Gaussian 16 GINC-CIBELES2-251 LAMSABHI Optimization 8h2O-BF3/ CONF32 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:.6113,-1.6839,.0667;.3544,-.8719,-1.0426;-.478,-2.5267,.2939;1.764,-2.419,-.1527;.7997,-.8609,1.3055;1.4433,-.0427,1.2084;-.0825,-.4466,1.6915;-.3892,3.414,1.4976;-1.7131,1.9244,-1.6042;-1.2444,.2943,2.1673;-1.0262,1.1856,1.8096;2.1607,1.2294,1.0949;1.4023,1.848,1.0343;-1.9791,-.0416,1.6144;2.5625,1.2051,.1966;-.2598,2.5723,1.049;-.6523,2.6809,.1442;-1.3232,2.7986,-1.3747;-.5832,2.9011,-1.9815;-2.3509,.3593,-2.0291;-2.685,-.0432,-1.2068;-1.532,-.119,-2.1952;3.2258,.9288,-1.3961;3.7353,.1221,-1.2632;2.4453,.63,-1.8751;-3.0137,-.8979,.3958;-3.8859,-1.2157,.6509;-2.4731,-1.6915,.3038; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084066/Gau-30169.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084066/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CONF32 #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/ CONF32 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 R29 1 1 1 1 5 5 6 7 8 9 9 10 10 11 12 12 13 14 15 16 17 18 20 20 21 23 23 26 26 2 3 4 5 6 7 12 10 16 18 20 11 14 16 13 15 16 26 23 17 18 19 21 22 26 24 25 27 28 1.3985 1.396 1.3847 1.4992 1.0455 1.0483 1.4648 1.4578 0.9625 0.9843 1.7426 0.9848 0.9789 1.7575 0.9806 0.9844 1.8131 1.8135 1.7472 0.9922 1.6646 0.9624 0.9746 0.9627 1.8458 0.9633 0.9633 0.9627 0.9646 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 12 8 8 8 11 11 13 9 9 17 9 9 21 15 15 24 14 14 14 21 21 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 13 16 16 16 16 16 16 18 18 18 20 20 20 23 23 23 26 26 26 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 16 11 13 17 13 17 17 17 19 19 21 22 22 24 25 25 21 27 28 27 28 28 109.652 109.6076 111.0862 110.7848 107.1556 108.5288 115.4808 114.5481 104.0634 99.4861 103.8518 105.7639 100.0106 104.4355 105.9525 163.8462 115.4464 118.4434 106.0321 95.0491 107.9733 113.5109 108.0377 104.6045 105.8378 106.9002 100.1937 103.4114 101.9759 101.2297 103.7306 105.2605 119.6523 97.6332 122.9775 101.4389 105.1474 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 5 5 18 10 10 12 16 20 5 5 18 10 10 12 16 20 6 7 9 11 14 15 17 21 6 7 9 11 14 15 17 21 12 10 20 16 26 23 18 26 12 10 20 16 26 23 18 26 9 9 5 2 1 1 1 1 9 9 5 2 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 173.5725 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 175.4428 179.1073 168.8596 165.8821 172.7018 177.9499 170.0361 174.0181 186.0528 181.7296 189.4028 179.3242 182.8554 179.0202 179.5632 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 7 14 14 14 7 7 7 11 11 11 6 6 13 13 8 8 11 11 13 13 17 17 19 19 6 15 12 12 12 9 9 9 22 22 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 16 16 16 16 16 16 18 18 18 18 12 12 13 13 13 20 20 20 20 20 20 5 5 5 5 5 5 10 10 10 10 12 12 12 12 16 16 16 16 16 16 26 26 26 26 26 26 23 23 23 23 18 18 18 18 18 18 20 20 20 20 13 13 16 16 16 26 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 8 13 17 8 13 17 21 27 28 21 27 28 24 25 24 25 9 19 9 19 9 19 21 22 21 22 16 16 8 11 17 14 27 28 14 27 28 -47.4364 73.4671 -167.1892 -46.2857 73.1312 -165.9654 -101.3335 6.9345 23.4609 131.7289 99.5842 -9.104 -24.1739 -132.8621 -143.7492 -20.5666 94.3785 111.5165 -125.3009 -10.3558 -77.4754 135.7395 25.1739 23.9921 -122.793 126.6414 -58.4865 47.4938 -162.4833 -56.503 -144.6721 103.9988 -20.3956 -131.7246 82.8131 -28.5159 34.1556 -73.1938 146.0396 38.6902 10.1575 118.4423 133.8047 11.229 -100.873 -22.6961 121.0164 -122.8136 80.1778 -136.1097 -19.9397 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 560 372 940.3999515890 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= 1.57D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 36 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00145 0.00304 0.00361 0.00399 0.00524 0.00669 0.00746 0.00799 0.00992 0.01310 0.01598 0.01817 0.01930 0.01990 0.02403 0.02817 0.02886 0.03100 0.03579 0.03917 0.04072 0.04520 0.04781 0.05134 0.05227 0.05545 0.05714 0.05896 0.06060 0.06261 0.06419 0.06631 0.06680 0.07023 0.07331 0.07745 0.08394 0.08410 0.08720 0.09526 0.09656 0.10156 0.10339 0.10628 0.11052 0.11494 0.11966 0.12895 0.13066 0.13527 0.15111 0.16080 0.23284 0.24975 0.26786 0.30133 0.34054 0.36477 0.39178 0.46241 0.47284 0.47432 0.48024 0.49683 0.49820 0.50523 0.51227 0.51668 0.54448 0.54755 0.54913 0.54986 0.55171 0.55842 0.59556 0.62643 0.67289 -1.05856567e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 2.69833 2.65484 2.63095 2.81245 1.96170 1.95693 2.84149 2.84758 1.82374 1.86543 3.30573 1.85884 1.84956 3.39219 1.85887 1.85738 3.39808 3.46875 3.40537 1.87029 3.25721 1.82416 1.84769 1.83246 3.49183 1.82486 1.83378 1.82462 1.83365 1.90264 1.90062 1.92524 1.94308 1.88656 1.90584 2.02924 2.02048 1.82839 1.76211 1.81160 1.86259 1.75371 1.80604 1.84341 2.91520 2.08621 2.11192 1.85846 1.65363 1.87052 1.86104 1.79949 1.83648 