Gaussian 16 GINC-CIBELES2-061 LAMSABHI Optimization 9Agua-BF3 CONF17 water EM64L-G16RevC.01 29-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 61 61 394 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(BF3H18O9)] C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 211.8008096 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0984,-1.6246,.176;1.4608,-1.9447,.2811;-.6497,-2.7956,.1136;-.2955,-.8616,1.2658;-.1375,-.835,-1.0763;-.3205,.2,-.957;.5746,-.9444,-1.8191;-3.4246,-.9359,-1.1195;2.9177,1.0713,-1.1236;.1691,2.1087,1.9725;1.6274,-.9722,-2.8697;2.129,-.1424,-2.6456;-.5777,1.5905,-.8331;-1.4637,1.6429,-.4044;2.2244,-1.6952,-2.6452;.0384,1.913,-.1353;2.8207,1.2704,-2.0845;2.0965,1.9037,-2.124;-3.6678,-.9551,-.1875;-3.0458,-1.5788,.2019;.9087,2.2964,1.3427;1.1007,3.2353,1.4317;-1.2534,1.7575,2.8596;-1.131,.8503,3.1583;-1.9011,1.6851,2.1316;-2.883,1.5135,.6022;-3.2168,.618,.3623;-3.592,2.1291,.3903;3.004,.6489,.5566;2.2856,1.1995,.9229;2.6383,-.2432,.5424; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212131/Gau-10166.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212131/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CONF1 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 9Agua-BF3 CONF17 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 5 5 6 7 8 9 9 10 10 11 11 12 13 13 14 16 17 19 19 21 21 23 23 25 26 26 29 29 2 3 4 5 6 7 13 11 19 17 29 21 23 12 15 17 14 16 26 21 18 20 27 22 30 24 25 26 27 28 30 31 1.4034 1.391 1.3875 1.4991 1.0579 1.0348 1.4195 1.4876 0.9633 0.986 1.7346 0.9894 1.7128 0.9952 0.9641 1.6701 0.9857 0.9851 1.7448 1.7575 0.9629 0.9631 1.7264 0.9625 1.8097 0.9629 0.9771 1.8255 0.9854 0.9625 0.9764 0.9643 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 12 8 8 20 10 10 10 16 16 22 10 10 24 14 14 14 25 25 27 9 9 30 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 21 21 21 23 23 23 26 26 26 26 26 26 29 29 29 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 12 18 18 20 27 27 16 22 30 22 30 30 24 25 25 25 27 28 27 28 28 30 31 31 109.4816 110.0097 109.5999 110.2096 108.7439 108.773 116.6394 115.8287 107.6649 100.4885 106.7278 105.1126 104.6513 105.6163 103.6909 101.3826 104.2845 103.359 103.9487 102.9419 107.0123 97.107 105.9802 126.97 112.9185 92.8369 117.4477 104.3801 100.3577 104.2155 92.2247 101.6844 115.1365 118.1353 121.3694 106.1431 100.9254 101.0797 104.3746 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 5 5 17 21 11 13 13 23 19 21 5 5 17 21 11 13 13 23 19 21 6 7 9 10 12 14 16 25 27 30 6 7 9 10 12 14 16 25 27 30 13 11 29 23 17 26 21 26 26 29 13 11 29 23 17 26 21 26 26 29 4 2 3 1 2 1 1 1 1 1 4 2 3 1 2 1 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 181.432 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 181.1048 176.3203 176.173 173.8074 169.7142 173.0926 173.3556 175.8894 179.3265 180.5827 185.3248 180.1795 187.4321 185.6252 173.5662 190.475 186.1349 175.1912 171.3221 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 6 6 6 14 14 14 6 6 6 16 16 16 12 12 18 18 8 8 8 20 20 20 16 16 22 22 30 30 10 10 16 16 22 22 10 10 10 24 24 24 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 21 21 21 21 21 21 26 26 26 26 26 26 29 29 29 29 26 26 26 26 26 26 23 23 23 23 23 23 29 29 29 29 29 29 26 26 26 26 26 26 6 7 6 7 6 7 12 15 12 15 14 16 14 16 9 18 9 18 10 22 30 10 22 30 25 27 28 25 27 28 30 31 30 31 14 25 28 14 25 28 24 25 24 25 24 25 9 31 9 31 9 31 14 27 28 14 27 28 -106.0122 22.3018 134.3396 -97.3465 14.2971 142.611 -96.8261 12.1698 34.1479 143.1437 -68.7164 40.6323 158.7753 -91.876 50.1275 -56.7167 -59.1169 -165.9611 -89.627 161.0471 37.7844 17.3347 -91.9911 144.7461 94.1081 -24.3667 -139.8616 -13.7386 -132.2134 112.2916 -106.0689 0.755 0.2899 107.1137 -35.6165 -132.5442 83.9813 72.6859 -24.2418 -167.7163 96.5354 -10.3915 -148.6833 104.3898 1.4471 -105.4798 137.2844 34.2304 37.8143 -65.2397 -78.3044 178.6416 7.2957 110.1221 -112.6706 -98.8398 3.9866 141.1939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1088.7738358421 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.44D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 34 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00184 0.00213 0.00232 0.00294 0.00360 0.00399 0.00512 0.00595 0.00654 0.00919 0.01114 0.01401 0.01520 0.01760 0.01809 0.02057 0.02208 0.02787 0.02923 0.03347 0.03506 0.03745 0.04060 0.04114 0.04249 0.04426 0.04785 0.04983 0.05299 0.05330 0.05372 0.05708 0.05819 0.06011 0.06130 0.06328 0.06524 0.06795 0.06935 0.07121 0.07409 0.07442 0.07694 0.08103 0.08353 0.08594 0.09026 0.09577 0.09968 0.10536 0.11073 0.12188 0.12332 0.12618 0.13299 0.13875 0.14536 0.16136 0.18298 0.22837 0.25275 0.26294 0.30602 0.36074 0.39176 0.40656 0.44191 0.45112 0.45968 0.46788 0.47575 0.49296 0.49642 0.50411 0.51161 0.51263 0.53667 0.54638 0.54649 0.54880 0.54915 0.54939 0.54994 0.55215 0.58682 0.91295 -1.19815564e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2.66496 2.66865 2.63626 2.82019 1.97261 1.93289 2.77858 2.91078 1.82491 1.86471 3.33376 1.86586 3.33208 1.87135 1.82568 3.28090 1.85990 1.85817 3.36742 3.39228 1.82525 1.83462 3.36165 1.82376 3.41986 1.82484 1.85483 3.42677 1.86238 1.82388 1.85207 1.83086 1.91506 1.92851 1.90636 1.91724 1.89212 1.90408 2.02497 2.02446 1.89880 1.74313 1.90924 1.84319 1.76616 1.85519 1.82127 1.72054 1.82614 1.83898 1.82953 1.90600 1.92693 1.66206 1.85780 2.12177 2.08437 1.58657 2.09882 1.81121 1.78107 1.82282 1.54368 1.88440 2.11382 1.99400 2.06353 1.85310 1.73877 1.81170 1.83580 3.15788 3.20327 3.07095 3.00943 3.01389 2.91514 2.98872 3.09292 3.10078 3.17801 3.19226 3.23103 3.12935 3.25190 3.28875 3.08785 3.31186 3.23696 3.14503 2.98089 -1.93075 0.33049 2.26632 -1.75562 0.17890 2.44014 -1.69565 0.22988 0.60436 2.52989 -1.12192 0.77651 2.81793 -1.56683 0.83425 -1.02665 -1.11464 -2.97554 -1.59642 2.75716 0.52611 0.20899 -1.72061 2.33152 1.70409 -0.28844 -2.43807 -0.17449 -2.16702 1.96653 -1.96154 -0.07574 -0.08259 1.80321 -1.33239 -3.00331 0.96348 0.66623 -1.00469 2.96210 1.81980 -0.05256 -2.34461 2.06621 0.23948 -1.63289 2.43474 0.58850 0.76546 -1.08077 -1.39096 3.04599 0.03563 1.92289 -2.12725 -1.82910 0.05817 2.29120 -0.00002 -0.00000 -0.00001 0.00003 0.00004 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 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 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00004 0.00000 0.00007 -0.00004 -0.00001 0.00010 0.00010 0.00000 0.00004 -0.00027 0.00004 -0.00032 0.00005 0.00001 -0.00032 0.00001 -0.00001 -0.00008 0.00006 0.00001 0.00001 -0.00006 0.00001 0.00023 0.00001 0.00001 -0.00012 0.00002 0.00001 0.00000 0.00001 0.00005 0.00003 -0.00006 0.00002 0.00000 -0.00005 0.00007 0.00008 -0.00011 -0.00025 0.00006 -0.00000 -0.00005 0.00009 -0.00001 -0.00012 0.00000 -0.00006 0.00000 0.00015 0.00019 0.00019 -0.00002 0.00017 0.00056 -0.00018 -0.00045 -0.00069 0.00005 0.00003 0.00017 0.00008 0.00053 -0.00022 -0.00049 -0.00002 0.00001 0.00017 0.00001 0.00005 -0.00002 -0.00008 -0.00004 0.00015 -0.00002 -0.00032 0.00005 -0.00002 0.00020 -0.00019 -0.00023 -0.00025 -0.00007 -0.00025 0.00004 0.00022 0.00028 0.00006 0.00003 -0.00027 -0.00028 -0.00030 -0.00031 -0.00029 -0.00031 -0.00024 -0.00032 -0.00011 -0.00019 0.00006 0.00008 0.00007 0.00009 0.00001 0.00002 -0.00001 0.00001 0.00014 -0.00008 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0.00001 -0.00008 -0.00000 -0.00007 0.00007 0.00013 0.00011 0.00031 0.00018 -0.00009 -0.00008 0.00004 0.00003 0.00016 0.00007 0.00020 0.00006 0.00019 -0.00009 -0.00003 0.00006 0.00013 0.00044 0.00035 0.00031 0.00022 -0.00004 -0.00004 -0.00001 -0.00001 -0.00008 -0.00007 -0.00013 -0.00018 -0.00016 -0.00023 0.00001 -0.00010 -0.00005 0.00019 0.00008 0.00013 -0.00013 -0.00014 -0.00007 -0.00008 0.00018 0.00032 0.00021 0.00001 0.00015 0.00004 -0.00000 0.00002 0.00011 0.00013 0.00009 0.00011 0.00013 -0.00001 0.00013 -0.00001 -0.00000 -0.00015 -0.00003 -0.00004 0.00003 0.00014 0.00013 0.00019 -0.00005 -0.00006 -0.00004 0.00016 0.00001 -0.00000 0.00006 0.00002 -0.00001 0.00001 -0.00018 0.00000 0.00012 0.00003 0.00000 -0.00016 0.00002 -0.00002 -0.00010 0.00019 0.00000 -0.00000 -0.00002 0.00001 0.00001 -0.00000 0.00003 -0.00047 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00005 -0.00002 0.00005 -0.00002 -0.00008 0.00010 0.00013 -0.00009 -0.00014 0.00002 0.00001 -0.00009 -0.00010 -0.00002 -0.00018 0.00002 0.00000 -0.00002 -0.00007 0.00018 0.00021 -0.00004 0.00012 0.00068 -0.00021 -0.00047 -0.00090 0.00011 0.00005 -0.00001 0.00012 0.00057 -0.00010 -0.00049 -0.00004 -0.00001 0.00031 -0.00003 0.00003 0.00001 -0.00002 -0.00015 0.00000 0.00017 -0.00015 0.00015 -0.00001 0.00012 -0.00019 -0.00030 -0.00018 0.00006 -0.00015 0.00035 0.00040 0.00019 -0.00002 0.00008 -0.00024 -0.00013 -0.00023 -0.00012 -0.00023 -0.00012 -0.00033 -0.00035 -0.00005 -0.00006 0.00050 0.00043 0.00038 0.00031 -0.00004 -0.00002 -0.00002 0.00000 0.00005 -0.00015 0.00017 -0.00015 -0.00035 -0.00003 -0.00024 -0.00016 -0.00059 -0.00014 -0.00007 -0.00050 -0.00002 0.00003 -0.00007 -0.00002 -0.00003 -0.00003 0.00074 0.00000 -0.00001 0.00077 -0.00001 0.00013 0.00082 0.00096 0.00016 0.00030 0.00005 -0.00030 -0.00009 -0.00043 -0.00063 -0.00097 0.00009 0.00021 -0.00040 0.00100 0.00111 0.00050 2.66491 2.66859 2.63622 2.82035 1.97263 1.93289 2.77864 2.91080 1.82490 1.86473 3.33358 1.86586 3.33220 1.87138 1.82569 3.28075 1.85992 1.85815 3.36732 3.39247 1.82526 1.83462 3.36164 1.82377 3.41987 1.82484 1.85486 3.42630 1.86238 1.82389 1.85207 1.83086 1.91508 1.92857 1.90634 1.91729 1.89210 1.90400 2.02507 2.02459 1.89871 1.74300 1.90927 1.84320 1.76607 1.85508 1.82125 1.72036 1.82616 1.83898 1.82950 1.90593 1.92711 1.66227 1.85776 2.12189 2.08505 1.58635 2.09835 1.81031 1.78117 1.82288 1.54368 1.88452 2.11439 1.99390 2.06304 1.85306 1.73876 1.81200 1.83577 3.15791 3.20328 3.07092 3.00928 3.01389 2.91530 2.98856 3.09307 3.10077 3.17813 3.19206 3.23072 3.12917 3.25196 3.28860 3.08821 3.31226 3.23714 3.14501 2.98097 -1.93099 0.33037 2.26609 -1.75574 0.17866 2.44002 -1.69599 0.22953 0.60431 2.52983 -1.12141 0.77694 2.81831 -1.56652 0.83421 -1.02667 -1.11466 -2.97554 -1.59637 2.75701 0.52628 0.20885 -1.72096 2.33149 1.70386 -0.28860 -2.43866 -0.17463 -2.16709 1.96604 -1.96157 -0.07571 -0.08266 1.80320 -1.33242 -3.00335 0.96422 0.66623 -1.00470 2.96287 1.81979 -0.05243 -2.34379 2.06717 0.23964 -1.63259 2.43478 0.58821 0.76537 -1.08121 -1.39159 3.04502 0.03572 1.92310 -2.12765 -1.82811 0.05927 2.29171 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000008 0.001161 0.000302 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.991027e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 5 5 6 7 8 9 9 10 10 11 11 12 13 13 14 16 17 19 19 21 21 23 23 25 26 26 29 29 2 3 4 5 6 7 13 11 19 17 29 21 23 12 15 17 14 16 26 21 18 20 27 22 30 24 25 26 27 28 30 31 1.4102 1.4122 1.395 1.4924 1.0439 1.0228 1.4704 1.5403 0.9657 0.9868 1.7642 0.9874 1.7633 0.9903 0.9661 1.7362 0.9842 0.9833 1.782 1.7951 0.9659 0.9708 1.7789 0.9651 1.8097 0.9657 0.9815 1.8134 0.9855 0.9652 0.9801 0.9688 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 12 8 8 20 10 10 10 16 16 22 10 10 24 14 14 14 25 25 27 9 9 30 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 21 21 21 23 23 23 26 26 26 26 26 26 29 29 29 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 12 18 18 20 27 27 16 22 30 22 30 30 24 25 25 25 27 28 27 28 28 30 31 31 109.7251 110.4956 109.2265 109.8497 108.4107 109.0957 116.0224 115.9929 108.7932 99.8742 109.3915 105.607 101.1936 106.2943 104.3509 98.5796 104.6299 