Gaussian 16 GINC-CIBELES2-218 LAMSABHI Optimization 8h2O-BF3/ CONF81 water EM64L-G16RevC.01 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 56 56 360 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(BF3H16O8)] C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 195.8014096 0 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3154,-1.66,.4072;.9517,-2.8801,.5666;.016,-1.4522,-.9445;-.8491,-1.5989,1.1642;1.2457,-.5979,.9123;2.2094,-.6403,.5538;.9268,.398,.7682;-3.6301,1.9039,-1.2763;-1.931,.9704,2.0357;.5599,1.7549,.5311;.2957,1.7693,-.4239;3.6214,-.4824,.0424;3.6766,.5037,.0035;-.294,1.8795,1.0199;3.6279,-.7726,-.8766;-2.8727,1.4285,-.9204;-3.0767,.4709,-1.0275;-1.8925,1.8433,1.6311;-2.3472,1.7287,.7714;-.3524,1.6452,-2.0065;-.1396,.731,-2.221;-1.2926,1.613,-1.7318;3.4943,2.2182,.0635;3.9419,2.4929,.8706;2.5528,2.2814,.2798;-3.2609,-1.2415,-1.1857;-2.3709,-1.5202,-1.4286;-3.3582,-1.5487,-.2781; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084129/Gau-16673.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084129/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CONF81 #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 8h2O-BF3/ CONF81 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 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 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 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 0 1 0 1 1 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 (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 1 1 1 1 5 5 6 7 8 9 10 10 11 12 12 13 14 16 16 16 17 18 20 20 23 23 26 26 2 3 4 5 6 7 12 10 16 18 11 14 20 13 15 23 18 17 19 22 26 19 21 22 24 25 27 28 1.3852 1.4001 1.3903 1.4995 1.0291 1.0556 1.51 1.4255 0.9625 0.9629 0.9909 0.9917 1.7147 0.9884 0.9637 1.7252 1.7118 0.9849 1.7968 1.7858 1.7296 0.9792 0.9628 0.98 0.963 0.9681 0.9637 0.9631 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 8 17 17 19 9 9 14 11 11 21 13 13 24 17 17 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 16 16 16 18 18 18 20 20 20 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 17 19 22 19 22 22 14 19 19 21 22 22 24 25 25 27 28 28 109.8832 111.1509 107.4636 109.8782 110.6552 107.7662 115.75 115.7749 105.9127 104.0506 105.0251 104.1012 99.7774 107.3273 105.2251 106.0791 119.7213 118.5057 108.9939 103.5541 98.7293 101.9175 104.1407 97.0422 100.9972 96.1028 104.08 105.2766 100.1062 104.2506 102.1842 103.9063 103.8071 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 5 5 10 12 10 16 16 16 5 5 10 12 10 16 16 16 6 7 11 13 14 17 19 22 6 7 11 13 14 17 19 22 12 10 20 23 18 26 18 20 12 10 20 23 18 26 18 20 20 13 1 7 1 1 1 1 20 13 1 7 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 175.5725 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.0002 174.5403 169.9312 170.8595 174.2191 171.3675 170.1269 172.4467 179.1301 173.444 178.386 188.4447 181.4851 173.3328 186.1315 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 11 11 7 7 14 14 6 6 15 15 8 8 17 17 22 22 8 8 17 17 19 19 8 8 19 19 22 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 5 5 5 5 5 5 10 10 10 10 12 12 12 12 18 18 18 18 20 20 20 20 23 23 23 23 18 18 18 18 18 18 20 20 20 20 20 20 26 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 9 19 9 19 21 22 21 22 24 25 24 25 9 14 9 14 9 14 11 21 11 21 11 21 27 28 27 28 27 28 49.6131 174.4292 -70.3622 54.4539 169.4812 -65.7027 -47.6259 61.7888 81.2639 -169.3214 141.3233 32.852 12.663 -95.8083 6.6963 -98.3579 113.0344 7.9802 -5.7692 99.2085 -113.6391 -8.6614 99.8857 -6.9146 -150.6987 102.501 122.8983 -134.7591 -1.7789 100.5637 -107.9734 -5.6308 136.222 -122.6717 -104.9735 -3.8671 5.888 106.9944 140.6691 -112.2716 -87.719 19.3403 15.0102 122.0695 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 372 A 360 A 560 372 924.5832325622 28 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= 360 RedAO= T EigKep= 1.83D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 42 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.00228 0.00242 0.00291 0.00345 0.00461 0.00646 0.00754 0.00944 0.01141 0.01345 0.01672 0.01757 0.01913 0.02243 0.02423 0.02721 0.02877 0.03469 0.03548 0.04062 0.04461 0.04652 0.04962 0.05273 0.05450 0.05680 0.06001 0.06139 0.06412 0.06518 0.06876 0.06982 0.07118 0.07351 0.07454 0.07649 0.07995 0.08353 0.09002 0.09484 0.10933 0.11573 0.11808 0.12143 0.12562 0.13549 0.14203 0.15185 0.15858 0.17061 0.18246 0.20254 0.24660 0.26052 0.29945 0.35081 0.40545 0.42811 0.43445 0.46135 0.47479 0.48062 0.49095 0.49813 0.50704 0.51069 0.51265 0.53966 0.54714 0.54829 0.54904 0.54974 0.55052 0.55683 0.60845 1.04662 1.42023 -2.97760899e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 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 2.63203 2.69842 2.63978 2.81964 1.92867 1.95522 2.94334 2.84499 1.82402 1.82469 1.86580 1.86652 3.35328 1.86658 1.82553 3.34043 3.34080 1.86207 3.40420 3.47792 3.34592 1.85621 1.83120 1.85158 1.82436 1.84620 1.83458 1.82543 1.91135 1.95553 1.89132 1.89937 1.92362 1.88254 2.05077 2.01519 1.86274 1.75766 1.82950 1.81903 1.71124 1.93830 1.84447 1.85414 2.10848 2.13833 1.93820 1.67321 1.70396 1.85109 1.83059 1.70966 1.65328 1.66561 1.81083 1.94921 1.76149 1.83572 1.75546 1.91402 1.82338 3.09988 3.08285 2.91125 2.92218 2.98274 2.97046 3.05992 2.90444 2.90268 3.10662 3.04974 3.10942 3.32286 3.25645 3.01221 3.20190 0.85005 3.07346 -1.24121 0.98220 2.97058 -1.08920 -0.84875 1.03921 1.44395 -2.95128 2.59914 0.70168 0.30625 -1.59121 0.26177 -1.59718 2.05122 0.19228 0.04527 1.85724 -1.80191 0.01006 1.71765 -0.19059 -2.60464 1.77030 2.00663 -2.39889 -0.22591 1.65176 -1.93890 -0.06124 2.30326 -2.32680 -1.99500 -0.34188 -0.04949 1.60363 2.76476 -1.62554 -1.12466 0.76822 0.58137 2.47425 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -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 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00012 -0.00038 -0.00009 0.00013 0.00047 -0.00066 -0.00215 0.00206 -0.00005 -0.00004 -0.00001 -0.00002 -0.00012 -0.00008 -0.00003 0.00107 0.00041 -0.00007 0.00124 0.00403 0.00081 -0.00020 0.00001 -0.00022 -0.00002 -0.00005 -0.00014 0.00004 0.00011 -0.00005 -0.00020 0.00030 -0.00026 0.00009 -0.00094 -0.00056 -0.00036 0.00099 -0.00148 0.00000 0.00083 0.00109 -0.00006 -0.00018 0.00986 -0.00574 -0.00595 -0.00327 0.00170 -0.00020 -0.00008 -0.00023 -0.00057 0.00070 0.00038 -0.00044 -0.00086 -0.00023 0.00237 -0.00807 -0.00080 0.00006 -0.00028 0.00050 -0.00059 0.00075 -0.00113 -0.00258 0.00065 0.00027 -0.00059 0.00120 -0.00058 -0.00055 -0.00375 0.00103 0.00367 0.00227 0.00023 0.00242 0.00037 0.00214 0.00010 -0.00068 -0.00080 -0.00305 -0.00317 -0.00213 -0.00272 -0.00012 -0.00071 -0.00775 -0.00764 -0.00682 -0.00671 0.00153 0.00190 0.00274 0.00311 -0.00042 0.00049 0.00099 0.00190 0.00519 0.00449 0.00262 0.00192 0.00647 0.00577 0.00704 0.00629 0.00258 0.00183 -0.00361 -0.00436 -0.01500 -0.01732 -0.00854 -0.01086 -0.00764 -0.00996 0.00011 0.00038 0.00009 -0.00012 -0.00048 0.00072 0.00231 -0.00215 0.00005 0.00004 0.00002 0.00001 0.00002 0.00007 0.00003 -0.00097 -0.00027 0.00006 -0.00131 -0.00376 -0.00068 0.00021 -0.00002 0.00021 0.00002 0.00005 0.00013 -0.00005 -0.00012 0.00006 0.00017 -0.00030 0.00028 -0.00008 0.00075 0.00059 0.00045 -0.00099 0.00134 0.00002 -0.00072 -0.00100 0.00004 0.00010 -0.01029 0.00612 0.00604 0.00325 -0.00159 0.00016 0.00011 0.00023 0.00072 -0.00053 -0.00036 0.00045 0.00071 0.00020 -0.00237 0.00831 0.00076 -0.00019 0.00019 -0.00040 0.00049 -0.00080 0.00116 0.00266 -0.00082 -0.00043 0.00076 -0.00118 0.00064 0.00055 0.00384 -0.00114 -0.00342 -0.00255 -0.00052 -0.00267 -0.00064 -0.00242 -0.00039 0.00106 0.00118 0.00333 0.00345 0.00226 0.00283 0.00032 0.00089 0.00795 0.00783 0.00699 0.00687 -0.00187 -0.00221 -0.00295 -0.00328 -0.00009 -0.00089 -0.00139 -0.00219 -0.00568 -0.00501 -0.00268 -0.00201 -0.00658 -0.00591 -0.00715 -0.00625 -0.00254 -0.00164 0.00375 0.00464 0.01569 0.01803 0.00870 0.01104 0.00793 0.01027 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00006 0.00016 -0.00010 0.00000 -0.00000 0.00001 -0.00001 -0.00010 -0.00000 -0.00000 0.00010 0.00014 -0.00001 -0.00007 0.00027 0.00013 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00002 0.00001 -0.00003 0.00000 0.00003 0.00001 -0.00018 0.00003 0.00009 0.00000 -0.00015 0.00002 0.00012 0.00009 -0.00002 -0.00007 -0.00044 0.00041 0.00009 -0.00001 0.00013 -0.00003 0.00002 -0.00000 0.00015 0.00017 0.00002 0.00001 -0.00015 -0.00002 -0.00001 0.00024 -0.00003 -0.00013 -0.00009 0.00009 -0.00010 -0.00005 0.00004 0.00009 -0.00017 -0.00016 0.00016 0.00003 0.00006 -0.00000 0.00010 -0.00009 0.00026 -0.00027 -0.00030 -0.00025 -0.00027 -0.00028 -0.00030 0.00038 0.00039 0.00027 0.00028 0.00013 0.00011 0.00019 0.00017 0.00020 0.00019 0.00018 0.00016 -0.00034 -0.00030 -0.00020 -0.00017 -0.00051 -0.00040 -0.00040 -0.00029 -0.00047 -0.00049 -0.00007 -0.00009 -0.00011 -0.00014 -0.00009 0.00006 0.00003 0.00018 0.00013 0.00028 0.00070 0.00073 0.00015 0.00018 0.00028 0.00030 2.63202 2.69843 2.63978 2.81965 1.92866 1.95528 2.94351 2.84490 1.82402 1.82469 1.86582 1.86651 3.35318 1.86658 1.82553 3.34052 3.34094 1.86207 3.40413 3.47819 3.34605 1.85622 1.83119 1.85157 1.82435 1.84620 1.83457 1.82542 1.91134 1.95554 1.89129 1.89937 1.92365 1.88256 2.05059 2.01522 1.86283 1.75767 1.82935 1.81905 1.71135 1.93839 1.84445 1.85407 2.10804 2.13874 1.93830 1.67320 1.70408 1.85106 1.83062 1.70966 1.65343 1.66578 1.81085 1.94922 1.76134 1.83570 1.75545 1.91426 1.82335 3.09975 3.08276 2.91134 2.92208 2.98269 2.97050 3.06001 2.90427 2.90251 3.10678 3.04977 3.10948 3.32286 3.25654 3.01211 3.20216 0.84978 3.07316 -1.24146 0.98192 2.97030 -1.08949 -0.84837 1.03960 1.44422 -2.95100 2.59927 0.70179 0.30644 -1.59104 0.26197 -1.59699 2.05140 0.19244 0.04493 1.85694 -1.80211 0.00989 1.71713 -0.19100 -2.60505 1.77001 2.00616 -2.39938 -0.22597 1.65167 -1.93901 -0.06137 2.30317 -2.32675 -1.99496 -0.34170 -0.04936 1.60391 2.76546 -1.62481 -1.12451 0.76840 0.58164 2.47456 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000004 0.001524 0.000337 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.484467e-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 1 1 1 1 5 5 6 7 8 9 10 10 