Gaussian 16 GINC-CIBELES2-066 LAMSABHI Optimization 9-agua-BF3/ CONF31 gas EM64L-G16RevC.01 14-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:.4046,-1.1048,1.1947;-.0645,-.8687,-.1128;-.3604,-2.1281,1.7848;1.7627,-1.5366,1.1176;.3988,.0048,2.8775;-1.2361,1.1866,1.4225;.0741,.5786,-2.6779;-.866,2.5161,.0115;-2.4175,-2.9728,-.5126;-2.3018,1.1927,.2934;-2.0856,-2.2332,.7789;-1.4149,.7498,-2.1978;4.2112,-.2184,-.5696;2.8489,-.6945,.0067;-2.7654,-.7565,-.7245;-3.7325,.2899,-1.3537;2.5124,1.4904,.0924;1.4695,1.4772,1.2271;.7423,2.5913,-.251;-.3118,2.2184,-1.517;2.1049,-.3205,-2.165;.8968,-1.181,-1.8739;.2988,.1474,1.9318;-1.8141,1.7791,.9097;-2.7475,-2.2836,.0723;-.6516,1.2401,-2.5486;3.2627,-.0689,-.6207;-2.816,.1604,-1.0918;1.9098,2.0739,.5903;-.1599,2.8326,-.6794;1.2914,-.6512,-2.5769; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6127291/Gau-117015.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6127291/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CONF31 #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/ CONF31 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 R35 1 1 1 1 3 4 5 6 6 7 7 8 8 9 10 10 11 12 12 13 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 2 3 4 23 11 14 23 23 24 26 31 24 30 25 24 28 25 26 28 27 27 25 28 28 27 29 23 29 29 30 26 30 27 31 31 1.409 1.4073 1.4272 1.4569 1.9998 1.7672 0.9616 1.9223 0.9737 0.9904 1.7333 1.4996 1.0374 0.9622 0.9805 1.8025 0.9695 0.9727 1.8798 0.9616 0.9778 1.7226 0.989 0.9619 1.8715 0.9755 1.9067 0.9774 1.5293 1.0275 1.4618 1.0497 1.9465 0.9699 0.9647 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 2 2 2 3 3 4 1 1 23 3 26 27 23 27 1 1 1 5 5 6 6 6 8 9 9 11 7 7 12 13 13 13 14 14 17 10 10 10 12 12 15 17 17 18 8 8 19 7 7 21 1 1 1 1 1 1 3 4 6 11 12 17 18 21 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 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 14 24 25 28 29 29 31 5 6 18 6 18 18 8 10 10 11 15 15 12 20 20 14 17 21 17 21 21 12 15 16 15 16 16 18 19 19 19 20 20 21 22 22 109.2659 108.5033 107.5341 108.6592 111.9252 110.8831 107.2322 118.3394 160.4688 163.399 162.7751 160.136 160.5779 151.6252 111.2557 112.8669 111.5867 115.0727 113.768 90.8775 103.8366 105.2148 103.4136 104.2447 110.9414 107.3456 106.5841 111.6368 105.3812 106.4983 120.3152 127.4958 96.8303 100.0538 99.8777 93.4384 103.3535 113.8193 118.1061 120.5163 105.9375 104.2208 113.1558 102.7702 104.3711 104.7423 108.8059 111.8287 98.3288 102.7589 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 26 24 24 4 25 29 26 26 24 24 4 25 29 26 7 8 10 14 15 19 20 7 8 10 14 15 19 20 31 30 28 27 28 30 30 31 30 28 27 28 30 30 2 2 1 7 1 2 1 2 2 1 7 1 2 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 168.8981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 168.5534 173.8729 168.7462 179.4809 172.3905 173.8479 181.7431 177.4885 193.4004 170.6065 186.5103 171.0506 186.2266 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 2 4 23 2 3 23 2 2 2 3 3 3 4 4 4 1 1 1 1 24 24 24 23 23 6 6 6 8 8 8 6 6 10 10 9 9 9 11 11 11 7 7 12 12 12 12 20 20 3 3 28 28 26 26 26 29 29 29 27 27 29 29 29 23 23 17 17 18 18 31 31 31 27 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 4 4 4 6 6 6 6 6 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 26 26 11 11 12 12 12 12 12 17 17 17 17 17 18 18 18 18 18 29 29 29 29 21 21 21 21 21 3 3 3 4 4 4 23 23 23 23 23 23 23 23 23 11 27 27 27 23 23 23 24 24 28 28 28 28 28 28 30 30 30 30 28 28 28 28 28 28 30 30 30 30 31 31 31 31 25 25 26 26 28 28 28 27 27 27 29 29 23 23 23 29 29 30 30 30 30 27 27 27 31 31 11 11 11 14 14 14 5 6 18 5 6 18 5 6 18 25 13 17 21 1 5 18 8 10 12 15 16 12 15 16 19 20 19 20 10 12 16 10 12 16 8 19 8 19 21 22 21 22 9 15 7 20 10 15 16 13 14 21 18 19 1 5 6 17 19 8 20 8 20 13 14 17 7 22 -20.7909 -139.0115 98.2031 43.1239 161.8258 -74.7622 166.1548 35.0426 -65.6033 46.1427 -84.9696 174.3846 -75.3707 153.5171 52.8712 48.573 168.5268 45.1067 -54.7364 -77.5033 153.3214 36.4377 -19.5753 88.7599 -93.8335 24.8612 142.1886 11.7096 130.4043 -112.2683 -14.7663 97.0093 -122.7498 -10.9742 -141.6174 -41.1701 100.02 -27.67 72.7773 -146.0326 -110.3833 -1.2222 3.2449 112.4061 -131.1503 -25.5355 -20.2724 85.3424 47.165 -70.5849 119.7625 1.0155 -8.0727 -115.194 112.2619 -133.1395 -19.4765 82.0209 19.3161 -91.563 53.3419 -179.7702 -61.7462 -75.4587 42.7959 125.6238 16.9114 15.6684 -93.0441 133.8616 13.8919 -84.9363 95.8592 -8.6594 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1118.4513500749 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.50D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 36 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00011 0.00094 0.00237 0.00392 0.00537 0.00588 0.00641 0.00766 0.00892 0.00966 0.01092 0.01250 0.01350 0.01636 0.01656 0.01813 0.02283 0.02433 0.02527 0.03091 0.03152 0.03379 0.03634 0.03769 0.03871 0.04195 0.04343 0.04483 0.04668 0.04888 0.05021 0.05157 0.05384 0.05691 0.05761 0.05847 0.05996 0.06539 0.06770 0.06944 0.07160 0.07201 0.07306 0.07399 0.07899 0.08084 0.08368 0.08558 0.08906 0.09159 0.09728 0.10173 0.10502 0.10871 0.11311 0.11936 0.12185 0.12870 0.12978 0.13684 0.15511 0.16038 0.16714 0.17906 0.20913 0.33434 0.34981 0.37240 0.39146 0.40238 0.41906 0.43728 0.46484 0.47301 0.47728 0.48472 0.50166 0.50678 0.51088 0.52387 0.52670 0.53335 0.54787 0.55078 0.55116 0.55179 0.55730 -9.85733326e-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 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 2.68093 2.67100 2.69220 2.75119 3.46255 3.38772 1.81859 3.53332 1.84841 1.86245 3.35114 2.88642 1.94921 1.81785 1.84827 3.51808 1.84074 1.84594 3.59586 1.81847 1.84590 3.26291 1.86986 1.81958 3.55484 1.84334 3.53247 1.84906 2.93364 1.93257 2.78550 1.97779 3.92294 1.83125 1.83228 1.89902 1.88929 1.86841 1.90283 1.95463 1.94778 1.94030 2.09314 2.83783 2.98095 2.85538 2.80169 2.82644 2.51397 1.94495 1.90632 1.86215 2.05448 2.06188 1.60128 1.82175 1.84145 1.81584 1.84304 2.09636 1.89357 1.84693 1.90170 1.84689 1.86061 2.14334 2.20384 1.70126 1.78700 1.68171 1.61589 1.81661 2.03516 2.05336 2.07851 1.84694 1.82585 2.02980 1.81711 1.81783 1.81322 1.89980 2.08606 1.64376 1.78873 2.85997 2.93851 3.05906 2.89056 3.12499 3.01272 3.04448 3.16003 3.11941 3.39904 2.91596 3.27787 2.97023 3.25137 -0.16162 -2.21868 1.90031 0.66619 2.72938 -1.38556 2.94259 0.64293 -1.06659 0.86254 -1.43712 3.13655 -1.27631 2.70722 0.99770 -0.13392 2.94151 0.74916 -0.92555 -1.34712 2.69602 0.54411 -0.31491 1.59329 -1.69889 0.36093 2.44693 0.15535 2.21517 -1.98202 -0.18618 1.75887 -2.08243 -0.13738 -2.64468 -0.90509 1.51863 -0.50373 1.23585 -2.62360 -1.94561 -0.04871 0.01015 1.90705 -2.40418 -0.59616 -0.50305 1.30497 1.92113 -0.34759 1.96247 -0.05423 -0.02592 -1.89998 2.11310 -2.36340 -0.35091 1.45435 0.37028 -1.62290 0.98525 -3.09227 -0.94637 -1.45445 0.68401 2.17795 0.29880 0.21529 -1.66385 2.56275 0.44033 -1.28962 1.64387 -0.13974 0.00001 -0.00001 -0.00003 -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 -0.00001 -0.00000 0.00000 0.00001 -0.00002 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00002 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00000 -0.00001 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 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 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0.00006 -0.00010 -0.00006 0.00005 -0.00002 -0.00002 -0.00001 0.00000 0.00012 0.00012 -0.00000 -0.00002 -0.00004 -0.00000 0.00011 -0.00016 -0.00001 -0.00007 0.00014 0.00010 -0.00011 -0.00020 0.00007 0.00008 0.00001 0.00006 -0.00006 -0.00000 -0.00001 0.00004 0.00004 -0.00014 -0.00004 -0.00001 0.00007 0.00006 -0.00015 -0.00008 -0.00009 0.00003 0.00008 -0.00002 0.00004 0.00012 0.00009 0.00009 -0.00001 -0.00004 -0.00026 -0.00024 -0.00024 0.00019 0.00016 0.00015 -0.00007 -0.00001 -0.00013 -0.00007 -0.00000 -0.00012 -0.00005 0.00002 -0.00010 -0.00121 0.00022 0.00006 -0.00010 -0.00011 -0.00008 -0.00001 0.00020 0.00017 0.00008 0.00016 -0.00001 0.00002 0.00010 -0.00007 -0.00021 -0.00014 -0.00018 -0.00012 -0.00084 -0.00083 -0.00056 -0.00062 -0.00061 -0.00034 0.00003 0.00008 0.00001 0.00006 0.00015 0.00012 0.00012 0.00008 0.00189 0.00166 0.00013 0.00018 -0.00014 -0.00009 -0.00027 -0.00045 -0.00041 -0.00046 0.00030 0.00029 0.00032 0.00027 0.00016 -0.00033 -0.00036 0.00026 0.00020 0.00021 0.00015 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0.00001 0.00001 -0.00000 -0.00006 0.00041 -0.00001 -0.00004 0.00009 -0.00001 -0.00004 -0.00015 -0.00002 -0.00007 0.00029 0.00032 -0.00021 -0.00054 0.00008 0.00013 0.00011 0.00010 -0.00008 -0.00006 0.00002 0.00004 0.00005 -0.00016 -0.00003 -0.00001 0.00003 0.00009 -0.00013 -0.00000 -0.00037 0.00009 0.00014 -0.00017 0.00003 0.00028 0.00002 0.00013 0.00004 -0.00006 -0.00035 -0.00032 -0.00040 -0.00003 -0.00010 -0.00002 -0.00008 0.00006 -0.00012 -0.00002 0.00012 -0.00006 -0.00008 0.00006 -0.00012 -0.00092 0.00018 0.00022 -0.00008 -0.00030 -0.00035 -0.00021 0.00038 0.00037 0.00017 0.00031 0.00002 0.00004 0.00018 -0.00011 -0.00021 -0.00012 -0.00021 -0.00012 -0.00101 -0.00091 -0.00033 -0.00072 -0.00062 -0.00004 0.00000 0.00009 0.00004 0.00013 -0.00011 -0.00016 -0.00003 -0.00007 0.00167 0.00148 0.00025 0.00027 -0.00026 -0.00022 -0.00064 -0.00055 -0.00059 -0.00062 0.00046 0.00050 0.00047 0.00055 0.00030 -0.00042 -0.00049 0.00027 0.00019 0.00020 0.00011 0.00001 0.00019 0.00016 -0.00030 -0.00021 2.68101 2.67107 2.69213 2.75111 3.46184 3.38784 1.81859 3.53334 1.84840 1.86246 3.35119 2.88624 1.94924 1.81785 1.84824 3.51833 