105.3657 104.8242 109.2058 110.405 95.2289 106.444 121.5684 119.4253 90.9035 120.2536 103.7746 102.0476 104.4401 88.4466 107.968 121.1132 114.248 118.2317 106.1747 99.6244 103.8025 105.1834 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 5 5 17 21 11 13 13 23 19 21 5 5 17 21 11 13 13 23 19 6 7 9 10 12 14 16 25 27 30 6 7 9 10 12 14 16 25 27 13 11 29 23 17 26 21 26 26 29 13 11 29 23 17 26 21 26 26 4 2 3 1 2 1 1 1 1 1 4 2 3 1 2 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 180.9334 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 183.534 175.9525 172.4276 172.6832 167.0249 171.2408 177.2111 177.6616 182.0868 182.9029 185.1241 179.2986 186.32 188.4313 176.9209 189.7554 185.464 180.1971 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 6 6 6 14 14 14 6 6 6 16 16 16 12 12 18 18 8 8 8 20 20 20 16 16 22 22 30 30 10 10 16 16 22 22 10 10 10 24 24 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 21 21 21 23 23 23 23 23 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 21 21 21 21 21 21 26 26 26 26 26 26 29 29 29 29 26 26 26 26 26 26 23 23 23 23 23 23 29 29 29 29 29 29 26 26 26 26 26 6 7 6 7 6 7 12 15 12 15 14 16 14 16 9 18 9 18 10 22 30 10 22 30 25 27 28 25 27 28 30 31 30 31 14 25 28 14 25 28 24 25 24 25 24 25 9 31 9 31 9 31 14 27 28 14 27 -110.6239 18.9359 129.8503 -100.5899 10.25 139.8098 -97.1537 13.1709 34.6274 144.952 -64.2812 44.4908 161.4556 -89.7725 47.7989 -58.8228 -63.8642 -170.4858 -91.4682 157.9736 30.1437 11.9745 -98.5837 133.5863 97.6373 -16.5262 -139.6911 -9.9976 -124.1611 112.674 -112.3882 -4.3393 -4.7323 103.3166 -76.3403 -172.0771 55.2033 38.1721 -57.5646 169.7157 104.267 -3.0115 -134.3363 118.3852 13.7211 -93.5574 139.5001 33.7187 43.8577 -61.9237 -79.6962 174.5224 2.0412 110.1737 -121.8827 -104.7998 3.3326 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0339322635 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0984,-1.6246,.176;1.4609,-1.9447,.2811;-.6497,-2.7956,.1136;-.2955,-.8616,1.2658;-.1375,-.835,-1.0763;-.3205,.2,-.957;.5746,-.9444,-1.8191;-3.4246,-.9359,-1.1195;2.9177,1.0713,-1.1236;.1691,2.1087,1.9725;1.6274,-.9722,-2.8697;2.129,-.1424,-2.6456;-.5777,1.5905,-.8331;-1.4637,1.6429,-.4044;2.2244,-1.6952,-2.6452;.0384,1.913,-.1353;2.8207,1.2704,-2.0845;2.0965,1.9037,-2.124;-3.6678,-.9551,-.1875;-3.0458,-1.5788,.2019;.9087,2.2964,1.3427;1.1007,3.2353,1.4317;-1.2534,1.7575,2.8596;-1.131,.8503,3.1583;-1.9011,1.6851,2.1316;-2.883,1.5135,.6022;-3.2168,.618,.3623;-3.592,2.1291,.3903;3.004,.6489,.5566;2.2856,1.1995,.9229;2.6383,-.2432,.5424; 0.000000 1.403447 0.000000 1.390987 2.281803 0.000000 1.387507 2.286370 2.278922 0.000000 1.499116 2.372454 2.349965 2.347619 0.000000 2.188269 3.050574 3.198206 2.463465 1.057859 0.000000 2.160958 2.489340 2.943042 3.206340 1.034755 1.689411 0.000000 3.816344 5.181422 3.560782 3.935313 3.289004 3.309417 4.059993 0.000000 4.111592 3.632047 5.404656 4.446358 3.601435 3.357536 3.168074 6.652388 0.000000 4.143669 4.578115 5.308290 3.088325 4.249052 3.530514 4.884820 5.634233 4.268102 0.000000 3.469770 3.301641 4.172540 4.562030 2.519854 2.971005 1.487565 5.346726 2.981562 5.921572 0.000000 3.779036 3.501427 4.730088 4.657712 2.842348 2.994753 1.934476 5.813868 2.100395 5.498628 0.995175 0.000000 3.436902 4.230194 4.487691 3.240027 2.477104 1.419463 2.953905 3.817032 3.545689 2.949128 3.946856 3.689739 0.000000 3.667959 4.679082 4.542191 3.229075 2.889736 1.922026 3.584718 3.317670 4.476706 2.921035 4.740415 4.595398 0.985665 0.000000 3.533214 3.034517 4.133101 4.726595 2.963056 3.594239 1.991989 5.900520 3.232536 6.325853 0.964138 1.555713 4.683090 5.455865 0.000000 3.551771 4.132587 4.765111 3.126156 2.909962 1.933444 3.359625 4.591003 3.158425 2.120863 4.280902 3.859617 0.985128 1.549728 4.908878 0.000000 4.571794 4.216825 5.779939 5.047810 3.768261 3.504881 3.165508 6.693528 0.986038 4.918586 2.658915 1.670136 3.635618 4.617119 3.076447 3.457385 0.000000 4.661619 4.582372 5.884870 4.985862 3.686251 3.179008 3.243510 6.289275 1.538819 4.531828 3.007816 2.111790 2.985918 3.962307 3.638671 2.861915 0.962893 0.000000 3.842515 5.244229 3.547805 3.673351 3.642494 3.623649 4.545362 0.963345 6.953546 5.364183 5.935773 6.348633 4.055333 3.413939 6.426986 4.686656 7.117041 6.719349 0.000000 3.144653 4.522148 2.688778 3.034866 3.262725 3.454607 4.194538 1.517514 6.659069 5.202686 5.625034 6.078591 4.148131 3.640055 5.991190 4.671009 6.910932 6.631747 0.963082 0.000000 4.170387 4.406645 5.465148 3.380667 4.092887 3.345791 4.539922 5.940361 3.408731 0.989396 5.379990 4.831459 2.727942 3.017890 5.793682 1.757519 4.056317 3.685444 5.818811 5.653013 0.000000 5.118668 5.318483 6.416689 4.331491 4.938746 4.115721 5.321144 6.662350 3.809757 1.558740 6.040127 5.393609 3.263751 3.533200 6.495690 2.309286 4.379850 3.925270 6.551417 6.471630 0.962506 0.000000 4.524114 5.265112 5.351178 3.212010 4.843292 4.226364 5.703627 5.272705 5.808151 1.712834 6.969537 6.734731 3.757687 3.272746 7.370086 3.265302 6.424881 6.006546 4.740512 4.626723 2.695579 3.124861 0.000000 4.065855 4.775785 4.774355 2.685183 4.664707 4.244473 5.559181 5.172085 5.897112 2.163351 6.875107 6.730391 4.096973 3.664920 7.170699 3.653030 6.578704 6.279224 4.570486 4.278680 3.090028 3.694619 0.962863 0.000000 4.333166 5.282206 5.070934 3.132540 4.444273 3.773948 5.352618 4.445215 5.847518 2.119051 6.672600 6.511676 3.247978 2.573732 7.159814 2.992009 6.343665 5.842740 3.933211 3.960649 2.981774 3.450209 0.977117 1.530993 0.000000 4.349540 5.561581 4.878004 3.574460 3.983828 3.274523 4.884543 3.042575 6.068103 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1.813370 0.000000 3.680738 5.055096 3.783000 3.122479 3.533707 3.164053 4.509160 2.286339 6.240011 4.107951 5.981712 6.170611 3.149629 2.286956 6.570637 3.629688 6.548102 6.077737 1.778910 2.304632 4.654517 5.379453 3.329836 3.468165 2.393216 0.985530 0.000000 5.020343 6.329981 5.304775 4.310529 4.669670 4.022104 5.566781 3.485623 6.825138 4.202002 6.927662 6.968184 3.404859 2.425763 7.630352 3.811883 7.061755 6.419202 3.192270 3.844054 4.783542 5.277831 3.371253 3.876365 2.423971 0.965154 1.559721 0.000000 3.535626 2.950009 4.907089 3.467397 3.667718 3.525712 3.603473 7.148054 1.764150 3.437293 3.986105 3.403184 3.900611 4.567481 4.058498 3.283456 2.749296 3.136479 6.608398 6.010943 2.781360 3.358930 4.847227 4.706674 5.081183 5.794173 5.976594 6.686368 0.000000 3.533418 3.311800 4.928245 3.130193 3.625435 3.250957 3.785719 6.805478 2.156598 2.474035 4.421015 3.845490 3.332268 3.908381 4.660813 2.569039 3.071399 3.161489 6.222572 5.741540 1.809712 2.442617 3.970837 3.939250 4.242989 5.081003 5.378064 5.941661 0.980076 0.000000 2.709514 1.987601 4.029401 2.839203 3.066733 3.166614 3.042579 6.522860 2.206002 3.673612 3.593594 3.237156 3.879414 4.464193 3.568632 3.435338 3.104571 3.525076 5.979702 5.297929 3.214478 3.963140 4.813319 4.531665 4.956489 5.550325 5.577264 6.485914 0.968850 1.548098 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0288,-1.3446,-.8269;-1.1186,-1.4227,-1.643;.7728,-2.5401,-.9349;.8207,-.2585,-1.2002;-.3903,-1.1772,.5956;-.1906,-.2472,1.0255;-1.3546,-1.4403,.8127;3.1324,-2.4465,1.4433;-3.0719,1.0893,.2001;.7095,2.7865,-.6255;-2.8138,-1.7036,1.23;-3.1687,-.7797,1.1986;.1382,1.0288,1.6778;1.122,1.0041,1.6609;-3.2683,-2.1808,.5235;-.0988,1.7356,1.0366;-3.4782,.9249,1.0842;-2.8715,1.3379,1.7121;3.1439,-1.9168,.6359;2.3723,-2.2186,.1298;-.2377,2.8593,-.3564;-.4046,3.796,-.1952;2.4054,2.4108,-.9286;2.3774,1.8225,-1.6939;2.6226,1.8213,-.1745;2.8439,.7553,1.2757;2.9729,-.198,1.0614;3.5349,.9843,1.9094;-2.2857,1.2727,-1.3685;-1.5174,1.8205,-1.1036;-1.9206,.3935,-1.5482; 0.5289187 0.4103968 0.3175992 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.35D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 1.90297207e+00 1.26426555e+00 2.15495242e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 -0.000779968 0.003903361 -0.006475717 0.008536954 -0.000247010 -0.000385181 -0.005107992 -0.008164418 -0.001095819 -0.003395190 0.006298494 0.006795104 0.000497277 0.000164128 -0.000977982 0.000729011 -0.003479887 0.000799431 -0.002942834 -0.000459061 0.003907941 0.000377000 0.000024246 -0.003536964 0.000684729 -0.000202518 0.001695161 0.000023215 0.000340836 0.000089392 0.000745176 0.000221765 -0.002711771 0.000244234 -0.000362750 -0.000195419 0.000076690 0.002862275 -0.001415954 -0.000447010 0.000121795 0.000759058 0.001413155 -0.002248086 -0.000292018 0.000473651 0.000232364 0.000347018 0.001913869 0.000223175 -0.001607224 -0.002180108 0.002725011 -0.000683454 -0.002354786 0.000787452 0.000964511 0.002806072 -0.002813845 0.002229101 0.001612958 -0.001438883 -0.000799214 0.000972370 0.002722015 0.000366969 0.000107191 0.002077624 0.001678693 0.000707729 -0.002993937 0.001373829 -0.002142993 -0.000324458 -0.002801851 0.002008673 0.000940152 0.001285687 -0.000672823 -0.000788045 -0.000215273 -0.002182442 0.001813685 -0.000147199 0.002970430 0.000872241 -0.000372352 -0.002612464 0.002089531 0.001370633 -0.002081774 -0.004897250 0.000050866 0.008536954 0.002458787 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1013.03893685536 -1013.03893782645 -0.000000971094 -1013.03893782607 0.000000000383 -1013.03893783853 -0.000000012466 -1013.03893783870 -0.000000000168 -1013.03893783871 -0.000000000012 -1013.03893784 6 1.009726789847e+03 -4.588867641975e+03 1.472033878732e+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) PT31170.400S Fri Sep 30 00:15:18 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.059783 -0.438519 -0.414767 -0.475137 -1.023715 0.596261 0.600297 0.296923 0.395156 0.439854 -0.757572 0.441703 -0.800965 0.432536 0.323190 0.416693 -0.687001 0.299848 -0.564037 0.296166 -0.804250 0.336893 -0.648822 0.293441 0.389050 -0.794199 0.437184 0.343324 -0.661987 0.382023 0.290649 -0.00000 -24.65448 -24.65313 -24.64904 -19.16115 -19.13508 -19.13472 -19.13303 -19.13148 -19.12897 -19.12600 -19.12474 -19.12189 -6.87130 -1.21009 -1.16658 -1.16438 -1.06274 -1.03163 -1.02610 -1.02502 -1.01650 -1.01483 -1.01150 -1.00483 -1.00008 -0.59521 -0.58035 -0.54622 -0.54503 -0.54121 -0.54040 -0.53757 -0.53421 -0.53093 -0.53030 -0.52938 -0.51398 -0.49989 -0.44502 -0.43691 -0.43216 -0.42721 -0.42606 -0.41451 -0.40772 -0.40540 -0.40069 -0.39839 -0.39200 -0.38595 -0.37785 -0.37568 -0.36589 -0.33873 -0.33482 -0.33264 -0.33167 -0.32870 -0.32484 -0.32431 -0.31923 -0.00602 0.01662 0.02208 0.02917 0.05842 0.06443 0.07010 0.07165 0.09004 0.10479 0.11172 0.11829 0.12450 0.13491 0.13570 0.13862 0.14343 0.15227 0.15537 0.16093 0.16367 0.17182 0.17419 0.17635 0.18375 0.18825 0.19398 0.20098 0.20241 0.20739 0.21375 0.21932 0.22716 0.22951 0.23225 0.23832 0.24066 0.24612 0.25545 0.25893 0.26262 0.27066 0.27143 0.27720 0.27855 0.28345 0.28860 0.29008 0.29455 0.29963 0.30158 0.30878 0.31045 0.31868 0.33169 0.33582 0.34231 0.35664 0.36622 0.37857 0.39198 0.39414 0.41746 0.42569 0.44536 0.44596 0.44989 0.46590 0.47428 0.48044 0.49764 0.50183 0.51673 0.52676 0.53249 0.53637 0.54366 0.55562 0.55961 0.57043 0.57807 0.58252 0.58627 0.59969 0.61800 0.62078 0.62831 0.63911 0.64308 0.64959 0.66421 0.68694 0.70037 0.70167 0.73658 0.79647 0.91667 0.93211 0.95546 0.96095 0.97012 0.97758 0.98066 0.98480 0.99878 1.00438 1.00945 1.01136 1.03113 1.04944 1.05305 1.06127 1.07197 1.07480 1.08655 1.09318 1.09571 1.10270 1.11230 1.11330 1.11987 1.13360 1.13873 1.18388 1.19107 1.23399 1.23768 1.25175 1.26574 1.26951 1.27426 1.29556 1.30866 1.32050 1.32515 1.33673 1.34022 1.34586 1.36063 1.36582 1.37606 