11 12 12 13 14 16 16 16 17 18 20 20 23 23 26 26 2 3 4 5 6 7 12 10 16 18 11 14 20 13 15 23 18 17 19 22 26 19 21 22 24 25 27 28 1.3928 1.4279 1.3969 1.4921 1.0206 1.0347 1.5575 1.5055 0.9652 0.9656 0.9873 0.9877 1.7745 0.9878 0.966 1.7677 1.7679 0.9854 1.8014 1.8404 1.7706 0.9823 0.969 0.9798 0.9654 0.977 0.9708 0.966 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 8 17 17 19 9 9 14 11 11 21 13 13 24 17 17 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 16 16 16 18 18 18 20 20 20 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 17 19 22 19 22 22 14 19 19 21 22 22 24 25 25 27 28 28 109.5125 112.0437 108.3648 108.8256 110.2153 107.8618 117.5007 115.4619 106.7271 100.7068 104.8224 104.2226 98.0467 111.0563 105.6802 106.2343 120.8068 122.5174 111.0509 95.868 97.6296 106.0596 104.8853 97.9564 94.726 95.4325 103.7529 111.6817 100.9261 105.1791 100.5804 109.6654 104.4721 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 5 5 10 12 10 16 16 16 5 5 10 12 10 16 16 6 7 11 13 14 17 19 22 6 7 11 13 14 17 19 12 10 20 23 18 26 18 20 12 10 20 23 18 26 18 20 13 1 7 1 1 1 1 20 13 1 7 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 177.6102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.634 166.8026 167.4286 170.8984 170.1951 175.3206 166.4124 166.3111 177.9963 174.7372 178.1568 190.386 186.5806 172.5867 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 11 11 7 7 14 14 6 6 15 15 8 8 17 17 22 22 8 8 17 17 19 19 8 8 19 19 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 5 5 5 5 5 5 10 10 10 10 12 12 12 12 18 18 18 18 20 20 20 20 23 23 23 23 18 18 18 18 18 18 20 20 20 20 20 20 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 9 19 9 19 21 22 21 22 24 25 24 25 9 14 9 14 9 14 11 21 11 21 11 21 27 28 27 28 27 48.7042 176.0962 -71.1161 56.2758 170.2017 -62.4063 -48.6296 59.5422 82.7322 -169.096 148.9198 40.2031 17.5468 -91.1698 14.9982 -91.5117 117.5265 11.0166 2.5937 106.4118 -103.2419 0.5763 98.4139 -10.9202 -149.235 101.4309 114.9713 -137.4464 -12.9435 94.6388 -111.0908 -3.5085 131.9672 -133.316 -114.3049 -19.5882 -2.8354 91.8813 158.4092 -93.1364 -64.4385 44.0158 33.3099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0285519673 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3154,-1.66,.4072;.9518,-2.8801,.5666;.016,-1.4521,-.9445;-.8491,-1.5989,1.1642;1.2457,-.5979,.9123;2.2094,-.6403,.5538;.9268,.398,.7682;-3.6301,1.9039,-1.2763;-1.931,.9704,2.0357;.5599,1.7549,.5311;.2957,1.7693,-.4239;3.6214,-.4824,.0424;3.6766,.5037,.0035;-.294,1.8795,1.0199;3.628,-.7727,-.8766;-2.8727,1.4285,-.9204;-3.0767,.4709,-1.0275;-1.8925,1.8433,1.6311;-2.3472,1.7287,.7714;-.3524,1.6452,-2.0065;-.1396,.7311,-2.221;-1.2926,1.613,-1.7318;3.4943,2.2182,.0635;3.9419,2.4929,.8706;2.5528,2.2814,.2798;-3.2609,-1.2415,-1.1857;-2.3709,-1.5202,-1.4286;-3.3582,-1.5487,-.2781; 0.000000 1.385204 0.000000 1.400073 2.279952 0.000000 1.390314 2.289447 2.284056 0.000000 1.499526 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-1487.4826 -543.9464 -23.6704 -7.7347 25.0802 -33.2147 9.5460 -1.7893 -511.5090 -428.5190 -382.3761 -18.3387 -62.8884 16.6536 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2396,-1.6146,.3483;.7998,-2.8835,.4741;-.137,-1.3921,-1.011;-.8862,-1.4557,1.1598;1.2557,-.6079,.7731;2.1945,-.6916,.3815;.9744,.3817,.6632;-3.7291,1.8884,-1.2115;-1.9176,1.219,2.1445;.6371,1.8304,.4308;.3262,1.7984,-.5058;3.6666,-.4959,-.0882;3.7138,.4857,.0103;-.1859,1.9854,.9545;3.7547,-.6679,-1.0347;-2.9402,1.4451,-.8756;-3.0975,.4791,-.9892;-1.8297,2.0145,1.6044;-2.3087,1.8085,.7719;-.4041,1.3578,-2.0618;-.2517,.4068,-1.9551;-1.3306,1.4798,-1.7673;3.4359,2.2023,.3281;3.8084,2.4728,1.1767;2.4678,2.212,.459;-3.0286,-1.2728,-1.2362;-2.0711,-1.4232,-1.1809;-3.389,-1.7247,-.4623; 0.000000 1.392810 0.000000 1.427944 2.303811 0.000000 1.396913 2.313380 2.297331 0.000000 1.492090 2.340041 2.395376 2.335876 0.000000 2.162021 2.599603 2.804583 3.268079 1.020606 0.000000 2.150406 3.275371 2.680439 2.661724 1.034658 1.649244 0.000000 5.518515 6.791399 4.868721 4.988734 5.917613 6.654524 5.282749 0.000000 3.988620 5.196668 4.466045 3.031055 3.910014 4.864974 3.355467 3.872003 0.000000 3.468822 4.716955 3.614254 3.694655 2.538743 2.964589 1.505506 4.665185 3.136402 0.000000 3.519286 4.806774 3.263338 3.851408 2.879204 3.237004 1.947743 4.117213 3.520556 0.987341 0.000000 3.631236 3.772922 4.015275 4.817334 2.562526 1.557550 2.929597 7.851302 6.253711 3.854771 4.073922 0.000000 4.073744 4.478643 4.404379 5.123545 2.796412 1.957633 2.818006 7.671825 6.066700 3.383955 3.669528 0.987752 0.000000 3.675349 4.990862 3.908086 3.517607 2.972575 3.627821 2.000742 4.153941 2.236556 0.987721 1.558729 4.699559 4.283461 0.000000 3.894173 3.989566 3.958648 5.193720 3.084889 2.107218 3.422632 7.910326 6.770723 4.255461 4.256451 0.966031 1.557129 5.150273 0.000000 4.579373 5.877621 3.990709 4.095876 4.953642 5.701820 4.338525 0.965229 3.196551 3.827785 3.306171 6.930890 6.780913 3.350711 7.022244 0.000000 4.160371 5.351406 3.502306 3.640238 4.820574 5.590588 4.395532 1.560260 3.429306 4.217814 3.700848 6.893171 6.884282 3.811131 6.947723 0.985368 0.000000 4.362383 5.673019 4.616350 3.623574 4.133787 5.001326 3.378654 3.398908 0.965583 2.737954 3.024478 6.275097 5.967325 1.767873 6.733963 2.776254 3.269826 0.000000 4.288439 5.636189 4.258965 3.581715 4.306274 5.165446 3.581406 2.440865 1.544175 2.965558 2.928363 6.461762 6.212912 2.137978 6.794225 1.801425 2.343348 0.982262 0.000000 3.880457 5.086168 2.955936 4.304318 3.828267 4.113700 3.206043 3.472801 4.472522 2.742376 1.774481 4.888981 4.691626 3.088669 4.738584 2.801185 3.029417 3.988105 3.443981 0.000000 3.103680 4.222897 2.034826 3.684294 3.277944 3.556689 2.891263 3.852286 4.499069 2.917048 2.090727 4.433233 4.426573 3.310907 4.248970 3.077541 3.006115 4.212460 3.692235 0.969027 0.000000 4.064031 5.347995 3.200674 4.169241 4.183434 4.664617 3.525092 2.495744 3.964250 2.970948 2.106663 5.629830 5.440055 2.995748 5.568642 1.840435 2.174618 3.450166 2.740929 0.979815 1.533132 0.000000 4.978395 5.730193 5.241988 5.722994 3.584385 3.149376 3.079806 7.335218 5.738058 2.825226 3.244763 2.739871 1.767677 3.681910 3.193245 6.532688 6.884030 5.421296 5.775116 4.601102 4.694147 5.256616 0.000000 5.488963 6.183452 5.940530 6.121486 4.021126 3.640152 3.559148 7.928336 5.940988 3.320561 3.925700 3.230070 2.306003 4.030037 3.841482 7.128189 7.507176 5.672856 6.166353 5.429189 5.528185 6.005205 0.965408 0.000000 4.429340 5.361540 4.683511 5.019151 3.085307 2.917472 2.370956 6.426206 4.801868 1.870208 2.384974 3.011551 2.175732 2.708995 3.490145 5.622712 6.006045 4.451869 4.803662 3.915572 4.059812 4.463202 0.976965 1.542851 0.000000 3.648146 4.491834 2.902797 3.219365 4.778633 5.498705 4.729689 3.237985 4.344345 5.083985 4.606652 6.837233 7.078640 4.847342 6.813262 2.743230 1.770585 4.507043 3.747763 3.806617 3.324046 3.277567 7.504222 8.160695 6.725184 0.000000 2.777518 3.621328 1.941773 2.623730 3.943441 4.601257 3.991703 3.703511 4.250074 4.529667 4.072051 5.913986 6.207127 4.442112 5.876417 3.012566 2.169953 4.431019 3.783335 3.359892 2.694136 3.052765 6.763709 7.436758 6.041927 0.970816 0.000000 3.719721 4.445926 3.314700 2.994577 4.934293 5.740630 4.974286 3.705559 4.198314 5.444831 5.120282 7.171595 7.453849 5.102167 7.244160 3.228018 2.284563 4.547999 3.895348 4.579361 4.076111 4.026062 7.913594 8.491643 7.116743 0.965974 1.531114 0.000000 BF3H16O8 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1906,1.6573,.369;-.7144,2.9467,.4243;.3718,1.4261,-.923;.7977,1.451,1.3344;-1.2955,.6894,.631;-2.1631,.8116,.1076;-1.0391,-.3099,.5535;3.8269,-1.9917,-.6302;1.5714,-1.2662,2.4323;-.727,-1.7697,.3584;-.2816,-1.746,-.5224;-3.5572,.6757,-.5736;-3.6557,-.3038,-.4928;.0042,-1.9591,.995;-3.4995,.855,-1.5211;3.0148,-1.5194,-.4085;3.2238,-.5597,-.4884;1.5331,-2.0554,1.8773;2.1361,-1.8647,1.1256;.6844,-1.3277,-1.9509;.5545,-.3719,-1.8581;1.5527,-1.4871,-1.5257;-3.4928,-2.0312,-.1549;-3.9954,-2.2905,.6275;-2.5553,-2.0794,.1156;3.2586,1.1946,-.7254;2.3097,1.3821,-.8088;3.5191,1.6287,.0973; 0.6243514 0.4427914 0.3327884 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= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 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= 360 RedAO= T EigKep= 1.92D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 9.23645982e-01 -1.66829342e+00 -3.59916396e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.004316839 0.006669437 0.002468536 0.005274440 -0.010460635 0.001263104 -0.003044475 0.002862612 -0.008894656 -0.007817174 0.001565813 0.004571668 0.001458528 0.000836723 0.000404590 -0.004529240 -0.000922375 0.000810079 0.000461663 -0.003616320 0.000067513 -0.002311054 0.001486119 -0.001061150 -0.000177399 -0.002774784 0.002447706 0.001336344 0.003907020 -0.000198920 -0.000007925 0.000461591 0.000611592 0.002576988 -0.000658839 0.000766300 0.000229874 0.000583966 -0.000154158 0.001639322 0.000052176 -0.000569110 0.000816877 -0.001279073 -0.002488519 0.001721509 0.001732248 0.001063435 -0.000560984 -0.001186967 -0.000208289 -0.000371152 0.002426007 0.001796395 -0.001217310 -0.000086780 -0.003232696 0.001264425 0.002451117 -0.001350748 0.001331273 -0.003782466 -0.001065714 -0.002620817 0.000212875 0.001154304 0.001266891 -0.000264894 -0.001755567 0.002349073 0.001686444 0.002142642 -0.005355964 -0.000243919 0.000713761 -0.001850199 0.001119791 -0.001413209 0.004704167 -0.001195107 -0.001205294 -0.000884519 -0.001581781 0.003316405 0.010460635 0.002770893 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.554050561004 -936.554121942094 -0.000071381090 -936.554122358807 -0.000000416713 -936.554122606835 -0.000000248028 -936.554122634078 -0.000000027242 -936.554122634218 -0.000000000141 -936.554122634378 -0.000000000160 -936.554122634 7 9.334977194737e+02 -4.081134248066e+03 1.280286216101e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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) PT29443.700S Fri May 5 10:52:55 2023 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.920589 -0.405592 -0.421226 -0.419898 -0.922184 0.546396 0.621707 0.344256 0.304052 -0.917669 0.421992 -0.731496 0.435778 0.455366 