1.92064 1.93141 1.86525 1.80123 1.95028 1.63698 1.83268 1.63088 2.21575 1.69990 2.20940 1.75249 1.85201 3.04110 3.08170 3.10454 2.95730 2.80084 2.90905 2.99958 2.87409 3.03397 3.27093 3.10062 3.30949 3.05604 3.11859 3.11009 3.13421 -0.66316 1.49437 -2.74186 -0.58433 1.42492 -2.70073 -2.00185 -0.08305 0.22810 2.14690 2.04815 0.15905 -0.16457 -2.05368 -2.43915 -0.21255 1.66333 2.00156 -2.05502 -0.17915 -1.28176 2.43138 0.47160 0.50420 -2.06584 2.25756 -1.77296 0.07622 2.72121 -1.71279 -2.80290 1.54858 -0.54361 -2.47532 1.17332 -0.75838 0.97954 -0.96073 2.99052 1.05025 -0.11577 1.75745 2.54144 0.29304 -1.61830 -0.62615 1.90476 -2.32923 1.29215 -2.46013 -0.41093 -0.00002 0.00002 0.00003 0.00001 0.00002 0.00003 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00002 0.00001 -0.00000 -0.00000 0.00001 0.00002 -0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00003 -0.00001 -0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00023 -0.00014 -0.00010 0.00001 0.00003 0.00016 -0.00012 -0.00044 -0.00001 0.00007 -0.00074 0.00004 0.00005 -0.00027 -0.00000 -0.00004 -0.00028 -0.00062 0.00032 -0.00000 -0.00025 -0.00001 0.00001 0.00000 -0.00014 -0.00000 -0.00000 0.00000 -0.00001 -0.00011 -0.00003 -0.00007 0.00010 0.00009 0.00002 -0.00015 -0.00019 -0.00005 -0.00012 0.00004 0.00001 0.00014 0.00003 0.00004 -0.00016 -0.00012 0.00008 0.00010 -0.00007 0.00009 -0.00010 0.00082 0.00004 -0.00013 -0.00019 -0.00019 -0.00008 -0.00000 -0.00003 -0.00002 0.00016 -0.00008 0.00001 0.00002 -0.00001 -0.00010 0.00004 0.00006 -0.00035 0.00009 0.00026 -0.00006 -0.00017 -0.00039 -0.00017 -0.00010 -0.00008 -0.00022 -0.00025 0.00009 -0.00011 0.00027 -0.00006 -0.00045 0.00005 -0.00033 -0.00014 -0.00052 0.00017 0.00015 -0.00018 -0.00021 -0.00022 -0.00032 0.00017 0.00008 -0.00018 -0.00013 -0.00023 -0.00020 -0.00015 -0.00025 -0.00018 -0.00037 -0.00018 -0.00021 -0.00040 -0.00021 0.00071 0.00067 0.00055 0.00050 0.00068 0.00031 0.00063 0.00026 0.00052 0.00015 -0.00052 -0.00017 -0.00038 -0.00003 -0.00130 -0.00120 0.00125 0.00141 0.00136 0.00036 0.00059 0.00033 -0.00003 0.00021 -0.00006 -0.00009 0.00007 0.00008 -0.00000 0.00001 -0.00001 0.00007 0.00002 -0.00000 -0.00000 0.00006 -0.00002 -0.00001 0.00005 -0.00001 0.00003 0.00042 0.00008 -0.00020 -0.00000 0.00007 0.00000 0.00000 0.00002 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0.00007 -0.00067 0.00002 0.00004 -0.00022 -0.00002 -0.00001 0.00015 -0.00054 0.00013 -0.00000 -0.00017 -0.00000 0.00001 0.00002 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00007 -0.00004 -0.00000 0.00005 0.00007 -0.00001 -0.00014 -0.00007 -0.00006 -0.00001 -0.00008 0.00001 0.00010 -0.00005 0.00004 -0.00014 -0.00003 0.00018 0.00009 -0.00011 -0.00002 -0.00016 0.00080 0.00006 -0.00010 -0.00023 -0.00030 -0.00006 0.00006 -0.00006 -0.00001 0.00015 -0.00008 -0.00001 0.00008 -0.00012 -0.00007 0.00005 0.00003 -0.00027 0.00018 0.00037 0.00014 -0.00017 -0.00025 -0.00012 -0.00009 -0.00000 -0.00000 -0.00010 0.00002 -0.00023 0.00018 -0.00011 -0.00039 -0.00007 -0.00035 -0.00017 -0.00045 0.00020 0.00019 -0.00008 -0.00009 0.00006 -0.00001 0.00029 0.00022 -0.00021 -0.00006 -0.00026 -0.00016 -0.00002 -0.00021 -0.00017 -0.00040 -0.00028 -0.00010 -0.00033 -0.00022 0.00031 0.00030 0.00018 0.00017 0.00062 0.00021 0.00055 0.00014 0.00035 -0.00006 -0.00042 -0.00005 -0.00022 0.00015 -0.00165 -0.00166 0.00156 0.00158 0.00167 0.00025 0.00050 0.00025 -0.00023 0.00003 -0.00023 2.69847 2.65477 2.63092 2.81245 1.96174 1.95708 2.84144 2.84715 1.82374 1.86549 3.30506 1.85886 1.84960 3.39197 1.85886 1.85737 3.39823 3.46821 3.40549 1.87029 3.25704 1.82415 1.84770 1.83247 3.49184 1.82486 1.83378 1.82463 1.83366 1.90257 1.90058 1.92523 1.94313 1.88663 1.90583 2.02910 2.02040 1.82833 1.76210 1.81153 1.86259 1.75381 1.80599 1.84346 2.91507 2.08618 2.11210 1.85854 1.65352 1.87050 1.86089 1.80029 1.83654 1.92054 1.93118 1.86494 1.80117 1.95035 1.63692 1.83267 1.63103 2.21567 1.69989 2.20948 1.75237 1.85194 3.04115 3.08173 3.10427 2.95749 2.80121 2.90919 2.99941 2.87384 3.03385 3.27084 3.10062 3.30949 3.05595 3.11861 3.10987 3.13438 -0.66328 1.49398 -2.74193 -0.58468 1.42475 -2.70118 -2.00165 -0.08287 0.22802 2.14681 2.04822 0.15904 -0.16428 -2.05346 -2.43936 -0.21261 1.66307 2.00140 -2.05504 -0.17936 -1.28193 2.43098 0.47132 0.50410 -2.06618 2.25734 -1.77265 0.07652 2.72140 -1.71262 -2.80228 1.54879 -0.54306 -2.47517 1.17367 -0.75844 0.97911 -0.96078 2.99030 1.05041 -0.11742 1.75579 2.54300 0.29462 -1.61663 -0.62590 1.90526 -2.32898 1.29192 -2.46010 -0.41116 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000008 0.001501 0.000381 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.192991e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 5 5 6 7 8 9 9 10 10 11 12 12 13 14 15 16 17 18 20 20 21 23 23 26 26 2 3 4 5 6 7 12 10 16 18 20 11 14 16 13 15 16 26 23 17 18 19 21 22 26 24 25 27 28 1.4279 1.4049 1.3922 1.4883 1.0381 