1.38295 1.38544 1.39856 1.40477 1.40622 1.42481 1.43023 1.44196 1.44511 1.44862 1.46302 1.46948 1.48967 1.50498 1.52987 1.53994 1.54526 1.55561 1.57483 1.59369 1.60459 1.61357 1.62038 1.63509 1.63808 1.64208 1.66597 1.68880 1.71283 1.71883 1.72909 1.74500 1.75040 1.76034 1.77416 1.78800 1.81924 1.84211 1.87503 1.89972 1.97749 2.01858 2.02438 2.03553 2.05027 2.05203 2.05835 2.08038 2.12637 2.16972 2.21014 2.21560 2.22405 2.25106 2.29210 2.31307 2.31817 2.32480 2.33994 2.35496 2.38686 2.39589 2.41882 2.45837 2.47925 2.57054 2.58233 2.59967 2.64620 2.65257 2.65672 2.70996 2.71312 2.72552 2.74177 2.75063 2.76967 2.78380 2.79307 2.82423 2.85629 2.90957 2.93648 3.07208 3.08055 3.08601 3.09553 3.10647 3.11235 3.11918 3.13118 3.13972 3.14361 3.15015 3.15445 3.16183 3.17411 3.18481 3.19709 3.22490 3.27715 3.30376 3.30559 3.31053 3.31429 3.33403 3.34709 3.35221 3.35844 3.49543 3.59519 3.67158 3.68888 3.70399 3.71923 3.72605 3.73122 3.74484 3.77219 3.79451 3.80805 3.82240 3.83222 3.83912 3.85781 3.87932 3.88288 3.90193 3.90607 3.91340 3.92173 3.93917 3.94447 3.95812 3.96560 3.96618 3.98036 4.09397 4.23881 4.24864 4.36974 4.64939 4.66924 4.98674 5.00264 5.01580 5.01797 5.03127 5.03644 5.04251 5.08780 5.13665 5.37633 5.38443 5.39411 5.40130 5.42823 5.45390 5.47235 5.49253 5.57870 5.63130 5.64492 5.65686 5.67044 5.67273 5.68210 5.69128 5.73441 5.79776 6.32725 6.34758 6.40416 6.41906 6.43072 6.45127 6.49175 6.63129 6.63948 14.56809 49.87991 49.88413 49.89752 49.90463 49.91627 49.92001 49.94306 49.96049 49.98806 66.82709 66.85179 66.86818 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.997766 -0.410665 -0.382398 -0.453560 -0.951979 0.558567 0.595641 0.305402 0.383678 0.425511 -0.747760 0.425951 -0.764835 0.410624 0.323453 0.398858 -0.686372 0.303789 -0.628455 0.315452 -0.795152 0.348281 -0.658023 0.291571 0.395526 -0.764168 0.408375 0.351811 -0.667795 0.381253 0.289655 -0.00000 1.57397977e+00 9.97012235e-01 2.16810211e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0007 2.5342 5.5108 7.2661 -88.1201 -76.6136 -86.1839 3.6025 11.9046 -1.0412 -4.4809 7.0256 -2.5447 3.6025 11.9046 -1.0412 76.4149 38.4831 6.8897 -15.1321 -42.0899 37.8487 52.7736 5.1269 28.8149 -19.4017 -2380.1666 -1274.5725 -709.8662 174.7239 231.7025 -92.3658 -4.7374 30.7669 4.9044 -637.4436 -428.6749 -381.8521 42.4242 70.1437 -18.2806 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1013.0389378 4.119E-9 1.484E-5 2.298722,3.38708,-5.685802,-4.2905795,5.6847556,5.6410663 C01 [X(B1F3H18O9)] -1.9958995 1.9463581 -0.6326041 0.000018717 -0.000012629 0.000049453 -0.000017879 0.000005200 0.000004036 0.000019369 -0.000005761 0.000000636 0.000004854 -0.000002052 -0.000012316 -0.000006126 -0.000018157 -0.000020488 0.000001220 0.000039693 0.000017031 0.000015762 -0.000013612 -0.000017439 0.000011881 -0.000001035 0.000017890 -0.000002196 0.000006442 -0.000023897 0.000040802 0.000009090 -0.000017793 -0.000003817 0.000012556 0.000017262 -0.000001632 -0.000010475 -0.000015755 -0.000010414 0.000010570 -0.000022757 -0.000007741 -0.000009934 0.000017961 -0.000007699 0.000000517 0.000004769 0.000001311 -0.000027398 -0.000006048 -0.000012789 0.000012077 0.000010894 -0.000000065 -0.000001703 -0.000008445 0.000009334 -0.000020270 0.000008162 -0.000006201 0.000002080 0.000009036 -0.000029095 0.000007881 -0.000011040 0.000010293 -0.000003710 0.000005331 -0.000036142 -0.000002748 0.000016651 0.000022941 0.000010720 -0.000007606 -0.000015197 0.000004195 -0.000019716 0.000012571 -0.000017791 -0.000008480 -0.000007782 0.000005840 0.000005563 -0.000004043 -0.000010728 0.000017096 0.000000053 0.000009090 -0.000014862 -0.000002320 0.000010398 -0.000006711 0.000002029 0.000011654 0.000011583 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.029,-1.5114,.118;1.2892,-1.9985,.2353;-.9319,-2.5943,.0383;-.351,-.7056,1.2103;-.1461,-.7069,-1.1335;-.2725,.3215,-1.0067;.5785,-.8655,-1.8378;-3.9201,-1.3224,-.7898;2.9322,1.0258,-1.0596;.2343,2.2468,1.9557;1.6727,-.9449,-2.9189;2.2158,-.1554,-2.6691;-.5185,1.7635,-.8587;-1.4017,1.7631,-.4244;2.2356,-1.7116,-2.7499;.0969,2.078,-.1593;2.9287,1.2847,-2.0117;2.2437,1.9625,-2.0777;-3.5065,-1.2347,.0784;-2.6934,-1.7621,.0206;1.0013,2.4094,1.3556;1.3064,3.3064,1.5391;-1.2624,1.8234,2.7863;-1.0862,.9437,3.1434;-1.8752,1.6649,2.0362;-2.8618,1.4138,.5356;-3.1167,.4761,.3709;-3.667,1.9345,.4261;2.855,.4729,.6139;2.1916,1.1035,.9644;2.392,-.3762,.5557; Gaussian 16 GINC-CIBELES2-061 LAMSABHI Optimization 9Agua-BF3 CONF17 water EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.029,-1.5114,.118;1.2893,-1.9985,.2353;-.9319,-2.5943,.0383;-.351,-.7056,1.2103;-.1461,-.7069,-1.1335;-.2725,.3215,-1.0067;.5785,-.8655,-1.8378;-3.9201,-1.3224,-.7898;2.9322,1.0258,-1.0596;.2343,2.2468,1.9557;1.6727,-.9449,-2.9189;2.2158,-.1554,-2.6691;-.5185,1.7635,-.8587;-1.4017,1.7631,-.4244;2.2356,-1.7116,-2.7499;.0969,2.078,-.1593;2.9287,1.2847,-2.0117;2.2437,1.9625,-2.0777;-3.5065,-1.2347,.0784;-2.6934,-1.7621,.0206;1.0013,2.4094,1.3556;1.3064,3.3064,1.5391;-1.2624,1.8234,2.7863;-1.0862,.9437,3.1434;-1.8752,1.6649,2.0362;-2.8618,1.4138,.5356;-3.1167,.4761,.3709;-3.667,1.9345,.4261;2.855,.4729,.6139;2.1916,1.1035,.9644;2.392,-.3761,.5557; Optimization 9Agua-BF3 CONF17 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CONF17/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 5 5 6 7 8 9 9 10 10 11 11 12 13 13 14 16 17 19 19 21 21 23 23 25 26 26 29 29 2 3 4 5 6 7 13 11 19 17 29 21 23 12 15 17 14 16 26 21 18 20 27 22 30 24 25 26 27 28 30 31 1.4102 1.4122 1.395 1.4924 1.0439 1.0228 1.4704 1.5403 0.9657 0.9868 1.7642 0.9874 1.7633 0.9903 0.9661 1.7362 0.9842 0.9833 1.782 1.7951 0.9659 0.9708 1.7789 0.9651 1.8097 0.9657 0.9815 1.8134 0.9855 0.9652 0.9801 0.9688 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 12 8 8 20 10 10 10 16 16 22 10 10 24 14 14 14 25 25 27 9 9 30 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 21 21 21 23 23 23 26 26 26 26 26 26 29 29 29 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 12 18 18 20 27 27 16 22 30 22 30 30 24 25 25 25 27 28 27 28 28 30 31 31 109.7251 110.4956 109.2265 109.8497 108.4107 109.0957 116.0224 115.9929 108.7932 99.8742 109.3915 105.607 101.1936 106.2943 104.3509 98.5796 104.6299 105.3657 104.8242 109.2058 110.405 95.2289 106.444 121.5684 119.4253 90.9035 120.2536 103.7746 102.0476 104.4401 88.4466 107.968 121.1132 114.248 118.2317 106.1747 99.6244 103.8025 105.1834 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 5 5 17 21 11 13 13 23 19 21 5 5 17 21 11 13 13 23 19 21 6 7 9 10 12 14 16 25 27 30 6 7 9 10 12 14 16 25 27 30 13 11 29 23 17 26 21 26 26 29 13 11 29 23 17 26 21 26 26 29 4 2 3 1 2 1 1 1 1 1 4 2 3 1 2 1 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 180.9334 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 183.534 175.9525 172.4276 172.6832 167.0249 171.2408 177.2111 177.6616 182.0868 182.9029 185.1241 179.2986 186.32 188.4313 176.9209 189.7554 185.464 180.1971 170.7923 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 6 6 6 14 14 14 6 6 6 16 16 16 12 12 18 18 8 8 8 20 20 20 16 16 22 22 30 30 10 10 16 16 22 22 10 10 10 24 24 24 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 21 21 21 21 21 21 26 26 26 26 26 26 29 29 29 29 26 26 26 26 26 26 23 23 23 23 23 23 29 29 29 29 29 29 26 26 26 26 26 26 6 7 6 7 6 7 12 15 12 15 14 16 14 16 9 18 9 18 10 22 30 10 22 30 25 27 28 25 27 28 30 31 30 31 14 25 28 14 25 28 24 25 24 25 24 25 9 31 9 31 9 31 14 27 28 14 27 28 -110.6239 18.9359 129.8503 -100.5899 10.25 139.8098 -97.1537 13.1709 34.6274 144.952 -64.2812 44.4908 161.4556 -89.7725 47.7989 -58.8228 -63.8642 -170.4858 -91.4682 157.9736 30.1437 11.9745 -98.5837 133.5863 97.6373 -16.5262 -139.6911 -9.9976 -124.1611 112.674 -112.3882 -4.3393 -4.7323 103.3166 -76.3403 -172.0771 55.2033 38.1721 -57.5646 169.7157 104.267 -3.0115 -134.3363 118.3852 13.7211 -93.5574 139.5001 33.7187 43.8577 -61.9237 -79.6962 174.5224 2.0412 110.1737 -121.8827 -104.7998 3.3326 131.2762 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00069 0.00076 0.00097 0.00109 0.00153 0.00209 0.00257 0.00307 0.00352 0.00400 0.00478 0.00518 0.00552 0.00640 0.00684 0.00727 0.00810 0.00877 0.00923 0.00939 0.00997 0.01021 0.01097 0.01167 0.01210 0.01275 0.01312 0.01341 0.01420 0.01473 0.01521 0.01578 0.01644 0.01776 0.01843 0.01948 0.02012 0.02157 0.02176 0.02334 0.02417 0.02639 0.02721 0.03314 0.03467 0.03876 0.04510 0.04618 0.04868 0.05433 0.05603 0.06177 0.06543 0.06750 0.07299 0.07363 0.09109 0.09697 0.10052 0.13828 0.14489 0.19075 0.19907 0.24853 0.28794 0.29474 0.33632 0.35318 0.37795 0.39746 0.40412 0.42027 0.44119 0.44289 0.44856 0.46051 0.46675 0.46953 0.49850 0.50649 0.52373 0.52412 0.52491 0.52539 0.52713 0.52749 0.68285 Angle between quadratic step and forces= 69.65 degrees. 1 2 3 0.00122015 0.00000421 0.00000000 0.00000398 0.00000144 0.00000144 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2.66496 2.66865 2.63626 2.82019 1.97261 1.93289 2.77858 2.91078 1.82491 1.86471 3.33376 1.86586 3.33208 1.87135 1.82568 3.28090 1.85990 1.85817 3.36742 3.39228 1.82525 1.83462 3.36165 1.82376 3.41986 1.82484 1.85483 3.42677 1.86238 1.82388 1.85207 1.83086 1.91506 1.92851 1.90636 1.91724 1.89212 1.90408 2.02497 2.02446 1.89880 1.74313 1.90924 1.84319 1.76616 1.85519 1.82127 1.72054 1.82614 1.83898 1.82953 1.90600 1.92693 1.66206 1.85780 2.12177 2.08437 1.58657 2.09882 1.81121 1.78107 1.82282 1.54368 1.88440 2.11382 1.99400 2.06353 1.85310 1.73877 1.81170 1.83580 3.15788 3.20327 3.07095 3.00943 3.01389 2.91514 2.98872 3.09292 3.10078 3.17801 3.19226 3.23103 3.12935 3.25190 3.28875 3.08785 3.31186 3.23696 3.14503 2.98089 -1.93075 0.33049 2.26632 -1.75562 0.17890 2.44014 -1.69565 0.22988 0.60436 2.52989 -1.12192 0.77651 2.81793 -1.56683 0.83425 -1.02665 -1.11464 -2.97554 -1.59642 2.75716 0.52611 0.20899 -1.72061 2.33152 1.70409 -0.28844 -2.43807 -0.17449 -2.16702 1.96653 -1.96154 -0.07574 -0.08259 1.80321 -1.33239 -3.00331 0.96348 0.66623 -1.00469 2.96210 1.81980 -0.05256 -2.34461 2.06621 0.23948 -1.63289 2.43474 0.58850 0.76546 -1.08077 -1.39096 3.04599 0.03563 1.92289 -2.12725 -1.82910 0.05817 2.29120 -0.00002 -0.00000 -0.00001 0.00003 0.00004 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 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 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00001 -0.00006 0.00013 0.00004 0.00017 0.00020 -0.00076 -0.00001 -0.00003 -0.00011 -0.00018 0.00213 -0.00005 -0.00000 0.00036 0.00002 -0.00013 -0.00040 0.00090 -0.00002 -0.00002 -0.00033 -0.00000 -0.00104 -0.00001 0.00010 -0.00138 0.00000 0.00000 0.00008 -0.00001 -0.00008 0.00005 0.00006 0.00006 -0.00004 -0.00005 0.00009 0.00013 0.00004 0.00053 -0.00037 0.00005 -0.00004 -0.00040 0.00003 -0.00064 0.00006 0.00030 -0.00004 -0.00151 -0.00022 0.00055 -0.00002 -0.00008 0.00615 -0.00020 -0.00390 -0.00233 -0.00024 -0.00002 -0.00001 0.00079 0.00189 -0.00021 -0.00227 0.00004 0.00022 0.00106 -0.00008 0.00021 0.00005 0.00030 -0.00031 -0.00054 0.00026 -0.00067 0.00030 -0.00035 0.00058 0.00027 -0.00015 -0.00013 0.00067 0.00025 0.00074 0.00070 -0.00046 -0.00047 0.00005 -0.00013 0.00016 -0.00005 0.00024 -0.00007 0.00022 -0.00074 -0.00053 -0.00038 -0.00017 0.00121 0.00114 0.00076 0.00069 -0.00018 -0.00007 0.00014 0.00025 -0.00004 -0.00192 -0.00012 -0.00034 -0.00223 -0.00043 -0.00045 -0.00033 -0.00249 -0.00009 0.00003 -0.00213 0.00006 0.00034 0.00026 0.00053 0.00093 0.00076 0.00375 -0.00020 -0.00037 0.00262 -0.00027 0.00042 0.00664 0.00734 -0.00008 0.00061 0.00040 -0.00086 -0.00021 -0.00147 -0.00620 -0.00747 -0.00026 0.00068 -0.00191 0.00224 0.00318 0.00059 -0.00009 0.00001 -0.00006 0.00013 0.00004 0.00017 0.00020 -0.00076 -0.00001 -0.00003 -0.00011 -0.00018 0.00213 -0.00005 -0.00000 0.00036 0.00002 -0.00013 -0.00040 0.00090 -0.00002 -0.00002 -0.00033 -0.00000 -0.00104 -0.00001 0.00010 -0.00138 0.00000 0.00000 0.00008 -0.00001 -0.00008 0.00005 0.00006 0.00006 -0.00004 -0.00005 0.00009 0.00013 0.00004 0.00053 -0.00037 0.00005 -0.00004 -0.00040 0.00003 -0.00064 0.00006 0.00030 -0.00004 -0.00151 -0.00022 0.00055 -0.00004 -0.00009 0.00615 -0.00019 -0.00391 -0.00233 -0.00024 -0.00002 -0.00001 0.00079 0.00189 -0.00021 -0.00226 0.00003 0.00022 0.00106 -0.00008 0.00021 0.00005 0.00030 -0.00031 -0.00054 0.00026 -0.00067 0.00030 -0.00035 0.00058 0.00027 -0.00015 -0.00013 0.00067 0.00025 0.00074 0.00070 -0.00046 -0.00047 0.00005 -0.00013 0.00016 -0.00005 0.00024 -0.00007 0.00022 -0.00074 -0.00053 -0.00038 -0.00017 0.00121 0.00114 0.00076 0.00069 -0.00018 -0.00007 0.00014 0.00025 -0.00004 -0.00192 -0.00012 -0.00034 -0.00223 -0.00043 -0.00045 -0.00033 -0.00249 -0.00009 0.00003 -0.00213 0.00006 0.00034 0.00026 0.00053 0.00093 0.00076 0.00375 -0.00020 -0.00037 0.00262 -0.00027 0.00042 0.00664 0.00734 -0.00008 0.00061 0.00040 -0.00087 -0.00021 -0.00147 -0.00620 -0.00746 -0.00026 0.00068 -0.00191 0.00224 0.00318 0.00059 2.66487 2.66865 2.63620 2.82032 1.97265 1.93307 2.77878 2.91002 1.82489 1.86469 3.33365 1.86568 3.33421 1.87130 1.82568 3.28127 1.85992 1.85804 3.36702 3.39318 1.82523 1.83460 3.36133 1.82376 3.41882 1.82483 1.85493 3.42539 1.86239 1.82388 1.85215 1.83085 1.91499 1.92856 1.90643 1.91730 1.89208 1.90403 2.02506 2.02459 1.89884 1.74366 1.90887 1.84324 1.76612 1.85478 1.82130 1.71990 1.82620 1.83928 1.82948 1.90449 1.92671 1.66260 1.85776 2.12168 2.09052 1.58637 2.09491 1.80888 1.78082 1.82281 1.54368 1.88519 2.11572 1.99379 2.06127 1.85313 1.73899 1.81275 1.83571 3.15809 3.20332 3.07125 3.00912 3.01335 2.91540 2.98805 3.09322 3.10043 3.17859 3.19252 3.23087 3.12922 3.25257 3.28899 3.08859 3.31255 3.23649 3.14456 2.98094 -1.93088 0.33066 2.26626 -1.75538 0.17883 2.44037 -1.69639 0.22935 0.60398 2.52972 -1.12070 0.77765 2.81869 -1.56614 0.83406 -1.02672 -1.11450 -2.97529 -1.59646 2.75524 0.52599 0.20865 -1.72284 2.33109 1.70364 -0.28877 -2.44056 -0.17458 -2.16699 1.96440 -1.96148 -0.07539 -0.08234 1.80375 -1.33146 -3.00255 0.96723 0.66603 -1.00506 2.96472 1.81953 -0.05214 -2.33797 2.07355 0.23939 -1.63227 2.43513 0.58764 0.76525 -1.08224 -1.39716 3.03853 0.03537 1.92357 -2.12916 -1.82686 0.06135 2.29180 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000008 0.007440 0.001220 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.315011e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1094.0901722761 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) -0.0342973078 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.410237 0.000000 1.412187 2.308105 0.000000 1.395049 2.304909 2.297460 0.000000 1.492382 2.366873 2.356417 2.352780 0.000000 2.164201 3.060054 3.166789 2.444673 1.043861 0.000000 2.147416 2.467119 2.964716 3.190713 1.022843 1.680411 0.000000 4.000034 5.352091 3.351500 4.137541 3.839200 4.006736 4.641501 0.000000 4.073441 3.677282 5.407581 4.350831 3.533286 3.281644 3.118194 7.248486 0.000000 4.191639 4.700473 5.335901 3.100692 4.290909 3.569226 4.918868 6.126559 4.226269 0.000000 3.527030 3.347618 4.271992 4.604744 2.559808 3.007338 1.540318 5.996233 2.987859 6.001463 0.000000 3.827019 3.562475 4.815234 4.684173 2.870735 3.030304 1.968851 6.522476 2.121128 5.575454 0.990276 0.000000 3.452360 4.314809 4.468352 3.225779 2.513431 1.470361 3.012287 4.593284 3.534406 2.953137 4.047393 3.799523 0.000000 3.591773 4.671810 4.407001 3.141767 2.860132 1.921587 3.581683 3.999502 4.441825 2.928290 4.796664 4.669684 0.984215 0.000000 3.659751 3.144786 4.311214 4.835962 3.048779 3.669201 2.072227 6.471941 3.291854 6.466614 0.966110 1.558461 4.820655 5.541854 0.000000 3.602316 4.265579 4.788326 3.134489 2.960430 1.984979 3.422547 5.300621 3.155392 2.126125 4.385971 3.972051 0.983300 1.554125 5.064293 0.000000 4.593705 4.303083 5.844117 5.009945 3.767298 3.490788 3.190228 7.429371 0.986764 4.891410 2.715079 1.736180 3.666308 4.636889 3.162838 3.475596 0.000000 4.696187 4.685114 5.943575 4.966120 3.705199 3.189227 3.290628 7.102168 1.545344 4.515196 3.079995 2.199081 3.025756 4.007748 3.735118 2.881374 0.965882 0.000000 3.488688 4.858682 2.911753 3.393856 3.610994 3.749392 4.527121 0.965700 6.918235 5.444075 5.991013 6.438842 4.335435 3.697315 6.418621 4.900569 7.219970 6.923556 0.000000 2.677923 3.995408 1.948246 2.831675 2.988943 3.355176 3.868114 1.534554 6.370751 5.327868 5.326493 5.823768 4.234768 3.780663 5.654509 4.750220 6.709780 6.530690 0.970840 0.000000 4.238527 4.557041 5.523468 3.398897 4.150082 3.400332 4.593612 6.538204 3.387554 0.987369 5.474770 4.924549 2.762240 3.059436 5.946536 1.795118 4.039613 3.678428 5.935523 5.730043 0.000000 5.197436 5.462710 6.486903 4.353235 5.035776 4.228917 5.416459 7.359682 3.820623 1.563903 6.171004 5.524484 3.385283 3.683829 6.666298 2.419943 4.396279 3.970638 6.776353 6.632722 0.965093 0.000000 4.445427 5.255940 5.213132 3.116093 4.797255 4.197977 5.656997 5.454191 5.746440 1.763258 6.987721 6.765755 3.720685 3.214316 7.441953 3.254117 6.393487 5.997575 4.660594 4.748967 2.741261 3.217655 0.000000 4.037071 4.770300 4.709839 2.645242 4.679778 4.274708 5.554901 5.351283 5.815458 2.202824 6.923188 6.774733 4.124547 3.674296 7.267515 3.687092 6.543050 6.275883 4.471859 4.433517 3.114847 3.725691 0.965666 0.000000 4.144458 5.164975 4.798100 2.936712 4.319986 3.692287 5.237505 4.592545 5.753587 2.189741 6.629650 6.495405 3.198630 2.507689 7.155913 2.980002 6.293500 5.829120 3.860271 4.059056 3.048253 3.614467 0.981535 1.539039 0.000000 4.093328 5.381843 4.476151 3.354222 3.828541 3.205621 4.760573 3.219168 6.022058 3.506553 6.169138 6.205980 2.749057 1.781962 6.822460 3.110945 6.327308 5.761602 2.763909 3.221705 4.072687 4.686430 2.791401 3.189780 1.813370 0.000000 3.680738 5.055096 3.783000 3.122479 3.533707 3.164053 4.509160 2.286339 6.240011 4.107951 5.981712 6.170611 3.149629 2.286956 6.570637 3.629688 6.548102 6.077737 1.778910 2.304632 4.654517 5.379453 3.329836 3.468165 2.393216 0.985530 0.000000 5.020343 6.329981 5.304775 4.310529 4.669670 4.022104 5.566781 3.485623 6.825138 4.202002 6.927662 6.968184 3.404859 2.425763 7.630352 3.811883 7.061755 6.419202 3.192270 3.844054 4.783542 5.277831 3.371253 3.876365 2.423971 0.965154 1.559721 0.000000 3.535626 2.950009 4.907089 3.467397 3.667718 3.525712 3.603473 7.148054 1.764150 3.437293 3.986105 3.403184 3.900611 4.567481 4.058498 3.283456 2.749296 3.136479 6.608398 6.010943 2.781360 3.358930 4.847227 4.706674 5.081183 5.794173 5.976594 6.686368 0.000000 3.533418 3.311800 4.928245 3.130193 3.625435 3.250957 3.785719 6.805478 2.156598 2.474035 4.421015 3.845490 3.332268 3.908381 4.660813 2.569039 3.071399 3.161489 6.222572 5.741540 1.809712 2.442617 3.970837 3.939250 4.242989 5.081003 5.378064 5.941661 0.980076 0.000000 2.709514 1.987601 4.029401 2.839203 3.066733 3.166614 3.042579 6.522860 2.206002 3.673612 3.593594 3.237156 3.879414 4.464193 3.568632 3.435338 3.104571 3.525076 5.979702 5.297929 3.214478 3.963140 4.813319 4.531665 4.956489 5.550325 5.577264 6.485914 0.968850 1.548098 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0288,-1.3446,-.8269;-1.1186,-1.4227,-1.643;.7728,-2.5401,-.9349;.8207,-.2585,-1.2002;-.3903,-1.1772,.5956;-.1906,-.2472,1.0255;-1.3546,-1.4403,.8127;3.1324,-2.4465,1.4433;-3.0719,1.0893,.2001;.7095,2.7865,-.6255;-2.8138,-1.7036,1.23;-3.1687,-.7797,1.1986;.1382,1.0288,1.6778;1.122,1.0041,1.6609;-3.2683,-2.1808,.5235;-.0988,1.7356,1.0366;-3.4782,.9249,1.0842;-2.8715,1.3379,1.7121;3.1439,-1.9168,.6359;2.3723,-2.2186,.1298;-.2377,2.8593,-.3564;-.4046,3.796,-.1952;2.4054,2.4108,-.9286;2.3774,1.8225,-1.6939;2.6226,1.8213,-.1745;2.8439,.7553,1.2757;2.9729,-.198,1.0614;3.5349,.9843,1.9094;-2.2857,1.2727,-1.3685;-1.5174,1.8205,-1.1036;-1.9206,.3935,-1.5482; 0.5289187 0.4103968 0.3175992 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= 1.35D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.03893783872 -1013.03893784 1 1.009726789153e+03 -4.588867639206e+03 1.472033876657e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9659 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 850000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.12D-14 1.04D-09 XBig12= 4.38D+01 1.14D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 2.07D+00 1.38D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 2.79D-02 1.95D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 9.19D-05 8.52D-04. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 1.68D-07 2.99D-05. 63 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 1.97D-10 1.42D-06. 7 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 1.90D-13 4.57D-08. 3 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 2.23D-16 2.71D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 538 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 117.311 0.196 118.528 0.080 1.142 111.124 109.490 0.690 112.052 1.617 1.920 104.817 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10629.200S Fri Sep 30 00:37:29 2022 -24.65448 -24.65312 -24.64904 -19.16115 -19.13508 -19.13472 -19.13303 -19.13148 -19.12897 -19.12600 -19.12474 -19.12189 -6.87130 -1.21009 -1.16658 -1.16438 -1.06274 -1.03163 -1.02610 -1.02502 -1.01650 -1.01483 -1.01150 -1.00483 -1.00008 -0.59521 -0.58035 -0.54622 -0.54503 -0.54121 -0.54040 -0.53757 -0.53421 -0.53093 -0.53030 -0.52938 -0.51398 -0.49989 -0.44502 -0.43691 -0.43216 -0.42721 -0.42606 -0.41451 -0.40772 -0.40540 -0.40069 -0.39839 -0.39200 -0.38595 -0.37785 -0.37568 -0.36589 -0.33873 -0.33482 -0.33264 -0.33167 -0.32870 -0.32484 -0.32431 -0.31923 -0.00602 0.01662 0.02208 0.02917 0.05842 0.06443 0.07010 0.07165 0.09004 0.10479 0.11172 0.11829 0.12450 0.13491 0.13570 0.13862 0.14343 0.15227 0.15537 0.16093 0.16367 0.17182 0.17419 0.17635 0.18375 0.18825 0.19398 0.20098 0.20241 0.20739 0.21375 0.21932 0.22716 0.22951 0.23225 0.23832 0.24066 0.24612 0.25545 0.25893 0.26262 0.27066 0.27143 0.27720 0.27855 0.28345 0.28860 0.29008 0.29455 0.29963 0.30158 0.30878 0.31045 0.31868 0.33169 0.33582 0.34231 0.35664 0.36622 0.37857 0.39198 0.39414 0.41746 0.42569 0.44536 0.44596 0.44989 0.46590 0.47428 0.48044 0.49764 0.50183 0.51673 0.52676 0.53249 0.53637 0.54366 0.55562 0.55961 0.57043 0.57807 0.58252 0.58627 0.59969 0.61800 0.62078 0.62831 0.63911 0.64308 0.64959 0.66421 0.68694 0.70037 0.70167 0.73658 0.79647 0.91667 0.93211 0.95546 0.96095 0.97012 0.97758 0.98066 0.98480 0.99878 1.00438 1.00945 1.01136 1.03113 1.04944 1.05305 1.06127 1.07197 1.07480 1.08655 1.09318 1.09571 1.10270 1.11230 1.11330 1.11987 1.13360 1.13873 1.18388 1.19107 1.23399 1.23768 1.25175 1.26574 1.26951 1.27426 1.29556 1.30866 1.32050 1.32515 1.33673 1.34022 1.34586 1.36063 1.36582 1.37606 1.38295 1.38544 1.39856 1.40477 1.40622 1.42481 1.43023 1.44196 1.44511 1.44862 1.46302 1.46948 1.48967 1.50498 1.52987 1.53994 1.54526 1.55561 1.57483 1.59369 1.60459 1.61357 1.62038 1.63509 1.63808 1.64208 1.66597 1.68880 1.71283 1.71883 1.72909 1.74500 1.75040 1.76034 1.77416 1.78800 1.81924 1.84211 1.87503 1.89972 1.97749 2.01858 2.02438 2.03553 2.05027 2.05203 2.05835 2.08038 2.12637 2.16972 2.21014 2.21560 2.22405 2.25106 2.29210 2.31307 2.31817 2.32480 2.33994 2.35496 2.38686 2.39589 2.41882 