1.84077 1.84594 3.59587 1.81847 1.84589 3.26307 1.86983 1.81957 3.55512 1.84332 3.53228 1.84907 2.93330 1.93264 2.78536 1.97785 3.92240 1.83127 1.83228 1.89898 1.88928 1.86839 1.90283 1.95466 1.94782 1.94030 2.09309 2.83773 2.98107 2.85500 2.80141 2.82645 2.51424 1.94505 1.90643 1.86217 2.05424 2.06178 1.60140 1.82168 1.84146 1.81585 1.84303 2.09630 1.89399 1.84692 1.90165 1.84697 1.86060 2.14330 2.20369 1.70123 1.78694 1.68200 1.61621 1.81641 2.03462 2.05344 2.07865 1.84705 1.82595 2.02972 1.81705 1.81784 1.81326 1.89985 2.08590 1.64374 1.78872 2.86000 2.93859 3.05893 2.89056 3.12462 3.01282 3.04462 3.15985 3.11944 3.39932 2.91598 3.27800 2.97027 3.25131 -0.16197 -2.21899 1.89991 0.66616 2.72928 -1.38558 2.94251 0.64299 -1.06671 0.86252 -1.43700 3.13649 -1.27638 2.70728 0.99758 -0.13483 2.94169 0.74937 -0.92563 -1.34742 2.69567 0.54390 -0.31453 1.59366 -1.69872 0.36124 2.44694 0.15539 2.21534 -1.98214 -0.18638 1.75875 -2.08264 -0.13750 -2.64569 -0.90601 1.51831 -0.50445 1.23523 -2.62364 -1.94560 -0.04862 0.01019 1.90718 -2.40429 -0.59631 -0.50308 1.30490 1.92280 -0.34611 1.96272 -0.05396 -0.02617 -1.90020 2.11246 -2.36395 -0.35150 1.45373 0.37073 -1.62239 0.98572 -3.09172 -0.94607 -1.45487 0.68353 2.17822 0.29899 0.21549 -1.66374 2.56276 0.44052 -1.28946 1.64357 -0.13995 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000006 0.001206 0.000273 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.928761e-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 R35 1 1 1 1 3 4 5 6 6 7 7 8 8 9 10 10 11 12 12 13 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 2 3 4 23 11 14 23 23 24 26 31 24 30 25 24 28 25 26 28 27 27 25 28 28 27 29 23 29 29 30 26 30 27 31 31 1.4187 1.4134 1.4246 1.4559 1.8323 1.7927 0.9624 1.8698 0.9781 0.9856 1.7733 1.5274 1.0315 0.962 0.9781 1.8617 0.9741 0.9768 1.9028 0.9623 0.9768 1.7267 0.9895 0.9629 1.8811 0.9755 1.8693 0.9785 1.5524 1.0227 1.474 1.0466 2.0759 0.9691 0.9696 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 2 2 2 3 3 4 1 1 23 3 26 27 23 27 1 1 1 5 5 6 6 6 8 9 9 11 7 7 12 13 13 13 14 14 17 10 10 10 12 12 15 17 17 18 8 8 19 7 7 21 1 1 1 1 1 1 3 4 6 11 12 17 18 21 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 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 14 24 25 28 29 29 31 5 6 18 6 18 18 8 10 10 11 15 15 12 20 20 14 17 21 17 21 21 12 15 16 15 16 16 18 19 19 19 20 20 21 22 22 108.806 108.2481 107.0521 109.0243 111.9919 111.5993 111.1709 119.928 162.5956 170.7958 163.6013 160.5248 161.9433 144.0401 111.4373 109.2238 106.6932 117.7129 118.137 91.7468 104.3788 105.5075 104.0401 105.5982 120.1126 108.4938 105.8213 108.9592 105.8189 106.6051 122.8043 126.2707 97.4748 102.3877 96.3549 92.5838 104.0842 116.6062 117.6491 119.09 105.8217 104.6135 116.299 104.1127 104.1539 103.8901 108.8505 119.5223 94.1807 102.4868 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 26 24 24 4 25 29 26 26 24 24 4 25 29 7 8 10 14 15 19 20 7 8 10 14 15 19 31 30 28 27 28 30 30 31 30 28 27 28 30 2 2 1 7 1 2 1 2 2 1 7 1 2 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 163.8642 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 168.364 175.2712 165.6169 179.0488 172.6163 174.4359 181.0563 178.729 194.7508 167.0721 187.8082 170.1815 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 2 4 23 2 3 23 2 2 2 3 3 3 4 4 4 1 1 1 1 24 24 24 23 23 6 6 6 8 8 8 6 6 10 10 9 9 9 11 11 11 7 7 12 12 12 12 20 20 3 3 28 28 26 26 26 29 29 29 27 27 29 29 29 23 23 17 17 18 18 31 31 31 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 4 4 4 6 6 6 6 6 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 26 26 11 11 12 12 12 12 12 17 17 17 17 17 18 18 18 18 18 29 29 29 29 21 21 21 21 3 3 3 4 4 4 23 23 23 23 23 23 23 23 23 11 27 27 27 23 23 23 24 24 28 28 28 28 28 28 30 30 30 30 28 28 28 28 28 28 30 30 30 30 31 31 31 31 25 25 26 26 28 28 28 27 27 27 29 29 23 23 23 29 29 30 30 30 30 27 27 27 31 11 11 11 14 14 14 5 6 18 5 6 18 5 6 18 25 13 17 21 1 5 18 8 10 12 15 16 12 15 16 19 20 19 20 10 12 16 10 12 16 8 19 8 19 21 22 21 22 9 15 7 20 10 15 16 13 14 21 18 19 1 5 6 17 19 8 20 8 20 13 14 17 7 -9.2601 -127.1208 108.8795 38.1702 156.382 -79.3866 168.598 36.8371 -61.1109 49.4201 -82.3409 179.7111 -73.1269 155.1121 57.1641 -7.6729 168.5361 42.9234 -53.0299 -77.1845 154.4708 31.1754 -18.0432 91.2887 -97.3393 20.6798 140.1986 8.9006 126.9197 -113.5614 -10.6672 100.7759 -119.3145 -7.8714 -151.5288 -51.8581 87.0114 -28.8616 70.8092 -150.3214 -111.475 -2.7908 0.5817 109.2659 -137.7493 -34.1572 -28.8229 74.7692 110.0724 -19.9154 112.441 -3.1069 -1.485 -108.8608 121.0717 -135.413 -20.1054 83.3279 21.2152 -92.9853 56.4508 -177.174 -54.2232 -83.3341 39.1911 124.7871 17.1201 12.3353 -95.3317 146.8347 25.2289 -73.8895 94.187 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0354812477 0 0 0 0 0 0 0 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:.4046,-1.1048,1.1947;-.0645,-.8687,-.1128;-.3604,-2.1281,1.7848;1.7627,-1.5366,1.1176;.3988,.0048,2.8775;-1.2361,1.1866,1.4225;.0741,.5786,-2.6779;-.866,2.5161,.0115;-2.4175,-2.9728,-.5126;-2.3018,1.1927,.2934;-2.0856,-2.2332,.7789;-1.4149,.7498,-2.1978;4.2112,-.2184,-.5697;2.8489,-.6945,.0067;-2.7655,-.7565,-.7245;-3.7324,.2899,-1.3536;2.5125,1.4904,.0924;1.4695,1.4772,1.2271;.7423,2.5913,-.251;-.3118,2.2184,-1.517;2.1049,-.3205,-2.165;.8968,-1.181,-1.8739;.2988,.1474,1.9318;-1.8141,1.7791,.9097;-2.7475,-2.2836,.0723;-.6516,1.2401,-2.5487;3.2627,-.0689,-.6206;-2.816,.1604,-1.0918;1.9098,2.0739,.5903;-.1599,2.8326,-.6794;1.2914,-.6512,-2.5769; 0.000000 1.408995 0.000000 1.407344 2.296615 0.000000 1.427178 2.301837 2.302752 0.000000 2.015724 3.149528 2.513950 2.708024 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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:-.2455,-1.6546,-.3932;.1662,-.5782,.4341;.7465,-2.6608,-.3592;-1.4601,-2.1819,.1324;-.5383,-1.8186,-2.3825;.877,.1789,-2.0625;.0265,2.1228,1.7875;.3706,2.0679,-1.6075;2.9822,-1.9538,1.8506;2.0052,.9472,-1.3129;2.257,-2.0722,.4948;1.4228,2.1048,1.0802;-4.085,-.5241,1.2382;-2.6939,-1.0754,.8157;2.8543,.0762,.6523;3.7197,1.3444,.3904;-2.7432,.7029,-.5283;-1.7685,.1831,-1.6101;-1.1884,2.0737,-1.166;-.006,2.7057,-.1483;-1.8705,.7353,2.2913;-.5135,.1256,2.0222;-.4305,-1.1165,-1.7333;1.3813,1.017,-2.0629;2.9903,-1.6193,.9487;.613,2.6403,1.1878;-3.1846,-.2577,1.0277;2.813,1.0215,.3627;-2.2728,.9762,-1.3379;-.3421,2.6471,-1.1378;-.9369,.8334,2.5319; 0.4957933 0.4693919 0.3732017 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= 407 406 406 407 407 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= 1.55D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 -1.79310375e-02 -4.07968426e-01 2.42114130e-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 0.000418977 0.000289271 0.003117277 -0.000182799 0.000522433 -0.004361126 -0.003759767 -0.000968354 0.000251292 0.002476181 0.000005708 -0.001611497 0.000126595 -0.000861048 0.000578535 0.002609725 -0.002480260 0.001499927 -0.002035520 0.001170846 0.000620114 0.001050712 0.000588357 -0.003263632 -0.000130897 -0.001361983 0.000018774 0.000488305 0.000517956 0.000428706 0.002908690 -0.000554208 0.001923128 -0.001753555 -0.001864777 0.000747525 0.000990413 -0.000257604 -0.000507042 0.000098681 -0.001163438 0.000988403 -0.000100401 -0.000786127 0.000688679 -0.001157126 -0.000057150 -0.000959592 0.000783288 -0.000254231 0.000353071 -0.000446342 -0.001647974 0.000243144 -0.002391331 0.001117667 -0.001341876 0.000273827 -0.000181893 0.001602407 0.001849572 -0.000665536 0.000299581 -0.001724716 -0.000547037 0.002325909 -0.000994404 0.003880057 0.000555490 -0.002223642 0.000610599 0.000515348 -0.000418320 0.000957618 -0.001326980 0.002970261 0.001423094 -0.002615330 -0.000484931 0.001013464 0.000941151 -0.000732262 0.000135083 0.000247383 0.000392824 -0.000317118 0.000279700 0.001253996 0.000895522 0.000977828 -0.000156036 0.000841063 -0.003216301 0.004361126 0.001482732 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99595987854 -1012.99596116155 -0.000001283002 -1012.99596115867 0.000000002873 -1012.99596117860 -0.000000019925 -1012.99596117890 -0.000000000306 -1012.99596117903 -0.000000000123 -1012.99596118 6 1.009882295029e+03 -4.642487902355e+03 1.499306036658e+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) PT29944.600S Thu Mar 14 23:40:10 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 0.894955 -0.444431 -0.366226 -0.408743 0.283091 0.310049 0.410368 0.399357 0.258872 0.336756 0.294534 0.333460 0.312501 0.299130 0.427698 0.298661 0.366950 0.317129 0.446471 0.487287 0.337996 0.252522 -0.785752 -0.559056 -0.556491 -0.675792 -0.683366 -0.757643 -0.627239 -0.635319 -0.567730 -0.00000 -24.65542 -24.65284 -24.65211 -19.18046 -19.16333 -19.15521 -19.14896 -19.14085 -19.14078 -19.13899 -19.13693 -19.12912 -6.86651 -1.20998 -1.16664 -1.16468 -1.08915 -1.05294 -1.04846 -1.03536 -1.03476 -1.02985 -1.02700 -1.01870 -1.01409 -0.59329 -0.58779 -0.57844 -0.57408 -0.56787 -0.56182 -0.55537 -0.55198 -0.54822 -0.53716 -0.53399 -0.51343 -0.50569 -0.46117 -0.45025 -0.44648 -0.43735 -0.43309 -0.43033 -0.42068 -0.41599 -0.41286 -0.40241 -0.39838 -0.39347 -0.38979 -0.38058 -0.37262 -0.35553 -0.35240 -0.34329 -0.34007 -0.33912 -0.33709 -0.33670 -0.32230 -0.02235 -0.00354 0.00573 0.02096 0.04474 0.05380 0.06580 0.07128 0.07658 0.08915 0.10504 0.10662 0.11543 0.11715 0.12625 0.13150 0.13417 0.13873 0.15147 0.15510 0.15690 0.16410 0.16507 0.17616 0.17633 0.18148 0.19025 0.19578 0.19992 0.20358 0.20914 0.21416 