1.0356 1.5037 1.5069 0.9651 0.9871 1.7493 0.9837 0.9787 1.7951 0.9837 0.9829 1.7982 1.8356 1.802 0.9897 1.7236 0.9653 0.9778 0.9697 1.8478 0.9657 0.9704 0.9655 0.9703 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 12 8 8 8 11 11 13 9 9 17 9 9 21 15 15 24 14 14 14 21 21 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 13 16 16 16 16 16 16 18 18 18 20 20 20 23 23 23 26 26 26 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 16 11 13 17 13 17 17 17 19 19 21 22 22 24 25 25 21 27 28 27 28 28 109.0131 108.8976 110.3079 111.3303 108.0919 109.1966 116.2671 115.7647 104.7588 100.9617 103.7972 106.7183 100.4803 103.4784 105.6198 167.0287 119.531 121.0042 106.4817 94.7462 107.1728 106.63 103.1031 105.2225 110.0443 110.6614 106.8707 103.2027 111.7431 93.7921 105.005 93.4427 126.953 97.3969 126.5891 100.4103 106.1125 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 5 5 18 10 10 12 16 20 5 5 18 10 10 12 16 6 7 9 11 14 15 17 21 6 7 9 11 14 15 17 12 10 20 16 26 23 18 26 12 10 20 16 26 23 18 9 9 5 2 1 1 1 1 9 9 5 2 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 174.2424 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.5685 177.877 169.4411 160.4762 166.6761 171.8635 164.6732 173.8339 187.4102 177.6525 189.6198 175.0984 178.6823 178.1953 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 7 14 14 14 7 7 7 11 11 11 6 6 13 13 8 8 11 11 13 13 17 17 19 19 6 15 12 12 12 9 9 9 22 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 16 16 16 16 16 16 18 18 18 18 12 12 13 13 13 20 20 20 20 20 5 5 5 5 5 5 10 10 10 10 12 12 12 12 16 16 16 16 16 16 26 26 26 26 26 26 23 23 23 23 18 18 18 18 18 18 20 20 20 20 13 13 16 16 16 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 8 13 17 8 13 17 21 27 28 21 27 28 24 25 24 25 9 19 9 19 9 19 21 22 21 22 16 16 8 11 17 14 27 28 14 27 -37.9964 85.621 -157.0969 -33.4796 81.642 -154.7407 -114.6976 -4.7587 13.0693 123.0082 117.3506 9.1127 -9.4294 -117.6673 -139.753 -12.178 95.3018 114.6809 -117.7442 -10.2644 -73.4394 139.3078 27.0205 28.8887 -118.3641 129.3487 -101.583 4.3672 155.914 -98.1358 -160.5942 88.7273 -31.1467 -141.8252 67.2265 -43.452 56.1233 -55.0457 171.344 60.1749 -6.6333 100.6946 145.6138 16.7901 -92.7218 -35.8755 109.1347 -133.4549 74.0347 -140.9551 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0289924613 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:.6113,-1.6839,.0667;.3544,-.8719,-1.0426;-.478,-2.5267,.2939;1.764,-2.419,-.1527;.7997,-.8609,1.3055;1.4433,-.0427,1.2084;-.0825,-.4466,1.6915;-.3892,3.414,1.4976;-1.7131,1.9244,-1.6042;-1.2444,.2943,2.1673;-1.0262,1.1856,1.8096;2.1607,1.2294,1.0949;1.4023,1.848,1.0343;-1.9791,-.0416,1.6144;2.5625,1.2051,.1966;-.2598,2.5723,1.049;-.6523,2.6809,.1442;-1.3232,2.7986,-1.3747;-.5832,2.9011,-1.9815;-2.3509,.3593,-2.0291;-2.685,-.0432,-1.2068;-1.532,-.119,-2.1952;3.2258,.9288,-1.3961;3.7353,.1221,-1.2632;2.4453,.63,-1.8751;-3.0137,-.8978,.3958;-3.8859,-1.2157,.6509;-2.4731,-1.6915,.3038; 0.000000 1.398523 0.000000 1.395964 2.284232 0.000000 1.384656 2.274381 2.288630 0.000000 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3.10554 3.11637 3.13256 3.13875 3.14134 3.14796 3.15676 3.16741 3.17392 3.19552 3.24346 3.29672 3.30482 3.30688 3.32264 3.32904 3.33255 3.35201 3.36487 3.46717 3.59386 3.64990 3.67506 3.69151 3.69783 3.71255 3.75419 3.77871 3.80351 3.80502 3.81516 3.83320 3.83365 3.84599 3.88003 3.89185 3.90707 3.91286 3.91750 3.92530 3.93439 3.94757 3.96251 3.97078 3.98707 4.10421 4.26160 4.27679 4.40000 4.66011 4.66166 4.99419 5.00125 5.01045 5.02153 5.02222 5.03343 5.04246 5.14319 5.36806 5.38134 5.40251 5.40636 5.42237 5.46321 5.49366 5.59469 5.61046 5.62097 5.66841 5.67916 5.68693 5.69666 5.73807 5.79474 6.32625 6.32953 6.34118 6.40548 6.42350 6.45520 6.49342 6.60416 6.61238 14.58869 49.88183 49.89871 49.90706 49.91111 49.92387 49.93593 49.93831 49.99373 66.82858 66.84497 66.85809 1-A. -4.2554 3.3182 -0.6942 5.4406 -75.1055 -75.7625 -80.5585 14.1543 -12.7541 1.5837 2.0367 1.3797 -3.4163 14.1543 -12.7541 1.5837 -14.8395 20.8835 -23.7010 -58.3162 -54.1181 16.2375 12.5691 18.1745 18.9446 -12.1217 -1388.0553 -1303.0849 -835.8215 164.4511 -157.4158 58.6790 54.1807 -53.8222 24.6026 -536.0540 -469.8867 -305.1168 13.4581 -31.6825 -32.4581 0 0 0 0 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:.6428,-1.8646,.2402;.6338,-1.217,-1.0324;-.56,-2.5724,.402;1.7434,-2.7148,.3057;.7368,-.8573,1.3317;1.3499,-.0395,1.1506;-.1615,-.4491,1.6461;-.362,3.5325,1.7165;-1.3621,2.0219,-1.5361;-1.3718,.3283,2.0951;-1.1265,1.2372,1.81;2.0585,1.267,.9221;1.3092,1.8966,1.021;-2.0806,.0256,1.4918;2.2653,1.2505,-.0386;-.283,2.7081,1.2209;-.6222,2.8945,.31;-1.214,2.9706,-1.3071;-.5145,3.2687,-1.9017;-1.6402,.3241,-1.8527;-2.2424,-.0575,-1.1837;-.8026,-.1345,-1.684;2.4183,.8663,-1.7925;3.313,.5827,-2.0199;1.9046,.0459,-1.7236;-2.9636,-.9871,.2412;-3.8618,-1.3355,.3056;-2.3737,-1.7571,.2648; 