2.45837 2.47925 2.57054 2.58233 2.59967 2.64620 2.65257 2.65672 2.70996 2.71312 2.72552 2.74177 2.75063 2.76967 2.78380 2.79307 2.82423 2.85629 2.90957 2.93648 3.07208 3.08055 3.08601 3.09553 3.10647 3.11235 3.11918 3.13118 3.13972 3.14361 3.15015 3.15445 3.16183 3.17411 3.18481 3.19709 3.22490 3.27715 3.30376 3.30559 3.31053 3.31429 3.33403 3.34709 3.35221 3.35844 3.49543 3.59519 3.67158 3.68888 3.70399 3.71923 3.72605 3.73122 3.74484 3.77219 3.79451 3.80805 3.82240 3.83222 3.83912 3.85781 3.87932 3.88288 3.90193 3.90607 3.91340 3.92173 3.93917 3.94447 3.95812 3.96560 3.96618 3.98036 4.09397 4.23881 4.24864 4.36974 4.64939 4.66924 4.98674 5.00264 5.01580 5.01797 5.03127 5.03644 5.04251 5.08780 5.13665 5.37633 5.38443 5.39411 5.40130 5.42823 5.45390 5.47235 5.49253 5.57870 5.63130 5.64492 5.65686 5.67044 5.67273 5.68210 5.69128 5.73441 5.79776 6.32725 6.34758 6.40416 6.41906 6.43072 6.45127 6.49175 6.63129 6.63948 14.56809 49.87991 49.88413 49.89752 49.90463 49.91627 49.92001 49.94306 49.96049 49.98806 66.82709 66.85179 66.86818 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.997767 -0.410665 -0.382398 -0.453560 -0.951979 0.558567 0.595641 0.305402 0.383678 0.425511 -0.747760 0.425951 -0.764835 0.410624 0.323453 0.398858 -0.686372 0.303789 -0.628455 0.315452 -0.795152 0.348281 -0.658023 0.291571 0.395526 -0.764168 0.408375 0.351811 -0.667795 0.381253 0.289655 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 23 26 29 B F F F O O O O O O O O O 0.997767 -0.410665 -0.382398 -0.453560 0.202229 0.001644 0.044646 0.001094 -0.007602 -0.021361 0.029074 -0.003981 0.003112 0.00000 1.57397975e+00 9.97011998e-01 2.16810211e+00 1.17311282e+02 1.96161040e-01 1.18528040e+02 8.02736611e-02 1.14189871e+00 1.11123951e+02 -10.6766 -0.0009 -0.0002 0.0011 2.7702 14.9861 27.3285 38.8631 45.7059 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 26.9848 38.7336 45.3439 49.8259 57.4198 60.6843 75.2622 77.1743 84.2463 93.3028 97.3782 111.0599 130.1021 137.0930 166.6418 182.0425 190.7844 197.8193 213.5259 232.6723 236.9451 246.9289 251.3375 253.3265 258.7123 271.1249 277.7723 295.1710 315.5989 347.2163 359.0990 368.0555 393.6376 401.4419 429.9677 450.1553 457.2089 479.0978 498.8736 501.0513 506.0325 517.6777 538.6929 587.2087 599.4284 668.9381 694.3158 698.0662 725.2235 744.8821 758.1839 815.1806 841.6544 862.5628 943.6737 993.7460 1022.8501 1051.3606 1176.4628 1306.1187 1606.5439 1608.8819 1619.8755 1620.5773 1632.4898 1635.6040 1645.8933 1666.1770 1725.4664 2274.0777 2677.8725 3282.3037 3329.6644 3366.5058 3374.4584 3428.8323 3446.6117 3487.9773 3509.2253 3707.3607 3753.4030 3816.6650 3818.7803 3823.4556 3831.1745 3831.5538 3832.7232 6.3286 5.8865 5.5605 6.0884 7.4740 6.1732 7.6393 7.4939 7.8117 5.8686 7.7293 5.8972 6.0038 6.2305 2.7339 3.5163 4.7280 3.8102 5.5509 5.1190 2.2930 1.5498 3.3853 2.8719 3.2108 1.9150 3.3710 1.1404 1.1240 3.6523 1.5655 2.0884 1.1801 1.2815 1.1870 1.0915 1.1132 1.2286 2.0961 4.0595 3.2932 1.3676 1.4283 1.0954 1.0495 1.0475 1.0387 1.0523 1.0861 7.7495 1.0534 1.0770 1.0453 1.0711 8.4905 6.7088 5.9592 1.0865 1.0889 1.1445 1.0793 1.0770 1.0682 1.0737 1.0739 1.0724 1.0684 1.0705 1.0593 1.1278 1.0719 1.0665 1.0662 1.0653 1.0655 1.0555 1.0761 1.0640 1.0629 1.0537 1.0683 1.0660 1.0666 1.0668 1.0671 1.0733 1.0685 0.0027 0.0052 0.0067 0.0089 0.0145 0.0134 0.0255 0.0263 0.0327 0.0301 0.0432 0.0429 0.0599 0.0690 0.0447 0.0687 0.1014 0.0878 0.1491 0.1633 0.0758 0.0557 0.1260 0.1086 0.1266 0.0829 0.1532 0.0585 0.0660 0.2594 0.1189 0.1667 0.1077 0.1217 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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) 0 1-A -1013.0389378 1.36E-9 1.485E-5 0.234121 0.2606234 -1012.7783144 -1012.7773702 -1012.8610073 2.2987221,3.3870807,-5.6858029,-4.2905798,5.6847558,5.6410646 C01[X(B1F3H18O9)] -1.9958996 1.9463578 -0.6326042 2.3520303 0.0617154 -0.0024146 0.1008948 2.3211671 -0.1035819 -0.0457451 -0.1390696 2.3287355 -1.2557689 0.178001 -0.0953095 0.1407716 -0.770338 0.0461058 -0.079335 0.0322129 -0.6143979 -1.0347571 -0.3241187 -0.0138314 -0.3103954 -1.0396711 0.0066782 -0.0145365 0.002995 -0.5933796 -0.6347595 0.073451 0.1330302 0.0880865 -0.8068699 -0.2980994 0.1487829 -0.265655 -1.0514274 -1.0501517 0.1781716 0.3059623 0.2206459 -1.5955414 0.0987781 0.3315223 0.1597651 -1.4462089 0.4405816 -0.2617267 -0.0050698 -0.300502 1.7942427 0.1870301 -0.0093087 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AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.029,-1.5114,.118;1.2892,-1.9985,.2353;-.9319,-2.5943,.0383;-.351,-.7056,1.2103;-.1461,-.7069,-1.1335;-.2725,.3215,-1.0067;.5785,-.8655,-1.8378;-3.9201,-1.3224,-.7898;2.9322,1.0258,-1.0596;.2343,2.2468,1.9557;1.6727,-.9449,-2.9189;2.2158,-.1554,-2.6691;-.5185,1.7635,-.8587;-1.4017,1.7631,-.4244;2.2356,-1.7116,-2.7499;.0969,2.078,-.1593;2.9287,1.2847,-2.0117;2.2437,1.9625,-2.0777;-3.5065,-1.2347,.0784;-2.6934,-1.7621,.0206;1.0013,2.4094,1.3556;1.3064,3.3064,1.5391;-1.2624,1.8234,2.7863;-1.0862,.9437,3.1434;-1.8752,1.6649,2.0362;-2.8618,1.4138,.5356;-3.1167,.4761,.3709;-3.667,1.9345,.4261;2.855,.4729,.6139;2.1916,1.1035,.9644;2.392,-.3762,.5557; Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.029,-1.5114,.118;1.2893,-1.9985,.2353;-.9319,-2.5943,.0383;-.351,-.7056,1.2103;-.1461,-.7069,-1.1335;-.2725,.3215,-1.0067;.5785,-.8655,-1.8378;-3.9201,-1.3224,-.7898;2.9322,1.0258,-1.0596;.2343,2.2468,1.9557;1.6727,-.9449,-2.9189;2.2158,-.1554,-2.6691;-.5185,1.7635,-.8587;-1.4017,1.7631,-.4244;2.2356,-1.7116,-2.7499;.0969,2.078,-.1593;2.9287,1.2847,-2.0117;2.2437,1.9625,-2.0777;-3.5065,-1.2347,.0784;-2.6934,-1.7621,.0206;1.0013,2.4094,1.3556;1.3064,3.3064,1.5391;-1.2624,1.8234,2.7863;-1.0862,.9437,3.1434;-1.8752,1.6649,2.0362;-2.8618,1.4138,.5356;-3.1167,.4761,.3709;-3.667,1.9345,.4261;2.855,.4729,.6139;2.1916,1.1035,.9644;2.392,-.3761,.5557; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9Agua-BF3 CONF17 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1094.0901722761 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) -0.0342973078 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.410237 0.000000 1.412187 2.308105 0.000000 1.395049 2.304909 2.297460 0.000000 1.492382 2.366873 2.356417 2.352780 0.000000 2.164201 3.060054 3.166789 2.444673 1.043861 0.000000 2.147416 2.467119 2.964716 3.190713 1.022843 1.680411 0.000000 4.000034 5.352091 3.351500 4.137541 3.839200 4.006736 4.641501 0.000000 4.073441 3.677282 5.407581 4.350831 3.533286 3.281644 3.118194 7.248486 0.000000 4.191639 4.700473 5.335901 3.100692 4.290909 3.569226 4.918868 6.126559 4.226269 0.000000 3.527030 3.347618 4.271992 4.604744 2.559808 3.007338 1.540318 5.996233 2.987859 6.001463 0.000000 3.827019 3.562475 4.815234 4.684173 2.870735 3.030304 1.968851 6.522476 2.121128 5.575454 0.990276 0.000000 3.452360 4.314809 4.468352 3.225779 2.513431 1.470361 3.012287 4.593284 3.534406 2.953137 4.047393 3.799523 0.000000 3.591773 4.671810 4.407001 3.141767 2.860132 1.921587 3.581683 3.999502 4.441825 2.928290 4.796664 4.669684 0.984215 0.000000 3.659751 3.144786 4.311214 4.835962 3.048779 3.669201 2.072227 6.471941 3.291854 6.466614 0.966110 1.558461 4.820655 5.541854 0.000000 3.602316 4.265579 4.788326 3.134489 2.960430 1.984979 3.422547 5.300621 3.155392 2.126125 4.385971 3.972051 0.983300 1.554125 5.064293 0.000000 4.593705 4.303083 5.844117 5.009945 3.767298 3.490788 3.190228 7.429371 0.986764 4.891410 2.715079 1.736180 3.666308 4.636889 3.162838 3.475596 0.000000 4.696187 4.685114 5.943575 4.966120 3.705199 3.189227 3.290628 7.102168 1.545344 4.515196 3.079995 2.199081 3.025756 4.007748 3.735118 2.881374 0.965882 0.000000 3.488688 4.858682 2.911753 3.393856 3.610994 3.749392 4.527121 0.965700 6.918235 5.444075 5.991013 6.438842 4.335435 3.697315 6.418621 4.900569 7.219970 6.923556 0.000000 2.677923 3.995408 1.948246 2.831675 2.988943 3.355176 3.868114 1.534554 6.370751 5.327868 5.326493 5.823768 4.234768 3.780663 5.654509 4.750220 6.709780 6.530690 0.970840 0.000000 4.238527 4.557041 5.523468 3.398897 4.150082 3.400332 4.593612 6.538204 3.387554 0.987369 5.474770 4.924549 2.762240 3.059436 5.946536 1.795118 4.039613 3.678428 5.935523 5.730043 0.000000 5.197436 5.462710 6.486903 4.353235 5.035776 4.228917 5.416459 7.359682 3.820623 1.563903 6.171004 5.524484 3.385283 3.683829 6.666298 2.419943 4.396279 3.970638 6.776353 6.632722 0.965093 0.000000 4.445427 5.255940 5.213132 3.116093 4.797255 4.197977 5.656997 5.454191 5.746440 1.763258 6.987721 6.765755 3.720685 3.214316 7.441953 3.254117 6.393487 5.997575 4.660594 4.748967 2.741261 3.217655 0.000000 4.037071 4.770300 4.709839 2.645242 4.679778 4.274708 5.554901 5.351283 5.815458 2.202824 6.923188 6.774733 4.124547 3.674296 7.267515 3.687092 6.543050 6.275883 4.471859 4.433517 3.114847 3.725691 0.965666 0.000000 4.144458 5.164975 4.798100 2.936712 4.319986 3.692287 5.237505 4.592545 5.753587 2.189741 6.629650 6.495405 3.198630 2.507689 7.155913 2.980002 6.293500 5.829120 3.860271 4.059056 3.048253 3.614467 0.981535 1.539039 0.000000 4.093328 5.381843 4.476151 3.354222 3.828541 3.205621 4.760573 3.219168 6.022058 3.506553 6.169138 6.205980 2.749057 1.781962 6.822460 3.110945 6.327308 5.761602 2.763909 3.221705 4.072687 4.686430 2.791401 3.189780 1.813370 0.000000 3.680738 5.055096 3.783000 3.122479 3.533707 3.164053 4.509160 2.286339 6.240011 4.107951 5.981712 6.170611 3.149629 2.286956 6.570637 3.629688 6.548102 6.077737 1.778910 2.304632 4.654517 5.379453 3.329836 3.468165 2.393216 0.985530 0.000000 5.020343 6.329981 5.304775 4.310529 4.669670 4.022104 5.566781 3.485623 6.825138 4.202002 6.927662 6.968184 3.404859 2.425763 7.630352 3.811883 7.061755 6.419202 3.192270 3.844054 4.783542 5.277831 3.371253 3.876365 2.423971 0.965154 1.559721 0.000000 3.535626 2.950009 4.907089 3.467397 3.667718 3.525712 3.603473 7.148054 1.764150 3.437293 3.986105 3.403184 3.900611 4.567481 4.058498 3.283456 2.749296 3.136479 6.608398 6.010943 2.781360 3.358930 4.847227 4.706674 5.081183 5.794173 5.976594 6.686368 0.000000 3.533418 3.311800 4.928245 3.130193 3.625435 3.250957 3.785719 6.805478 2.156598 2.474035 4.421015 3.845490 3.332268 3.908381 4.660813 2.569039 3.071399 3.161489 6.222572 5.741540 1.809712 2.442617 3.970837 3.939250 4.242989 5.081003 5.378064 5.941661 0.980076 0.000000 2.709514 1.987601 4.029401 2.839203 3.066733 3.166614 3.042579 6.522860 2.206002 3.673612 3.593594 3.237156 3.879414 4.464193 3.568632 3.435338 3.104571 3.525076 5.979702 5.297929 3.214478 3.963140 4.813319 4.531665 4.956489 5.550325 5.577264 6.485914 0.968850 1.548098 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0288,-1.3446,-.8269;-1.1186,-1.4227,-1.643;.7728,-2.5401,-.9349;.8207,-.2585,-1.2002;-.3903,-1.1772,.5956;-.1906,-.2472,1.0255;-1.3546,-1.4403,.8127;3.1324,-2.4465,1.4433;-3.0719,1.0893,.2001;.7095,2.7865,-.6255;-2.8138,-1.7036,1.23;-3.1687,-.7797,1.1986;.1382,1.0288,1.6778;1.122,1.0041,1.6609;-3.2683,-2.1808,.5235;-.0988,1.7356,1.0366;-3.4782,.9249,1.0842;-2.8715,1.3379,1.7121;3.1439,-1.9168,.6359;2.3723,-2.2186,.1298;-.2377,2.8593,-.3564;-.4046,3.796,-.1952;2.4054,2.4108,-.9286;2.3774,1.8225,-1.6939;2.6226,1.8213,-.1745;2.8439,.7553,1.2757;2.9729,-.198,1.0614;3.5349,.9843,1.9094;-2.2857,1.2727,-1.3685;-1.5174,1.8205,-1.1036;-1.9206,.3935,-1.5482; 0.5289187 0.4103968 0.3175992 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= 1.35D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.03893783872 -1013.03893784 1 1.009726788955e+03 -4.588867636380e+03 