0.21581 0.22296 0.22844 0.23159 0.23520 0.23562 0.23867 0.24781 0.25145 0.25527 0.26017 0.26719 0.26861 0.27541 0.27798 0.28615 0.28994 0.29310 0.29836 0.30813 0.31586 0.32387 0.32939 0.33202 0.34544 0.35291 0.36285 0.37832 0.38014 0.39333 0.40705 0.42125 0.43743 0.44303 0.45481 0.46445 0.47361 0.47998 0.48500 0.49353 0.50319 0.50666 0.51209 0.52035 0.52890 0.53841 0.54217 0.55484 0.56588 0.57521 0.58307 0.59328 0.59618 0.60589 0.60975 0.61572 0.63118 0.63731 0.64375 0.65337 0.66319 0.67038 0.69232 0.77875 0.92447 0.92672 0.94257 0.95147 0.95928 0.96478 0.97019 0.97576 0.98791 0.99941 1.00068 1.01411 1.02434 1.03156 1.03972 1.04151 1.04903 1.05232 1.05484 1.07223 1.07343 1.08217 1.08950 1.09725 1.11171 1.11313 1.13286 1.14572 1.19745 1.20250 1.22517 1.24221 1.24460 1.25824 1.27236 1.28230 1.29665 1.30850 1.31568 1.31997 1.33002 1.34614 1.35070 1.36045 1.37047 1.38029 1.38866 1.39505 1.40684 1.41207 1.43593 1.44342 1.45241 1.47286 1.47717 1.48349 1.49620 1.50969 1.51508 1.53192 1.54357 1.55490 1.56175 1.56715 1.57917 1.58529 1.60418 1.61612 1.64310 1.64958 1.66024 1.67006 1.68110 1.68691 1.70095 1.72860 1.73747 1.74063 1.74464 1.77282 1.78637 1.81167 1.82420 1.83636 1.86696 1.95804 1.99349 2.00733 2.01239 2.02687 2.05502 2.09049 2.12619 2.15221 2.18087 2.19718 2.20989 2.23739 2.25468 2.26110 2.29041 2.29297 2.30623 2.33281 2.36157 2.38681 2.39209 2.41117 2.43238 2.45571 2.48618 2.52153 2.54363 2.55730 2.62344 2.62673 2.66782 2.67317 2.68498 2.69907 2.71395 2.73028 2.76381 2.78955 2.81722 2.82032 2.84165 2.94662 3.04101 3.06179 3.06826 3.09137 3.10379 3.11004 3.11494 3.11592 3.12466 3.13444 3.13770 3.15262 3.16181 3.17007 3.18181 3.19058 3.22534 3.28630 3.29184 3.29416 3.29788 3.31043 3.32793 3.33290 3.35240 3.36610 3.49124 3.51491 3.65988 3.66966 3.68501 3.69175 3.70103 3.70412 3.73620 3.78021 3.80436 3.81134 3.82004 3.83342 3.84613 3.86480 3.86810 3.87756 3.88518 3.88580 3.89573 3.90268 3.90822 3.92809 3.93575 3.94214 3.95452 3.96705 4.08877 4.21815 4.23561 4.35330 4.64590 4.68331 4.95932 4.98512 4.98892 4.99679 5.00605 5.01670 5.03548 5.10501 5.21076 5.31829 5.35872 5.37633 5.38739 5.40678 5.42453 5.46170 5.48194 5.56067 5.61827 5.62721 5.64133 5.65154 5.67012 5.67342 5.70543 5.73517 5.76788 6.33490 6.36569 6.40429 6.42031 6.48535 6.53922 6.58895 6.65717 6.68086 14.55707 49.86587 49.87716 49.88358 49.89766 49.90029 49.91981 49.93511 49.94218 49.97308 66.83219 66.84231 66.85687 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 0.853541 -0.430501 -0.353890 -0.392653 0.288032 0.317334 0.389748 0.406911 0.272490 0.331058 0.299147 0.338175 0.308833 0.303234 0.422941 0.296708 0.369891 0.322312 0.442648 0.488547 0.325208 0.252151 -0.760117 -0.571284 -0.598254 -0.662342 -0.681095 -0.743383 -0.639493 -0.625195 -0.570704 -0.00000 -1.15647618e-01 -5.22474118e-01 3.55150664e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2939 -1.3280 0.9027 1.6324 -61.9775 -91.9023 -84.4668 5.1935 2.0286 -0.2811 17.4713 -12.4534 -5.0179 5.1935 2.0286 -0.2811 -22.7943 -21.9295 -9.8163 4.1180 2.7803 50.5825 4.2249 -44.0938 0.5734 -11.4320 -1211.3881 -1581.7335 -976.7481 163.4427 -70.6415 -10.8820 -16.4648 62.1831 8.8796 -479.5882 -394.2225 -375.4347 -14.0594 13.5399 -15.6368 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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 -1012.9959612 8.007E-9 1.214E-5 12.7820373,-7.2855512,-5.496486,1.3713562,3.8628951,3.3578315 C01 [X(B1F3H18O9)] 0.2280873 -0.5996018 0.0306502 0.000032076 -0.000020308 0.000022673 -0.000009588 0.000006699 -0.000009069 -0.000003574 0.000007327 -0.000019963 -0.000020029 0.000022916 -0.000003697 -0.000004892 0.000020918 -0.000002892 -0.000005315 -0.000008204 -0.000006901 0.000002340 0.000003218 0.000000071 0.000003676 0.000002113 -0.000003871 -0.000001314 0.000002202 -0.000003743 -0.000015510 0.000003815 0.000008349 -0.000000796 -0.000018231 0.000009746 -0.000008798 -0.000029956 -0.000028242 -0.000001511 0.000002741 -0.000003741 -0.000009178 -0.000005114 0.000005064 -0.000003834 0.000028526 -0.000018161 0.000003733 0.000022577 0.000011463 0.000013374 0.000021479 0.000013301 0.000003658 -0.000011076 -0.000007564 0.000006122 -0.000004576 0.000003510 0.000007731 0.000008533 0.000008867 0.000003919 -0.000006885 0.000004509 0.000002782 -0.000000167 -0.000005904 0.000012339 -0.000015871 0.000013955 0.000001231 -0.000001427 0.000001662 0.000013979 0.000006960 0.000015505 -0.000013159 0.000006945 0.000022635 -0.000006528 -0.000010832 -0.000011492 0.000015892 -0.000029578 -0.000006383 -0.000010580 -0.000001770 -0.000005419 -0.000006641 -0.000004882 -0.000005759 -0.000001606 0.000001910 0.000001492 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:.3795,-1.0147,1.2511;-.0306,-.7111,-.0727;-.4699,-2.0168,1.7727;1.7124,-1.5154,1.2014;.3928,.0565,2.9605;-1.187,1.2023,1.4482;-.0145,.6828,-2.7566;-.8472,2.5357,-.0142;-2.4228,-3.1391,-.5312;-2.2754,1.1744,.3348;-1.8969,-2.3179,.6635;-1.4879,.821,-2.2461;4.2559,-.3536,-.5427;2.8932,-.8032,.0559;-2.7155,-.8085,-.7679;-3.7546,.1934,-1.3529;2.5318,1.3967,.0819;1.4768,1.429,1.2117;.7481,2.571,-.296;-.3377,2.2699,-1.5463;2.0873,-.3648,-2.2446;.7877,-.9432,-1.7328;.2994,.2209,2.0169;-1.7818,1.7772,.9261;-2.6037,-2.3538,-.0058;-.7404,1.3333,-2.6109;3.3091,-.1851,-.5759;-2.83,.1185,-1.0946;1.9179,1.9954,.5468;-.1469,2.856,-.7004;1.1945,-.5965,-2.5418; Gaussian 16 GINC-CIBELES2-066 LAMSABHI Optimization 9-agua-BF3/ CONF31 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:.3795,-1.0147,1.2511;-.0306,-.7111,-.0727;-.4699,-2.0168,1.7727;1.7124,-1.5154,1.2014;.3928,.0565,2.9605;-1.187,1.2023,1.4482;-.0145,.6828,-2.7566;-.8472,2.5357,-.0142;-2.4228,-3.1391,-.5312;-2.2754,1.1744,.3348;-1.8969,-2.3179,.6635;-1.4879,.821,-2.2461;4.2559,-.3536,-.5427;2.8932,-.8032,.0559;-2.7155,-.8085,-.7679;-3.7546,.1934,-1.3529;2.5318,1.3967,.0819;1.4768,1.429,1.2117;.7481,2.571,-.296;-.3377,2.2699,-1.5463;2.0873,-.3648,-2.2446;.7877,-.9432,-1.7328;.2994,.2209,2.0169;-1.7818,1.7772,.9261;-2.6037,-2.3538,-.0058;-.7404,1.3333,-2.6109;3.3091,-.1851,-.5759;-2.83,.1185,-1.0946;1.9179,1.9954,.5468;-.1469,2.856,-.7004;1.1945,-.5965,-2.5418; Optimization 9-agua-BF3/ CONF31 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/CONF31/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 R35 1 1 1 1 3 4 5 6 6 7 7 8 8 9 10 10 11 12 12 13 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 2 3 4 23 11 14 23 23 24 26 31 24 30 25 24 28 25 26 28 27 27 25 28 28 27 29 23 29 29 30 26 30 27 31 31 1.4187 1.4134 1.4246 1.4559 1.8323 1.7927 0.9624 1.8698 0.9781 0.9856 1.7733 1.5274 1.0315 0.962 0.9781 1.8617 0.9741 0.9768 1.9028 0.9623 0.9768 1.7267 0.9895 0.9629 1.8811 0.9755 1.8693 0.9785 1.5524 1.0227 1.474 1.0466 2.0759 0.9691 0.9696 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 2 2 2 3 3 4 1 1 23 3 26 27 23 27 1 1 1 5 5 6 6 6 8 9 9 11 7 7 12 13 13 13 14 14 17 10 10 10 12 12 15 17 17 18 8 8 19 7 7 21 1 1 1 1 1 1 3 4 6 11 12 17 18 21 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 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 14 24 25 28 29 29 31 5 6 18 6 18 18 8 10 10 11 15 15 12 20 20 14 17 21 17 21 21 12 15 16 15 16 16 18 19 19 19 20 20 21 22 22 108.806 108.2481 107.0521 109.0243 111.9919 111.5993 111.1709 119.928 162.5956 170.7958 163.6013 160.5248 161.9433 144.0401 111.4373 109.2238 106.6932 117.7129 118.137 91.7468 104.3788 105.5075 104.0401 105.5982 120.1126 108.4938 105.8213 108.9592 105.8189 106.6051 122.8043 126.2707 97.4748 102.3877 96.3549 92.5838 104.0842 116.6062 117.6491 119.09 105.8217 104.6135 116.299 104.1127 104.1539 103.8901 108.8505 119.5223 94.1807 102.4868 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 26 24 24 4 25 29 26 26 24 24 4 25 29 26 7 8 10 14 15 19 20 7 8 10 14 15 19 20 31 30 28 27 28 30 30 31 30 28 27 28 30 30 2 2 1 7 1 2 1 2 2 1 7 1 2 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 163.8642 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 168.364 175.2712 165.6169 179.0488 172.6163 174.4359 181.0563 178.729 194.7508 167.0721 187.8082 170.1815 186.2899 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 2 4 23 2 3 23 2 2 2 3 3 3 4 4 4 1 1 1 1 24 24 24 23 23 6 6 6 8 8 8 6 6 10 10 9 9 9 11 11 11 7 7 12 12 12 12 20 20 3 3 28 28 26 26 26 29 29 29 27 27 29 29 29 23 23 17 17 18 18 31 31 31 27 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 4 4 4 6 6 6 6 6 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 26 26 11 11 12 12 12 12 12 17 17 17 17 17 18 18 18 18 18 29 29 29 29 21 21 21 21 21 3 3 3 4 4 4 23 23 23 23 23 23 23 23 23 11 27 27 27 23 23 23 24 24 28 28 28 28 28 28 30 30 30 30 28 28 28 28 28 28 30 30 30 30 31 31 31 31 25 25 26 26 28 28 28 27 27 27 29 29 23 23 23 29 29 30 30 30 30 27 27 27 31 31 11 11 11 14 14 14 5 6 18 5 6 18 5 6 18 25 13 17 21 1 5 18 8 10 12 15 16 12 15 16 19 20 19 20 10 12 16 10 12 16 8 19 8 19 21 22 21 22 9 15 7 20 10 15 16 13 14 21 18 19 1 5 6 17 19 8 20 8 20 13 14 17 7 22 -9.2601 -127.1208 108.8795 38.1702 156.382 -79.3866 168.598 36.8371 -61.1109 49.4201 -82.3409 179.7111 -73.1269 155.1121 57.1641 -7.6729 168.5361 42.9234 -53.0299 -77.1845 154.4708 31.1754 -18.0432 91.2887 -97.3393 20.6798 140.1986 8.9006 126.9197 -113.5614 -10.6672 100.7759 -119.3145 -7.8714 -151.5288 -51.8581 87.0114 -28.8616 70.8092 -150.3214 -111.475 -2.7908 0.5817 109.2659 -137.7493 -34.1572 -28.8229 74.7692 110.0724 -19.9154 112.441 -3.1069 -1.485 -108.8608 121.0717 -135.413 -20.1054 83.3279 21.2152 -92.9853 56.4508 -177.174 -54.2232 -83.3341 39.1911 124.7871 17.1201 12.3353 -95.3317 146.8347 25.2289 -73.8895 94.187 -8.0066 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00008 0.00029 0.00044 0.00045 0.00054 0.00089 0.00120 0.00200 0.00245 0.00297 0.00365 0.00427 0.00448 0.00472 0.00502 0.00547 0.00610 0.00647 0.00658 0.00733 0.00810 0.00860 0.00896 0.01034 0.01074 0.01087 0.01162 0.01206 0.01277 0.01335 0.01409 0.01488 0.01553 0.01643 0.01759 0.01822 0.01884 0.01943 0.02142 0.02219 0.02446 0.02506 0.02549 0.02730 0.02784 0.03085 0.03312 0.03467 0.03872 0.04157 0.04215 0.05064 0.05168 0.05491 0.05860 0.06088 0.06195 0.06291 0.06422 0.07069 0.08516 0.08605 0.10686 0.12770 0.14730 0.23109 0.23338 0.25440 0.28002 0.28246 0.31568 0.37272 0.40936 0.42488 0.42928 0.44104 0.45669 0.47022 0.47207 0.48171 0.49074 0.50287 0.50700 0.53719 0.53734 0.53967 0.54061 Angle between quadratic step and forces= 73.77 degrees. 