0.000000 1.427897 0.000000 1.404883 2.306437 0.000000 1.392237 2.294543 2.309747 0.000000 1.488284 2.393530 2.342496 2.348603 0.000000 2.158723 2.581600 3.259374 2.832989 1.038088 0.000000 2.151101 2.897700 2.492932 3.249348 1.035562 1.642477 0.000000 5.684879 5.577238 6.247876 6.741728 4.541560 4.001207 3.987274 0.000000 4.720146 3.837704 5.050442 5.955859 4.573798 4.338457 4.204055 3.723054 0.000000 3.508257 4.023837 3.455292 4.708063 2.536606 2.904276 1.506875 3.380807 4.006723 0.000000 3.900820 4.147459 4.100773 5.110522 2.843922 2.863137 1.949862 2.421039 3.444955 0.983656 0.000000 3.503735 3.466986 4.676232 4.041472 2.535183 1.503651 2.897808 3.409130 4.279371 3.744771 3.306563 0.000000 3.898784 3.790395 4.883469 4.686651 2.829860 1.940791 2.838297 2.439811 3.700032 3.286420 2.643845 0.983672 0.000000 3.543471 3.909406 3.201445 4.851688 2.956809 3.448011 1.982947 3.911766 3.697216 0.978746 1.574619 4.358544 3.900306 0.000000 3.523389 3.120567 4.773935 4.014271 2.942265 1.978880 3.408254 3.897464 3.999410 4.316366 3.862880 0.982883 1.566626 4.767455 0.000000 4.767496 4.617853 5.350784 5.861010 3.710081 3.196950 3.188091 0.965084 3.039139 2.759244 1.795069 2.765587 1.798187 3.240467 3.194441 0.000000 4.924864 4.503784 5.467971 6.087672 4.119089 3.633708 3.630055 1.566172 2.171833 3.214610 2.291486 3.195243 2.287285 3.428372 3.340923 0.989715 0.000000 5.405681 4.585446 5.837251 6.608404 5.042034 4.655562 4.639400 3.191142 0.987141 4.310625 3.567721 4.310567 3.597242 4.154222 4.083295 2.706722 1.723644 0.000000 5.681382 4.711269 6.279124 6.765553 5.389332 4.871982 5.151133 3.630979 1.551340 5.035410 4.275337 4.312901 3.708213 4.948340 3.907853 3.180949 2.245731 0.965303 0.000000 3.792430 2.866871 3.826246 5.034071 4.145637 4.253503 3.876385 4.966527 1.749316 3.956900 3.809627 4.718964 4.407908 3.386552 4.404728 4.119785 3.510042 2.735583 3.152824 0.000000 3.690191 3.104873 3.416084 5.016576 3.980286 4.284132 3.534329 4.983429 2.285416 3.414220 3.447263 4.968532 4.614430 2.681618 4.831300 4.155724 3.683783 3.200372 3.816426 0.977755 0.000000 2.963910 1.913027 3.217671 4.135046 3.462164 3.560451 3.405826 5.020341 2.232710 3.849579 3.767567 4.116016 3.987715 3.426992 3.746638 4.097415 3.630869 3.154861 3.422323 0.969695 1.526241 0.000000 3.839598 2.846498 5.050827 4.205052 3.944543 3.259404 4.495584 5.210740 3.961398 5.455980 5.067741 2.767586 3.194966 5.633249 1.802042 4.446345 4.216521 4.225840 3.792722 4.094983 4.790290 3.374570 0.000000 4.269351 3.375221 5.551575 4.329623 4.465836 3.780535 5.155224 6.013899 4.915444 6.240545 5.899646 3.270714 3.871514 6.460068 2.338625 5.286853 5.124298 5.167584 4.677385 4.962703 5.654367 4.191085 0.965673 0.000000 3.016440 1.920354 4.177080 3.430120 3.393326 2.928441 3.983592 5.397002 3.822427 5.039505 4.805570 2.917973 3.363393 5.120620 2.102455 4.532417 4.316786 4.295715 4.033606 3.558013 4.183336 2.713503 0.970393 1.536039 0.000000 3.711675 3.823175 2.883882 5.014503 3.859981 4.509067 3.180478 5.419508 3.844148 2.775084 3.283848 5.546702 5.213492 1.835583 5.694430 4.669077 4.533573 4.595808 5.357415 2.802701 1.847797 3.017153 6.044552 6.853665 5.350463 0.000000 4.536050 4.692023 3.527232 5.772398 4.735916 5.436524 4.034256 6.159246 4.573034 3.488654 4.045240 6.496359 6.139815 2.536249 6.659364 5.476943 5.328013 5.306058 6.105381 3.514029 2.544321 3.841834 6.977852 7.782370 6.267205 0.965546 0.000000 3.018529 3.319595 1.993294 4.227213 3.409296 4.195271 2.917690 5.842416 4.306667 2.950012 3.592927 5.405675 5.242608 2.183919 5.536965 5.022313 4.970605 5.115365 5.780070 3.058319 2.236928 2.983109 5.837690 6.559966 5.050630 0.970325 1.547201 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:1.9667,.2067,.0217;1.2015,.5737,-1.1267;2.3756,-1.1309,-.1091;3.0598,1.0624,.1275;1.1371,.3182,1.2523;.4772,1.1187,1.2906;.5604,-.5104,1.483;-3.3193,.1597,2.1131;-2.4591,-.5346,-1.442;-.4331,-1.5814,1.8524;-1.2811,-1.0944,1.7465;-.6358,2.1266,1.3699;-1.4134,1.5289,1.4457;-.3785,-2.2166,1.1097;-.6745,2.4972,.4604;-2.5593,.1451,1.5184;-2.9203,.0279,.6044;-3.313,-.2261,-1.0546;-3.4959,.6187,-1.4844;-.9239,-1.1162,-2.0463;-.6289,-1.8997,-1.5413;-.2607,-.4453,-1.8217;-.458,2.8808,-1.287;.0071,3.7173,-1.4147;.2161,2.1956,-1.4201;.248,-3.0562,-.3976;.3736,-4.0052,-.5237;1.1357,-2.6645,-.3989; 0.5962724 0.4852265 0.4015242 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= 370 370 370 370 370 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= 1.70D-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= 372 371 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 -1.67418436e+00 1.30547871e+00 -2.73124415e-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 -0.000460218 0.004982974 0.006080279 -0.001913104 0.006993904 -0.006190418 -0.008904726 -0.005316384 0.001704738 0.009683015 -0.004976968 -0.001084943 0.000155861 0.000711935 0.001210784 -0.002608880 -0.003444027 -0.000633947 0.003497152 -0.002497418 -0.002579446 -0.000251315 0.002526381 0.001342264 -0.001413006 -0.001716825 -0.000622657 -0.002525088 0.000831632 0.002086124 0.000702682 0.001236656 -0.000198098 0.002131453 0.001846532 0.000878296 -0.001731580 0.000959205 0.000239845 -0.001397895 -0.000560900 -0.000745404 0.000700473 0.000359448 -0.000207612 0.001475993 -0.001446914 0.001288879 -0.000351954 0.000139597 -0.000114460 -0.001179196 0.001803060 0.000608519 0.002363299 0.001153388 -0.002352637 -0.001777745 0.002083944 -0.001763209 -0.001778248 -0.001351144 0.003311152 0.004331274 -0.002415411 -0.000677869 0.000710873 0.002295966 0.000363266 0.002941593 -0.002842567 0.000342486 -0.003741995 -0.000644626 -0.002130087 0.000698248 0.003342517 -0.000347326 -0.003641974 -0.000181933 0.000768615 0.004285006 -0.003872022 -0.000577135 0.009683015 0.002779078 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.557969197811 -936.557970988769 -0.000001790958 -936.557970983713 0.000000005056 -936.557971013321 -0.000000029609 -936.557971013574 -0.000000000252 -936.557971013625 -0.000000000051 -936.557971014 6 9.335138618798e+02 -4.118818692230e+03 1.299222172519e+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) PT26533.300S Fri May 5 10:45:37 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 0.984563 -0.424414 -0.447300 -0.407925 -0.919962 0.538967 0.556120 0.343803 0.426837 -0.786263 0.417860 -0.822786 0.409636 0.405078 0.441038 -0.796766 0.466245 -0.743756 0.310057 -0.663556 0.375249 0.299639 -0.587932 0.302545 0.306676 -0.655366 0.355800 0.315911 -0.00000 -24.66111 -24.65735 -24.65015 -19.16353 -19.14222 -19.13431 -19.13089 -19.12910 -19.12745 -19.12424 -19.12265 -6.87548 -1.21359 -1.17137 -1.16689 -1.06475 -1.03310 -1.02708 -1.02351 -1.01687 -1.01319 -1.00551 -1.00056 -0.60026 -0.57467 -0.55824 -0.55446 -0.54284 -0.53795 -0.53638 -0.53278 -0.53073 -0.52443 -0.51312 -0.50412 -0.44373 -0.43755 -0.43688 -0.42899 -0.42353 -0.41430 -0.40898 -0.40437 -0.39720 -0.39586 -0.38801 -0.38129 -0.37823 -0.37343 -0.33840 -0.33390 -0.33251 -0.33003 -0.32798 -0.32544 -0.32064 -0.00539 0.01967 0.02398 0.03358 0.05298 0.06734 0.07447 0.08443 0.09444 0.10893 0.11225 0.11727 0.12376 0.13917 0.14383 0.14590 0.15115 0.15682 0.16669 0.16988 0.17335 0.18221 0.18537 0.19360 0.19630 0.20044 0.20523 0.21148 0.21592 0.22195 0.22412 0.23490 0.23997 0.24313 0.24773 0.25768 0.25883 0.26281 0.26701 0.27176 0.27691 0.28264 0.28622 0.29180 0.29458 0.29924 0.30142 0.30748 0.31265 0.31492 0.31579 0.32939 0.34799 0.36163 0.37534 0.38556 0.38732 0.39448 0.42361 0.42894 0.43577 0.44931 0.45605 0.47076 0.48571 0.50358 0.50794 0.51860 0.52281 0.53478 0.54322 0.55275 0.55582 0.57133 0.57823 0.58549 0.59359 0.59875 0.60578 0.62555 0.63028 0.65539 0.66401 0.68032 0.69506 0.70384 0.70942 0.77985 0.92781 0.94567 0.95230 0.96614 0.97473 0.98747 0.99308 1.00080 1.00942 1.02002 1.02560 1.03640 1.04200 1.05972 1.06589 1.07017 1.07712 1.09161 1.09589 1.10275 1.10809 1.12074 1.13016 1.14857 1.15485 1.17775 1.24165 1.24940 1.26143 1.26628 1.28506 1.29462 1.29739 1.30718 1.31213 1.31638 1.33206 1.34564 1.35050 1.35635 1.36999 1.37306 1.38322 1.38467 1.39486 1.40060 1.41968 1.42890 1.43010 1.44288 1.46250 1.46655 1.48276 1.48564 1.49953 1.52233 1.53559 1.56523 1.57050 1.59012 1.59775 1.61638 1.62325 1.64175 1.65498 1.66849 1.69199 1.70323 1.72563 1.73549 1.74981 1.75377 1.76744 1.82230 1.83939 1.85234 1.87086 1.99853 2.01336 2.02514 2.02790 2.03791 2.05689 2.08403 2.13985 2.17315 2.18040 2.21414 2.22676 2.24654 2.26558 2.29349 2.32134 2.32650 2.35573 2.37105 2.40645 2.43004 2.45118 2.46492 2.53054 2.57807 2.59947 2.61915 2.65795 2.68991 2.70344 2.72909 2.74322 2.75639 2.77626 2.78317 2.82091 2.85191 2.90644 2.93249 3.07480 3.08400 3.08843 3.09627 3.11025 3.11886 3.12459 3.13317 3.14137 3.14593 3.15140 3.16480 3.18034 3.18669 3.23815 3.29614 3.30042 3.30656 3.32044 3.32314 3.33313 3.34377 3.37168 3.46967 3.61465 3.66104 3.68222 3.69935 3.70656 3.72252 3.74088 3.77102 3.79413 3.80304 3.81017 3.81436 3.82969 3.83972 3.87671 3.89429 3.90749 3.91001 3.91780 3.92023 3.93265 3.94655 3.95070 3.95298 3.97036 4.08186 4.23196 4.24367 4.37436 4.64345 4.65171 4.99345 5.00038 5.01069 5.01145 5.02556 5.03103 5.04628 5.12549 5.36466 5.38774 5.40105 5.43195 5.43454 5.46704 5.47584 5.57503 5.62509 5.62808 5.65464 5.66385 5.67456 5.69730 5.73289 5.74986 6.31663 6.32982 6.33940 6.39996 6.42354 6.44096 6.51669 6.61693 6.65320 14.54971 49.87096 49.88586 49.89842 49.91408 49.92787 49.93558 49.94289 49.98320 66.82632 66.83948 66.85232 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 1.069882 -0.476148 -0.458027 -0.390445 -0.914841 0.547634 0.559487 0.352210 0.405931 -0.749292 0.395968 -0.767078 0.403037 0.386224 0.400232 -0.776594 0.435876 -0.721204 0.309371 -0.679301 0.367921 0.300127 -0.659006 0.328145 0.323371 -0.682389 0.369286 