0.321692 -0.792084 0.448382 -0.676131 0.401718 -0.675982 0.305961 0.397615 -0.675211 0.319806 0.371200 -0.590270 0.309830 0.301403 -0.00000 -24.65786 -24.65051 -24.64953 -19.16716 -19.13636 -19.13485 -19.13209 -19.13166 -19.12995 -19.12635 -19.12429 -6.87265 -1.21033 -1.16663 -1.16478 -1.06806 -1.03156 -1.02617 -1.02524 -1.01614 -1.01321 -1.01065 -1.00099 -0.59955 -0.58062 -0.54930 -0.54535 -0.54275 -0.54049 -0.53611 -0.53389 -0.53038 -0.52526 -0.51142 -0.50108 -0.44467 -0.43820 -0.43226 -0.42320 -0.41942 -0.41659 -0.40787 -0.40318 -0.39846 -0.39342 -0.39193 -0.38090 -0.37845 -0.37311 -0.34056 -0.33558 -0.33228 -0.33042 -0.32745 -0.32328 -0.32162 -0.00644 0.01567 0.02541 0.03041 0.05664 0.06647 0.06931 0.07978 0.09575 0.10613 0.11634 0.11793 0.13063 0.13321 0.13675 0.14344 0.15370 0.15938 0.16021 0.16561 0.17151 0.17336 0.17982 0.18669 0.19178 0.19445 0.20548 0.20990 0.21336 0.22179 0.22200 0.23203 0.24176 0.24197 0.24465 0.25170 0.25510 0.25722 0.26269 0.26355 0.27067 0.27428 0.27804 0.28587 0.28982 0.29239 0.29450 0.30023 0.31374 0.31538 0.31915 0.33357 0.33724 0.34646 0.35287 0.37863 0.38081 0.39789 0.41155 0.41769 0.43402 0.43626 0.44905 0.46846 0.48492 0.49769 0.50962 0.51049 0.51535 0.52881 0.54383 0.55136 0.56049 0.57150 0.57371 0.57877 0.58939 0.59724 0.59928 0.62368 0.63489 0.64415 0.64723 0.67633 0.67887 0.69925 0.71513 0.77026 0.92790 0.93765 0.94625 0.94847 0.95863 0.97366 0.98001 0.99402 0.99747 1.00552 1.00806 1.02068 1.04026 1.04567 1.05963 1.06555 1.08073 1.08302 1.08725 1.09780 1.10386 1.11002 1.11679 1.14024 1.14678 1.17284 1.23528 1.24723 1.25275 1.26909 1.27926 1.28501 1.29438 1.32384 1.32622 1.32970 1.34531 1.34671 1.35265 1.36102 1.37142 1.38074 1.38237 1.40564 1.40692 1.40876 1.41788 1.42977 1.43560 1.44735 1.45154 1.47031 1.48497 1.49391 1.50470 1.51671 1.52576 1.54970 1.56553 1.58241 1.58984 1.61222 1.61878 1.62629 1.63482 1.65747 1.66121 1.68135 1.69222 1.71691 1.73419 1.75167 1.76843 1.79041 1.82907 1.84825 1.87308 1.96343 2.01013 2.01673 2.02405 2.03620 2.04182 2.05268 2.08055 2.13198 2.15601 2.19905 2.24303 2.25932 2.30246 2.32062 2.33536 2.35096 2.35867 2.37480 2.39140 2.39383 2.41554 2.51296 2.55891 2.58324 2.61182 2.62570 2.63920 2.68752 2.70516 2.71775 2.72755 2.73735 2.74962 2.81686 2.82321 2.83432 2.90706 2.93110 3.06728 3.07573 3.08829 3.09122 3.10377 3.10607 3.12105 3.13079 3.14677 3.15224 3.16115 3.16536 3.17645 3.18576 3.22633 3.27471 3.30838 3.30994 3.32054 3.32539 3.33819 3.35189 3.37843 3.46990 3.62433 3.67380 3.69016 3.70798 3.71408 3.72441 3.74180 3.77351 3.79704 3.79874 3.80868 3.81750 3.83131 3.85551 3.87446 3.88734 3.89551 3.90144 3.91065 3.91461 3.93230 3.93316 3.95452 3.96953 3.97575 4.08493 4.23589 4.25381 4.38991 4.63668 4.65554 4.98718 4.99563 5.00906 5.01800 5.03055 5.04519 5.05194 5.10426 5.36055 5.38436 5.38805 5.39636 5.42400 5.46569 5.48383 5.55793 5.62025 5.63949 5.64598 5.66229 5.66382 5.68956 5.70491 5.75089 6.30679 6.32281 6.36726 6.41189 6.41787 6.44123 6.49954 6.58826 6.63954 14.54686 49.86711 49.89112 49.89853 49.90564 49.91208 49.93262 49.93833 49.98414 66.82941 66.83913 66.85127 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.906368 -0.381517 -0.421318 -0.401924 -0.888951 0.557885 0.605668 0.349565 0.305753 -0.889920 0.392830 -0.727851 0.422835 0.452175 0.324140 -0.773861 0.430938 -0.686584 0.399841 -0.659344 0.314152 0.369114 -0.706799 0.319771 0.395757 -0.641806 0.323795 0.309289 -0.00000 7.69786903e-01 -1.38867693e+00 2.82778806e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9566 -3.5297 0.7188 4.0992 -55.1990 -94.5103 -80.5086 2.1154 2.5110 -5.4156 21.5403 -17.7710 -3.7693 2.1154 2.5110 -5.4156 58.0454 -12.3671 15.0529 19.7597 -39.6115 15.4429 -21.8080 16.6194 -5.9129 43.5607 -1838.2640 -1462.5299 -553.9553 -19.6670 -4.4741 33.0696 5.3281 43.5542 -27.4983 -505.3956 -407.7512 -367.1176 -15.6003 -58.6461 0.5936 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.5541226 4.553E-9 9.391E-6 16.0321009,-13.1274391,-2.9046617,2.1118935,0.7723048,4.2024736 C01 [X(B1F3H16O8)] -0.8566075 1.3554274 0.1732039 -0.000002443 -0.000011080 0.000010000 0.000008478 0.000007705 -0.000014084 0.000003416 0.000000150 -0.000019085 0.000015668 -0.000007517 -0.000012677 0.000004782 0.000006413 0.000000892 0.000009509 -0.000010967 -0.000000089 -0.000016209 0.000012166 0.000003408 -0.000011840 -0.000017032 0.000007528 -0.000002728 -0.000011621 0.000000696 -0.000006001 0.000001747 0.000009736 -0.000002287 0.000002171 0.000004484 -0.000002623 0.000017025 0.000001869 0.000005927 0.000011138 0.000006857 0.000003057 -0.000006809 0.000006520 0.000005436 0.000018128 0.000005021 0.000007848 0.000009291 -0.000003936 -0.000001572 -0.000006617 -0.000006091 -0.000015152 -0.000017853 -0.000000053 -0.000016247 -0.000010622 -0.000002719 0.000002231 0.000008003 0.000010724 0.000003122 0.000005238 -0.000004414 0.000002023 -0.000005225 -0.000005315 -0.000008830 0.000013604 0.000010657 -0.000012234 0.000008672 0.000017081 -0.000003132 0.000005040 0.000009427 0.000018246 -0.000007751 -0.000012897 0.000002117 -0.000005547 -0.000009248 0.000009437 -0.000007849 -0.000014292 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2396,-1.6146,.3483;.7998,-2.8835,.4741;-.137,-1.3921,-1.011;-.8862,-1.4557,1.1598;1.2557,-.6079,.7731;2.1945,-.6916,.3815;.9744,.3817,.6632;-3.7291,1.8884,-1.2115;-1.9176,1.219,2.1445;.6371,1.8304,.4308;.3262,1.7984,-.5058;3.6666,-.4959,-.0882;3.7138,.4857,.0103;-.1859,1.9854,.9545;3.7547,-.6679,-1.0347;-2.9402,1.4451,-.8756;-3.0975,.4791,-.9892;-1.8297,2.0145,1.6044;-2.3087,1.8085,.7719;-.4041,1.3578,-2.0618;-.2517,.4068,-1.9551;-1.3306,1.4798,-1.7673;3.4359,2.2023,.3281;3.8084,2.4728,1.1767;2.4678,2.212,.459;-3.0286,-1.2728,-1.2362;-2.0711,-1.4232,-1.1809;-3.389,-1.7247,-.4623; Gaussian 16 GINC-CIBELES2-218 LAMSABHI Optimization 8h2O-BF3/ CONF81 water EM64L-G16RevC.01 78 C1[X(BF3H16O8)] 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2396,-1.6146,.3483;.7998,-2.8835,.4741;-.137,-1.3921,-1.011;-.8862,-1.4557,1.1598;1.2557,-.6079,.7731;2.1945,-.6916,.3815;.9744,.3817,.6632;-3.7291,1.8884,-1.2115;-1.9176,1.219,2.1445;.6371,1.8304,.4308;.3262,1.7984,-.5058;3.6666,-.4959,-.0882;3.7138,.4857,.0103;-.1859,1.9854,.9545;3.7547,-.6679,-1.0347;-2.9402,1.4451,-.8756;-3.0975,.4791,-.9892;-1.8297,2.0145,1.6044;-2.3087,1.8085,.7719;-.4041,1.3578,-2.0618;-.2517,.4068,-1.9551;-1.3306,1.4798,-1.7673;3.4359,2.2023,.3281;3.8084,2.4728,1.1767;2.4678,2.212,.459;-3.0286,-1.2728,-1.2362;-2.0711,-1.4232,-1.1809;-3.389,-1.7247,-.4623; Optimization 8h2O-BF3/ CONF81 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 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 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 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 0 1 0 1 1 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 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 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/8H2O/8h2O-BF3/water/CONF81/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 1 1 1 1 5 5 6 7 8 9 10 10 11 12 12 13 14 16 16 16 17 18 20 20 23 23 26 26 2 3 4 5 6 7 12 10 16 18 11 14 20 13 15 23 18 17 19 22 26 19 21 22 24 25 27 28 1.3928 1.4279 1.3969 1.4921 1.0206 1.0347 1.5575 1.5055 0.9652 0.9656 0.9873 0.9877 1.7745 0.9878 0.966 1.7677 1.7679 0.9854 1.8014 1.8404 1.7706 0.9823 0.969 0.9798 0.9654 0.977 0.9708 0.966 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 8 17 17 19 9 9 14 11 11 21 13 13 24 17 17 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 16 16 16 18 18 18 20 20 20 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 17 19 22 19 22 22 14 19 19 21 22 22 24 25 25 27 28 28 109.5125 112.0437 108.3648 108.8256 110.2153 107.8618 117.5007 115.4619 106.7271 100.7068 104.8224 104.2226 98.0467 111.0563 105.6802 106.2343 120.8068 122.5174 111.0509 95.868 97.6296 106.0596 104.8853 97.9564 94.726 95.4325 103.7529 111.6817 100.9261 105.1791 100.5804 109.6654 104.4721 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 5 5 10 12 10 16 16 16 5 5 10 12 10 16 16 16 6 7 11 13 14 17 19 22 6 7 11 13 14 17 19 22 12 10 20 23 18 26 18 20 12 10 20 23 18 26 18 20 20 13 1 7 1 1 1 1 20 13 1 7 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 177.6102 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.634 166.8026 167.4286 170.8984 170.1951 175.3206 166.4124 166.3111 177.9963 174.7372 178.1568 190.386 186.5806 172.5867 183.4551 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 11 11 7 7 14 14 6 6 15 15 8 8 17 17 22 22 8 8 17 17 19 19 8 8 19 19 22 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 5 5 5 5 5 5 10 10 10 10 12 12 12 12 18 18 18 18 20 20 20 20 23 23 23 23 18 18 18 18 18 18 20 20 20 20 20 20 26 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 9 19 9 19 21 22 21 22 24 25 24 25 9 14 9 14 9 14 11 21 11 21 11 21 27 28 27 28 27 28 48.7042 176.0962 -71.1161 56.2758 170.2017 -62.4063 -48.6296 59.5422 82.7322 -169.096 148.9198 40.2031 17.5468 -91.1698 14.9982 -91.5117 117.5265 11.0166 2.5937 106.4118 -103.2419 0.5763 98.4139 -10.9202 -149.235 101.4309 114.9713 -137.4464 -12.9435 94.6388 -111.0908 -3.5085 131.9672 -133.316 -114.3049 -19.5882 -2.8354 91.8813 158.4092 -93.1364 -64.4385 44.0158 33.3099 141.7642 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00068 0.00103 0.00113 0.00134 0.00175 0.00214 0.00276 0.00398 0.00568 0.00576 0.00641 0.00710 0.00761 0.00818 0.00902 0.00956 0.01001 0.01110 0.01186 0.01227 0.01258 0.01312 0.01384 0.01496 0.01612 0.01701 0.01720 0.01952 0.02078 0.02188 0.02295 0.02313 0.02520 0.02651 0.03033 0.03360 0.03428 0.04197 0.04341 0.04776 0.05522 0.05929 0.06109 0.06281 0.06885 0.07316 0.07535 0.08809 0.08983 0.09551 0.12681 0.13573 0.14906 0.16147 0.19022 0.23101 0.27756 0.29487 0.33730 0.35660 0.36860 0.39751 0.41762 0.43105 0.44508 0.45695 0.45934 0.46309 0.46948 0.49901 0.50794 0.52441 0.52468 0.52536 0.52595 0.52661 0.74487 1.09548 Angle between quadratic step and forces= 70.97 degrees. 