1.472033874029e+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. PT136S Fri Sep 30 00:37:46 2022 -24.65448 -24.65313 -24.64904 -19.16115 -19.13508 -19.13472 -19.13303 -19.13148 -19.12897 -19.12600 -19.12474 -19.12189 -6.87130 -1.21009 -1.16658 -1.16438 -1.06274 -1.03163 -1.02610 -1.02502 -1.01650 -1.01483 -1.01150 -1.00483 -1.00008 -0.59521 -0.58035 -0.54622 -0.54503 -0.54121 -0.54040 -0.53757 -0.53421 -0.53093 -0.53030 -0.52938 -0.51398 -0.49989 -0.44502 -0.43691 -0.43216 -0.42721 -0.42606 -0.41451 -0.40772 -0.40540 -0.40069 -0.39839 -0.39200 -0.38595 -0.37785 -0.37568 -0.36589 -0.33873 -0.33482 -0.33264 -0.33167 -0.32870 -0.32484 -0.32431 -0.31923 -0.00602 0.01662 0.02208 0.02917 0.05842 0.06443 0.07010 0.07165 0.09004 0.10479 0.11172 0.11829 0.12450 0.13491 0.13570 0.13862 0.14343 0.15227 0.15537 0.16093 0.16367 0.17182 0.17419 0.17635 0.18375 0.18825 0.19398 0.20098 0.20241 0.20739 0.21375 0.21932 0.22716 0.22951 0.23225 0.23832 0.24066 0.24612 0.25545 0.25893 0.26262 0.27066 0.27143 0.27720 0.27855 0.28345 0.28860 0.29008 0.29455 0.29963 0.30158 0.30878 0.31045 0.31868 0.33169 0.33582 0.34231 0.35664 0.36622 0.37857 0.39198 0.39414 0.41746 0.42569 0.44536 0.44596 0.44989 0.46590 0.47428 0.48044 0.49764 0.50183 0.51673 0.52676 0.53249 0.53637 0.54366 0.55562 0.55961 0.57043 0.57807 0.58252 0.58627 0.59969 0.61800 0.62078 0.62831 0.63911 0.64308 0.64959 0.66421 0.68694 0.70037 0.70167 0.73658 0.79647 0.91667 0.93211 0.95546 0.96095 0.97012 0.97758 0.98066 0.98480 0.99878 1.00438 1.00945 1.01136 1.03113 1.04944 1.05305 1.06127 1.07197 1.07480 1.08655 1.09318 1.09571 1.10270 1.11230 1.11330 1.11987 1.13360 1.13873 1.18388 1.19107 1.23399 1.23768 1.25175 1.26574 1.26951 1.27426 1.29556 1.30866 1.32050 1.32515 1.33673 1.34022 1.34586 1.36063 1.36582 1.37606 1.38295 1.38544 1.39856 1.40477 1.40622 1.42481 1.43023 1.44196 1.44511 1.44862 1.46302 1.46948 1.48967 1.50498 1.52987 1.53994 1.54526 1.55561 1.57483 1.59369 1.60459 1.61357 1.62038 1.63509 1.63808 1.64208 1.66597 1.68880 1.71283 1.71883 1.72909 1.74500 1.75040 1.76034 1.77416 1.78800 1.81924 1.84211 1.87503 1.89972 1.97749 2.01858 2.02438 2.03553 2.05027 2.05203 2.05835 2.08038 2.12637 2.16972 2.21014 2.21560 2.22405 2.25106 2.29210 2.31307 2.31817 2.32480 2.33994 2.35496 2.38686 2.39589 2.41882 2.45837 2.47925 2.57054 2.58233 2.59967 2.64620 2.65257 2.65672 2.70996 2.71312 2.72552 2.74177 2.75063 2.76967 2.78380 2.79307 2.82423 2.85629 2.90957 2.93648 3.07208 3.08055 3.08601 3.09553 3.10647 3.11235 3.11918 3.13118 3.13972 3.14361 3.15015 3.15445 3.16183 3.17411 3.18481 3.19709 3.22490 3.27715 3.30376 3.30559 3.31053 3.31429 3.33403 3.34709 3.35221 3.35844 3.49543 3.59519 3.67158 3.68888 3.70399 3.71923 3.72605 3.73122 3.74484 3.77219 3.79451 3.80805 3.82240 3.83222 3.83912 3.85781 3.87932 3.88288 3.90193 3.90607 3.91340 3.92173 3.93917 3.94447 3.95812 3.96560 3.96618 3.98036 4.09397 4.23881 4.24864 4.36974 4.64939 4.66924 4.98674 5.00264 5.01580 5.01797 5.03127 5.03644 5.04251 5.08780 5.13665 5.37633 5.38443 5.39411 5.40130 5.42823 5.45390 5.47235 5.49253 5.57870 5.63130 5.64492 5.65686 5.67044 5.67273 5.68210 5.69128 5.73441 5.79776 6.32725 6.34758 6.40416 6.41906 6.43072 6.45127 6.49175 6.63129 6.63948 14.56809 49.87991 49.88413 49.89752 49.90463 49.91627 49.92001 49.94306 49.96049 49.98806 66.82709 66.85179 66.86818 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.997766 -0.410665 -0.382398 -0.453560 -0.951979 0.558567 0.595641 0.305402 0.383678 0.425511 -0.747760 0.425951 -0.764835 0.410624 0.323453 0.398858 -0.686372 0.303789 -0.628455 0.315452 -0.795152 0.348281 -0.658023 0.291571 0.395526 -0.764168 0.408375 0.351811 -0.667795 0.381253 0.289655 -0.00000 4.0007 2.5342 5.5108 7.2661 -88.1201 -76.6136 -86.1839 3.6025 11.9046 -1.0412 -4.4809 7.0256 -2.5447 3.6025 11.9046 -1.0412 76.4149 38.4831 6.8897 -15.1321 -42.0899 37.8487 52.7736 5.1269 28.8149 -19.4017 -2380.1666 -1274.5726 -709.8662 174.7239 231.7025 -92.3658 -4.7374 30.7669 4.9044 -637.4436 -428.6749 -381.8521 42.4242 70.1437 -18.2806 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-061 LAMSABHI 30-Sep-2022 0 Wavefunction 9Agua-BF3 CONF17 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0389378 RMSD=1.206e-09 Dipole=-1.9958996,1.9463582,-0.632604 Quadrupole=2.2987217,3.3870804,-5.6858021,-4.2905799,5.6847557,5.641067 PG=C01 [X(B1F3H18O9)] 0 -0.0289905865 -1.5113744616 0.1180320063 0 1.2892499093 -1.9984556804 0.2353418293 0 -0.9319056936 -2.5942692767 0.0383100959 0 -0.3509974877 -0.7055635263 1.2103420091 0 -0.1461194511 -0.7069162948 -1.1334998461 0 -0.2724977106 0.3214827283 -1.0067366205 0 0.5784567408 -0.8655263035 -1.8378009807 0 -3.9200510896 -1.3223663971 -0.7898226121 0 2.9322338535 1.0258215108 -1.0595539869 0 0.2342587608 2.2467663677 1.9556699794 0 1.672729736 -0.9448770629 -2.9189350093 0 2.2158424865 -0.1554078961 -2.6691084932 0 -0.5184853674 1.7635464041 -0.8587378124 0 -1.4016743051 1.7631249303 -0.4243918179 0 2.2356378726 -1.7116462941 -2.7499166021 0 0.0969436941 2.0780417258 -0.1592965283 0 2.9287082284 1.2847335637 -2.011738142 0 2.2437030112 1.9624806992 -2.0777295709 0 -3.5064670808 -1.2347357364 0.0784201025 0 -2.6933737486 -1.7620569544 0.0206032676 0 1.0012951823 2.4093543586 1.3555723505 0 1.3064104261 3.3063655813 1.5390957572 0 -1.2623510057 1.8234104462 2.7863375276 0 -1.0861827938 0.9436634749 3.1434368734 0 -1.8752145094 1.6648717844 2.0362203864 0 -2.8617553844 1.4137669038 0.5355558843 0 -3.1166682892 0.4761138324 0.3709485461 0 -3.6669853113 1.934482722 0.4260953965 0 2.854983499 0.4729207719 0.6139333424 0 2.1916044049 1.1035217407 0.9643892216 0 2.3919958034 -0.3761501316 0.5557050961 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.029,-1.5114,.118;1.2893,-1.9985,.2353;-.9319,-2.5943,.0383;-.351,-.7056,1.2103;-.1461,-.7069,-1.1335;-.2725,.3215,-1.0067;.5785,-.8655,-1.8378;-3.9201,-1.3224,-.7898;2.9322,1.0258,-1.0596;.2343,2.2468,1.9557;1.6727,-.9449,-2.9189;2.2158,-.1554,-2.6691;-.5185,1.7635,-.8587;-1.4017,1.7631,-.4244;2.2356,-1.7116,-2.7499;.0969,2.078,-.1593;2.9287,1.2847,-2.0117;2.2437,1.9625,-2.0777;-3.5065,-1.2347,.0784;-2.6934,-1.7621,.0206;1.0013,2.4094,1.3556;1.3064,3.3064,1.5391;-1.2624,1.8234,2.7863;-1.0862,.9437,3.1434;-1.8752,1.6649,2.0362;-2.8618,1.4138,.5356;-3.1167,.4761,.3709;-3.667,1.9345,.4261;2.855,.4729,.6139;2.1916,1.1035,.9644;2.392,-.3761,.5557; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 9Agua-BF3 CONF17 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1094.0901722761 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) -0.0342973078 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.410237 0.000000 1.412187 2.308105 0.000000 1.395049 2.304909 2.297460 0.000000 1.492382 2.366873 2.356417 2.352780 0.000000 2.164201 3.060054 3.166789 2.444673 1.043861 0.000000 2.147416 2.467119 2.964716 3.190713 1.022843 1.680411 0.000000 4.000034 5.352091 3.351500 4.137541 3.839200 4.006736 4.641501 0.000000 4.073441 3.677282 5.407581 4.350831 3.533286 3.281644 3.118194 7.248486 0.000000 4.191639 4.700473 5.335901 3.100692 4.290909 3.569226 4.918868 6.126559 4.226269 0.000000 3.527030 3.347618 4.271992 4.604744 2.559808 3.007338 1.540318 5.996233 2.987859 6.001463 0.000000 3.827019 3.562475 4.815234 4.684173 2.870735 3.030304 1.968851 6.522476 2.121128 5.575454 0.990276 0.000000 3.452360 4.314809 4.468352 3.225779 2.513431 1.470361 3.012287 4.593284 3.534406 2.953137 4.047393 3.799523 0.000000 3.591773 4.671810 4.407001 3.141767 2.860132 1.921587 3.581683 3.999502 4.441825 2.928290 4.796664 4.669684 0.984215 0.000000 3.659751 3.144786 4.311214 4.835962 3.048779 3.669201 2.072227 6.471941 3.291854 6.466614 0.966110 1.558461 4.820655 5.541854 0.000000 3.602316 4.265579 4.788326 3.134489 2.960430 1.984979 3.422547 5.300621 3.155392 2.126125 4.385971 3.972051 0.983300 1.554125 5.064293 0.000000 4.593705 4.303083 5.844117 5.009945 3.767298 3.490788 3.190228 7.429371 0.986764 4.891410 2.715079 1.736180 3.666308 4.636889 3.162838 3.475596 0.000000 4.696187 4.685114 5.943575 4.966120 3.705199 3.189227 3.290628 7.102168 1.545344 4.515196 3.079995 2.199081 3.025756 4.007748 3.735118 2.881374 0.965882 0.000000 3.488688 4.858682 2.911753 3.393856 3.610994 3.749392 4.527121 0.965700 6.918235 5.444075 5.991013 6.438842 4.335435 3.697315 6.418621 4.900569 7.219970 6.923556 0.000000 2.677923 3.995408 1.948246 2.831675 2.988943 3.355176 3.868114 1.534554 6.370751 5.327868 5.326493 5.823768 4.234768 3.780663 5.654509 4.750220 6.709780 6.530690 0.970840 0.000000 4.238527 4.557041 5.523468 3.398897 4.150082 3.400332 4.593612 6.538204 3.387554 0.987369 5.474770 4.924549 2.762240 3.059436 5.946536 1.795118 4.039613 3.678428 5.935523 5.730043 0.000000 5.197436 5.462710 6.486903 4.353235 5.035776 4.228917 5.416459 7.359682 3.820623 1.563903 6.171004 5.524484 3.385283 3.683829 6.666298 2.419943 4.396279 3.970638 6.776353 6.632722 0.965093 0.000000 4.445427 5.255940 5.213132 3.116093 4.797255 4.197977 5.656997 5.454191 5.746440 1.763258 6.987721 6.765755 3.720685 3.214316 7.441953 3.254117 6.393487 5.997575 4.660594 4.748967 2.741261 3.217655 0.000000 4.037071 4.770300 4.709839 2.645242 4.679778 4.274708 5.554901 5.351283 5.815458 2.202824 6.923188 6.774733 4.124547 3.674296 7.267515 3.687092 6.543050 6.275883 4.471859 4.433517 3.114847 3.725691 0.965666 0.000000 4.144458 5.164975 4.798100 2.936712 4.319986 3.692287 5.237505 4.592545 5.753587 2.189741 6.629650 6.495405 3.198630 2.507689 7.155913 2.980002 6.293500 5.829120 3.860271 4.059056 3.048253 3.614467 0.981535 1.539039 0.000000 4.093328 5.381843 4.476151 3.354222 3.828541 3.205621 4.760573 3.219168 6.022058 3.506553 6.169138 6.205980 2.749057 1.781962 6.822460 3.110945 6.327308 5.761602 2.763909 3.221705 4.072687 4.686430 2.791401 3.189780 1.813370 0.000000 3.680738 5.055096 3.783000 3.122479 3.533707 3.164053 4.509160 2.286339 6.240011 4.107951 5.981712 6.170611 3.149629 2.286956 6.570637 3.629688 6.548102 6.077737 1.778910 2.304632 4.654517 5.379453 3.329836 3.468165 2.393216 0.985530 0.000000 5.020343 6.329981 5.304775 4.310529 4.669670 4.022104 5.566781 3.485623 6.825138 4.202002 6.927662 6.968184 3.404859 2.425763 7.630352 3.811883 7.061755 6.419202 3.192270 3.844054 4.783542 5.277831 3.371253 3.876365 2.423971 0.965154 1.559721 0.000000 3.535626 2.950009 4.907089 3.467397 3.667718 3.525712 3.603473 7.148054 1.764150 3.437293 3.986105 3.403184 3.900611 4.567481 4.058498 3.283456 2.749296 3.136479 6.608398 6.010943 2.781360 3.358930 4.847227 4.706674 5.081183 5.794173 5.976594 6.686368 0.000000 3.533418 3.311800 4.928245 3.130193 3.625435 3.250957 3.785719 6.805478 2.156598 2.474035 4.421015 3.845490 3.332268 3.908381 4.660813 2.569039 3.071399 3.161489 6.222572 5.741540 1.809712 2.442617 3.970837 3.939250 4.242989 5.081003 5.378064 5.941661 0.980076 0.000000 2.709514 1.987601 4.029401 2.839203 3.066733 3.166614 3.042579 6.522860 2.206002 3.673612 3.593594 3.237156 3.879414 4.464193 3.568632 3.435338 3.104571 3.525076 5.979702 5.297929 3.214478 3.963140 4.813319 4.531665 4.956489 5.550325 5.577264 6.485914 0.968850 1.548098 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0288,-1.3446,-.8269;-1.1186,-1.4227,-1.643;.7728,-2.5401,-.9349;.8207,-.2585,-1.2002;-.3903,-1.1772,.5956;-.1906,-.2472,1.0255;-1.3546,-1.4403,.8127;3.1324,-2.4465,1.4433;-3.0719,1.0893,.2001;.7095,2.7865,-.6255;-2.8138,-1.7036,1.23;-3.1687,-.7797,1.1986;.1382,1.0288,1.6778;1.122,1.0041,1.6609;-3.2683,-2.1808,.5235;-.0988,1.7356,1.0366;-3.4782,.9249,1.0842;-2.8715,1.3379,1.7121;3.1439,-1.9168,.6359;2.3723,-2.2186,.1298;-.2377,2.8593,-.3564;-.4046,3.796,-.1952;2.4054,2.4108,-.9286;2.3774,1.8225,-1.6939;2.6226,1.8213,-.1745;2.8439,.7553,1.2757;2.9729,-.198,1.0614;3.5349,.9843,1.9094;-2.2857,1.2727,-1.3685;-1.5174,1.8205,-1.1036;-1.9206,.3935,-1.5482; 