0.319621 -0.00000 -2.10054865e+00 -5.10183209e-01 -9.25194399e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.3391 -1.2968 -0.2352 5.4993 -85.7687 -54.8615 -85.0877 -8.6551 -11.0109 -5.2000 -10.5294 20.3778 -9.8484 -8.6551 -11.0109 -5.2000 -73.3178 -46.7849 5.0647 24.5211 9.5733 27.3191 -7.8523 15.3109 -42.3603 5.7056 -1655.7431 -704.0238 -851.6612 -135.1829 -126.4096 -10.8608 -40.1987 -66.4330 -22.6345 -483.4211 -325.2237 -373.5528 -30.8611 -25.0285 -14.4947 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.557971 6.865E-9 1.9E-5 8.5596794,-1.8851248,-6.6745546,10.6837263,-9.927794,4.7111855 C01 [X(B1F3H16O8)] -1.0113018 1.8993398 -0.225673 0.000005760 0.000051314 -0.000037862 0.000011378 -0.000007151 -0.000000446 0.000006688 -0.000019290 -0.000007192 0.000040055 -0.000007002 -0.000018763 0.000008516 -0.000034363 0.000000548 0.000014290 0.000007041 -0.000017915 -0.000021777 0.000012423 0.000008045 -0.000018823 -0.000008084 0.000010450 -0.000019495 -0.000013958 -0.000005830 0.000030218 -0.000003163 0.000003493 -0.000006520 -0.000020422 0.000002472 -0.000003532 0.000031555 -0.000031219 0.000021869 -0.000015038 0.000056521 0.000007889 -0.000032080 0.000000695 -0.000012789 -0.000003729 -0.000019571 -0.000024553 0.000025166 0.000012422 -0.000009524 -0.000006722 0.000009632 -0.000011207 -0.000011266 0.000035742 -0.000021001 0.000010901 0.000012974 -0.000032312 -0.000000765 -0.000016122 0.000005508 0.000002071 0.000006109 0.000019856 0.000008916 0.000009055 -0.000000424 0.000025185 -0.000002750 -0.000010688 0.000028394 -0.000014216 -0.000003510 0.000020912 -0.000004305 -0.000010593 0.000011686 0.000002813 0.000002304 -0.000026150 0.000013599 0.000032417 -0.000026379 -0.000008380 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:.6428,-1.8646,.2402;.6338,-1.217,-1.0324;-.56,-2.5724,.402;1.7434,-2.7148,.3057;.7368,-.8573,1.3317;1.3499,-.0395,1.1506;-.1615,-.4491,1.6461;-.362,3.5325,1.7165;-1.3621,2.0219,-1.5361;-1.3718,.3283,2.0951;-1.1265,1.2372,1.81;2.0585,1.267,.9221;1.3092,1.8966,1.021;-2.0806,.0256,1.4918;2.2653,1.2505,-.0386;-.283,2.7081,1.2209;-.6222,2.8945,.31;-1.214,2.9706,-1.3071;-.5145,3.2687,-1.9017;-1.6402,.3241,-1.8527;-2.2424,-.0575,-1.1837;-.8026,-.1345,-1.684;2.4183,.8663,-1.7925;3.313,.5827,-2.0199;1.9046,.0459,-1.7236;-2.9636,-.9871,.2412;-3.8618,-1.3355,.3056;-2.3737,-1.7571,.2648; Gaussian 16 GINC-CIBELES2-251 LAMSABHI Optimization 8h2O-BF3/ CONF32 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:.6428,-1.8646,.2402;.6338,-1.217,-1.0324;-.56,-2.5724,.402;1.7434,-2.7148,.3057;.7368,-.8573,1.3317;1.3499,-.0395,1.1506;-.1615,-.4491,1.6461;-.362,3.5325,1.7165;-1.3621,2.0219,-1.5361;-1.3718,.3283,2.0951;-1.1265,1.2372,1.81;2.0585,1.267,.9221;1.3092,1.8966,1.021;-2.0806,.0256,1.4918;2.2653,1.2505,-.0386;-.283,2.7081,1.2209;-.6222,2.8945,.31;-1.214,2.9706,-1.3071;-.5145,3.2687,-1.9017;-1.6402,.3241,-1.8527;-2.2424,-.0575,-1.1837;-.8026,-.1345,-1.684;2.4183,.8663,-1.7925;3.313,.5827,-2.0199;1.9046,.0459,-1.7236;-2.9636,-.9871,.2412;-3.8618,-1.3355,.3056;-2.3737,-1.7571,.2648; Optimization 8h2O-BF3/ CONF32 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/CONF32/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 5 5 6 7 8 9 9 10 10 11 12 12 13 14 15 16 17 18 20 20 21 23 23 26 26 2 3 4 5 6 7 12 10 16 18 20 11 14 16 13 15 16 26 23 17 18 19 21 22 26 24 25 27 28 1.4279 1.4049 1.3922 1.4883 1.0381 1.0356 1.5037 1.5069 0.9651 0.9871 1.7493 0.9837 0.9787 1.7951 0.9837 0.9829 1.7982 1.8356 1.802 0.9897 1.7236 0.9653 0.9778 0.9697 1.8478 0.9657 0.9704 0.9655 0.9703 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 12 8 8 8 11 11 13 9 9 17 9 9 21 15 15 24 14 14 14 21 21 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 13 16 16 16 16 16 16 18 18 18 20 20 20 23 23 23 26 26 26 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 16 11 13 17 13 17 17 17 19 19 21 22 22 24 25 25 21 27 28 27 28 28 109.0131 108.8976 110.3079 111.3303 108.0919 109.1966 116.2671 115.7647 104.7588 100.9617 103.7972 106.7183 100.4803 103.4784 105.6198 167.0287 119.531 121.0042 106.4817 94.7462 107.1728 106.63 103.1031 105.2225 110.0443 110.6614 106.8707 103.2027 111.7431 93.7921 105.005 93.4427 126.953 97.3969 126.5891 100.4103 106.1125 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 5 5 18 10 10 12 16 20 5 5 18 10 10 12 16 20 6 7 9 11 14 15 17 21 6 7 9 11 14 15 17 21 12 10 20 16 26 23 18 26 12 10 20 16 26 23 18 26 9 9 5 2 1 1 1 1 9 9 5 2 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 174.2424 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.5685 177.877 169.4411 160.4762 166.6761 171.8635 164.6732 173.8339 187.4102 177.6525 189.6198 175.0984 178.6823 178.1953 179.5768 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 7 14 14 14 7 7 7 11 11 11 6 6 13 13 8 8 11 11 13 13 17 17 19 19 6 15 12 12 12 9 9 9 22 22 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 