1 2 3 0.00081060 0.00000110 0.00000000 0.00000350 0.00000051 0.00000051 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 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 2.68093 2.67100 2.69220 2.75119 3.46255 3.38772 1.81859 3.53332 1.84841 1.86245 3.35114 2.88642 1.94921 1.81785 1.84827 3.51808 1.84074 1.84594 3.59586 1.81847 1.84590 3.26291 1.86986 1.81958 3.55484 1.84334 3.53247 1.84906 2.93364 1.93257 2.78550 1.97779 3.92294 1.83125 1.83228 1.89902 1.88929 1.86841 1.90283 1.95463 1.94778 1.94030 2.09314 2.83783 2.98095 2.85538 2.80169 2.82644 2.51397 1.94495 1.90632 1.86215 2.05448 2.06188 1.60128 1.82175 1.84145 1.81584 1.84304 2.09636 1.89357 1.84693 1.90170 1.84689 1.86061 2.14334 2.20384 1.70126 1.78700 1.68171 1.61589 1.81661 2.03516 2.05336 2.07851 1.84694 1.82585 2.02980 1.81711 1.81783 1.81322 1.89980 2.08606 1.64376 1.78873 2.85997 2.93851 3.05906 2.89056 3.12499 3.01272 3.04448 3.16003 3.11941 3.39904 2.91596 3.27787 2.97023 3.25137 -0.16162 -2.21868 1.90031 0.66619 2.72938 -1.38556 2.94259 0.64293 -1.06659 0.86254 -1.43712 3.13655 -1.27631 2.70722 0.99770 -0.13392 2.94151 0.74916 -0.92555 -1.34712 2.69602 0.54411 -0.31491 1.59329 -1.69889 0.36093 2.44693 0.15535 2.21517 -1.98202 -0.18618 1.75887 -2.08243 -0.13738 -2.64468 -0.90509 1.51863 -0.50373 1.23585 -2.62360 -1.94561 -0.04871 0.01015 1.90705 -2.40418 -0.59616 -0.50305 1.30497 1.92113 -0.34759 1.96247 -0.05423 -0.02592 -1.89998 2.11310 -2.36340 -0.35091 1.45435 0.37028 -1.62290 0.98525 -3.09227 -0.94637 -1.45445 0.68401 2.17795 0.29880 0.21529 -1.66385 2.56275 0.44033 -1.28962 1.64387 -0.13974 0.00001 -0.00001 -0.00003 -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 -0.00001 -0.00000 0.00000 0.00001 -0.00002 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00002 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00000 -0.00001 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 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-0.92527 -1.34964 2.69345 0.54121 -0.31196 1.59579 -1.69825 0.36201 2.44685 0.15549 2.21575 -1.98260 -0.18688 1.75842 -2.08298 -0.13768 -2.64760 -0.90717 1.51782 -0.50556 1.23487 -2.62333 -1.94587 -0.04861 0.01021 1.90747 -2.40424 -0.59656 -0.50256 1.30512 1.92653 -0.34297 1.96353 -0.05338 -0.02672 -1.90079 2.11129 -2.36727 -0.35493 1.45026 0.37390 -1.61922 0.98883 -3.08870 -0.94263 -1.45845 0.68002 2.17912 0.29965 0.21629 -1.66318 2.56178 0.44021 -1.28958 1.64303 -0.14018 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000006 0.003464 0.000811 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.095501e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1120.3391598920 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) -0.0355504037 0.000000 1.418685 0.000000 1.413431 2.302885 0.000000 1.424648 2.303921 2.310883 0.000000 2.017378 3.157282 2.540416 2.703063 0.000000 2.721779 2.703952 3.313905 3.981614 2.468940 0.000000 4.370116 3.024297 5.292372 4.845593 5.765637 4.395948 0.000000 3.963683 3.348352 4.905080 4.943681 4.065982 2.007937 3.412755 0.000000 3.942400 3.439242 3.221986 4.768444 5.507386 4.928757 5.035775 5.912060 0.000000 3.560960 2.959790 3.938392 4.887572 3.906793 1.557213 3.861305 2.003619 4.402042 0.000000 2.688077 2.570430 1.832301 3.736356 4.019564 3.675800 4.923847 5.011795 1.542117 3.528112 0.000000 4.368921 3.032320 5.023956 5.252236 5.588374 3.726066 1.565402 2.886490 4.415608 2.721416 4.299523 0.000000 4.322152 4.326948 5.519117 3.295639 5.231087 6.000838 4.920549 5.888026 7.236309 6.764819 6.570421 6.105125 0.000000 2.791385 2.928052 3.966212 1.792706 3.927852 4.754897 4.309650 5.014353 5.836181 5.541068 5.060506 5.208793 1.554795 0.000000 3.701046 2.775168 3.599579 4.897312 4.930544 3.360110 3.670675 3.904070 2.360797 2.311172 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5.664503 4.987990 3.447425 3.459323 4.238236 4.420098 3.017643 1.474023 3.318757 2.879035 4.871849 3.713764 4.884000 0.000000 3.550799 3.418037 4.811611 2.734568 4.590073 5.122151 4.068772 4.999237 6.448456 5.819256 5.760826 5.178109 0.962290 0.976806 6.059748 7.116317 1.881139 3.026168 3.772609 4.501984 2.075930 2.875873 3.993167 5.658927 6.323741 4.779689 0.000000 4.133693 3.093440 4.283761 5.345504 5.180155 3.215566 3.317756 3.307823 3.330889 1.861688 3.146009 1.902848 7.123032 5.910030 0.989488 0.962880 5.636239 5.058171 4.410838 3.323330 5.073068 3.823879 4.414158 2.816641 2.710884 2.853297 6.168427 0.000000 3.453017 3.391920 4.827217 3.577201 3.451240 3.328974 4.045879 2.872681 6.809305 4.278155 5.759419 4.558369 3.488720 3.004090 5.572988 6.247621 0.975455 0.978482 1.552414 3.089370 3.659352 3.887061 2.815975 3.725503 6.298117 4.180430 2.819603 5.362805 0.000000 4.366664 3.623731 5.473975 5.116916 4.640093 2.903967 2.994627 1.031476 6.414761 2.903411 5.629547 2.885880 5.450798 4.817079 4.475528 4.531022 3.149152 2.885975 1.022671 1.046601 4.213032 4.046365 3.811388 2.546076 5.801778 2.514079 4.605145 3.853365 2.561171 0.000000 3.901864 2.758678 4.837544 3.888912 5.598551 4.982689 1.773347 4.513082 4.857168 4.842654 4.774261 3.048348 3.664293 3.110606 4.298797 5.150834 3.555924 4.274412 3.908416 3.399324 0.969057 0.969600 4.717043 5.149700 4.893458 2.733747 2.916369 4.336177 4.096390 4.136409 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:-.2455,-1.6546,-.3932;.1662,-.5782,.4341;.7465,-2.6608,-.3592;-1.4601,-2.1819,.1324;-.5383,-1.8186,-2.3825;.877,.1789,-2.0625;.0265,2.1228,1.7875;.3706,2.0679,-1.6075;2.9822,-1.9538,1.8506;2.0052,.9472,-1.3129;2.257,-2.0722,.4948;1.4228,2.1048,1.0802;-4.085,-.5241,1.2382;-2.6939,-1.0754,.8157;2.8543,.0762,.6523;3.7197,1.3444,.3904;-2.7432,.7029,-.5283;-1.7685,.1831,-1.6101;-1.1884,2.0737,-1.166;-.006,2.7057,-.1483;-1.8705,.7353,2.2913;-.5135,.1256,2.0222;-.4305,-1.1165,-1.7333;1.3813,1.017,-2.0629;2.9903,-1.6193,.9487;.613,2.6403,1.1878;-3.1846,-.2577,1.0277;2.813,1.0215,.3627;-2.2728,.9762,-1.3379;-.3421,2.6471,-1.1378;-.9369,.8334,2.5319; 0.4957933 0.4693919 0.3732017 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= 1.55D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99596117901 -1012.99596118 1 1.009882286940e+03 -4.642487870027e+03 1.499306012419e+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 83.54% 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= 4.45D+01 1.02D+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= 3.12D+00 1.89D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 2.49D-02 1.37D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 9.71D-05 1.11D-03. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 1.63D-07 3.24D-05. 66 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 1.81D-10 8.41D-07. 6 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 1.36D-13 3.46D-08. 2 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 1.46D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 539 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 97.861 1.026 91.696 0.013 0.735 88.877 114.106 1.239 109.865 -0.372 1.892 107.602 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10320.700S Fri Mar 15 00:07:17 2024 -24.65542 -24.65284 -24.65211 -19.18046 -19.16333 -19.15521 -19.14896 -19.14085 -19.14078 -19.13899 -19.13693 -19.12912 -6.86651 -1.20998 -1.16664 -1.16468 -1.08915 -1.05294 -1.04846 -1.03536 -1.03476 -1.02985 -1.02700 -1.01870 -1.01409 -0.59329 -0.58779 -0.57844 -0.57408 -0.56787 -0.56182 -0.55537 -0.55198 -0.54822 -0.53716 -0.53399 -0.51343 -0.50569 -0.46117 -0.45025 -0.44648 -0.43735 -0.43309 -0.43033 -0.42068 -0.41599 -0.41286 -0.40241 -0.39838 -0.39347 -0.38979 -0.38058 -0.37262 -0.35553 -0.35240 -0.34329 -0.34007 -0.33912 -0.33709 -0.33670 -0.32230 -0.02235 -0.00354 0.00573 0.02096 0.04474 0.05380 0.06580 0.07128 0.07658 0.08915 0.10504 0.10662 0.11543 0.11715 0.12625 0.13150 0.13417 0.13873 0.15147 0.15510 0.15690 0.16410 0.16507 0.17616 0.17633 0.18148 0.19025 0.19578 0.19992 0.20358 0.20914 0.21416 0.21581 0.22296 0.22844 0.23159 0.23520 0.23562 0.23867 0.24781 0.25145 0.25527 0.26017 0.26719 0.26861 0.27541 0.27798 0.28615 0.28994 0.29310 0.29836 0.30813 0.31586 0.32387 0.32939 0.33202 0.34544 0.35291 0.36285 0.37832 0.38014 0.39333 0.40705 0.42125 0.43743 0.44303 0.45481 0.46445 0.47361 0.47998 0.48500 0.49353 0.50319 0.50666 0.51209 0.52035 0.52890 0.53841 0.54217 0.55484 0.56588 0.57521 0.58307 0.59328 0.59618 0.60589 0.60975 0.61572 0.63118 0.63731 0.64375 0.65337 0.66319 0.67038 0.69232 0.77875 0.92447 0.92672 0.94257 0.95147 0.95928 0.96478 0.97019 0.97576 0.98791 0.99941 1.00068 1.01411 1.02434 1.03156 1.03972 1.04151 1.04903 1.05232 1.05484 1.07223 1.07343 