1 2 3 0.00094930 0.00000190 0.00000000 0.00000157 0.00000073 0.00000073 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 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 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 2.63203 2.69842 2.63978 2.81964 1.92867 1.95522 2.94334 2.84499 1.82402 1.82469 1.86580 1.86652 3.35328 1.86658 1.82553 3.34043 3.34080 1.86207 3.40420 3.47792 3.34592 1.85621 1.83120 1.85158 1.82436 1.84620 1.83458 1.82543 1.91135 1.95553 1.89132 1.89937 1.92362 1.88254 2.05077 2.01519 1.86274 1.75766 1.82950 1.81903 1.71124 1.93830 1.84447 1.85414 2.10848 2.13833 1.93820 1.67321 1.70396 1.85109 1.83059 1.70966 1.65328 1.66561 1.81083 1.94921 1.76149 1.83572 1.75546 1.91402 1.82338 3.09988 3.08285 2.91125 2.92218 2.98274 2.97046 3.05992 2.90444 2.90268 3.10662 3.04974 3.10942 3.32286 3.25645 3.01221 3.20190 0.85005 3.07346 -1.24121 0.98220 2.97058 -1.08920 -0.84875 1.03921 1.44395 -2.95128 2.59914 0.70168 0.30625 -1.59121 0.26177 -1.59718 2.05122 0.19228 0.04527 1.85724 -1.80191 0.01006 1.71765 -0.19059 -2.60464 1.77030 2.00663 -2.39889 -0.22591 1.65176 -1.93890 -0.06124 2.30326 -2.32680 -1.99500 -0.34188 -0.04949 1.60363 2.76476 -1.62554 -1.12466 0.76822 0.58137 2.47425 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -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 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -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 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00009 -0.00005 -0.00002 -0.00002 0.00009 0.00011 -0.00029 0.00001 -0.00001 0.00002 -0.00002 -0.00021 -0.00002 -0.00001 0.00033 0.00033 0.00002 -0.00061 0.00115 -0.00004 0.00006 -0.00000 -0.00009 0.00001 -0.00000 -0.00000 -0.00000 -0.00004 0.00004 0.00001 0.00000 -0.00002 0.00000 -0.00003 0.00006 0.00013 0.00003 -0.00007 0.00002 0.00017 0.00005 -0.00002 -0.00020 -0.00203 0.00382 -0.00135 -0.00051 0.00036 -0.00035 0.00006 0.00013 0.00029 0.00058 0.00008 -0.00040 -0.00028 -0.00009 0.00042 -0.00054 -0.00003 -0.00013 -0.00013 0.00013 -0.00018 -0.00017 0.00058 0.00026 -0.00090 -0.00016 0.00010 0.00013 0.00000 0.00014 -0.00007 -0.00016 0.00073 -0.00067 -0.00044 -0.00062 -0.00039 -0.00061 -0.00039 -0.00003 0.00001 0.00012 0.00016 0.00065 0.00062 0.00048 0.00045 -0.00030 -0.00033 -0.00032 -0.00035 0.00046 0.00057 0.00050 0.00061 -0.00117 -0.00079 -0.00110 -0.00072 -0.00355 -0.00384 0.00014 -0.00015 0.00072 0.00043 -0.00007 0.00020 0.00088 0.00115 -0.00055 -0.00028 0.00404 0.00414 -0.00030 -0.00020 -0.00003 0.00007 -0.00003 0.00009 -0.00005 -0.00002 -0.00002 0.00009 0.00011 -0.00029 0.00001 -0.00001 0.00002 -0.00002 -0.00021 -0.00002 -0.00001 0.00033 0.00033 0.00002 -0.00061 0.00115 -0.00004 0.00006 -0.00000 -0.00009 0.00001 -0.00000 -0.00000 -0.00000 -0.00004 0.00004 0.00001 0.00000 -0.00002 0.00000 -0.00003 0.00006 0.00013 0.00003 -0.00007 0.00002 0.00017 0.00005 -0.00002 -0.00020 -0.00203 0.00382 -0.00135 -0.00051 0.00036 -0.00035 0.00006 0.00012 0.00029 0.00058 0.00008 -0.00040 -0.00028 -0.00009 0.00042 -0.00054 -0.00003 -0.00013 -0.00013 0.00013 -0.00018 -0.00017 0.00058 0.00026 -0.00090 -0.00016 0.00010 0.00013 0.00000 0.00014 -0.00007 -0.00016 0.00073 -0.00067 -0.00044 -0.00062 -0.00039 -0.00061 -0.00039 -0.00003 0.00001 0.00012 0.00016 0.00065 0.00062 0.00048 0.00045 -0.00030 -0.00033 -0.00032 -0.00035 0.00046 0.00057 0.00050 0.00061 -0.00117 -0.00079 -0.00110 -0.00072 -0.00355 -0.00384 0.00014 -0.00015 0.00072 0.00043 -0.00007 0.00020 0.00088 0.00115 -0.00055 -0.00028 0.00404 0.00414 -0.00030 -0.00020 -0.00003 0.00007 2.63200 2.69851 2.63974 2.81962 1.92865 1.95532 2.94346 2.84471 1.82403 1.82468 1.86582 1.86650 3.35307 1.86656 1.82553 3.34075 3.34113 1.86210 3.40360 3.47907 3.34588 1.85627 1.83119 1.85149 1.82436 1.84619 1.83457 1.82542 1.91132 1.95557 1.89133 1.89937 1.92360 1.88255 2.05074 2.01525 1.86287 1.75769 1.82942 1.81904 1.71140 1.93835 1.84445 1.85394 2.10645 2.14216 1.93685 1.67270 1.70432 1.85074 1.83066 1.70979 1.65357 1.66619 1.81091 1.94881 1.76121 1.83563 1.75588 1.91348 1.82335 3.09975 3.08272 2.91138 2.92200 2.98257 2.97104 3.06018 2.90355 2.90251 3.10673 3.04987 3.10943 3.32300 3.25637 3.01205 3.20263 0.84938 3.07301 -1.24183 0.98180 2.96997 -1.08959 -0.84877 1.03922 1.44407 -2.95113 2.59979 0.70229 0.30673 -1.59076 0.26147 -1.59751 2.05090 0.19193 0.04573 1.85781 -1.80141 0.01067 1.71647 -0.19139 -2.60575 1.76958 2.00308 -2.40273 -0.22577 1.65161 -1.93818 -0.06081 2.30319 -2.32660 -1.99412 -0.34073 -0.05004 1.60335 2.76880 -1.62139 -1.12496 0.76803 0.58134 2.47433 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000004 0.004553 0.000950 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.813203e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 930.8135180236 28 28 28 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) -0.0292530517 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.392810 0.000000 1.427944 2.303811 0.000000 1.396913 2.313380 2.297331 0.000000 1.492090 2.340041 2.395376 2.335876 0.000000 2.162021 2.599603 2.804583 3.268079 1.020606 0.000000 2.150406 3.275371 2.680439 2.661724 1.034658 1.649244 0.000000 5.518515 6.791399 4.868721 4.988734 5.917613 6.654524 5.282749 0.000000 3.988620 5.196668 4.466045 3.031055 3.910014 4.864974 3.355467 3.872003 0.000000 3.468822 4.716955 3.614254 3.694655 2.538743 2.964589 1.505506 4.665185 3.136402 0.000000 3.519286 4.806774 3.263338 3.851408 2.879204 3.237004 1.947743 4.117213 3.520556 0.987341 0.000000 3.631236 3.772922 4.015275 4.817334 2.562526 1.557550 2.929597 7.851302 6.253711 3.854771 4.073922 0.000000 4.073744 4.478643 4.404379 5.123545 2.796412 1.957633 2.818006 7.671825 6.066700 3.383955 3.669528 0.987752 0.000000 3.675349 4.990862 3.908086 3.517607 2.972575 3.627821 2.000742 4.153941 2.236556 0.987721 1.558729 4.699559 4.283461 0.000000 3.894173 3.989566 3.958648 5.193720 3.084889 2.107218 3.422632 7.910326 6.770723 4.255461 4.256451 0.966031 1.557129 5.150273 0.000000 4.579373 5.877621 3.990709 4.095876 4.953642 5.701820 4.338525 0.965229 3.196551 3.827785 3.306171 6.930890 6.780913 3.350711 7.022244 0.000000 4.160371 5.351406 3.502306 3.640238 4.820574 5.590588 4.395532 1.560260 3.429306 4.217814 3.700848 6.893171 6.884282 3.811131 6.947723 0.985368 0.000000 4.362383 5.673019 4.616350 3.623574 4.133787 5.001326 3.378654 3.398908 0.965583 2.737954 3.024478 6.275097 5.967325 1.767873 6.733963 2.776254 3.269826 0.000000 4.288439 5.636189 4.258965 3.581715 4.306274 5.165446 3.581406 2.440865 1.544175 2.965558 2.928363 6.461762 6.212912 2.137978 6.794225 1.801425 2.343348 0.982262 0.000000 3.880457 5.086168 2.955936 4.304318 3.828267 4.113700 3.206043 3.472801 4.472522 2.742376 1.774481 4.888981 4.691626 3.088669 4.738584 2.801185 3.029417 3.988105 3.443981 0.000000 3.103680 4.222897 2.034826 3.684294 3.277944 3.556689 2.891263 3.852286 4.499069 2.917048 2.090727 4.433233 4.426573 3.310907 4.248970 3.077541 3.006115 4.212460 3.692235 0.969027 0.000000 4.064031 5.347995 3.200674 4.169241 4.183434 4.664617 3.525092 2.495744 3.964250 2.970948 2.106663 5.629830 5.440055 2.995748 5.568642 1.840435 2.174618 3.450166 2.740929 0.979815 1.533132 0.000000 4.978395 5.730193 5.241988 5.722994 3.584385 3.149376 3.079806 7.335218 5.738058 2.825226 3.244763 2.739871 1.767677 3.681910 3.193245 6.532688 6.884030 5.421296 5.775116 4.601102 4.694147 5.256616 0.000000 5.488963 6.183452 5.940530 6.121486 4.021126 3.640152 3.559148 7.928336 5.940988 3.320561 3.925700 3.230070 2.306003 4.030037 3.841482 7.128189 7.507176 5.672856 6.166353 5.429189 5.528185 6.005205 0.965408 0.000000 4.429340 5.361540 4.683511 5.019151 3.085307 2.917472 2.370956 6.426206 4.801868 1.870208 2.384974 3.011551 2.175732 2.708995 3.490145 5.622712 6.006045 4.451869 4.803662 3.915572 4.059812 4.463202 0.976965 1.542851 0.000000 3.648146 4.491834 2.902797 3.219365 4.778633 5.498705 4.729689 3.237985 4.344345 5.083985 4.606652 6.837233 7.078640 4.847342 6.813262 2.743230 1.770585 4.507043 3.747763 3.806617 3.324046 3.277567 7.504222 8.160695 6.725184 0.000000 2.777518 3.621328 1.941773 2.623730 3.943441 4.601257 3.991703 3.703511 4.250074 4.529667 4.072051 5.913986 6.207127 4.442112 5.876417 3.012566 2.169953 4.431019 3.783335 3.359892 2.694136 3.052765 6.763709 7.436758 6.041927 0.970816 0.000000 3.719721 4.445926 3.314700 2.994577 4.934293 5.740630 4.974286 3.705559 4.198314 5.444831 5.120282 7.171595 7.453849 5.102167 7.244160 3.228018 2.284563 4.547999 3.895348 4.579361 4.076111 4.026062 7.913594 8.491643 7.116743 0.965974 1.531114 0.000000 BF3H16O8 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1906,1.6573,.369;-.7144,2.9467,.4243;.3718,1.4261,-.923;.7977,1.451,1.3344;-1.2955,.6894,.631;-2.1631,.8116,.1076;-1.0391,-.3099,.5535;3.8269,-1.9917,-.6302;1.5714,-1.2662,2.4323;-.727,-1.7697,.3584;-.2816,-1.746,-.5224;-3.5572,.6757,-.5736;-3.6557,-.3038,-.4928;.0042,-1.9591,.995;-3.4995,.855,-1.5211;3.0148,-1.5194,-.4085;3.2238,-.5597,-.4884;1.5331,-2.0554,1.8773;2.1361,-1.8647,1.1256;.6844,-1.3277,-1.9509;.5545,-.3719,-1.8581;1.5527,-1.4871,-1.5257;-3.4928,-2.0312,-.1549;-3.9954,-2.2905,.6275;-2.5553,-2.0794,.1156;3.2586,1.1946,-.7254;2.3097,1.3821,-.8088;3.5191,1.6287,.0973; 0.6243514 0.4427914 0.3327884 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= 360 RedAO= T EigKep= 1.92D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.554122634381 -936.554122634 1 9.334976984593e+02 -4.081134235774e+03 1.280286224822e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8723 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= 84 IRICut= 210 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.96D-14 1.15D-09 XBig12= 3.92D+01 9.15D-01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.96D-14 1.15D-09 XBig12= 2.16D+00 1.54D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 3.83D-02 2.11D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 1.20D-04 1.03D-03. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 2.15D-07 3.42D-05. 59 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 2.69D-10 1.03D-06. 7 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 2.30D-13 4.40D-08. 