RMSD=7.831e-09 Dipole=0.6719398,0.5839889,0.2088658 Quadrupole=6.7009923,-7.3215315,0.6205392,3.694979,-4.2519512,7.3614773 PG=C01 [X(B1F3H18O9)] 0 1.3050845797 -0.7298055827 0.609080857 0 1.7201482227 0.0964840303 1.7097304881 0 1.0618429235 -2.0263471748 1.1010590195 0 0.1269101886 -0.1856586599 0.0765047813 0 3.1188986608 -1.145537638 -0.1892780104 0 -1.510442014 1.6950319671 1.4056703459 0 1.3916537172 -1.4499692419 -3.5170656215 0 -1.0915940288 2.1368536799 -0.6380480693 0 -0.5816713816 1.1855038282 3.7236656968 0 -2.5164653053 1.1539320011 0.3721067125 0 0.2779791831 0.6583710258 2.5357322804 0 1.4326465994 -1.2988007786 -1.9690162745 0 2.5067110585 2.4987304396 -0.8086291836 0 2.2365759906 0.9790234264 -1.0164305481 0 -3.8431339021 -0.9186284076 -0.2300918956 0 -2.4849782652 -1.0865944003 0.5385253706 0 -1.9651830241 -0.3932941831 -1.7425930913 0 -0.6616773706 -0.6195744562 -2.6021388054 0 0.3722351064 2.0585384437 -1.4150426241 0 -0.950454054 1.2103504897 -2.0062301754 0 -0.8535797154 -2.0850145575 1.6245253373 0 -1.4457519158 -0.9102311593 2.3986834533 0 2.3033616496 -0.7111264938 -0.4570005705 0 -2.001531961 1.9525024242 0.6023089241 0 -0.6382515176 0.8406111176 2.8272397667 0 0.8437147647 -1.4823899852 -2.7280365267 0 1.9950322692 1.8771587914 -1.3348758495 0 -2.9415146273 -0.5846214401 -0.1915175943 0 -1.4355417589 -0.022000739 -2.4782414345 0 -0.6197917924 2.1232628729 -1.548366345 0 -1.7025322798 -1.7036356398 1.8983255859