1.08217 1.08950 1.09725 1.11171 1.11313 1.13286 1.14572 1.19745 1.20250 1.22517 1.24221 1.24460 1.25824 1.27236 1.28230 1.29665 1.30850 1.31568 1.31997 1.33002 1.34614 1.35070 1.36045 1.37047 1.38029 1.38866 1.39505 1.40684 1.41207 1.43593 1.44342 1.45241 1.47286 1.47717 1.48349 1.49620 1.50969 1.51508 1.53192 1.54357 1.55490 1.56175 1.56715 1.57917 1.58529 1.60418 1.61612 1.64310 1.64958 1.66024 1.67006 1.68110 1.68691 1.70095 1.72860 1.73747 1.74063 1.74464 1.77282 1.78637 1.81167 1.82420 1.83636 1.86696 1.95804 1.99349 2.00733 2.01239 2.02687 2.05502 2.09049 2.12619 2.15221 2.18087 2.19718 2.20989 2.23739 2.25468 2.26110 2.29041 2.29297 2.30623 2.33281 2.36157 2.38681 2.39209 2.41117 2.43238 2.45571 2.48618 2.52153 2.54363 2.55730 2.62344 2.62673 2.66782 2.67317 2.68498 2.69907 2.71395 2.73028 2.76381 2.78955 2.81722 2.82032 2.84165 2.94662 3.04101 3.06179 3.06826 3.09137 3.10379 3.11004 3.11494 3.11592 3.12466 3.13444 3.13770 3.15262 3.16181 3.17007 3.18181 3.19058 3.22534 3.28630 3.29184 3.29416 3.29788 3.31043 3.32793 3.33290 3.35240 3.36610 3.49124 3.51491 3.65988 3.66966 3.68501 3.69175 3.70103 3.70412 3.73620 3.78021 3.80436 3.81134 3.82004 3.83342 3.84613 3.86480 3.86810 3.87756 3.88518 3.88580 3.89573 3.90268 3.90822 3.92809 3.93575 3.94214 3.95452 3.96705 4.08877 4.21815 4.23561 4.35330 4.64590 4.68331 4.95932 4.98512 4.98892 4.99679 5.00605 5.01670 5.03548 5.10501 5.21076 5.31829 5.35872 5.37633 5.38739 5.40678 5.42453 5.46170 5.48195 5.56067 5.61827 5.62721 5.64133 5.65154 5.67012 5.67342 5.70543 5.73517 5.76788 6.33490 6.36569 6.40429 6.42031 6.48535 6.53922 6.58895 6.65717 6.68086 14.55707 49.86587 49.87716 49.88358 49.89766 49.90029 49.91981 49.93511 49.94218 49.97308 66.83219 66.84231 66.85687 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 0.853542 -0.430501 -0.353890 -0.392653 0.288032 0.317334 0.389748 0.406911 0.272490 0.331058 0.299147 0.338175 0.308833 0.303234 0.422941 0.296708 0.369891 0.322312 0.442648 0.488547 0.325208 0.252151 -0.760117 -0.571284 -0.598254 -0.662342 -0.681095 -0.743383 -0.639493 -0.625194 -0.570704 -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 0.853542 -0.430501 -0.353890 -0.392653 -0.472085 0.077108 -0.026617 0.065581 -0.069027 -0.023734 0.052710 0.712912 0.006655 -0.00000 -1.15647744e-01 -5.22473086e-01 3.55150930e-01 9.78611231e+01 1.02612526e+00 9.16961420e+01 1.32613882e-02 7.34950101e-01 8.88766897e+01 -3.7591 -0.6554 -0.0005 0.0001 0.0003 3.8873 35.4616 56.8881 58.9800 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 35.4592 56.8876 58.9771 67.8629 76.4823 77.4576 84.0715 97.8472 106.2333 124.4391 145.8976 148.8011 157.5406 167.4081 174.0283 183.0779 197.5997 207.7857 209.2594 216.2052 242.8592 279.6137 287.9877 315.2450 326.5579 347.8316 360.4070 364.1876 373.8365 393.7767 396.9920 418.4653 436.1616 442.9827 493.0337 494.7690 514.6478 522.3748 582.8063 617.6352 625.7901 657.4643 671.7190 709.9205 716.8621 725.3718 749.6939 763.5107 806.1250 832.8625 846.0368 939.6552 956.4943 967.0659 986.8354 1013.7202 1058.7899 1059.6086 1165.5977 1423.2542 1636.4645 1643.8464 1676.6956 1686.7724 1699.3712 1722.3476 1729.6767 1806.5341 1868.0886 2341.5886 2603.3942 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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/ CONF31 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 1120.3391598920 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) -0.0355504037 0.000000 1.418685 0.000000 1.413431 2.302885 0.000000 1.424648 2.303921 2.310883 0.000000 2.017378 3.157282 2.540416 2.703063 0.000000 2.721779 2.703952 3.313905 3.981614 2.468940 0.000000 4.370116 3.024297 5.292372 4.845593 5.765637 4.395948 0.000000 3.963683 3.348352 4.905080 4.943681 4.065982 2.007937 3.412755 0.000000 3.942400 3.439242 3.221986 4.768444 5.507386 4.928757 5.035775 5.912060 0.000000 3.560960 2.959790 3.938392 4.887572 3.906793 1.557213 3.861305 2.003619 4.402042 0.000000 2.688077 2.570430 1.832301 3.736356 4.019564 3.675800 4.923847 5.011795 1.542117 3.528112 0.000000 4.368921 3.032320 5.023956 5.252236 5.588374 3.726066 1.565402 2.886490 4.415608 2.721416 4.299523 0.000000 4.322152 4.326948 5.519117 3.295639 5.231087 6.000838 4.920549 5.888026 7.236309 6.764819 6.570421 6.105125 0.000000 2.791385 2.928052 3.966212 1.792706 3.927852 4.754897 4.309650 5.014353 5.836181 5.541068 5.060506 5.208793 1.554795 0.000000 3.701046 2.775168 3.599579 4.897312 4.930544 3.360110 3.670675 3.904070 2.360797 2.311172 2.235437 2.519406 6.989823 5.668861 0.000000 5.032985 4.040455 5.044111 6.271518 5.985355 3.931424 4.024637 3.966236 3.681616 2.449215 3.717972 2.515860 8.069899 6.868114 1.557483 0.000000 3.437184 3.321488 4.849853 3.225685 3.828564 3.966668 3.879443 3.567105 6.745177 4.818994 5.809484 4.680695 2.534979 2.229555 5.754904 6.559351 0.000000 2.679049 2.915743 3.997234 2.953816 2.473281 2.683906 4.304369 2.851029 6.253956 3.861696 5.071664 4.595129 3.738848 2.885296 5.147831 5.955746 1.546142 0.000000 3.922550 3.380521 5.177885 4.457619 4.129574 2.942826 3.193891 1.620396 6.535649 3.389669 5.640726 3.444530 4.573692 4.013791 4.862072 5.200372 2.168721 2.026864 0.000000 4.373646 3.339518 5.423031 5.107015 5.073861 3.290630 2.021896 1.636346 5.885214 2.914353 5.325660 1.977863 5.384378 4.738177 3.966919 4.003044 3.412880 3.406776 1.683115 0.000000 3.944396 3.053252 5.040502 3.652266 5.490108 5.178169 2.403629 4.690268 5.565378 5.296751 5.305207 3.766751 2.756648 2.476622 5.044217 5.935850 2.951722 3.941565 3.769493 3.648318 0.000000 3.012492 1.865312 3.875884 3.129215 4.814787 4.315229 2.082207 4.210567 4.070988 4.259305 3.852124 2.924774 3.713822 2.766266 3.636097 4.697682 3.436583 3.843448 3.796749 3.409634 1.511789 0.000000 1.455868 2.311613 2.378762 2.382474 0.962357 1.869751 4.805984 3.286026 5.019181 3.219934 3.619491 4.661270 4.747182 3.409157 4.231278 5.271664 3.179724 1.869303 3.327723 4.159433 4.658275 3.956449 0.000000 3.545632 3.202463 4.102634 4.808947 3.439180 0.978135 4.228846 1.527427 5.167605 0.978061 4.105091 3.326213 6.569001 5.410330 3.229092 3.405002 4.411917 3.289578 2.919643 2.905405 5.441648 4.590490 2.818332 0.000000 3.503264 3.053587 2.798180 4.559516 4.856735 4.094776 4.846838 5.195433 0.961966 3.559828 0.974079 4.042751 7.165456 5.711799 1.726657 3.102820 6.359875 5.695866 5.964287 5.374698 5.565440 4.058816 4.375882 4.313836 0.000000 4.656432 3.335569 5.523778 5.353984 5.827054 4.085660 0.985566 2.863536 5.211334 3.325422 5.038885 0.976827 5.664503 4.987990 3.447425 3.459323 4.238236 4.420098 3.017643 1.474023 3.318757 2.879035 4.871849 3.713764 4.884000 0.000000 3.550799 3.418037 4.811611 2.734568 4.590073 5.122151 4.068772 4.999237 6.448456 5.819256 5.760826 5.178109 0.962290 0.976806 6.059748 7.116317 1.881139 3.026168 3.772609 4.501984 2.075930 2.875873 3.993167 5.658927 6.323741 4.779689 0.000000 4.133693 3.093440 4.283761 5.345504 5.180155 3.215566 3.317756 3.307823 3.330889 1.861688 3.146009 1.902848 7.123032 5.910030 0.989488 0.962880 5.636239 5.058171 4.410838 3.323330 5.073068 3.823879 4.414158 2.816641 2.710884 2.853297 6.168427 0.000000 3.453017 3.391920 4.827217 3.577201 3.451240 3.328974 4.045879 2.872681 6.809305 4.278155 5.759419 4.558369 3.488720 3.004090 5.572988 6.247621 0.975455 0.978482 1.552414 3.089370 3.659352 3.887061 2.815975 3.725503 6.298117 4.180430 2.819603 5.362805 0.000000 4.366664 3.623731 5.473975 5.116916 4.640093 2.903967 2.994627 1.031476 6.414761 2.903411 5.629547 2.885880 5.450798 4.817079 4.475528 4.531022 3.149152 2.885975 1.022671 1.046601 4.213032 4.046365 3.811388 2.546076 5.801778 2.514079 4.605145 3.853365 2.561171 0.000000 3.901864 2.758678 4.837544 3.888912 5.598551 4.982689 1.773347 4.513082 4.857168 4.842654 4.774261 3.048348 3.664293 3.110606 4.298797 5.150834 3.555924 4.274412 3.908416 3.399324 0.969057 0.969600 4.717043 5.149700 4.893458 2.733747 2.916369 4.336177 4.096390 4.136409 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:-.2455,-1.6546,-.3932;.1662,-.5782,.4341;.7465,-2.6608,-.3592;-1.4601,-2.1819,.1324;-.5383,-1.8186,-2.3825;.877,.1789,-2.0625;.0265,2.1228,1.7875;.3706,2.0679,-1.6075;2.9822,-1.9538,1.8506;2.0052,.9472,-1.3129;2.257,-2.0722,.4948;1.4228,2.1048,1.0802;-4.085,-.5241,1.2382;-2.6939,-1.0754,.8157;2.8543,.0762,.6523;3.7197,1.3444,.3904;-2.7432,.7029,-.5283;-1.7685,.1831,-1.6101;-1.1884,2.0737,-1.166;-.006,2.7057,-.1483;-1.8705,.7353,2.2913;-.5135,.1256,2.0222;-.4305,-1.1165,-1.7333;1.3813,1.017,-2.0629;2.9903,-1.6193,.9487;.613,2.6403,1.1878;-3.1846,-.2577,1.0277;2.813,1.0215,.3627;-2.2728,.9762,-1.3379;-.3421,2.6471,-1.1378;-.9369,.8334,2.5319; 0.4957933 0.4693919 0.3732017 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= 1.55D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99596117903 -1012.99596118 1 1.009882297141e+03 -4.642487870986e+03 1.499306003178e+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. PT99S Fri Mar 15 00:07:30 2024 -24.65542 -24.65284 -24.65211 -19.18046 -19.16333 -19.15521 -19.14896 -19.14085 -19.14078 -19.13899 -19.13693 -19.12912 -6.86651 -1.20998 -1.16664 -1.16468 -1.08915 -1.05294 -1.04846 -1.03536 -1.03476 -1.02985 -1.02700 -1.01870 -1.01409 -0.59329 -0.58779 -0.57844 -0.57408 -0.56787 -0.56182 -0.55537 -0.55198 -0.54822 -0.53716 -0.53399 -0.51343 -0.50569 -0.46117 -0.45025 -0.44648 -0.43735 -0.43309 -0.43033 -0.42068 -0.41599 -0.41286 -0.40241 -0.39838 -0.39347 -0.38979 -0.38058 -0.37262 -0.35553 -0.35240 -0.34329 -0.34007 -0.33912 -0.33709 -0.33670 -0.32230 -0.02235 -0.00354 0.00573 0.02096 0.04474 0.05380 0.06580 0.07128 0.07658 0.08915 0.10504 0.10662 0.11543 0.11715 0.12625 0.13150 0.13417 0.13873 0.15147 0.15510 0.15690 0.16410 0.16507 0.17616 0.17633 0.18148 0.19025 0.19578 0.19992 0.20358 0.20914 0.21416 0.21581 0.22296 0.22844 0.23159 0.23520 0.23562 0.23867 0.24781 0.25145 0.25527 0.26017 0.26719 0.26861 0.27541 0.27798 0.28615 0.28994 0.29310 0.29836 0.30813 0.31586 0.32387 0.32939 0.33202 0.34544 0.35291 0.36285 0.37832 0.38014 0.39333 0.40705 0.42125 0.43743 0.44303 0.45481 0.46445 0.47361 0.47998 0.48500 0.49353 0.50319 0.50666 0.51209 0.52035 0.52890 0.53841 0.54217 0.55484 0.56588 0.57521 0.58307 0.59328 0.59618 0.60589 0.60975 0.61572 0.63118 0.63731 0.64375 0.65337 0.66319 0.67038 0.69232 0.77875 0.92447 0.92672 0.94257 0.95147 0.95928 0.96478 0.97019 0.97576 0.98791 0.99941 1.00068 1.01411 1.02434 1.03156 1.03972 1.04151 1.04903 1.05232 1.05484 1.07223 1.07343 1.08217 1.08950 1.09725 1.11171 1.11313 1.13286 1.14572 1.19745 1.20250 1.22517 1.24221 1.24460 1.25824 1.27236 1.28230 1.29665 1.30850 1.31568 1.31997 1.33002 1.34614 1.35070 1.36045 1.37047 1.38029 1.38866 1.39505 1.40684 1.41207 1.43593 1.44342 1.45241 1.47286 1.47717 1.48349 1.49620 1.50969 1.51508 1.53192 1.54357 1.55490 1.56175 1.56715 1.57917 1.58529 1.60418 1.61612 1.64310 1.64958 1.66024 1.67006 1.68110 1.68691 1.70095 1.72860 1.73747 1.74063 1.74464 1.77282 1.78637 1.81167 1.82420 1.83636 1.86696 1.95804 1.99349 2.00733 2.01239 2.02687 2.05502 2.09049 2.12619 2.15221 2.18087 2.19718 2.20989 2.23739 2.25468 2.26110 2.29041 2.29297 2.30623 2.33281 2.36157 2.38681 2.39209 2.41117 2.43238 2.45571 2.48618 2.52153 2.54363 2.55730 2.62344 2.62673 2.66782 2.67317 2.68498 2.69907 2.71395 2.73028 2.76381 2.78955 2.81722 2.82032 2.84165 2.94662 3.04101 3.06179 3.06826 3.09137 3.10379 3.11004 3.11494 3.11592 3.12466 3.13444 3.13770 3.15262 3.16181 3.17007 3.18181 3.19058 3.22534 3.28630 3.29184 3.29416 3.29788 3.31043 3.32793 3.33290 3.35240 3.36610 3.49124 3.51491 3.65988 3.66966 3.68501 3.69175 3.70103 3.70412 3.73620 3.78021 3.80436 3.81134 3.82004 3.83342 3.84613 3.86480 3.86810 3.87756 3.88518 3.88580 3.89573 3.90268 3.90822 3.92809 3.93575 3.94214 3.95452 3.96705 4.08877 4.21815 4.23561 4.35330 4.64590 4.68331 4.95932 4.98512 4.98892 4.99679 5.00605 5.01670 5.03548 5.10501 5.21076 5.31829 5.35872 5.37633 5.38739 5.40678 5.42453 5.46170 5.48194 5.56067 5.61827 5.62721 5.64133 5.65154 5.67012 5.67342 5.70543 5.73517 5.76788 6.33490 6.36569 6.40429 6.42031 6.48535 6.53922 6.58895 6.65717 6.68086 14.55707 49.86587 49.87716 49.88357 49.89766 49.90029 49.91981 49.93511 49.94218 49.97308 66.83219 66.84231 66.85687 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 0.853541 -0.430501 -0.353890 -0.392653 0.288032 0.317334 0.389748 0.406911 0.272490 0.331058 0.299147 0.338175 0.308833 0.303234 0.422941 0.296708 0.369891 0.322312 0.442648 0.488548 0.325208 0.252151 -0.760118 -0.571284 -0.598253 -0.662342 -0.681095 -0.743383 -0.639493 -0.625195 -0.570704 -0.00000 -0.2939 -1.3280 0.9027 1.6324 -61.9775 -91.9023 -84.4668 5.1935 2.0286 -0.2811 17.4713 -12.4534 -5.0179 5.1935 2.0286 -0.2811 -22.7943 -21.9295 -9.8164 4.1180 2.7803 50.5825 4.2249 -44.0938 0.5734 -11.4320 -1211.3880 -1581.7335 -976.7480 163.4427 -70.6415 -10.8820 -16.4648 62.1831 8.8797 -479.5882 -394.2225 -375.4346 -14.0594 13.5399 -15.6368 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-066 LAMSABHI 15-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF31 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9959612 RMSD=3.382e-09 Dipole=0.2280872,-0.5996022,0.0306501 Quadrupole=12.7820401,-7.2855536,-5.4964864,1.3713561,3.8628969,3.3578308 PG=C01 [X(B1F3H18O9)] 0 0.3795266033 -1.0147042312 1.251062443 0 -0.030562562 -0.7110578256 -0.0726799392 0 -0.4699285184 -2.0167653505 1.772683102 0 1.7123721449 -1.5153832458 1.2014043312 0 0.3927897496 0.0565393772 2.9604697888 0 -1.1870276227 1.2023070197 1.4481679591 0 -0.0145271898 0.6828216127 -2.7565601006 0 -0.8471942428 2.5356566881 -0.0141947544 0 -2.422817878 -3.139075337 -0.5311912281 0 -2.2753926498 1.1744275196 0.3347965177 0 -1.8969154946 -2.3178936396 0.6634684083 0 -1.4878966243 0.8210477958 -2.2461096472 0 4.2559005288 -0.3536203356 -0.5427304621 0 2.8932140274 -0.8032316455 0.0558708855 0 -2.7154720549 -0.8084776938 -0.7678969847 0 -3.7545703635 0.1934209599 -1.3528982178 0 2.5318227353 1.3966857719 0.0818511683 0 1.4768075092 1.429006689 1.2116540834 0 0.7481133154 2.5709688686 -0.2960274283 0 -0.3377036328 2.2699478544 -1.5463328979 0 2.0873148284 -0.3648174333 -2.2445589359 0 0.7876725166 -0.9432068393 -1.7327961685 0 0.2993653469 0.220883064 2.0168625677 0 -1.7818099173 1.7771680061 0.9261364181 0 -2.6037406548 -2.3538220694 -0.0058129436 0 -0.7404448222 1.3333340557 -2.6108976857 0 3.3090651395 -0.1850774694 -0.5758748205 0 -2.8300110418 0.1184647768 -1.0946165585 0 1.9178974892 1.9953982161 0.5467732394 0 -0.1469114877 2.855986695 -0.7004425666 0 1.194537823 -0.5965448547 -2.541752573 Gaussian 16 15-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:.3795,-1.0147,1.2511;-.0306,-.7111,-.0727;-.4699,-2.0168,1.7727;1.7124,-1.5154,1.2014;.3928,.0565,2.9605;-1.187,1.2023,1.4482;-.0145,.6828,-2.7566;-.8472,2.5357,-.0142;-2.4228,-3.1391,-.5312;-2.2754,1.1744,.3348;-1.8969,-2.3179,.6635;-1.4879,.821,-2.2461;4.2559,-.3536,-.5427;2.8932,-.8032,.0559;-2.7155,-.8085,-.7679;-3.7546,.1934,-1.3529;2.5318,1.3967,.0819;1.4768,1.429,1.2117;.7481,2.571,-.296;-.3377,2.2699,-1.5463;2.0873,-.3648,-2.2446;.7877,-.9432,-1.7328;.2994,.2209,2.0169;-1.7818,1.7772,.9261;-2.6037,-2.3538,-.0058;-.7404,1.3333,-2.6109;3.3091,-.1851,-.5759;-2.83,.1185,-1.0946;1.9179,1.9954,.5468;-.1469,2.856,-.7004;1.1945,-.5965,-2.5418; 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/ CONF31 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 1120.3391598920 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) -0.0355504037 0.000000 1.418685 0.000000 1.413431 2.302885 0.000000 1.424648 2.303921 2.310883 0.000000 2.017378 3.157282 2.540416 2.703063 0.000000 2.721779 2.703952 3.313905 3.981614 2.468940 0.000000 4.370116 3.024297 5.292372 4.845593 5.765637 4.395948 0.000000 3.963683 3.348352 4.905080 4.943681 4.065982 2.007937 3.412755 0.000000 3.942400 3.439242 3.221986 4.768444 5.507386 4.928757 5.035775 5.912060 0.000000 3.560960 2.959790 3.938392 4.887572 3.906793 1.557213 3.861305 2.003619 4.402042 0.000000 2.688077 2.570430 1.832301 3.736356 4.019564 3.675800 4.923847 5.011795 1.542117 3.528112 0.000000 4.368921 3.032320 5.023956 5.252236 5.588374 3.726066 1.565402 2.886490 4.415608 2.721416 4.299523 0.000000 4.322152 4.326948 5.519117 3.295639 5.231087 6.000838 4.920549 5.888026 7.236309 6.764819 6.570421 6.105125 0.000000 2.791385 2.928052 3.966212 1.792706 3.927852 4.754897 4.309650 5.014353 5.836181 5.541068 5.060506 5.208793 1.554795 0.000000 3.701046 2.775168 3.599579 4.897312 4.930544 3.360110 3.670675 3.904070 2.360797 2.311172 2.235437 2.519406 6.989823 5.668861 0.000000 5.032985 4.040455 5.044111 6.271518 5.985355 3.931424 4.024637 3.966236 3.681616 2.449215 3.717972 2.515860 8.069899 6.868114 1.557483 0.000000 3.437184 3.321488 4.849853 3.225685 3.828564 3.966668 3.879443 3.567105 6.745177 4.818994 5.809484 4.680695 2.534979 2.229555 5.754904 6.559351 0.000000 2.679049 2.915743 3.997234 2.953816 2.473281 2.683906 4.304369 2.851029 6.253956 3.861696 5.071664 4.595129 3.738848 2.885296 5.147831 5.955746 1.546142 0.000000 3.922550 3.380521 5.177885 4.457619 4.129574 2.942826 3.193891 1.620396 6.535649 3.389669 5.640726 3.444530 4.573692 4.013791 4.862072 5.200372 2.168721 2.026864 0.000000 4.373646 3.339518 5.423031 5.107015 5.073861 3.290630 2.021896 1.636346 5.885214 2.914353 5.325660 1.977863 5.384378 4.738177 3.966919 4.003044 3.412880 3.406776 1.683115 0.000000 3.944396 3.053252 5.040502 3.652266 5.490108 5.178169 2.403629 4.690268 5.565378 5.296751 5.305207 3.766751 2.756648 2.476622 5.044217 5.935850 2.951722 3.941565 3.769493 3.648318 0.000000 3.012492 1.865312 3.875884 3.129215 4.814787 4.315229 2.082207 4.210567 4.070988 4.259305 3.852124 2.924774 3.713822 2.766266 3.636097 4.697682 3.436583 3.843448 3.796749 3.409634 1.511789 0.000000 1.455868 2.311613 2.378762 2.382474 0.962357 1.869751 4.805984 3.286026 5.019181 3.219934 3.619491 4.661270 4.747182 3.409157 4.231278 5.271664 3.179724 1.869303 3.327723 4.159433 4.658275 3.956449 0.000000 3.545632 3.202463 4.102634 4.808947 3.439180 0.978135 4.228846 1.527427 5.167605 0.978061 4.105091 3.326213 6.569001 5.410330 3.229092 3.405002 4.411917 3.289578 2.919643 2.905405 5.441648 4.590490 2.818332 0.000000 3.503264 3.053587 2.798180 4.559516 4.856735 4.094776 4.846838 5.195433 0.961966 3.559828 0.974079 4.042751 7.165456 5.711799 1.726657 3.102820 6.359875 5.695866 5.964287 5.374698 5.565440 4.058816 4.375882 4.313836 0.000000 4.656432 3.335569 5.523778 5.353984 5.827054 4.085660 0.985566 2.863536 5.211334 3.325422 5.038885 0.976827 5.664503 4.987990 3.447425 3.459323 4.238236 4.420098 3.017643 1.474023 3.318757 2.879035 4.871849 3.713764 4.884000 0.000000 3.550799 3.418037 4.811611 2.734568 4.590073 5.122151 4.068772 4.999237 6.448456 5.819256 5.760826 5.178109 0.962290 0.976806 6.059748 7.116317 1.881139 3.026168 3.772609 4.501984 2.075930 2.875873 3.993167 5.658927 6.323741 4.779689 0.000000 4.133693 3.093440 4.283761 5.345504 5.180155 3.215566 3.317756 3.307823 3.330889 