3 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 2.51D-16 2.47D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 489 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 107.227 -1.469 104.866 2.090 -1.352 100.349 100.083 -2.117 98.462 1.994 -0.939 95.650 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7585.700S Fri May 5 11:08:46 2023 -24.65786 -24.65051 -24.64953 -19.16716 -19.13636 -19.13485 -19.13209 -19.13166 -19.12995 -19.12635 -19.12429 -6.87265 -1.21033 -1.16663 -1.16478 -1.06806 -1.03156 -1.02617 -1.02524 -1.01614 -1.01321 -1.01065 -1.00099 -0.59955 -0.58062 -0.54930 -0.54535 -0.54275 -0.54049 -0.53611 -0.53389 -0.53038 -0.52526 -0.51142 -0.50108 -0.44467 -0.43820 -0.43226 -0.42320 -0.41942 -0.41659 -0.40787 -0.40318 -0.39846 -0.39342 -0.39193 -0.38090 -0.37845 -0.37311 -0.34056 -0.33557 -0.33228 -0.33042 -0.32745 -0.32328 -0.32162 -0.00644 0.01567 0.02541 0.03041 0.05664 0.06647 0.06931 0.07978 0.09575 0.10613 0.11634 0.11793 0.13063 0.13321 0.13675 0.14344 0.15370 0.15938 0.16021 0.16561 0.17151 0.17336 0.17982 0.18669 0.19178 0.19445 0.20548 0.20990 0.21336 0.22179 0.22200 0.23203 0.24176 0.24197 0.24465 0.25170 0.25510 0.25722 0.26269 0.26355 0.27067 0.27428 0.27804 0.28587 0.28982 0.29239 0.29450 0.30023 0.31374 0.31538 0.31915 0.33357 0.33724 0.34646 0.35287 0.37863 0.38081 0.39789 0.41155 0.41769 0.43402 0.43626 0.44905 0.46846 0.48492 0.49769 0.50962 0.51049 0.51535 0.52881 0.54383 0.55136 0.56049 0.57150 0.57371 0.57877 0.58939 0.59724 0.59928 0.62368 0.63489 0.64415 0.64723 0.67633 0.67887 0.69925 0.71513 0.77026 0.92790 0.93765 0.94625 0.94847 0.95863 0.97366 0.98001 0.99402 0.99747 1.00552 1.00806 1.02068 1.04026 1.04567 1.05963 1.06555 1.08073 1.08302 1.08725 1.09780 1.10386 1.11002 1.11679 1.14024 1.14678 1.17284 1.23528 1.24723 1.25275 1.26909 1.27926 1.28501 1.29438 1.32384 1.32622 1.32970 1.34531 1.34671 1.35265 1.36102 1.37142 1.38074 1.38237 1.40564 1.40692 1.40876 1.41788 1.42977 1.43560 1.44735 1.45154 1.47031 1.48497 1.49391 1.50470 1.51671 1.52576 1.54970 1.56553 1.58241 1.58984 1.61222 1.61878 1.62629 1.63482 1.65747 1.66121 1.68135 1.69222 1.71691 1.73419 1.75167 1.76843 1.79041 1.82907 1.84825 1.87308 1.96343 2.01013 2.01673 2.02405 2.03620 2.04182 2.05268 2.08055 2.13198 2.15601 2.19905 2.24303 2.25932 2.30246 2.32062 2.33536 2.35096 2.35867 2.37480 2.39140 2.39383 2.41554 2.51296 2.55891 2.58324 2.61182 2.62570 2.63920 2.68752 2.70516 2.71775 2.72755 2.73735 2.74962 2.81686 2.82321 2.83432 2.90706 2.93110 3.06728 3.07573 3.08829 3.09122 3.10377 3.10607 3.12105 3.13079 3.14677 3.15224 3.16115 3.16536 3.17645 3.18576 3.22633 3.27471 3.30838 3.30994 3.32054 3.32539 3.33819 3.35189 3.37843 3.46990 3.62433 3.67380 3.69016 3.70798 3.71408 3.72441 3.74180 3.77352 3.79704 3.79874 3.80868 3.81750 3.83131 3.85551 3.87446 3.88734 3.89551 3.90144 3.91065 3.91461 3.93230 3.93316 3.95452 3.96953 3.97575 4.08493 4.23589 4.25381 4.38991 4.63668 4.65554 4.98718 4.99563 5.00906 5.01800 5.03055 5.04519 5.05194 5.10426 5.36055 5.38436 5.38805 5.39636 5.42400 5.46569 5.48383 5.55793 5.62025 5.63950 5.64598 5.66229 5.66382 5.68956 5.70491 5.75089 6.30679 6.32281 6.36726 6.41189 6.41787 6.44123 6.49954 6.58826 6.63954 14.54685 49.86711 49.89112 49.89853 49.90564 49.91208 49.93262 49.93833 49.98414 66.82941 66.83913 66.85127 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.906367 -0.381517 -0.421317 -0.401923 -0.888951 0.557885 0.605668 0.349565 0.305753 -0.889920 0.392830 -0.727850 0.422835 0.452174 0.324140 -0.773861 0.430938 -0.686584 0.399841 -0.659344 0.314152 0.369114 -0.706799 0.319771 0.395757 -0.641806 0.323795 0.309289 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 23 26 B F F F O O O O O O O O 0.906367 -0.381517 -0.421317 -0.401923 0.274602 -0.044915 0.019125 0.006641 0.019010 0.023922 0.008729 -0.008723 -0.00000 7.69786521e-01 -1.38867672e+00 2.82779372e-01 1.07227221e+02 -1.46865327e+00 1.04865998e+02 2.08980998e+00 -1.35196938e+00 1.00348671e+02 -6.0564 -0.0003 0.0009 0.0012 9.1742 16.9529 30.3925 32.0941 40.1130 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.1450 31.5110 39.7371 53.3162 54.7989 59.6602 67.2469 81.1442 88.6835 97.0537 98.5973 132.7271 149.2469 176.5654 195.2205 204.6684 213.0659 218.4690 227.1797 234.9794 237.2624 240.2118 249.8793 289.1911 294.9796 322.8564 340.4162 372.4081 376.6985 388.7540 398.5798 415.3530 439.9672 478.2177 487.7124 499.3328 508.9936 520.1664 561.2837 590.2254 597.2886 710.4501 736.6632 744.8889 783.5633 795.5142 841.0381 855.2294 923.7302 965.3713 994.2979 1045.8239 1188.7795 1290.0742 1597.9555 1610.1825 1613.6848 1619.1407 1626.5967 1652.1400 1672.0011 1741.4727 2442.1585 2737.0535 3342.7745 3351.8035 3358.3135 3378.1923 3463.1896 3521.0697 3577.4519 3708.9371 3758.2169 3819.6858 3823.8763 3828.1402 3828.8006 3829.8080 6.1063 6.1403 5.8681 5.3151 6.6329 6.9135 6.2777 5.2749 6.5501 6.4885 9.3273 5.6026 6.9460 2.3761 4.4732 5.3156 2.9284 1.3439 5.4368 2.7971 2.4893 2.1032 2.0009 2.3153 1.7185 1.1204 5.0900 1.7649 1.5285 1.2922 1.1801 1.0895 1.1695 1.7789 1.2484 2.9991 6.2102 2.6175 1.0910 1.0441 1.0321 1.0517 5.3264 1.1489 1.0413 1.0400 1.0707 1.0972 8.7383 1.3088 3.6413 5.2981 1.0793 1.1606 1.0770 1.0765 1.0763 1.0710 1.0722 1.0734 1.0701 1.0662 1.1169 1.0666 1.0653 1.0741 1.0612 1.0636 1.0652 1.0621 1.0601 1.0540 1.0670 1.0665 1.0671 1.0690 1.0716 1.0696 0.0033 0.0036 0.0055 0.0089 0.0117 0.0145 0.0167 0.0205 0.0304 0.0360 0.0534 0.0582 0.0912 0.0436 0.1004 0.1312 0.0783 0.0378 0.1653 0.0910 0.0826 0.0715 0.0736 0.1141 0.0881 0.0688 0.3475 0.1442 0.1278 0.1151 0.1105 0.1107 0.1334 0.2397 0.1750 0.4406 0.9479 0.4173 0.2025 0.2143 0.2169 0.3128 1.7030 0.3756 0.3767 0.3878 0.4462 0.4728 4.3931 0.7186 2.1210 3.4142 0.8987 1.1380 1.6203 1.6444 1.6513 1.6543 1.6715 1.7263 1.7626 1.9052 3.9246 4.7076 7.0138 7.1094 7.0519 7.1513 7.5271 7.7586 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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) 0 1-A -936.5541226 2.976E-9 9.392E-6 0.2092312 0.2335113 -936.3206114 -936.3196672 -936.3991684 16.032098,-13.1274364,-2.9046616,2.1118914,0.7723066,4.2024743 C01 [X(B1F3H16O8)] -0.8566072 1.3554272 0.1732045 2.3762013 0.1007491 0.0113258 0.0788128 2.3820419 -0.0214082 0.1294916 -0.01576 2.2892807 -0.7040312 0.2413491 -0.0275519 0.2374812 -1.2289314 0.0759493 -0.0401577 0.0568851 -0.5869638 -0.8388592 0.0092535 -0.2334312 0.0293409 -0.7038719 0.1431797 -0.2809799 0.1403049 -1.2514588 -1.0762033 0.0120248 0.3239807 0.0381306 -0.6059153 -0.0285342 0.2999065 -0.025427 -0.8278317 -1.5863642 -0.1583339 0.0466306 -0.0903641 -1.5973628 -0.0391023 0.0576623 -0.021462 -0.7733508 1.5300363 0.0670375 -0.3427608 0.0187706 0.3486344 -0.0324128 -0.3857608 -0.0514677 0.525722 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0.3845973 0.0695389 0.0066939 0.0605804 0.3389167 107.8090247|-1.5303148|104.7317779|-1.0575812|1.1034768|99.9010883 -0.000002482 -0.000011110 0.000009958 0.000008492 0.000007683 -0.000014081 0.000003412 0.000000160 -0.000019101 0.000015647 -0.000007514 -0.000012653 0.000004840 0.000006448 0.000000920 0.000009508 -0.000010978 -0.000000084 -0.000016218 0.000012188 0.000003408 -0.000011795 -0.000017067 0.000007550 -0.000002730 -0.000011627 0.000000703 -0.000006092 0.000001710 0.000009705 -0.000002260 0.000002196 0.000004570 -0.000002640 0.000017101 0.000001811 0.000005939 0.000011037 0.000006841 0.000003137 -0.000006805 0.000006474 0.000005440 0.000018143 0.000005086 0.000007800 0.000009241 -0.000003963 -0.000001573 -0.000006520 -0.000006085 -0.000015156 -0.000017846 -0.000000034 -0.000016252 -0.000010622 -0.000002735 0.000002244 0.000008007 0.000010697 0.000003126 0.000005225 -0.000004412 0.000002003 -0.000005219 -0.000005305 -0.000008800 0.000013620 0.000010621 -0.000012214 0.000008679 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EM64L-G16RevC.01 78 C1[X(BF3H16O8)] 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2396,-1.6146,.3483;.7998,-2.8835,.4741;-.137,-1.3921,-1.011;-.8862,-1.4557,1.1598;1.2557,-.6079,.7731;2.1945,-.6916,.3815;.9744,.3817,.6632;-3.7291,1.8884,-1.2115;-1.9176,1.219,2.1445;.6371,1.8304,.4308;.3262,1.7984,-.5058;3.6666,-.4959,-.0882;3.7138,.4857,.0103;-.1859,1.9854,.9545;3.7547,-.6679,-1.0347;-2.9402,1.4451,-.8756;-3.0975,.4791,-.9892;-1.8297,2.0145,1.6044;-2.3087,1.8085,.7719;-.4041,1.3578,-2.0618;-.2517,.4068,-1.9551;-1.3306,1.4798,-1.7673;3.4359,2.2023,.3281;3.8084,2.4728,1.1767;2.4678,2.212,.459;-3.0286,-1.2728,-1.2362;-2.0711,-1.4232,-1.1809;-3.389,-1.7247,-.4623; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CON #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 8h2O-BF3/ CONF81 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 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 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 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 0 1 0 1 1 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 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 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 372 A 360 A 360 560 372 56 56 930.8135180235 28 28 28 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) -0.0292530517 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.392810 0.000000 1.427944 2.303811 0.000000 1.396913 2.313380 2.297331 0.000000 1.492090 2.340041 2.395376 2.335876 0.000000 2.162021 2.599603 2.804583 3.268079 1.020606 0.000000 2.150406 3.275371 2.680439 2.661724 1.034658 1.649244 0.000000 5.518515 6.791399 4.868721 4.988734 5.917613 6.654524 5.282749 0.000000 3.988620 5.196668 4.466045 3.031055 3.910014 4.864974 3.355467 3.872003 0.000000 3.468822 4.716955 3.614254 3.694655 2.538743 2.964589 1.505506 4.665185 3.136402 0.000000 3.519286 4.806774 3.263338 3.851408 2.879204 3.237004 1.947743 4.117213 3.520556 0.987341 0.000000 3.631236 3.772922 4.015275 4.817334 2.562526 1.557550 2.929597 7.851302 6.253711 3.854771 4.073922 0.000000 4.073744 4.478643 4.404379 5.123545 2.796412 1.957633 2.818006 7.671825 6.066700 3.383955 3.669528 0.987752 0.000000 3.675349 4.990862 3.908086 3.517607 2.972575 3.627821 2.000742 4.153941 2.236556 0.987721 1.558729 4.699559 4.283461 0.000000 3.894173 3.989566 3.958648 5.193720 3.084889 2.107218 3.422632 7.910326 6.770723 4.255461 4.256451 0.966031 1.557129 5.150273 0.000000 4.579373 5.877621 3.990709 4.095876 4.953642 5.701820 4.338525 0.965229 3.196551 3.827785 3.306171 6.930890 6.780913 3.350711 7.022244 0.000000 4.160371 5.351406 3.502306 3.640238 4.820574 5.590588 