0.5289187 0.4103968 0.3175992 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= 1.35D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.03893783871 -1013.03893784 1 1.009726788955e+03 -4.588867636380e+03 1.472033874029e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.7348 160.29 0.0198 0.000 61 62 0.66114 61 63 -0.18968 -1012.75468875 2 Singlet-A 7.8519 157.90 0.0385 0.000 58 62 -0.11916 60 62 0.64386 60 63 0.10936 60 64 0.16816 3 Singlet-A 7.8852 157.24 0.0506 0.000 59 62 0.63990 59 63 -0.19959 4 Singlet-A 7.9355 156.24 0.0347 0.000 57 62 -0.14275 57 63 -0.12071 58 62 0.60609 58 63 0.20459 60 62 0.11661 5 Singlet-A 8.0404 154.20 0.0682 0.000 55 62 -0.12272 55 63 -0.10964 57 62 0.61687 57 64 0.10251 58 62 0.18168 58 64 0.10357 6 Singlet-A 8.0868 153.32 0.0477 0.000 55 62 -0.14794 56 62 0.65923 7 Singlet-A 8.1293 152.51 0.1720 0.000 55 62 0.61612 55 63 0.13053 56 62 0.14824 57 62 0.16020 8 Singlet-A 8.2299 150.65 0.0203 0.000 54 62 0.64904 55 63 0.14180 9 Singlet-A 8.5028 145.81 0.0115 0.000 61 62 0.21233 61 63 0.65729 10 Singlet-A 8.6413 143.48 0.0238 0.000 59 62 0.24955 59 63 0.58309 60 63 0.20281 11 Singlet-A 8.6480 143.37 0.0008 0.000 61 62 -0.10018 61 64 0.66405 12 Singlet-A 8.6641 143.10 0.0019 0.000 58 63 -0.17808 59 63 -0.17450 60 62 -0.19475 60 63 0.55831 60 64 0.17422 13 Singlet-A 8.7133 142.29 0.0067 0.000 57 62 0.13891 57 63 -0.13244 58 62 -0.22153 58 63 0.49838 58 64 -0.10048 60 64 0.28984 60 65 -0.11223 14 Singlet-A 8.7568 141.59 0.0284 0.000 58 63 -0.25020 60 62 -0.11777 60 63 -0.29400 60 64 0.51498 15 Singlet-A 8.7901 141.05 0.0158 0.000 53 62 -0.12975 54 62 0.13322 54 63 0.12025 55 62 -0.11202 56 63 0.32224 57 63 -0.23624 59 64 0.42142 59 66 0.10664 61 65 0.17045 16 Singlet-A 8.8150 140.65 0.0033 0.000 56 63 -0.34743 57 63 0.30725 58 63 0.11503 58 64 0.12300 59 63 0.11907 59 64 0.35525 60 64 0.11062 61 65 0.22671 17 Singlet-A 8.8469 140.14 0.0082 0.000 56 63 0.24302 57 63 0.20120 57 64 -0.14383 59 64 -0.24761 61 65 0.49529 18 Singlet-A 8.8564 139.99 0.0049 0.000 53 62 0.15329 54 62 -0.14306 55 62 -0.14813 55 63 0.36526 56 63 -0.16733 57 63 -0.23578 57 64 0.12413 58 63 -0.16916 58 64 -0.17980 61 65 0.29363 19 Singlet-A 8.8839 139.56 0.0037 0.000 53 62 0.11325 54 63 -0.16620 56 63 0.12885 57 63 -0.17517 57 64 0.25440 58 64 0.50732 61 65 0.10988 20 Singlet-A 8.8924 139.43 0.0015 0.000 53 62 0.12342 54 63 -0.12216 55 63 0.33989 56 63 0.35912 57 63 0.34810 59 64 0.12415 61 65 -0.16305 PT6641.700S Fri Sep 30 00:51:38 2022 -24.65448 -24.65313 -24.64904 -19.16115 -19.13508 -19.13472 -19.13303 -19.13148 -19.12897 -19.12600 -19.12474 -19.12189 -6.87130 -1.21009 -1.16658 -1.16438 -1.06274 -1.03163 -1.02610 -1.02502 -1.01650 -1.01483 -1.01150 -1.00483 -1.00008 -0.59521 -0.58035 -0.54622 -0.54503 -0.54121 -0.54040 -0.53757 -0.53421 -0.53093 -0.53030 -0.52938 -0.51398 -0.49989 -0.44502 -0.43691 -0.43216 -0.42721 -0.42606 -0.41451 -0.40772 -0.40540 -0.40069 -0.39839 -0.39200 -0.38595 -0.37785 -0.37568 -0.36589 -0.33873 -0.33482 -0.33264 -0.33167 -0.32870 -0.32484 -0.32431 -0.31923 -0.00602 0.01662 0.02208 0.02917 0.05842 0.06443 0.07010 0.07165 0.09004 0.10479 0.11172 0.11829 0.12450 0.13491 0.13570 0.13862 0.14343 0.15227 0.15537 0.16093 0.16367 0.17182 0.17419 0.17635 0.18375 0.18825 0.19398 0.20098 0.20241 0.20739 0.21375 0.21932 0.22716 0.22951 0.23225 0.23832 0.24066 0.24612 0.25545 0.25893 0.26262 0.27066 0.27143 0.27720 0.27855 0.28345 0.28860 0.29008 0.29455 0.29963 0.30158 0.30878 0.31045 0.31868 0.33169 0.33582 0.34231 0.35664 0.36622 0.37857 0.39198 0.39414 0.41746 0.42569 0.44536 0.44596 0.44989 0.46590 0.47428 0.48044 0.49764 0.50183 0.51673 0.52676 0.53249 0.53637 0.54366 0.55562 0.55961 0.57043 0.57807 0.58252 0.58627 0.59969 0.61800 0.62078 0.62831 0.63911 0.64308 0.64959 0.66421 0.68694 0.70037 0.70167 0.73658 0.79647 0.91667 0.93211 0.95546 0.96095 0.97012 0.97758 0.98066 0.98480 0.99878 1.00438 1.00945 1.01136 1.03113 1.04944 1.05305 1.06127 1.07197 1.07480 1.08655 1.09318 1.09571 1.10270 1.11230 1.11330 1.11987 1.13360 1.13873 1.18388 1.19107 1.23399 1.23768 1.25175 1.26574 1.26951 1.27426 1.29556 1.30866 1.32050 1.32515 1.33673 1.34022 1.34586 1.36063 1.36582 1.37606 1.38295 1.38544 1.39856 1.40477 1.40622 1.42481 1.43023 1.44196 1.44511 1.44862 1.46302 1.46948 1.48967 1.50498 1.52987 1.53994 1.54526 1.55561 1.57483 1.59369 1.60459 1.61357 1.62038 1.63509 1.63808 1.64208 1.66597 1.68880 1.71283 1.71883 1.72909 1.74500 1.75040 1.76034 1.77416 1.78800 1.81924 1.84211 1.87503 1.89972 1.97749 2.01858 2.02438 2.03553 2.05027 2.05203 2.05835 2.08038 2.12637 2.16972 2.21014 2.21560 2.22405 2.25106 2.29210 2.31307 2.31817 2.32480 2.33994 2.35496 2.38686 2.39589 2.41882 2.45837 2.47925 2.57054 2.58233 2.59967 2.64620 2.65257 2.65672 2.70996 2.71312 2.72552 2.74177 2.75063 2.76967 2.78380 2.79307 2.82423 2.85629 2.90957 2.93648 3.07208 3.08055 3.08601 3.09553 3.10647 3.11235 3.11918 3.13118 3.13972 3.14361 3.15015 3.15445 3.16183 3.17411 3.18481 3.19709 3.22490 3.27715 3.30376 3.30559 3.31053 3.31429 3.33403 3.34709 3.35221 3.35844 3.49543 3.59519 3.67158 3.68888 3.70399 3.71923 3.72605 3.73122 3.74484 3.77219 3.79451 3.80805 3.82240 3.83222 3.83912 3.85781 3.87932 3.88288 3.90193 3.90607 3.91340 3.92173 3.93917 3.94447 3.95812 3.96560 3.96618 3.98036 4.09397 4.23881 4.24864 4.36974 4.64939 4.66924 4.98674 5.00264 5.01580 5.01797 5.03127 5.03644 5.04251 5.08780 5.13665 5.37633 5.38443 5.39411 5.40130 5.42823 5.45390 5.47235 5.49253 5.57870 5.63130 5.64492 5.65686 5.67044 5.67273 5.68210 5.69128 5.73441 5.79776 6.32725 6.34758 6.40416 6.41906 6.43072 6.45127 6.49175 6.63129 6.63948 14.56809 49.87991 49.88413 49.89752 49.90463 49.91627 49.92001 49.94306 49.96049 49.98806 66.82709 66.85179 66.86818 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.997766 -0.410665 -0.382398 -0.453560 -0.951979 0.558567 0.595641 0.305402 0.383678 0.425511 -0.747760 0.425951 -0.764835 0.410624 0.323453 0.398858 -0.686372 0.303789 -0.628455 0.315452 -0.795152 0.348281 -0.658023 0.291571 0.395526 -0.764168 0.408375 0.351811 -0.667795 0.381253 0.289655 -0.00000 4.0007 2.5342 5.5108 7.2661 -88.1201 -76.6136 -86.1839 3.6025 11.9046 -1.0412 -4.4809 7.0256 -2.5447 3.6025 11.9046 -1.0412 76.4149 38.4831 6.8897 -15.1321 -42.0899 37.8487 52.7736 5.1269 28.8149 -19.4017 -2380.1666 -1274.5726 -709.8662 174.7239 231.7025 -92.3658 -4.7374 30.7669 4.9044 -637.4436 -428.6749 -381.8521 42.4242 70.1437 -18.2806 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-061 LAMSABHI 30-Sep-2022 0 Electronic spectrum 9Agua-BF3 CONF17 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0389378 RMSD=1.206e-09 PG=C01 [X(B1F3H18O9)] 0 -0.0289905865 -1.5113744616 0.1180320063 0 1.2892499093 -1.9984556804 0.2353418293 0 -0.9319056936 -2.5942692767 0.0383100959 0 -0.3509974877 -0.7055635263 1.2103420091 0 -0.1461194511 -0.7069162948 -1.1334998461 0 -0.2724977106 0.3214827283 -1.0067366205 0 0.5784567408 -0.8655263035 -1.8378009807 0 -3.9200510896 -1.3223663971 -0.7898226121 0 2.9322338535 1.0258215108 -1.0595539869 0 0.2342587608 2.2467663677 1.9556699794 0 1.672729736 -0.9448770629 -2.9189350093 0 2.2158424865 -0.1554078961 -2.6691084932 0 -0.5184853674 1.7635464041 -0.8587378124 0 -1.4016743051 1.7631249303 -0.4243918179 0 2.2356378726 -1.7116462941 -2.7499166021 0 0.0969436941 2.0780417258 -0.1592965283 0 2.9287082284 1.2847335637 -2.011738142 0 2.2437030112 1.9624806992 -2.0777295709 0 -3.5064670808 -1.2347357364 0.0784201025 0 -2.6933737486 -1.7620569544 0.0206032676 0 1.0012951823 2.4093543586 1.3555723505 0 1.3064104261 3.3063655813 1.5390957572 0 -1.2623510057 1.8234104462 2.7863375276 0 -1.0861827938 0.9436634749 3.1434368734 0 -1.8752145094 1.6648717844 2.0362203864 0 -2.8617553844 1.4137669038 0.5355558843 0 -3.1166682892 0.4761138324 0.3709485461 0 -3.6669853113 1.934482722 0.4260953965 0 2.854983499 0.4729207719 0.6139333424 0 2.1916044049 1.1035217407 0.9643892216 0 2.3919958034 -0.3761501316 0.5557050961 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.029,-1.5114,.118;1.2893,-1.9985,.2353;-.9319,-2.5943,.0383;-.351,-.7056,1.2103;-.1461,-.7069,-1.1335;-.2725,.3215,-1.0067;.5785,-.8655,-1.8378;-3.9201,-1.3224,-.7898;2.9322,1.0258,-1.0596;.2343,2.2468,1.9557;1.6727,-.9449,-2.9189;2.2158,-.1554,-2.6691;-.5185,1.7635,-.8587;-1.4017,1.7631,-.4244;2.2356,-1.7116,-2.7499;.0969,2.078,-.1593;2.9287,1.2847,-2.0117;2.2437,1.9625,-2.0777;-3.5065,-1.2347,.0784;-2.6934,-1.7621,.0206;1.0013,2.4094,1.3556;1.3064,3.3064,1.5391;-1.2624,1.8234,2.7863;-1.0862,.9437,3.1434;-1.8752,1.6649,2.0362;-2.8618,1.4138,.5356;-3.1167,.4761,.3709;-3.667,1.9345,.4261;2.855,.4729,.6139;2.1916,1.1035,.9644;2.392,-.3761,.5557; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 9Agua-BF3 CONF17 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 747 A 669 A 669 952 747 61 61 1094.0901722761 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) -0.0342973078 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.410237 0.000000 1.412187 2.308105 0.000000 1.395049 2.304909 2.297460 0.000000 1.492382 2.366873 2.356417 2.352780 0.000000 2.164201 3.060054 3.166789 2.444673 1.043861 0.000000 2.147416 2.467119 2.964716 3.190713 1.022843 1.680411 0.000000 4.000034 5.352091 3.351500 4.137541 3.839200 4.006736 4.641501 0.000000 4.073441 3.677282 5.407581 4.350831 3.533286 3.281644 3.118194 7.248486 0.000000 4.191639 4.700473 5.335901 3.100692 4.290909 3.569226 4.918868 6.126559 4.226269 0.000000 3.527030 3.347618 4.271992 4.604744 2.559808 3.007338 1.540318 5.996233 2.987859 6.001463 0.000000 3.827019 3.562475 4.815234 4.684173 2.870735 3.030304 1.968851 6.522476 2.121128 5.575454 0.990276 0.000000 3.452360 4.314809 4.468352 3.225779 2.513431 1.470361 3.012287 4.593284 3.534406 2.953137 4.047393 3.799523 0.000000 3.591773 4.671810 4.407001 3.141767 2.860132 1.921587 3.581683 3.999502 4.441825 2.928290 4.796664 4.669684 0.984215 0.000000 3.659751 3.144786 4.311214 4.835962 3.048779 3.669201 2.072227 6.471941 3.291854 6.466614 0.966110 1.558461 4.820655 5.541854 0.000000 3.602316 4.265579 4.788326 3.134489 2.960430 1.984979 3.422547 5.300621 3.155392 2.126125 4.385971 3.972051 0.983300 1.554125 5.064293 0.000000 4.593705 4.303083 5.844117 5.009945 3.767298 3.490788 3.190228 7.429371 0.986764 4.891410 2.715079 1.736180 3.666308 4.636889 3.162838 3.475596 0.000000 4.696187 4.685114 5.943575 4.966120 3.705199 3.189227 3.290628 7.102168 1.545344 4.515196 3.079995 2.199081 3.025756 4.007748 3.735118 2.881374 0.965882 0.000000 3.488688 4.858682 2.911753 3.393856 3.610994 3.749392 4.527121 0.965700 6.918235 5.444075 5.991013 6.438842 4.335435 3.697315 6.418621 4.900569 7.219970 6.923556 0.000000 2.677923 3.995408 1.948246 2.831675 2.988943 3.355176 3.868114 1.534554 6.370751 5.327868 5.326493 5.823768 4.234768 3.780663 5.654509 4.750220 6.709780 6.530690 0.970840 0.000000 4.238527 4.557041 5.523468 3.398897 4.150082 3.400332 4.593612 6.538204 3.387554 0.987369 5.474770 4.924549 2.762240 3.059436 5.946536 1.795118 4.039613 3.678428 5.935523 5.730043 0.000000 5.197436 5.462710 6.486903 4.353235 5.035776 4.228917 5.416459 7.359682 3.820623 1.563903 6.171004 5.524484 3.385283 3.683829 6.666298 2.419943 4.396279 