1.861688 3.146009 1.902848 7.123032 5.910030 0.989488 0.962880 5.636239 5.058171 4.410838 3.323330 5.073068 3.823879 4.414158 2.816641 2.710884 2.853297 6.168427 0.000000 3.453017 3.391920 4.827217 3.577201 3.451240 3.328974 4.045879 2.872681 6.809305 4.278155 5.759419 4.558369 3.488720 3.004090 5.572988 6.247621 0.975455 0.978482 1.552414 3.089370 3.659352 3.887061 2.815975 3.725503 6.298117 4.180430 2.819603 5.362805 0.000000 4.366664 3.623731 5.473975 5.116916 4.640093 2.903967 2.994627 1.031476 6.414761 2.903411 5.629547 2.885880 5.450798 4.817079 4.475528 4.531022 3.149152 2.885975 1.022671 1.046601 4.213032 4.046365 3.811388 2.546076 5.801778 2.514079 4.605145 3.853365 2.561171 0.000000 3.901864 2.758678 4.837544 3.888912 5.598551 4.982689 1.773347 4.513082 4.857168 4.842654 4.774261 3.048348 3.664293 3.110606 4.298797 5.150834 3.555924 4.274412 3.908416 3.399324 0.969057 0.969600 4.717043 5.149700 4.893458 2.733747 2.916369 4.336177 4.096390 4.136409 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:-.2455,-1.6546,-.3932;.1662,-.5782,.4341;.7465,-2.6608,-.3592;-1.4601,-2.1819,.1324;-.5383,-1.8186,-2.3825;.877,.1789,-2.0625;.0265,2.1228,1.7875;.3706,2.0679,-1.6075;2.9822,-1.9538,1.8506;2.0052,.9472,-1.3129;2.257,-2.0722,.4948;1.4228,2.1048,1.0802;-4.085,-.5241,1.2382;-2.6939,-1.0754,.8157;2.8543,.0762,.6523;3.7197,1.3444,.3904;-2.7432,.7029,-.5283;-1.7685,.1831,-1.6101;-1.1884,2.0737,-1.166;-.006,2.7057,-.1483;-1.8705,.7353,2.2913;-.5135,.1256,2.0222;-.4305,-1.1165,-1.7333;1.3813,1.017,-2.0629;2.9903,-1.6193,.9487;.613,2.6403,1.1878;-3.1846,-.2577,1.0277;2.813,1.0215,.3627;-2.2728,.9762,-1.3379;-.3421,2.6471,-1.1378;-.9369,.8334,2.5319; 0.4957933 0.4693919 0.3732017 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= 1.55D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99596117903 -1012.99596118 1 1.009882297141e+03 -4.642487870986e+03 1.499306003178e+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. 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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 0.853541 -0.430501 -0.353890 -0.392653 0.288032 0.317334 0.389748 0.406911 0.272490 0.331058 0.299147 0.338175 0.308833 0.303234 0.422941 0.296708 0.369891 0.322312 0.442648 0.488548 0.325208 0.252151 -0.760118 -0.571284 -0.598253 -0.662342 -0.681095 -0.743383 -0.639493 -0.625195 -0.570704 -0.00000 -0.2939 -1.3280 0.9027 1.6324 -61.9775 -91.9023 -84.4668 5.1935 2.0286 -0.2811 17.4713 -12.4534 -5.0179 5.1935 2.0286 -0.2811 -22.7943 -21.9295 -9.8164 4.1180 2.7803 50.5825 4.2249 -44.0938 0.5734 -11.4320 -1211.3880 -1581.7335 -976.7480 163.4427 -70.6415 -10.8820 -16.4648 62.1831 8.8797 -479.5882 -394.2225 -375.4346 -14.0594 13.5399 -15.6368 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-066 LAMSABHI 15-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF31 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9959612 RMSD=3.382e-09 Dipole=0.2280872,-0.5996022,0.0306501 Quadrupole=12.7820401,-7.2855536,-5.4964864,1.3713561,3.8628969,3.3578308 PG=C01 [X(B1F3H18O9)] 0 0.3795266033 -1.0147042312 1.251062443 0 -0.030562562 -0.7110578256 -0.0726799392 0 -0.4699285184 -2.0167653505 1.772683102 0 1.7123721449 -1.5153832458 1.2014043312 0 0.3927897496 0.0565393772 2.9604697888 0 -1.1870276227 1.2023070197 1.4481679591 0 -0.0145271898 0.6828216127 -2.7565601006 0 -0.8471942428 2.5356566881 -0.0141947544 0 -2.422817878 -3.139075337 -0.5311912281 0 -2.2753926498 1.1744275196 0.3347965177 0 -1.8969154946 -2.3178936396 0.6634684083 0 -1.4878966243 0.8210477958 -2.2461096472 0 4.2559005288 -0.3536203356 -0.5427304621 0 2.8932140274 -0.8032316455 0.0558708855 0 -2.7154720549 -0.8084776938 -0.7678969847 0 -3.7545703635 0.1934209599 -1.3528982178 0 2.5318227353 1.3966857719 0.0818511683 0 1.4768075092 1.429006689 1.2116540834 0 0.7481133154 2.5709688686 -0.2960274283 0 -0.3377036328 2.2699478544 -1.5463328979 0 2.0873148284 -0.3648174333 -2.2445589359 0 0.7876725166 -0.9432068393 -1.7327961685 0 0.2993653469 0.220883064 2.0168625677 0 -1.7818099173 1.7771680061 0.9261364181 0 -2.6037406548 -2.3538220694 -0.0058129436 0 -0.7404448222 1.3333340557 -2.6108976857 0 3.3090651395 -0.1850774694 -0.5758748205 0 -2.8300110418 0.1184647768 -1.0946165585 0 1.9178974892 1.9953982161 0.5467732394 0 -0.1469114877 2.855986695 -0.7004425666 0 1.194537823 -0.5965448547 -2.541752573 Gaussian 16 15-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:.3795,-1.0147,1.2511;-.0306,-.7111,-.0727;-.4699,-2.0168,1.7727;1.7124,-1.5154,1.2014;.3928,.0565,2.9605;-1.187,1.2023,1.4482;-.0145,.6828,-2.7566;-.8472,2.5357,-.0142;-2.4228,-3.1391,-.5312;-2.2754,1.1744,.3348;-1.8969,-2.3179,.6635;-1.4879,.821,-2.2461;4.2559,-.3536,-.5427;2.8932,-.8032,.0559;-2.7155,-.8085,-.7679;-3.7546,.1934,-1.3529;2.5318,1.3967,.0819;1.4768,1.429,1.2117;.7481,2.571,-.296;-.3377,2.2699,-1.5463;2.0873,-.3648,-2.2446;.7877,-.9432,-1.7328;.2994,.2209,2.0169;-1.7818,1.7772,.9261;-2.6037,-2.3538,-.0058;-.7404,1.3333,-2.6109;3.3091,-.1851,-.5759;-2.83,.1185,-1.0946;1.9179,1.9954,.5468;-.1469,2.856,-.7004;1.1945,-.5965,-2.5418; 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/ CONF31 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 1120.3391598920 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) -0.0355504037 0.000000 1.418685 0.000000 1.413431 2.302885 0.000000 1.424648 2.303921 2.310883 0.000000 2.017378 3.157282 2.540416 2.703063 0.000000 2.721779 2.703952 3.313905 3.981614 2.468940 0.000000 4.370116 3.024297 5.292372 4.845593 5.765637 4.395948 0.000000 3.963683 3.348352 4.905080 4.943681 4.065982 2.007937 3.412755 0.000000 3.942400 3.439242 3.221986 4.768444 5.507386 4.928757 5.035775 5.912060 0.000000 3.560960 2.959790 3.938392 4.887572 3.906793 1.557213 3.861305 2.003619 4.402042 0.000000 2.688077 2.570430 1.832301 3.736356 4.019564 3.675800 4.923847 5.011795 1.542117 3.528112 0.000000 4.368921 3.032320 5.023956 5.252236 5.588374 3.726066 1.565402 2.886490 4.415608 2.721416 4.299523 0.000000 4.322152 4.326948 5.519117 3.295639 5.231087 6.000838 4.920549 5.888026 7.236309 6.764819 6.570421 6.105125 0.000000 2.791385 2.928052 3.966212 1.792706 3.927852 4.754897 4.309650 5.014353 5.836181 5.541068 5.060506 5.208793 1.554795 0.000000 3.701046 2.775168 3.599579 4.897312 4.930544 3.360110 3.670675 3.904070 2.360797 2.311172 2.235437 2.519406 6.989823 5.668861 0.000000 5.032985 4.040455 5.044111 6.271518 5.985355 3.931424 4.024637 3.966236 3.681616 2.449215 3.717972 2.515860 8.069899 6.868114 1.557483 0.000000 3.437184 3.321488 4.849853 3.225685 3.828564 3.966668 3.879443 3.567105 6.745177 4.818994 5.809484 4.680695 2.534979 2.229555 5.754904 6.559351 0.000000 2.679049 2.915743 3.997234 2.953816 2.473281 2.683906 4.304369 2.851029 6.253956 3.861696 5.071664 4.595129 3.738848 2.885296 5.147831 5.955746 1.546142 0.000000 3.922550 3.380521 5.177885 4.457619 4.129574 2.942826 3.193891 1.620396 6.535649 3.389669 5.640726 3.444530 4.573692 4.013791 4.862072 5.200372 2.168721 2.026864 0.000000 4.373646 3.339518 5.423031 5.107015 5.073861 3.290630 2.021896 1.636346 5.885214 2.914353 5.325660 1.977863 5.384378 4.738177 3.966919 4.003044 3.412880 3.406776 1.683115 0.000000 3.944396 3.053252 5.040502 3.652266 5.490108 5.178169 2.403629 4.690268 5.565378 5.296751 5.305207 3.766751 2.756648 2.476622 5.044217 5.935850 2.951722 3.941565 3.769493 3.648318 0.000000 3.012492 1.865312 3.875884 3.129215 4.814787 4.315229 2.082207 4.210567 4.070988 4.259305 3.852124 2.924774 3.713822 2.766266 3.636097 4.697682 3.436583 3.843448 3.796749 3.409634 1.511789 0.000000 1.455868 2.311613 2.378762 2.382474 0.962357 1.869751 4.805984 3.286026 5.019181 3.219934 3.619491 4.661270 4.747182 3.409157 4.231278 5.271664 3.179724 1.869303 3.327723 4.159433 4.658275 3.956449 0.000000 3.545632 3.202463 4.102634 4.808947 3.439180 0.978135 4.228846 1.527427 5.167605 0.978061 4.105091 3.326213 6.569001 5.410330 3.229092 3.405002 4.411917 3.289578 2.919643 2.905405 5.441648 4.590490 2.818332 0.000000 3.503264 3.053587 2.798180 4.559516 4.856735 4.094776 4.846838 5.195433 0.961966 3.559828 0.974079 4.042751 7.165456 5.711799 1.726657 3.102820 6.359875 5.695866 5.964287 5.374698 5.565440 4.058816 4.375882 4.313836 0.000000 4.656432 3.335569 5.523778 5.353984 5.827054 4.085660 0.985566 2.863536 5.211334 3.325422 5.038885 0.976827 5.664503 4.987990 3.447425 3.459323 4.238236 4.420098 3.017643 1.474023 3.318757 2.879035 4.871849 3.713764 4.884000 0.000000 3.550799 3.418037 4.811611 2.734568 4.590073 5.122151 4.068772 4.999237 6.448456 5.819256 5.760826 5.178109 0.962290 0.976806 6.059748 7.116317 1.881139 3.026168 3.772609 4.501984 2.075930 2.875873 3.993167 5.658927 6.323741 4.779689 0.000000 4.133693 3.093440 4.283761 5.345504 5.180155 3.215566 3.317756 3.307823 3.330889 1.861688 3.146009 1.902848 7.123032 5.910030 0.989488 0.962880 5.636239 5.058171 4.410838 3.323330 5.073068 3.823879 4.414158 2.816641 2.710884 2.853297 6.168427 0.000000 3.453017 3.391920 4.827217 3.577201 3.451240 3.328974 4.045879 2.872681 6.809305 4.278155 5.759419 4.558369 3.488720 3.004090 5.572988 6.247621 0.975455 0.978482 1.552414 3.089370 3.659352 3.887061 2.815975 3.725503 6.298117 4.180430 2.819603 5.362805 0.000000 4.366664 3.623731 5.473975 5.116916 4.640093 2.903967 2.994627 1.031476 6.414761 2.903411 5.629547 2.885880 5.450798 4.817079 4.475528 4.531022 3.149152 2.885975 1.022671 1.046601 4.213032 4.046365 3.811388 2.546076 5.801778 2.514079 4.605145 3.853365 2.561171 