4.395532 1.560260 3.429306 4.217814 3.700848 6.893171 6.884282 3.811131 6.947723 0.985368 0.000000 4.362383 5.673019 4.616350 3.623574 4.133787 5.001326 3.378654 3.398908 0.965583 2.737954 3.024478 6.275097 5.967325 1.767873 6.733963 2.776254 3.269826 0.000000 4.288439 5.636189 4.258965 3.581715 4.306274 5.165446 3.581406 2.440865 1.544175 2.965558 2.928363 6.461762 6.212912 2.137978 6.794225 1.801425 2.343348 0.982262 0.000000 3.880457 5.086168 2.955936 4.304318 3.828267 4.113700 3.206043 3.472801 4.472522 2.742376 1.774481 4.888981 4.691626 3.088669 4.738584 2.801185 3.029417 3.988105 3.443981 0.000000 3.103680 4.222897 2.034826 3.684294 3.277944 3.556689 2.891263 3.852286 4.499069 2.917048 2.090727 4.433233 4.426573 3.310907 4.248970 3.077541 3.006115 4.212460 3.692235 0.969027 0.000000 4.064031 5.347995 3.200674 4.169241 4.183434 4.664617 3.525092 2.495744 3.964250 2.970948 2.106663 5.629830 5.440055 2.995748 5.568642 1.840435 2.174618 3.450166 2.740929 0.979815 1.533132 0.000000 4.978395 5.730193 5.241988 5.722994 3.584385 3.149376 3.079806 7.335218 5.738058 2.825226 3.244763 2.739871 1.767677 3.681910 3.193245 6.532688 6.884030 5.421296 5.775116 4.601102 4.694147 5.256616 0.000000 5.488963 6.183452 5.940530 6.121486 4.021126 3.640152 3.559148 7.928336 5.940988 3.320561 3.925700 3.230070 2.306003 4.030037 3.841482 7.128189 7.507176 5.672856 6.166353 5.429189 5.528185 6.005205 0.965408 0.000000 4.429340 5.361540 4.683511 5.019151 3.085307 2.917472 2.370956 6.426206 4.801868 1.870208 2.384974 3.011551 2.175732 2.708995 3.490145 5.622712 6.006045 4.451869 4.803662 3.915572 4.059812 4.463202 0.976965 1.542851 0.000000 3.648146 4.491834 2.902797 3.219365 4.778633 5.498705 4.729689 3.237985 4.344345 5.083985 4.606652 6.837233 7.078640 4.847342 6.813262 2.743230 1.770585 4.507043 3.747763 3.806617 3.324046 3.277567 7.504222 8.160695 6.725184 0.000000 2.777518 3.621328 1.941773 2.623730 3.943441 4.601257 3.991703 3.703511 4.250074 4.529667 4.072051 5.913986 6.207127 4.442112 5.876417 3.012566 2.169953 4.431019 3.783335 3.359892 2.694136 3.052765 6.763709 7.436758 6.041927 0.970816 0.000000 3.719721 4.445926 3.314700 2.994577 4.934293 5.740630 4.974286 3.705559 4.198314 5.444831 5.120282 7.171595 7.453849 5.102167 7.244160 3.228018 2.284563 4.547999 3.895348 4.579361 4.076111 4.026062 7.913594 8.491643 7.116743 0.965974 1.531114 0.000000 BF3H16O8 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1906,1.6573,.369;-.7144,2.9467,.4243;.3718,1.4261,-.923;.7977,1.451,1.3344;-1.2955,.6894,.631;-2.1631,.8116,.1076;-1.0391,-.3099,.5535;3.8269,-1.9917,-.6302;1.5714,-1.2662,2.4323;-.727,-1.7697,.3584;-.2816,-1.746,-.5224;-3.5572,.6757,-.5736;-3.6557,-.3038,-.4928;.0042,-1.9591,.995;-3.4995,.855,-1.5211;3.0148,-1.5194,-.4085;3.2238,-.5597,-.4884;1.5331,-2.0554,1.8773;2.1361,-1.8647,1.1256;.6844,-1.3277,-1.9509;.5545,-.3719,-1.8581;1.5527,-1.4871,-1.5257;-3.4928,-2.0312,-.1549;-3.9954,-2.2905,.6275;-2.5553,-2.0794,.1156;3.2586,1.1946,-.7254;2.3097,1.3821,-.8088;3.5191,1.6287,.0973; 0.6243514 0.4427914 0.3327884 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= 360 RedAO= T EigKep= 1.92D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.554122634394 -936.554122634 1 9.334977290205e+02 -4.081134248532e+03 1.280286207020e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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. PT106S Fri May 5 11:09:00 2023 -24.65786 -24.65051 -24.64953 -19.16716 -19.13636 -19.13485 -19.13209 -19.13166 -19.12995 -19.12635 -19.12429 -6.87265 -1.21033 -1.16663 -1.16478 -1.06806 -1.03156 -1.02617 -1.02524 -1.01614 -1.01321 -1.01065 -1.00099 -0.59955 -0.58062 -0.54930 -0.54535 -0.54275 -0.54049 -0.53611 -0.53389 -0.53038 -0.52526 -0.51142 -0.50108 -0.44467 -0.43820 -0.43226 -0.42320 -0.41942 -0.41659 -0.40787 -0.40318 -0.39846 -0.39342 -0.39193 -0.38090 -0.37845 -0.37311 -0.34056 -0.33558 -0.33228 -0.33042 -0.32745 -0.32328 -0.32162 -0.00644 0.01567 0.02541 0.03041 0.05664 0.06647 0.06931 0.07978 0.09575 0.10613 0.11634 0.11793 0.13063 0.13321 0.13675 0.14344 0.15370 0.15938 0.16021 0.16561 0.17151 0.17336 0.17982 0.18669 0.19178 0.19445 0.20548 0.20990 0.21336 0.22179 0.22200 0.23203 0.24176 0.24197 0.24465 0.25170 0.25510 0.25722 0.26269 0.26355 0.27067 0.27428 0.27804 0.28587 0.28982 0.29239 0.29450 0.30023 0.31374 0.31538 0.31915 0.33357 0.33724 0.34646 0.35287 0.37863 0.38081 0.39789 0.41155 0.41769 0.43402 0.43626 0.44905 0.46846 0.48492 0.49769 0.50962 0.51049 0.51535 0.52881 0.54383 0.55136 0.56049 0.57150 0.57371 0.57877 0.58939 0.59724 0.59928 0.62368 0.63489 0.64415 0.64723 0.67633 0.67887 0.69925 0.71513 0.77026 0.92790 0.93765 0.94625 0.94847 0.95863 0.97366 0.98001 0.99402 0.99747 1.00552 1.00806 1.02068 1.04026 1.04567 1.05963 1.06555 1.08073 1.08302 1.08725 1.09780 1.10386 1.11002 1.11679 1.14024 1.14678 1.17284 1.23528 1.24723 1.25275 1.26909 1.27926 1.28501 1.29438 1.32384 1.32622 1.32970 1.34531 1.34671 1.35265 1.36102 1.37142 1.38074 1.38237 1.40564 1.40692 1.40876 1.41788 1.42977 1.43560 1.44735 1.45154 1.47031 1.48497 1.49391 1.50470 1.51671 1.52576 1.54970 1.56553 1.58241 1.58984 1.61222 1.61878 1.62629 1.63482 1.65747 1.66121 1.68135 1.69222 1.71691 1.73419 1.75167 1.76843 1.79041 1.82907 1.84825 1.87308 1.96343 2.01013 2.01673 2.02405 2.03620 2.04182 2.05268 2.08055 2.13198 2.15601 2.19905 2.24303 2.25932 2.30246 2.32062 2.33536 2.35096 2.35867 2.37480 2.39140 2.39383 2.41554 2.51296 2.55891 2.58324 2.61182 2.62570 2.63920 2.68752 2.70516 2.71775 2.72755 2.73735 2.74962 2.81686 2.82321 2.83432 2.90706 2.93110 3.06728 3.07573 3.08829 3.09122 3.10377 3.10607 3.12105 3.13079 3.14677 3.15224 3.16115 3.16536 3.17645 3.18576 3.22633 3.27471 3.30838 3.30994 3.32054 3.32539 3.33819 3.35189 3.37843 3.46990 3.62433 3.67380 3.69016 3.70798 3.71408 3.72441 3.74180 3.77351 3.79704 3.79874 3.80868 3.81750 3.83131 3.85551 3.87446 3.88734 3.89551 3.90144 3.91065 3.91461 3.93230 3.93316 3.95451 3.96953 3.97575 4.08493 4.23589 4.25381 4.38991 4.63668 4.65554 4.98718 4.99563 5.00906 5.01800 5.03055 5.04519 5.05194 5.10426 5.36055 5.38436 5.38805 5.39637 5.42400 5.46569 5.48383 5.55793 5.62025 5.63949 5.64598 5.66229 5.66382 5.68956 5.70491 5.75089 6.30679 6.32281 6.36726 6.41189 6.41787 6.44123 6.49954 6.58826 6.63954 14.54686 49.86711 49.89112 49.89853 49.90564 49.91208 49.93262 49.93833 49.98414 66.82941 66.83912 66.85127 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.906368 -0.381518 -0.421318 -0.401924 -0.888951 0.557885 0.605668 0.349565 0.305753 -0.889920 0.392830 -0.727851 0.422835 0.452175 0.324140 -0.773862 0.430938 -0.686584 0.399841 -0.659344 0.314152 0.369114 -0.706798 0.319771 0.395757 -0.641806 0.323795 0.309289 -0.00000 1.9566 -3.5297 0.7188 4.0992 -55.1990 -94.5103 -80.5086 2.1154 2.5110 -5.4156 21.5403 -17.7710 -3.7693 2.1154 2.5110 -5.4156 58.0454 -12.3671 15.0529 19.7597 -39.6115 15.4429 -21.8080 16.6194 -5.9129 43.5607 -1838.2638 -1462.5299 -553.9553 -19.6671 -4.4740 33.0696 5.3281 43.5542 -27.4983 -505.3955 -407.7512 -367.1176 -15.6003 -58.6461 0.5936 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-218 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF81 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5541226 RMSD=4.029e-09 Dipole=-0.8566076,1.3554277,0.1732036 Quadrupole=16.0321021,-13.127441,-2.9046611,2.111895,0.7723038,4.2024726 PG=C01 [X(B1F3H16O8)] 0 0.2396376949 -1.614555027 0.3482597204 0 0.7998419612 -2.8835167795 0.4740596216 0 -0.1370373263 -1.3920983288 -1.0110239153 0 -0.8862171572 -1.4556825461 1.1597863347 0 1.2557419663 -0.6078764057 0.7730689215 0 2.1944961735 -0.6916459031 0.3814569304 0 0.9744473453 0.3817257753 0.6631641009 0 -3.7290802405 1.8883725638 -1.2114782589 0 -1.9175611524 1.2189980669 2.1445223609 0 0.6371011178 1.8304319562 0.430794132 0 0.3262051843 1.7984349632 -0.5057753663 0 3.6666053498 -0.4959457698 -0.0881784765 0 3.7138175803 0.4857474694 0.0103312439 0 -0.1858791827 1.985385906 0.9545177558 0 3.754732728 -0.6679041115 -1.0346878885 0 -2.9401660303 1.4451342121 -0.875590333 0 -3.0975104401 0.4790702874 -0.9892241038 0 -1.8297164444 2.0145377495 1.6043830764 0 -2.3086886344 1.8084907665 0.7719355207 0 -0.4040633352 1.3578174209 -2.0618429035 0 -0.2517083196 0.4068138224 -1.9551016339 0 -1.3305788743 1.4797914719 -1.7673459734 0 3.4358689933 2.2022646758 0.3281291296 0 3.8084020607 2.4727846945 1.1766868843 0 2.46776044 2.2119647231 0.4590226563 0 -3.0286263777 -1.2728452666 -1.236244158 0 -2.0711136961 -1.4231537339 -1.1809230544 0 -3.3890332514 -1.7246882628 -0.462260838 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2396,-1.6146,.3483;.7998,-2.8835,.4741;-.137,-1.3921,-1.011;-.8862,-1.4557,1.1598;1.2557,-.6079,.7731;2.1945,-.6916,.3815;.9744,.3817,.6632;-3.7291,1.8884,-1.2115;-1.9176,1.219,2.1445;.6371,1.8304,.4308;.3262,1.7984,-.5058;3.6666,-.4959,-.0882;3.7138,.4857,.0103;-.1859,1.9854,.9545;3.7547,-.6679,-1.0347;-2.9402,1.4451,-.8756;-3.0975,.4791,-.9892;-1.8297,2.0145,1.6044;-2.3087,1.8085,.7719;-.4041,1.3578,-2.0618;-.2517,.4068,-1.9551;-1.3306,1.4798,-1.7673;3.4359,2.2023,.3281;3.8084,2.4728,1.1767;2.4678,2.212,.459;-3.0286,-1.2728,-1.2362;-2.0711,-1.4232,-1.1809;-3.389,-1.7247,-.4623; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CON #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 8h2O-BF3/ CONF81 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 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 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 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 0 1 0 1 1 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 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 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 372 A 360 A 360 560 372 56 56 930.8135180235 28 28 28 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) -0.0292530517 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.392810 0.000000 1.427944 2.303811 0.000000 1.396913 2.313380 2.297331 0.000000 1.492090 2.340041 2.395376 2.335876 0.000000 2.162021 2.599603 2.804583 3.268079 1.020606 0.000000 2.150406 3.275371 2.680439 2.661724 1.034658 1.649244 0.000000 5.518515 6.791399 4.868721 4.988734 