3.970638 6.776353 6.632722 0.965093 0.000000 4.445427 5.255940 5.213132 3.116093 4.797255 4.197977 5.656997 5.454191 5.746440 1.763258 6.987721 6.765755 3.720685 3.214316 7.441953 3.254117 6.393487 5.997575 4.660594 4.748967 2.741261 3.217655 0.000000 4.037071 4.770300 4.709839 2.645242 4.679778 4.274708 5.554901 5.351283 5.815458 2.202824 6.923188 6.774733 4.124547 3.674296 7.267515 3.687092 6.543050 6.275883 4.471859 4.433517 3.114847 3.725691 0.965666 0.000000 4.144458 5.164975 4.798100 2.936712 4.319986 3.692287 5.237505 4.592545 5.753587 2.189741 6.629650 6.495405 3.198630 2.507689 7.155913 2.980002 6.293500 5.829120 3.860271 4.059056 3.048253 3.614467 0.981535 1.539039 0.000000 4.093328 5.381843 4.476151 3.354222 3.828541 3.205621 4.760573 3.219168 6.022058 3.506553 6.169138 6.205980 2.749057 1.781962 6.822460 3.110945 6.327308 5.761602 2.763909 3.221705 4.072687 4.686430 2.791401 3.189780 1.813370 0.000000 3.680738 5.055096 3.783000 3.122479 3.533707 3.164053 4.509160 2.286339 6.240011 4.107951 5.981712 6.170611 3.149629 2.286956 6.570637 3.629688 6.548102 6.077737 1.778910 2.304632 4.654517 5.379453 3.329836 3.468165 2.393216 0.985530 0.000000 5.020343 6.329981 5.304775 4.310529 4.669670 4.022104 5.566781 3.485623 6.825138 4.202002 6.927662 6.968184 3.404859 2.425763 7.630352 3.811883 7.061755 6.419202 3.192270 3.844054 4.783542 5.277831 3.371253 3.876365 2.423971 0.965154 1.559721 0.000000 3.535626 2.950009 4.907089 3.467397 3.667718 3.525712 3.603473 7.148054 1.764150 3.437293 3.986105 3.403184 3.900611 4.567481 4.058498 3.283456 2.749296 3.136479 6.608398 6.010943 2.781360 3.358930 4.847227 4.706674 5.081183 5.794173 5.976594 6.686368 0.000000 3.533418 3.311800 4.928245 3.130193 3.625435 3.250957 3.785719 6.805478 2.156598 2.474035 4.421015 3.845490 3.332268 3.908381 4.660813 2.569039 3.071399 3.161489 6.222572 5.741540 1.809712 2.442617 3.970837 3.939250 4.242989 5.081003 5.378064 5.941661 0.980076 0.000000 2.709514 1.987601 4.029401 2.839203 3.066733 3.166614 3.042579 6.522860 2.206002 3.673612 3.593594 3.237156 3.879414 4.464193 3.568632 3.435338 3.104571 3.525076 5.979702 5.297929 3.214478 3.963140 4.813319 4.531665 4.956489 5.550325 5.577264 6.485914 0.968850 1.548098 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0288,-1.3446,-.8269;-1.1186,-1.4227,-1.643;.7728,-2.5401,-.9349;.8207,-.2585,-1.2002;-.3903,-1.1772,.5956;-.1906,-.2472,1.0255;-1.3546,-1.4403,.8127;3.1324,-2.4465,1.4433;-3.0719,1.0893,.2001;.7095,2.7865,-.6255;-2.8138,-1.7036,1.23;-3.1687,-.7797,1.1986;.1382,1.0288,1.6778;1.122,1.0041,1.6609;-3.2683,-2.1808,.5235;-.0988,1.7356,1.0366;-3.4782,.9249,1.0842;-2.8715,1.3379,1.7121;3.1439,-1.9168,.6359;2.3723,-2.2186,.1298;-.2377,2.8593,-.3564;-.4046,3.796,-.1952;2.4054,2.4108,-.9286;2.3774,1.8225,-1.6939;2.6226,1.8213,-.1745;2.8439,.7553,1.2757;2.9729,-.198,1.0614;3.5349,.9843,1.9094;-2.2857,1.2727,-1.3685;-1.5174,1.8205,-1.1036;-1.9206,.3935,-1.5482; 0.5289187 0.4103968 0.3175992 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 669 RedAO= T EigKep= 3.59D-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= 747 747 747 747 747 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04593784627 -1013.08540666471 -0.039468818444 -1013.08558727749 -0.000180612778 -1013.08575377534 -0.000166497848 -1013.08576455252 -0.000010777182 -1013.08576546636 -0.000000913838 -1013.08576550531 -0.000000038952 -1013.08576551736 -0.000000012044 -1013.08576551747 -0.000000000118 -1013.08576551759 -0.000000000115 -1013.08576552 10 1.009598318796e+03 -4.589219788584e+03 1.472467668713e+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. PT3387S Fri Sep 30 00:58:43 2022 -24.65227 -24.65110 -24.64671 -19.15902 -19.13462 -19.13441 -19.13274 -19.13113 -19.12865 -19.12579 -19.12442 -19.12167 -6.86071 -1.20594 -1.16328 -1.16094 -1.06041 -1.03064 -1.02484 -1.02398 -1.01544 -1.01367 -1.01025 -1.00372 -0.99888 -0.59161 -0.57795 -0.54420 -0.54392 -0.53990 -0.53933 -0.53638 -0.53284 -0.52966 -0.52872 -0.52742 -0.51087 -0.49699 -0.44460 -0.43609 -0.43127 -0.42601 -0.42540 -0.41401 -0.40741 -0.40508 -0.40062 -0.39782 -0.39114 -0.38562 -0.37707 -0.37558 -0.36520 -0.33859 -0.33501 -0.33264 -0.33176 -0.32891 -0.32497 -0.32447 -0.31940 -0.00657 0.01572 0.02128 0.02840 0.05677 0.06278 0.06834 0.06970 0.08773 0.10307 0.10994 0.11656 0.12328 0.13357 0.13386 0.13632 0.14177 0.15073 0.15167 0.15930 0.16161 0.16977 0.16999 0.17382 0.18084 0.18376 0.19022 0.19346 0.19508 0.20491 0.20938 0.21564 0.22121 0.22685 0.22903 0.23256 0.23815 0.24193 0.24680 0.25465 0.25624 0.26431 0.26790 0.27141 0.27464 0.27710 0.28322 0.28624 0.28672 0.29086 0.29421 0.29604 0.30003 0.30272 0.32214 0.32693 0.32946 0.34456 0.35774 0.37591 0.37771 0.38321 0.39158 0.40319 0.40552 0.41282 0.42653 0.43239 0.44450 0.45630 0.46128 0.46948 0.47869 0.48135 0.49123 0.49790 0.50603 0.50921 0.51810 0.52241 0.52996 0.53815 0.54651 0.55327 0.55677 0.56603 0.56842 0.57732 0.59238 0.59537 0.59947 0.60351 0.61185 0.61382 0.62554 0.63678 0.64275 0.64339 0.65911 0.66750 0.67598 0.68098 0.69500 0.70539 0.71211 0.71972 0.73209 0.74454 0.74974 0.75843 0.76256 0.77198 0.78581 0.78721 0.80636 0.81492 0.81880 0.82310 0.83449 0.84775 0.85120 0.85550 0.87245 0.88626 0.88893 0.89472 0.90684 0.91013 0.92008 0.92766 0.93632 0.94153 0.94333 0.95075 0.95921 0.96587 0.97288 0.98821 0.99474 0.99719 1.00223 1.00804 1.02030 1.02844 1.03061 1.03242 1.03477 1.04755 1.05086 1.05916 1.06580 1.07231 1.07365 1.08301 1.08572 1.09480 1.10347 1.10989 1.11564 1.12816 1.13396 1.13568 1.14152 1.15272 1.15981 1.16942 1.17167 1.17550 1.18445 1.20103 1.20731 1.21411 1.22359 1.23279 1.23898 1.24982 1.26074 1.26429 1.27589 1.28191 1.28873 1.29380 1.29847 1.30914 1.31876 1.32655 1.33441 1.33814 1.34980 1.36182 1.36559 1.37578 1.38096 1.38414 1.39968 1.41427 1.41811 1.42628 1.43406 1.43691 1.44212 1.44997 1.45747 1.47406 1.47687 1.48697 1.49758 1.50764 1.51900 1.52157 1.53339 1.53765 1.55049 1.56458 1.57460 1.57931 1.58499 1.59570 1.60550 1.62032 1.63068 1.63636 1.65386 1.65678 1.67493 1.68530 1.69444 1.70270 1.71687 1.73075 1.73792 1.75492 1.76992 1.78180 1.78571 1.79548 1.81533 1.83025 1.83533 1.85416 1.87384 1.91400 1.94248 1.95735 1.98376 1.98877 2.02102 2.03591 2.05978 2.06670 2.09647 2.10330 2.13847 2.14925 2.16435 2.17475 2.20754 2.21895 2.25511 2.26323 2.27099 2.28340 2.31592 2.32174 2.33619 2.36833 2.38090 2.45692 2.53008 2.57852 2.62542 2.63106 2.68532 2.71446 2.72220 2.73322 2.74310 2.76632 2.76790 2.77675 2.79013 2.81639 2.82511 2.85828 2.87312 2.88105 2.88755 2.89124 2.91354 2.96263 2.98385 3.02122 3.11137 3.13308 3.13546 3.13879 3.16195 3.17181 3.17740 3.20708 3.22158 3.23872 3.24961 3.26561 3.28173 3.30835 3.32006 3.33892 3.34325 3.35500 3.37046 3.37404 3.38582 3.38665 3.39886 3.40805 3.41847 3.42393 3.43580 3.44312 3.45280 3.46314 3.48849 3.49255 3.49477 3.50349 3.50686 3.51750 3.52840 3.54029 3.54552 3.56304 3.56490 3.58366 3.61130 3.63255 3.64122 3.67189 3.67880 3.71809 3.74777 3.80008 3.81140 3.83695 3.84372 3.88817 3.90200 3.94822 3.98402 4.01529 4.02883 4.03564 4.04621 4.06074 4.07140 4.10899 4.12691 4.13919 4.16974 4.17425 4.17907 4.18908 4.19336 4.22613 4.23695 4.25479 4.26238 4.27488 4.31330 4.33001 4.33905 4.35028 4.35600 4.38619 4.39965 4.42186 4.42334 4.61273 4.62524 4.63362 4.63868 4.65517 4.66398 4.67523 4.68248 4.69542 4.69802 4.71333 4.72287 4.73650 4.74936 4.75124 4.76376 4.78014 4.79116 4.81216 4.83033 4.83209 4.85248 4.85562 4.87085 4.88685 4.89827 4.90263 4.91047 4.94565 4.97376 4.98350 4.99894 5.02182 5.03188 5.04058 5.05555 5.05887 5.06976 5.08054 5.10735 5.14008 5.15664 5.16475 5.16993 5.18863 5.19764 5.20388 5.21055 5.21991 5.24482 5.27170 5.28282 5.28453 5.29334 5.29876 5.30477 5.31396 5.32365 5.32986 5.34483 5.35144 5.36874 5.37269 5.37625 5.39098 5.39764 5.40851 5.41527 5.42395 5.43350 5.43706 5.44806 5.45816 5.46768 5.47980 5.48553 5.50060 5.50603 5.54608 5.55932 5.56207 5.57592 5.58515 5.58733 5.59557 5.59823 5.60229 5.61140 5.62446 5.63090 5.66390 5.67360 5.69051 5.70279 5.71306 5.73202 5.74636 5.75101 5.76402 5.78459 5.79951 5.81522 5.83544 5.87413 5.89343 5.90683 5.92169 5.93402 5.97497 6.10467 6.43478 6.49641 6.52212 6.52572 6.55420 6.61538 6.64554 6.64854 6.65035 6.66284 6.68506 6.72732 6.73578 6.75386 6.77604 6.78396 6.86895 6.89105 6.91354 6.94017 6.94725 6.94930 6.96416 6.97042 6.97765 7.00191 7.00703 7.01584 7.02325 7.03737 7.05235 7.06897 7.07148 7.07584 7.09711 7.12350 7.14329 7.15422 7.17276 7.23659 7.35676 7.37344 7.41161 7.46294 7.47114 7.67865 8.05360 8.05770 14.37579 14.38060 14.38586 14.38693 14.39355 14.39567 14.40078 14.40248 14.40341 14.40690 14.41088 14.41861 14.42706 14.42866 14.44170 14.44388 14.44927 14.45702 14.46689 14.47246 14.47707 14.48031 14.49119 14.50640 14.53512 14.54593 14.59607 14.65612 14.67328 14.68157 14.68334 14.68591 14.69846 14.71161 14.71587 14.76821 14.92983 15.04325 15.05875 15.06558 15.07071 15.07262 15.07828 15.08318 15.08597 16.05219 19.33618 19.35200 19.36043 19.38268 19.39842 19.40458 19.40706 19.42032 19.43917 19.47384 19.48078 19.54139 19.60876 19.61844 19.64496 50.00768 50.01635 50.03225 50.03883 50.05169 50.06273 50.07770 50.09341 50.15543 67.00168 67.06427 67.08206 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.085258 -0.419064 -0.465075 -0.364185 -1.153310 0.722543 0.708216 0.282022 0.474044 0.483174 -0.853468 0.517422 -0.915476 0.446223 0.296617 0.435017 -0.774385 0.290083 -0.652420 0.347457 -0.791047 0.300452 -0.715745 0.275461 0.445769 -0.754165 0.461914 0.306636 -0.763826 0.429235 0.314624 -0.00000 3.8343 2.5799 5.5241 7.2024 -86.4518 -75.8996 -85.3469 3.6498 11.5266 -1.1746 -3.8857 6.6665 -2.7808 3.6498 11.5266 -1.1746 73.1559 39.1505 7.5896 -14.8122 -40.2626 37.6854 50.8607 4.9563 28.0616 -18.5572 -2344.5192 -1268.0182 -704.3840 167.3845 226.4566 -85.4424 -6.5540 29.3484 4.6441 -630.2255 -423.6375 -378.6031 40.5561 67.6269 -17.3125 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-061 LAMSABHI 30-Sep-2022 0 Single Point 9Agua-BF3 CONF17water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0857655 RMSD=2.257e-09 Dipole=-1.9349449,1.9627384,-0.6580763 Quadrupole=2.4308111,3.0526495,-5.4834606,-4.2093483,5.3011352,5.6294079 PG=C01 [X(B1F3H18O9)] 0 -0.0289905865 -1.5113744616 0.1180320063 0 1.2892499093 -1.9984556804 0.2353418293 0 -0.9319056936 -2.5942692767 0.0383100959 0 -0.3509974877 -0.7055635263 1.2103420091 0 -0.1461194511 -0.7069162948 -1.1334998461 0 -0.2724977106 0.3214827283 -1.0067366205 0 0.5784567408 -0.8655263035 -1.8378009807 0 -3.9200510896 -1.3223663971 -0.7898226121 0 2.9322338535 1.0258215108 -1.0595539869 0 0.2342587608 2.2467663677 1.9556699794 0 1.672729736 -0.9448770629 -2.9189350093 0 2.2158424865 -0.1554078961 -2.6691084932 0 -0.5184853674 1.7635464041 -0.8587378124 0 -1.4016743051 1.7631249303 -0.4243918179 0 2.2356378726 -1.7116462941 -2.7499166021 0 0.0969436941 2.0780417258 -0.1592965283 0 2.9287082284 1.2847335637 -2.011738142 0 2.2437030112 1.9624806992 -2.0777295709 0 -3.5064670808 -1.2347357364 0.0784201025 0 -2.6933737486 -1.7620569544 0.0206032676 0 1.0012951823 2.4093543586 1.3555723505 0 1.3064104261 3.3063655813 1.5390957572 0 -1.2623510057 1.8234104462 2.7863375276 0 -1.0861827938 0.9436634749 3.1434368734 0 -1.8752145094 1.6648717844 2.0362203864 0 -2.8617553844 1.4137669038 0.5355558843 0 -3.1166682892 0.4761138324 0.3709485461 0 -3.6669853113 1.934482722 0.4260953965 0 2.854983499 0.4729207719 0.6139333424 0 2.1916044049 1.1035217407 0.9643892216 0 2.3919958034 -0.3761501316 0.5557050961