0.000000 3.901864 2.758678 4.837544 3.888912 5.598551 4.982689 1.773347 4.513082 4.857168 4.842654 4.774261 3.048348 3.664293 3.110606 4.298797 5.150834 3.555924 4.274412 3.908416 3.399324 0.969057 0.969600 4.717043 5.149700 4.893458 2.733747 2.916369 4.336177 4.096390 4.136409 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:-.2455,-1.6546,-.3932;.1662,-.5782,.4341;.7465,-2.6608,-.3592;-1.4601,-2.1819,.1324;-.5383,-1.8186,-2.3825;.877,.1789,-2.0625;.0265,2.1228,1.7875;.3706,2.0679,-1.6075;2.9822,-1.9538,1.8506;2.0052,.9472,-1.3129;2.257,-2.0722,.4948;1.4228,2.1048,1.0802;-4.085,-.5241,1.2382;-2.6939,-1.0754,.8157;2.8543,.0762,.6523;3.7197,1.3444,.3904;-2.7432,.7029,-.5283;-1.7685,.1831,-1.6101;-1.1884,2.0737,-1.166;-.006,2.7057,-.1483;-1.8705,.7353,2.2913;-.5135,.1256,2.0222;-.4305,-1.1165,-1.7333;1.3813,1.017,-2.0629;2.9903,-1.6193,.9487;.613,2.6403,1.1878;-3.1846,-.2577,1.0277;2.813,1.0215,.3627;-2.2728,.9762,-1.3379;-.3421,2.6471,-1.1378;-.9369,.8334,2.5319; 0.4957933 0.4693919 0.3732017 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= 4.31D-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 -1013.00311518854 -1013.04580276408 -0.042687575538 -1013.04602110715 -0.000218343064 -1013.04635045354 -0.000329346390 -1013.04636888767 -0.000018434132 -1013.04637039623 -0.000001508561 -1013.04637052294 -0.000000126708 -1013.04637054144 -0.000000018498 -1013.04637054146 -0.000000000025 -1013.04637054160 -0.000000000140 -1013.04637054 10 1.009733044726e+03 -4.642788508898e+03 1.499705484142e+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. PT3341.200S Fri Mar 15 00:25:25 2024 -24.65012 -24.64869 -24.64834 -19.17943 -19.16007 -19.15352 -19.14686 -19.13923 -19.13811 -19.13665 -19.13642 -19.12780 -6.85394 -1.20355 -1.16084 -1.15944 -1.08692 -1.04871 -1.04581 -1.03226 -1.03182 -1.02713 -1.02398 -1.01509 -1.01145 -0.58759 -0.58554 -0.57384 -0.57208 -0.56501 -0.55849 -0.55255 -0.54967 -0.54583 -0.53359 -0.52956 -0.50840 -0.50032 -0.45934 -0.44808 -0.44528 -0.43461 -0.42980 -0.42747 -0.41952 -0.41469 -0.41123 -0.40021 -0.39594 -0.39125 -0.38832 -0.37752 -0.36961 -0.35320 -0.35127 -0.34204 -0.33916 -0.33859 -0.33650 -0.33448 -0.32181 -0.02122 -0.00296 0.00601 0.02068 0.04384 0.05338 0.06557 0.07036 0.07567 0.08844 0.10492 0.10588 0.11435 0.11600 0.12478 0.12984 0.13362 0.13753 0.15010 0.15225 0.15630 0.16153 0.16368 0.17105 0.17555 0.17620 0.18745 0.19193 0.19697 0.20151 0.20320 0.21090 0.21267 0.21850 0.22351 0.22851 0.23144 0.23184 0.23365 0.24364 0.24569 0.25316 0.25527 0.26097 0.26193 0.26876 0.27385 0.28175 0.28561 0.28987 0.29523 0.29674 0.30772 0.31351 0.31616 0.32086 0.33269 0.34298 0.35365 0.36525 0.36594 0.37928 0.38546 0.40177 0.41244 0.41455 0.41786 0.42652 0.43973 0.45340 0.46180 0.46384 0.46712 0.47484 0.48057 0.48495 0.49576 0.50250 0.50474 0.51080 0.51210 0.52051 0.53032 0.53441 0.54589 0.55048 0.56002 0.56565 0.57311 0.58126 0.58665 0.59494 0.60078 0.61289 0.61649 0.62169 0.63422 0.64471 0.65287 0.65417 0.66787 0.68001 0.69020 0.69556 0.70750 0.71603 0.71818 0.74065 0.75082 0.75505 0.76487 0.77048 0.77802 0.79199 0.80629 0.80801 0.82397 0.82645 0.83212 0.84522 0.85025 0.86035 0.86753 0.87686 0.89521 0.90648 0.91258 0.91977 0.92840 0.93251 0.93385 0.94358 0.94604 0.95454 0.96001 0.96164 0.97133 0.97561 0.98307 0.98965 0.99329 1.00042 1.00488 1.00958 1.01940 1.02946 1.03366 1.03670 1.03866 1.04431 1.05092 1.06253 1.06460 1.06873 1.07890 1.08312 1.09084 1.09563 1.11325 1.12744 1.13465 1.13995 1.14703 1.15586 1.16173 1.16741 1.17796 1.18279 1.19458 1.19987 1.20825 1.21029 1.21531 1.22856 1.23780 1.24955 1.26035 1.26488 1.28021 1.28795 1.29758 1.30715 1.31537 1.32466 1.32661 1.33194 1.34359 1.34689 1.35014 1.36078 1.36282 1.37217 1.38626 1.39132 1.39825 1.40473 1.41341 1.42278 1.43092 1.44589 1.45045 1.46122 1.47443 1.47786 1.48315 1.49365 1.50461 1.51394 1.52008 1.53023 1.53298 1.54241 1.54862 1.56090 1.56289 1.56564 1.58573 1.59731 1.60154 1.61389 1.62813 1.64293 1.64656 1.66371 1.68481 1.68787 1.69680 1.70686 1.73294 1.74097 1.74476 1.76613 1.78219 1.80191 1.80262 1.80751 1.83456 1.86160 1.87049 1.88003 1.89871 1.91385 1.92763 1.96135 1.98562 2.00280 2.01776 2.02920 2.04465 2.06361 2.07093 2.10024 2.12068 2.14675 2.16054 2.18223 2.19909 2.20060 2.21637 2.22035 2.24728 2.26434 2.30582 2.32396 2.35146 2.37500 2.38433 2.39992 2.52612 2.57615 2.61227 2.67078 2.69761 2.72246 2.72788 2.73752 2.74187 2.76722 2.77549 2.78624 2.79647 2.80524 2.82114 2.83124 2.83879 2.84080 2.86396 2.90322 2.92370 2.97449 3.00150 3.01018 3.02202 3.06392 3.12873 3.14730 3.16002 3.18521 3.19381 3.21670 3.22758 3.24764 3.27384 3.27452 3.28896 3.29700 3.30704 3.32252 3.33962 3.36062 3.37278 3.37455 3.38180 3.39319 3.40651 3.40785 3.42192 3.42922 3.44081 3.44792 3.46098 3.46440 3.47190 3.47421 3.48152 3.48825 3.49653 3.51225 3.51838 3.52045 3.52907 3.55404 3.55538 3.57093 3.57665 3.59384 3.61445 3.63256 3.64797 3.71825 3.77973 3.80036 3.81238 3.87836 3.90511 3.93018 3.94907 3.96707 3.98320 4.01103 4.02397 4.02657 4.04699 4.06699 4.06822 4.09185 4.11443 4.11916 4.13413 4.15138 4.17251 4.18599 4.19853 4.21147 4.23594 4.24075 4.27382 4.28353 4.30533 4.32621 4.32882 4.34634 4.35847 4.37061 4.38218 4.39281 4.41279 4.61898 4.62098 4.63104 4.64318 4.66081 4.67356 4.67602 4.70653 4.71476 4.72207 4.72771 4.74126 4.74947 4.75731 4.77040 4.78745 4.79718 4.81652 4.83422 4.84774 4.85557 4.87078 4.88776 4.89575 4.90081 4.91511 4.93572 4.94640 4.97418 4.98572 5.00245 5.02205 5.03100 5.04074 5.05265 5.06609 5.07109 5.08736 5.10146 5.10499 5.10829 5.12904 5.13137 5.14528 5.15613 5.17808 5.18289 5.19786 5.20761 5.22669 5.23372 5.24662 5.24951 5.25895 5.26754 5.27798 5.29143 5.30405 5.31486 5.32459 5.32814 5.33340 5.35706 5.36683 5.38141 5.38599 5.40499 5.41031 5.41906 5.42434 5.43436 5.43875 5.45632 5.45911 5.46395 5.47970 5.49729 5.50825 5.52175 5.53526 5.54817 5.55133 5.55921 5.56808 5.57773 5.58530 5.59018 5.59377 5.60239 5.61061 5.61835 5.64677 5.65507 5.68213 5.69329 5.71826 5.72564 5.74052 5.74527 5.75073 5.78517 5.79094 5.81820 5.84434 5.85750 5.86657 5.90777 5.93026 5.97147 6.10981 6.46510 6.49377 6.52349 6.56165 6.59821 6.63686 6.64990 6.65608 6.66308 6.68904 6.69475 6.70162 6.72836 6.75208 6.77175 6.79402 6.84720 6.86220 6.87318 6.92070 6.94065 6.95207 6.96251 6.97378 6.99104 6.99384 7.01365 7.01851 7.02413 7.04011 7.05542 7.06575 7.06714 7.08538 7.10157 7.11920 7.13286 7.15871 7.17011 7.25858 7.35138 7.38317 7.39200 7.45170 7.48090 7.66516 8.04520 8.09735 14.33583 14.36034 14.36471 14.37383 14.37461 14.37866 14.38475 14.39620 14.40362 14.40785 14.41229 14.41367 14.42084 14.42969 14.43592 14.44714 14.44767 14.45048 14.45908 14.46608 14.47481 14.47981 14.48330 14.48948 14.50611 14.51754 14.58091 14.64012 14.65716 14.66340 14.67078 14.67236 14.68025 14.68330 14.69661 14.82436 14.87679 14.97662 15.03748 15.04469 15.04873 15.05282 15.06376 15.06625 15.11108 16.04489 19.36059 19.36973 19.37586 19.37873 19.40100 19.41549 19.43579 19.45266 19.48247 19.50183 19.54005 19.56064 19.60015 19.63351 19.66755 49.99505 49.99932 50.00353 50.02787 50.03322 50.05059 50.06482 50.08908 50.17229 66.99022 67.06728 67.07559 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 1.075116 -0.282959 -0.443001 -0.472020 0.264039 0.362312 0.405166 0.489561 0.230201 0.354915 0.319586 0.339235 0.267241 0.333019 0.476135 0.261065 0.358430 0.353817 0.533181 0.595626 0.299402 0.314780 -0.933203 -0.683846 -0.597855 -0.723700 -0.621936 -0.721151 -0.711253 -0.794016 -0.647889 -0.00000 -0.2229 -0.9434 0.7951 1.2538 -61.7869 -90.3459 -83.4197 4.8509 1.9282 -0.2683 16.7306 -11.8284 -4.9022 4.8509 1.9282 -0.2683 -20.9141 -18.5036 -9.6533 3.9281 3.8035 48.9030 3.9681 -41.3176 -0.0044 -11.2523 -1207.5372 -1557.8957 -963.8293 154.9537 -68.4637 -9.2198 -15.4847 58.8803 8.8549 -477.6695 -392.5341 -371.0927 -14.5314 13.6821 -15.9664 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-066 LAMSABHI 15-Mar-2024 0 Single Point 9-agua-BF3/ CONF31 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0463705 RMSD=2.702e-09 Dipole=0.176406,-0.459875,-0.0265818 Quadrupole=12.2213742,-6.931276,-5.2900982,1.3760523,3.650798,3.1395362 PG=C01 [X(B1F3H18O9)] 0 0.3795266033 -1.0147042312 1.251062443 0 -0.030562562 -0.7110578256 -0.0726799392 0 -0.4699285184 -2.0167653505 1.772683102 0 1.7123721449 -1.5153832458 1.2014043312 0 0.3927897496 0.0565393772 2.9604697888 0 -1.1870276227 1.2023070197 1.4481679591 0 -0.0145271898 0.6828216127 -2.7565601006 0 -0.8471942428 2.5356566881 -0.0141947544 0 -2.422817878 -3.139075337 -0.5311912281 0 -2.2753926498 1.1744275196 0.3347965177 0 -1.8969154946 -2.3178936396 0.6634684083 0 -1.4878966243 0.8210477958 -2.2461096472 0 4.2559005288 -0.3536203356 -0.5427304621 0 2.8932140274 -0.8032316455 0.0558708855 0 -2.7154720549 -0.8084776938 -0.7678969847 0 -3.7545703635 0.1934209599 -1.3528982178 0 2.5318227353 1.3966857719 0.0818511683 0 1.4768075092 1.429006689 1.2116540834 0 0.7481133154 2.5709688686 -0.2960274283 0 -0.3377036328 2.2699478544 -1.5463328979 0 2.0873148284 -0.3648174333 -2.2445589359 0 0.7876725166 -0.9432068393 -1.7327961685 0 0.2993653469 0.220883064 2.0168625677 0 -1.7818099173 1.7771680061 0.9261364181 0 -2.6037406548 -2.3538220694 -0.0058129436 0 -0.7404448222 1.3333340557 -2.6108976857 0 3.3090651395 -0.1850774694 -0.5758748205 0 -2.8300110418 0.1184647768 -1.0946165585 0 1.9178974892 1.9953982161 0.5467732394 0 -0.1469114877 2.855986695 -0.7004425666 0 1.194537823 -0.5965448547 -2.541752573