5.917613 6.654524 5.282749 0.000000 3.988620 5.196668 4.466045 3.031055 3.910014 4.864974 3.355467 3.872003 0.000000 3.468822 4.716955 3.614254 3.694655 2.538743 2.964589 1.505506 4.665185 3.136402 0.000000 3.519286 4.806774 3.263338 3.851408 2.879204 3.237004 1.947743 4.117213 3.520556 0.987341 0.000000 3.631236 3.772922 4.015275 4.817334 2.562526 1.557550 2.929597 7.851302 6.253711 3.854771 4.073922 0.000000 4.073744 4.478643 4.404379 5.123545 2.796412 1.957633 2.818006 7.671825 6.066700 3.383955 3.669528 0.987752 0.000000 3.675349 4.990862 3.908086 3.517607 2.972575 3.627821 2.000742 4.153941 2.236556 0.987721 1.558729 4.699559 4.283461 0.000000 3.894173 3.989566 3.958648 5.193720 3.084889 2.107218 3.422632 7.910326 6.770723 4.255461 4.256451 0.966031 1.557129 5.150273 0.000000 4.579373 5.877621 3.990709 4.095876 4.953642 5.701820 4.338525 0.965229 3.196551 3.827785 3.306171 6.930890 6.780913 3.350711 7.022244 0.000000 4.160371 5.351406 3.502306 3.640238 4.820574 5.590588 4.395532 1.560260 3.429306 4.217814 3.700848 6.893171 6.884282 3.811131 6.947723 0.985368 0.000000 4.362383 5.673019 4.616350 3.623574 4.133787 5.001326 3.378654 3.398908 0.965583 2.737954 3.024478 6.275097 5.967325 1.767873 6.733963 2.776254 3.269826 0.000000 4.288439 5.636189 4.258965 3.581715 4.306274 5.165446 3.581406 2.440865 1.544175 2.965558 2.928363 6.461762 6.212912 2.137978 6.794225 1.801425 2.343348 0.982262 0.000000 3.880457 5.086168 2.955936 4.304318 3.828267 4.113700 3.206043 3.472801 4.472522 2.742376 1.774481 4.888981 4.691626 3.088669 4.738584 2.801185 3.029417 3.988105 3.443981 0.000000 3.103680 4.222897 2.034826 3.684294 3.277944 3.556689 2.891263 3.852286 4.499069 2.917048 2.090727 4.433233 4.426573 3.310907 4.248970 3.077541 3.006115 4.212460 3.692235 0.969027 0.000000 4.064031 5.347995 3.200674 4.169241 4.183434 4.664617 3.525092 2.495744 3.964250 2.970948 2.106663 5.629830 5.440055 2.995748 5.568642 1.840435 2.174618 3.450166 2.740929 0.979815 1.533132 0.000000 4.978395 5.730193 5.241988 5.722994 3.584385 3.149376 3.079806 7.335218 5.738058 2.825226 3.244763 2.739871 1.767677 3.681910 3.193245 6.532688 6.884030 5.421296 5.775116 4.601102 4.694147 5.256616 0.000000 5.488963 6.183452 5.940530 6.121486 4.021126 3.640152 3.559148 7.928336 5.940988 3.320561 3.925700 3.230070 2.306003 4.030037 3.841482 7.128189 7.507176 5.672856 6.166353 5.429189 5.528185 6.005205 0.965408 0.000000 4.429340 5.361540 4.683511 5.019151 3.085307 2.917472 2.370956 6.426206 4.801868 1.870208 2.384974 3.011551 2.175732 2.708995 3.490145 5.622712 6.006045 4.451869 4.803662 3.915572 4.059812 4.463202 0.976965 1.542851 0.000000 3.648146 4.491834 2.902797 3.219365 4.778633 5.498705 4.729689 3.237985 4.344345 5.083985 4.606652 6.837233 7.078640 4.847342 6.813262 2.743230 1.770585 4.507043 3.747763 3.806617 3.324046 3.277567 7.504222 8.160695 6.725184 0.000000 2.777518 3.621328 1.941773 2.623730 3.943441 4.601257 3.991703 3.703511 4.250074 4.529667 4.072051 5.913986 6.207127 4.442112 5.876417 3.012566 2.169953 4.431019 3.783335 3.359892 2.694136 3.052765 6.763709 7.436758 6.041927 0.970816 0.000000 3.719721 4.445926 3.314700 2.994577 4.934293 5.740630 4.974286 3.705559 4.198314 5.444831 5.120282 7.171595 7.453849 5.102167 7.244160 3.228018 2.284563 4.547999 3.895348 4.579361 4.076111 4.026062 7.913594 8.491643 7.116743 0.965974 1.531114 0.000000 BF3H16O8 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1906,1.6573,.369;-.7144,2.9467,.4243;.3718,1.4261,-.923;.7977,1.451,1.3344;-1.2955,.6894,.631;-2.1631,.8116,.1076;-1.0391,-.3099,.5535;3.8269,-1.9917,-.6302;1.5714,-1.2662,2.4323;-.727,-1.7697,.3584;-.2816,-1.746,-.5224;-3.5572,.6757,-.5736;-3.6557,-.3038,-.4928;.0042,-1.9591,.995;-3.4995,.855,-1.5211;3.0148,-1.5194,-.4085;3.2238,-.5597,-.4884;1.5331,-2.0554,1.8773;2.1361,-1.8647,1.1256;.6844,-1.3277,-1.9509;.5545,-.3719,-1.8581;1.5527,-1.4871,-1.5257;-3.4928,-2.0312,-.1549;-3.9954,-2.2905,.6275;-2.5553,-2.0794,.1156;3.2586,1.1946,-.7254;2.3097,1.3821,-.8088;3.5191,1.6287,.0973; 0.6243514 0.4427914 0.3327884 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= 360 RedAO= T EigKep= 1.92D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.554122634394 -936.554122634 1 9.334977290205e+02 -4.081134248532e+03 1.280286207020e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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 7.7640 159.69 0.0270 0.000 55 57 0.29901 56 57 0.61800 -936.268801765 2 Singlet-A 7.7809 159.34 0.0326 0.000 55 57 0.59673 55 58 0.11576 55 59 -0.13344 56 57 -0.29854 3 Singlet-A 7.9333 156.28 0.0559 0.000 52 57 0.38208 52 58 0.14468 53 57 0.52176 53 58 0.16161 54 57 -0.10348 4 Singlet-A 7.9982 155.01 0.0336 0.000 54 57 0.62605 54 58 -0.24004 54 59 -0.11933 5 Singlet-A 8.0151 154.69 0.1102 0.000 52 57 0.52477 52 58 0.15065 53 57 -0.40368 6 Singlet-A 8.1438 152.24 0.0716 0.000 51 57 0.63887 51 58 -0.24976 7 Singlet-A 8.2950 149.47 0.0678 0.000 50 57 0.65846 50 58 -0.11438 51 58 -0.10928 8 Singlet-A 8.5517 144.98 0.0049 0.000 56 58 0.68879 9 Singlet-A 8.6232 143.78 0.0006 0.000 54 58 -0.15842 55 57 -0.15115 55 58 0.63773 10 Singlet-A 8.6446 143.42 0.0223 0.000 54 57 0.27868 54 58 0.56403 54 59 0.12937 54 61 0.13697 55 58 0.15255 11 Singlet-A 8.7765 141.27 0.0176 0.000 51 58 0.13481 52 58 0.11592 53 57 -0.15000 53 58 0.29265 55 58 -0.13048 55 59 -0.32066 55 60 0.22075 56 59 0.35509 56 60 -0.13999 12 Singlet-A 8.7906 141.04 0.0035 0.000 51 57 -0.13471 51 58 -0.32622 52 57 -0.10357 52 58 0.18724 53 57 -0.13798 53 58 0.45839 55 59 0.19136 13 Singlet-A 8.8060 140.79 0.0277 0.000 50 57 0.14587 50 58 0.11592 51 57 0.21258 51 58 0.46537 52 58 0.20640 53 58 0.17090 55 59 0.14129 56 59 -0.21080 14 Singlet-A 8.8297 140.42 0.0023 0.000 51 58 -0.11441 52 57 -0.17197 52 58 0.45402 53 58 -0.20887 55 59 -0.28757 56 59 -0.25038 15 Singlet-A 8.8425 140.21 0.0259 0.000 52 57 -0.10868 52 58 0.30609 53 58 -0.20317 55 59 0.28715 55 60 -0.12161 56 59 0.46630 16 Singlet-A 8.9035 139.25 0.0070 0.000 55 59 -0.13558 55 60 0.18657 56 57 0.10212 56 60 0.63675 17 Singlet-A 8.9556 138.44 0.0052 0.000 50 58 0.36610 51 58 -0.15850 54 58 -0.18927 54 59 0.46659 54 60 -0.11281 54 61 0.14151 55 59 -0.10711 18 Singlet-A 8.9717 138.20 0.0002 0.000 53 58 -0.10672 53 59 -0.12474 55 59 0.28734 55 60 0.55759 55 62 -0.10989 56 59 -0.10330 56 60 -0.10713 19 Singlet-A 9.0289 137.32 0.0097 0.000 50 58 0.54702 54 58 0.11653 54 59 -0.37304 20 Singlet-A 9.0466 137.05 0.0118 0.000 52 58 -0.15763 52 59 0.20422 53 59 0.61366 53 61 -0.11262 55 60 0.13094 PT4857.700S Fri May 5 11:19:08 2023 -24.65786 -24.65051 -24.64953 -19.16716 -19.13636 -19.13485 -19.13209 -19.13166 -19.12995 -19.12635 -19.12429 -6.87265 -1.21033 -1.16663 -1.16478 -1.06806 -1.03156 -1.02617 -1.02524 -1.01614 -1.01321 -1.01065 -1.00099 -0.59955 -0.58062 -0.54930 -0.54535 -0.54275 -0.54049 -0.53611 -0.53389 -0.53038 -0.52526 -0.51142 -0.50108 -0.44467 -0.43820 -0.43226 -0.42320 -0.41942 -0.41659 -0.40787 -0.40318 -0.39846 -0.39342 -0.39193 -0.38090 -0.37845 -0.37311 -0.34056 -0.33558 -0.33228 -0.33042 -0.32745 -0.32328 -0.32162 -0.00644 0.01567 0.02541 0.03041 0.05664 0.06647 0.06931 0.07978 0.09575 0.10613 0.11634 0.11793 0.13063 0.13321 0.13675 0.14344 0.15370 0.15938 0.16021 0.16561 0.17151 0.17336 0.17982 0.18669 0.19178 0.19445 0.20548 0.20990 0.21336 0.22179 0.22200 0.23203 0.24176 0.24197 0.24465 0.25170 0.25510 0.25722 0.26269 0.26355 0.27067 0.27428 0.27804 0.28587 0.28982 0.29239 0.29450 0.30023 0.31374 0.31538 0.31915 0.33357 0.33724 0.34646 0.35287 0.37863 0.38081 0.39789 0.41155 0.41769 0.43402 0.43626 0.44905 0.46846 0.48492 0.49769 0.50962 0.51049 0.51535 0.52881 0.54383 0.55136 0.56049 0.57150 0.57371 0.57877 0.58939 0.59724 0.59928 0.62368 0.63489 0.64415 0.64723 0.67633 0.67887 0.69925 0.71513 0.77026 0.92790 0.93765 0.94625 0.94847 0.95863 0.97366 0.98001 0.99402 0.99747 1.00552 1.00806 1.02068 1.04026 1.04567 1.05963 1.06555 1.08073 1.08302 1.08725 1.09780 1.10386 1.11002 1.11679 1.14024 1.14678 1.17284 1.23528 1.24723 1.25275 1.26909 1.27926 1.28501 1.29438 1.32384 1.32622 1.32970 1.34531 1.34671 1.35265 1.36102 1.37142 1.38074 1.38237 1.40564 1.40692 1.40876 1.41788 1.42977 1.43560 1.44735 1.45154 1.47031 1.48497 1.49391 1.50470 1.51671 1.52576 1.54970 1.56553 1.58241 1.58984 1.61222 1.61878 1.62629 1.63482 1.65747 1.66121 1.68135 1.69222 1.71691 1.73419 1.75167 1.76843 1.79041 1.82907 1.84825 1.87308 1.96343 2.01013 2.01673 2.02405 2.03620 2.04182 2.05268 2.08055 2.13198 2.15601 2.19905 2.24303 2.25932 2.30246 2.32062 2.33536 2.35096 2.35867 2.37480 2.39140 2.39383 2.41554 2.51296 2.55891 2.58324 2.61182 2.62570 2.63920 2.68752 2.70516 2.71775 2.72755 2.73735 2.74962 2.81686 2.82321 2.83432 2.90706 2.93110 3.06728 3.07573 3.08829 3.09122 3.10377 3.10607 3.12105 3.13079 3.14677 3.15224 3.16115 3.16536 3.17645 3.18576 3.22633 3.27471 3.30838 3.30994 3.32054 3.32539 3.33819 3.35189 3.37843 3.46990 3.62433 3.67380 3.69016 3.70798 3.71408 3.72441 3.74180 3.77351 3.79704 3.79874 3.80868 3.81750 3.83131 3.85551 3.87446 3.88734 3.89551 3.90144 3.91065 3.91461 3.93230 3.93316 3.95451 3.96953 3.97575 4.08493 4.23589 4.25381 4.38991 4.63668 4.65554 4.98718 4.99563 5.00906 5.01800 5.03055 5.04519 5.05194 5.10426 5.36055 5.38436 5.38805 5.39637 5.42400 5.46569 5.48383 5.55793 5.62025 5.63949 5.64598 5.66229 5.66382 5.68956 5.70491 5.75089 6.30679 6.32281 6.36726 6.41189 6.41787 6.44123 6.49954 6.58826 6.63954 14.54686 49.86711 49.89112 49.89853 49.90564 49.91208 49.93262 49.93833 49.98414 66.82941 66.83912 66.85127 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.906368 -0.381518 -0.421318 -0.401924 -0.888951 0.557885 0.605668 0.349565 0.305753 -0.889920 0.392830 -0.727851 0.422835 0.452175 0.324140 -0.773862 0.430938 -0.686584 0.399841 -0.659344 0.314152 0.369114 -0.706798 0.319771 0.395757 -0.641806 0.323795 0.309289 -0.00000 1.9566 -3.5297 0.7188 4.0992 -55.1990 -94.5103 -80.5086 2.1154 2.5110 -5.4156 21.5403 -17.7710 -3.7693 2.1154 2.5110 -5.4156 58.0454 -12.3671 15.0529 19.7597 -39.6115 15.4429 -21.8080 16.6194 -5.9129 43.5607 -1838.2638 -1462.5299 -553.9553 -19.6671 -4.4740 33.0696 5.3281 43.5542 -27.4983 -505.3955 -407.7512 -367.1176 -15.6003 -58.6461 0.5936 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-218 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/ CONF81 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5541226 RMSD=4.029e-09 PG=C01 [X(B1F3H16O8)] 0 0.2396376949 -1.614555027 0.3482597204 0 0.7998419612 -2.8835167795 0.4740596216 0 -0.1370373263 -1.3920983288 -1.0110239153 0 -0.8862171572 -1.4556825461 1.1597863347 0 1.2557419663 -0.6078764057 0.7730689215 0 2.1944961735 -0.6916459031 0.3814569304 0 0.9744473453 0.3817257753 0.6631641009 0 -3.7290802405 1.8883725638 -1.2114782589 0 -1.9175611524 1.2189980669 2.1445223609 0 0.6371011178 1.8304319562 0.430794132 0 0.3262051843 1.7984349632 -0.5057753663 0 3.6666053498 -0.4959457698 -0.0881784765 0 3.7138175803 0.4857474694 0.0103312439 0 -0.1858791827 1.985385906 0.9545177558 0 3.754732728 -0.6679041115 -1.0346878885 0 -2.9401660303 1.4451342121 -0.875590333 0 -3.0975104401 0.4790702874 -0.9892241038 0 -1.8297164444 2.0145377495 1.6043830764 0 -2.3086886344 1.8084907665 0.7719355207 0 -0.4040633352 1.3578174209 -2.0618429035 0 -0.2517083196 0.4068138224 -1.9551016339 0 -1.3305788743 1.4797914719 -1.7673459734 0 3.4358689933 2.2022646758 0.3281291296 0 3.8084020607 2.4727846945 1.1766868843 0 2.46776044 2.2119647231 0.4590226563 0 -3.0286263777 -1.2728452666 -1.236244158 0 -2.0711136961 -1.4231537339 -1.1809230544 0 -3.3890332514 -1.7246882628 -0.462260838 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2396,-1.6146,.3483;.7998,-2.8835,.4741;-.137,-1.3921,-1.011;-.8862,-1.4557,1.1598;1.2557,-.6079,.7731;2.1945,-.6916,.3815;.9744,.3817,.6632;-3.7291,1.8884,-1.2115;-1.9176,1.219,2.1445;.6371,1.8304,.4308;.3262,1.7984,-.5058;3.6666,-.4959,-.0882;3.7138,.4857,.0103;-.1859,1.9854,.9545;3.7547,-.6679,-1.0347;-2.9402,1.4451,-.8756;-3.0975,.4791,-.9892;-1.8297,2.0145,1.6044;-2.3087,1.8085,.7719;-.4041,1.3578,-2.0618;-.2517,.4068,-1.9551;-1.3306,1.4798,-1.7673;3.4359,2.2023,.3281;3.8084,2.4728,1.1767;2.4678,2.212,.459;-3.0286,-1.2728,-1.2362;-2.0711,-1.4232,-1.1809;-3.389,-1.7247,-.4623; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CON #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 8h2O-BF3/ CONF81 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 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 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 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 0 1 0 1 1 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 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 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 684 A 612 A 612 872 684 56 56 930.8135180235 28 28 28 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) -0.0292530517 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.392810 0.000000 1.427944 2.303811 0.000000 1.396913 2.313380 2.297331 0.000000 1.492090 2.340041 2.395376 2.335876 0.000000 2.162021 2.599603 2.804583 3.268079 1.020606 0.000000 2.150406 3.275371 2.680439 2.661724 1.034658 1.649244 0.000000 5.518515 6.791399 4.868721 4.988734 5.917613 6.654524 5.282749 0.000000 3.988620 5.196668 4.466045 3.031055 3.910014 4.864974 3.355467 3.872003 0.000000 3.468822 4.716955 3.614254 3.694655 2.538743 2.964589 1.505506 4.665185 3.136402 0.000000 3.519286 4.806774 3.263338 3.851408 2.879204 3.237004 1.947743 4.117213 3.520556 0.987341 0.000000 3.631236 3.772922 4.015275 4.817334 2.562526 1.557550 2.929597 7.851302 6.253711 3.854771 4.073922 0.000000 4.073744 4.478643 4.404379 5.123545 2.796412 1.957633 2.818006 7.671825 6.066700 3.383955 3.669528 0.987752 0.000000 3.675349 4.990862 3.908086 3.517607 2.972575 3.627821 2.000742 4.153941 2.236556 0.987721 1.558729 4.699559 4.283461 0.000000 3.894173 3.989566 3.958648 5.193720 3.084889 2.107218 3.422632 7.910326 6.770723 4.255461 4.256451 0.966031 1.557129 5.150273 0.000000 4.579373 5.877621 3.990709 4.095876 4.953642 5.701820 4.338525 0.965229 3.196551 3.827785 3.306171 6.930890 6.780913 3.350711 7.022244 0.000000 4.160371 5.351406 3.502306 3.640238 4.820574 5.590588 4.395532 1.560260 3.429306 4.217814 3.700848 6.893171 6.884282 3.811131 6.947723 0.985368 0.000000 4.362383 5.673019 4.616350 3.623574 4.133787 5.001326 3.378654 3.398908 0.965583 2.737954 3.024478 6.275097 5.967325 1.767873 6.733963 2.776254 3.269826 0.000000 4.288439 5.636189 4.258965 3.581715 4.306274 5.165446 3.581406 2.440865 1.544175 2.965558 2.928363 6.461762 6.212912 2.137978 6.794225 1.801425 2.343348 0.982262 0.000000 3.880457 5.086168 2.955936 4.304318 3.828267 4.113700 3.206043 3.472801 4.472522 2.742376 1.774481 4.888981 4.691626 3.088669 4.738584 2.801185 3.029417 3.988105 3.443981 0.000000 3.103680 4.222897 2.034826 3.684294 3.277944 3.556689 2.891263 3.852286 4.499069 2.917048 2.090727 4.433233 4.426573 3.310907 4.248970 3.077541 3.006115 4.212460 3.692235 0.969027 0.000000 4.064031 5.347995 3.200674 4.169241 4.183434 4.664617 3.525092 2.495744 3.964250 2.970948 2.106663 5.629830 5.440055 2.995748 5.568642 1.840435 2.174618 3.450166 2.740929 0.979815 1.533132 0.000000 4.978395 5.730193 5.241988 5.722994 3.584385 3.149376 3.079806 7.335218 5.738058 2.825226 3.244763 2.739871 1.767677 3.681910 3.193245 6.532688 6.884030 5.421296 5.775116 4.601102 4.694147 5.256616 0.000000 5.488963 6.183452 5.940530 6.121486 4.021126 3.640152 3.559148 7.928336 5.940988 3.320561 3.925700 3.230070 2.306003 4.030037 3.841482 7.128189 7.507176 5.672856 6.166353 5.429189 5.528185 6.005205 0.965408 0.000000 4.429340 5.361540 4.683511 5.019151 3.085307 2.917472 2.370956 6.426206 4.801868 1.870208 2.384974 3.011551 2.175732 2.708995 3.490145 5.622712 6.006045 4.451869 4.803662 3.915572 4.059812 4.463202 0.976965 1.542851 0.000000 3.648146 4.491834 2.902797 3.219365 4.778633 5.498705 4.729689 3.237985 4.344345 5.083985 4.606652 6.837233 7.078640 4.847342 6.813262 2.743230 1.770585 4.507043 3.747763 3.806617 3.324046 3.277567 7.504222 8.160695 6.725184 0.000000 2.777518 3.621328 1.941773 2.623730 3.943441 4.601257 3.991703 3.703511 4.250074 4.529667 4.072051 5.913986 6.207127 4.442112 5.876417 3.012566 2.169953 4.431019 3.783335 3.359892 2.694136 3.052765 6.763709 7.436758 6.041927 0.970816 0.000000 3.719721 4.445926 3.314700 2.994577 4.934293 5.740630 4.974286 3.705559 4.198314 5.444831 5.120282 7.171595 7.453849 5.102167 7.244160 3.228018 2.284563 4.547999 3.895348 4.579361 4.076111 4.026062 7.913594 8.491643 7.116743 0.965974 1.531114 0.000000 BF3H16O8 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1906,1.6573,.369;-.7144,2.9467,.4243;.3718,1.4261,-.923;.7977,1.451,1.3344;-1.2955,.6894,.631;-2.1631,.8116,.1076;-1.0391,-.3099,.5535;3.8269,-1.9917,-.6302;1.5714,-1.2662,2.4323;-.727,-1.7697,.3584;-.2816,-1.746,-.5224;-3.5572,.6757,-.5736;-3.6557,-.3038,-.4928;.0042,-1.9591,.995;-3.4995,.855,-1.5211;3.0148,-1.5194,-.4085;3.2238,-.5597,-.4884;1.5331,-2.0554,1.8773;2.1361,-1.8647,1.1256;.6844,-1.3277,-1.9509;.5545,-.3719,-1.8581;1.5527,-1.4871,-1.5257;-3.4928,-2.0312,-.1549;-3.9954,-2.2905,.6275;-2.5553,-2.0794,.1156;3.2586,1.1946,-.7254;2.3097,1.3821,-.8088;3.5191,1.6287,.0973; 0.6243514 0.4427914 0.3327884 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= 612 RedAO= T EigKep= 4.36D-05 NBF= 612 NBsUse= 612 1.00D-06 EigRej= -1.00D+00 NBFU= 612 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= 674 674 674 674 674 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.560266721231 -936.598179238966 -0.037912517735 -936.598356736519 -0.000177497553 -936.598518526173 -0.000161789654 -936.598529149750 -0.000010623577 -936.598530027785 -0.000000878035 -936.598530061749 -0.000000033964 -936.598530072093 -0.000000010344 -936.598530072224 -0.000000000131 -936.598530072247 -0.000000000023 -936.598530072 10 9.333734751262e+02 -4.081453907694e+03 1.280685712638e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414629834 LenY= 1414161294 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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50.03272 50.05314 50.07353 50.10577 50.12639 66.98253 67.07241 67.08404 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.314019 -0.503791 -0.444151 -0.460148 -1.234345 0.677271 0.749866 0.309488 0.285674 -0.900109 0.420234 -0.808404 0.503608 0.440987 0.283891 -0.779260 0.490129 -0.737804 0.454630 -0.741661 0.324441 0.406300 -0.754260 0.295298 0.446348 -0.687034 0.356438 0.292347 -0.00000 1.7604 -3.6863 0.6109 4.1305 -54.4966 -93.2808 -79.6575 1.9033 2.3807 -5.3056 21.3151 -17.4692 -3.8459 1.9033 2.3807 -5.3056 55.0082 -14.4119 14.4388 19.2807 -38.7168 14.0231 -21.4196 15.3777 -5.9159 42.0762 -1817.8409 -1452.1844 -548.6843 -17.9198 -8.0224 29.5474 4.2266 42.9424 -26.9837 -499.4736 -406.1382 -361.3278 -14.1053 -56.0093 0.9776 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-218 LAMSABHI 05-May-2023 0 Single Point 8h2O-BF3/ CONF81water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5985301 RMSD=2.313e-09 Dipole=-0.7765255,1.4203751,0.1427825 Quadrupole=15.8509347,-12.9140812,-2.9368535,1.9515331,0.8524661,4.1027305 PG=C01 [X(B1F3H16O8)] 0 0.2396376949 -1.614555027 0.3482597204 0 0.7998419612 -2.8835167795 0.4740596216 0 -0.1370373263 -1.3920983288 -1.0110239153 0 -0.8862171572 -1.4556825461 1.1597863347 0 1.2557419663 -0.6078764057 0.7730689215 0 2.1944961735 -0.6916459031 0.3814569304 0 0.9744473453 0.3817257753 0.6631641009 0 -3.7290802405 1.8883725638 -1.2114782589 0 -1.9175611524 1.2189980669 2.1445223609 0 0.6371011178 1.8304319562 0.430794132 0 0.3262051843 1.7984349632 -0.5057753663 0 3.6666053498 -0.4959457698 -0.0881784765 0 3.7138175803 0.4857474694 0.0103312439 0 -0.1858791827 1.985385906 0.9545177558 0 3.754732728 -0.6679041115 -1.0346878885 0 -2.9401660303 1.4451342121 -0.875590333 0 -3.0975104401 0.4790702874 -0.9892241038 0 -1.8297164444 2.0145377495 1.6043830764 0 -2.3086886344 1.8084907665 0.7719355207 0 -0.4040633352 1.3578174209 -2.0618429035 0 -0.2517083196 0.4068138224 -1.9551016339 0 -1.3305788743 1.4797914719 -1.7673459734 0 3.4358689933 2.2022646758 0.3281291296 0 3.8084020607 2.4727846945 1.1766868843 0 2.46776044 2.2119647231 0.4590226563 0 -3.0286263777 -1.2728452666 -1.236244158 0 -2.0711136961 -1.4231537339 -1.1809230544 0 -3.3890332514 -1.7246882628 -0.462260838