16 16 16 16 16 16 18 18 18 18 12 12 13 13 13 20 20 20 20 20 20 5 5 5 5 5 5 10 10 10 10 12 12 12 12 16 16 16 16 16 16 26 26 26 26 26 26 23 23 23 23 18 18 18 18 18 18 20 20 20 20 13 13 16 16 16 26 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 8 13 17 8 13 17 21 27 28 21 27 28 24 25 24 25 9 19 9 19 9 19 21 22 21 22 16 16 8 11 17 14 27 28 14 27 28 -37.9964 85.621 -157.0969 -33.4796 81.642 -154.7407 -114.6976 -4.7587 13.0693 123.0082 117.3506 9.1127 -9.4294 -117.6673 -139.753 -12.178 95.3018 114.6809 -117.7442 -10.2644 -73.4394 139.3078 27.0205 28.8887 -118.3641 129.3487 -101.583 4.3672 155.914 -98.1358 -160.5942 88.7273 -31.1467 -141.8252 67.2265 -43.452 56.1233 -55.0457 171.344 60.1749 -6.6333 100.6946 145.6138 16.7901 -92.7218 -35.8755 109.1347 -133.4549 74.0347 -140.9551 -23.5447 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00011 0.00040 0.00136 0.00170 0.00197 0.00239 0.00275 0.00365 0.00413 0.00439 0.00524 0.00626 0.00663 0.00723 0.00755 0.00833 0.00841 0.00969 0.01033 0.01054 0.01116 0.01180 0.01239 0.01284 0.01357 0.01403 0.01479 0.01578 0.01664 0.01684 0.01840 0.02002 0.02054 0.02226 0.02248 0.02463 0.02588 0.02616 0.03049 0.03390 0.04046 0.04826 0.05009 0.05396 0.05480 0.05787 0.06116 0.06452 0.07015 0.07856 0.08288 0.09660 0.10004 0.14415 0.17647 0.19842 0.25441 0.27487 0.28708 0.29608 0.33417 0.38892 0.42130 0.43127 0.44254 0.45163 0.45258 0.45993 0.47322 0.49924 0.50237 0.50257 0.52313 0.52598 0.52667 0.52723 0.53232 0.54970 Angle between quadratic step and forces= 79.72 degrees. 1 2 3 0.01196863 0.00008606 0.00000002 0.00007612 0.00001358 0.00001358 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 2.69833 2.65484 2.63095 2.81245 1.96170 1.95693 2.84149 2.84758 1.82374 1.86543 3.30573 1.85884 1.84956 3.39219 1.85887 1.85738 3.39808 3.46875 3.40537 1.87029 3.25721 1.82416 1.84769 1.83246 3.49183 1.82486 1.83378 1.82462 1.83365 1.90264 1.90062 1.92524 1.94308 1.88656 1.90584 2.02924 2.02048 1.82839 1.76211 1.81160 1.86259 1.75371 1.80604 1.84341 2.91520 2.08621 2.11192 1.85846 1.65363 1.87052 1.86104 1.79949 1.83648 1.92064 1.93141 1.86525 1.80123 1.95028 1.63698 1.83268 1.63088 2.21575 1.69990 2.20940 1.75249 1.85201 3.04110 3.08170 3.10454 2.95730 2.80084 2.90905 2.99958 2.87409 3.03397 3.27093 3.10062 3.30949 3.05604 3.11859 3.11009 3.13421 -0.66316 1.49437 -2.74186 -0.58433 1.42492 -2.70073 -2.00185 -0.08305 0.22810 2.14690 2.04815 0.15905 -0.16457 -2.05368 -2.43915 -0.21255 1.66333 2.00156 -2.05502 -0.17915 -1.28176 2.43138 0.47160 0.50420 -2.06584 2.25756 -1.77296 0.07622 2.72121 -1.71279 -2.80290 1.54858 -0.54361 -2.47532 1.17332 -0.75838 0.97954 -0.96073 2.99052 1.05025 -0.11577 1.75745 2.54144 0.29304 -1.61830 -0.62615 1.90476 -2.32923 1.29215 -2.46013 -0.41093 -0.00002 0.00002 0.00003 0.00001 0.00002 0.00003 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00002 0.00001 -0.00000 -0.00000 0.00001 0.00002 -0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00003 -0.00001 -0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 -0.00000 0.00010 -0.00015 -0.00051 0.00085 0.00196 -0.00287 -0.00005 -0.00003 0.00133 0.00003 0.00021 -0.00101 -0.00024 0.00007 0.00347 -0.00230 -0.00067 0.00006 -0.00112 -0.00001 -0.00016 0.00013 0.00237 -0.00001 -0.00002 0.00004 0.00006 -0.00002 -0.00013 0.00021 0.00007 -0.00015 0.00002 -0.00039 -0.00012 -0.00002 0.00046 -0.00000 0.00027 -0.00060 -0.00026 -0.00053 -0.00178 0.00141 0.00470 0.00010 0.00014 -0.00140 -0.00629 0.00756 0.00005 -0.00159 -0.00103 -0.00924 -0.00020 0.00221 0.00006 0.00008 0.00408 -0.00746 -0.00127 0.00612 -0.00261 -0.00015 0.00002 0.00113 0.00096 -0.00032 0.00254 0.00109 0.00241 -0.00344 -0.00025 -0.00039 0.00052 0.00139 -0.00049 -0.00149 0.00202 0.00403 -0.00242 -0.00292 -0.00243 -0.00293 -0.00244 -0.00294 0.00425 0.00483 0.00386 0.00444 0.00129 0.00219 0.00196 0.00286 -0.01244 -0.00549 -0.01247 -0.01252 -0.00557 -0.01255 0.00074 -0.00589 -0.00182 0.00196 -0.00468 -0.00060 -0.00105 -0.00051 -0.00031 0.00024 0.01529 0.01210 0.01644 0.01324 0.01503 0.01183 -0.01871 -0.01354 -0.01723 -0.01207 -0.03118 -0.03182 0.03795 0.03322 0.03588 0.01179 0.01359 0.01273 0.00019 0.00199 0.00112 0.00016 -0.00000 0.00010 -0.00015 -0.00051 0.00086 0.00196 -0.00286 -0.00005 -0.00004 0.00133 0.00004 0.00021 -0.00101 -0.00025 0.00007 0.00346 -0.00230 -0.00067 0.00005 -0.00112 -0.00001 -0.00016 0.00013 0.00238 -0.00001 -0.00002 0.00004 0.00006 -0.00002 -0.00013 0.00021 0.00007 -0.00015 0.00002 -0.00039 -0.00012 -0.00002 0.00046 -0.00001 0.00025 -0.00063 -0.00026 -0.00052 -0.00183 0.00143 0.00469 0.00011 0.00011 -0.00142 -0.00628 0.00752 0.00007 -0.00160 -0.00106 -0.00925 -0.00021 0.00221 0.00006 0.00008 0.00407 -0.00749 -0.00127 0.00614 -0.00261 -0.00016 -0.00001 0.00111 0.00092 -0.00034 0.00252 0.00109 0.00239 -0.00343 -0.00026 -0.00040 0.00049 0.00137 -0.00047 -0.00149 0.00199 0.00401 -0.00242 -0.00292 -0.00243 -0.00293 -0.00244 -0.00294 0.00426 0.00483 0.00386 0.00442 0.00129 0.00219 0.00197 0.00287 -0.01244 -0.00550 -0.01247 -0.01251 -0.00557 -0.01254 0.00074 -0.00587 -0.00182 0.00196 -0.00465 -0.00060 -0.00106 -0.00052 -0.00029 0.00025 0.01531 0.01211 0.01646 0.01326 0.01501 0.01181 -0.01869 -0.01354 -0.01722 -0.01207 -0.03116 -0.03181 0.03796 0.03321 0.03589 0.01179 0.01362 0.01274 0.00017 0.00201 0.00113 2.69850 2.65484 2.63105 2.81230 1.96119 1.95779 2.84345 2.84472 1.82370 1.86539 3.30706 1.85888 1.84977 3.39118 1.85862 1.85745 3.40154 3.46645 3.40469 1.87034 3.25609 1.82415 1.84753 1.83259 3.49421 1.82485 1.83376 1.82465 1.83371 1.90262 1.90049 1.92545 1.94315 1.88641 1.90586 2.02885 2.02036 1.82836 1.76258 1.81160 1.86284 1.75309 1.80577 1.84290 2.91337 2.08764 2.11661 1.85857 1.65374 1.86910 1.85477 1.80701 1.83655 1.91904 1.93035 1.85600 1.80102 1.95250 1.63704 1.83276 1.63496 2.20826 1.69863 2.21554 1.74988 1.85185 3.04110 3.08281 3.10546 2.95696 2.80336 2.91014 3.00197 2.87066 3.03372 3.27053 3.10111 3.31086 3.05558 3.11711 3.11209 3.13822 -0.66558 1.49145 -2.74429 -0.58726 1.42248 -2.70367 -1.99759 -0.07823 0.23196 2.15132 2.04944 0.16124 -0.16260 -2.05081 -2.45159 -0.21805 1.65086 1.98905 -2.06059 -0.19168 -1.28102 2.42551 0.46978 0.50616 -2.07049 2.25696 -1.77402 0.07570 2.72092 -1.71254 -2.78759 1.56069 -0.52715 -2.46205 1.18833 -0.74657 0.96084 -0.97427 2.97329 1.03818 -0.14694 1.72564 2.57940 0.32625 -1.58241 -0.61436 1.91838 -2.31649 1.29232 -2.45812 -0.40981 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000008 0.059795 0.011964 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.586550e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 949.5433149153 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) -0.0300927919 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.427897 0.000000 1.404883 2.306437 0.000000 1.392237 2.294543 2.309747 0.000000 1.488284 2.393530 2.342496 2.348603 0.000000 2.158723 2.581600 3.259374 2.832989 1.038088 0.000000 2.151101 2.897700 2.492932 3.249348 1.035562 1.642477 0.000000 5.684879 5.577238 6.247876 6.741728 4.541560 4.001207 3.987274 0.000000 4.720146 3.837704 5.050442 5.955859 4.573798 4.338457 4.204055 3.723054 0.000000 3.508257 4.023837 3.455292 4.708063 2.536606 2.904276 1.506875 3.380807 4.006723 0.000000 3.900820 4.147459 4.100773 5.110522 2.843922 2.863137 1.949862 2.421039 3.444955 0.983656 0.000000 3.503735 3.466986 4.676232 4.041472 2.535183 1.503651 2.897808 3.409130 4.279371 3.744771 3.306563 0.000000 3.898784 3.790395 4.883469 4.686651 2.829860 1.940791 2.838297 2.439811 3.700032 3.286420 2.643845 0.983672 0.000000 3.543471 3.909406 3.201445 4.851688 2.956809 3.448011 1.982947 3.911766 3.697216 0.978746 1.574619 4.358544 3.900306 0.000000 3.523389 3.120567 4.773935 4.014271 2.942265 1.978880 3.408254 3.897464 3.999410 4.316366 3.862880 0.982883 1.566626 4.767455 0.000000 4.767496 4.617853 5.350784 5.861010 3.710081 3.196950 3.188091 0.965084 3.039139 2.759244 1.795069 2.765587 1.798187 3.240467 3.194441 0.000000 4.924864 4.503784 5.467971 6.087672 4.119089 3.633708 3.630055 1.566172 2.171833 3.214610 2.291486 3.195243 2.287285 3.428372 3.340923 0.989715 0.000000 5.405681 4.585446 5.837251 6.608404 5.042034 4.655562 4.639400 3.191142 0.987141 4.310625 3.567721 4.310567 3.597242 4.154222 4.083295 2.706722 1.723644 0.000000 5.681382 4.711269 6.279124 6.765553 5.389332 4.871982 5.151133 3.630979 1.551340 5.035410 4.275337 4.312901 3.708213 4.948340 3.907853 3.180949 2.245731 0.965303 0.000000 3.792430 2.866871 3.826246 5.034071 4.145637 4.253503 3.876385 4.966527 1.749316 3.956900 3.809627 4.718964 4.407908 3.386552 4.404728 4.119785 3.510042 2.735583 3.152824 0.000000 3.690191 3.104873 3.416084 5.016576 3.980286 4.284132 3.534329 4.983429 2.285416 3.414220 3.447263 4.968532 4.614430 2.681618 4.831300 4.155724 3.683783 3.200372 3.816426 0.977755 0.000000 2.963910 1.913027 3.217671 4.135046 3.462164 3.560451 3.405826 5.020341 2.232710 3.849579 3.767567 4.116016 3.987715 3.426992 3.746638 4.097415 3.630869 3.154861 3.422323 0.969695 1.526241 0.000000 3.839598 2.846498 5.050827 4.205052 3.944543 3.259404 4.495584 5.210740 3.961398 5.455980 5.067741 2.767586 3.194966 5.633249 1.802042 4.446345 4.216521 4.225840 3.792722 4.094983 4.790290 3.374570 0.000000 4.269351 3.375221 5.551575 4.329623 4.465836 3.780535 5.155224 6.013899 4.915444 6.240545 5.899646 3.270714 3.871514 6.460068 2.338625 5.286853 5.124298 5.167584 4.677385 4.962703 5.654367 4.191085 0.965673 0.000000 3.016440 1.920354 4.177080 3.430120 3.393326 2.928441 3.983592 5.397002 3.822427 5.039505 4.805570 2.917973 3.363393 5.120620 2.102455 4.532417 4.316786 4.295715 4.033606 3.558013 4.183336 2.713503 0.970393 1.536039 0.000000 3.711675 3.823175 2.883882 5.014503 3.859981 4.509067 3.180478 5.419508 3.844148 2.775084 3.283848 5.546702 5.213492 1.835583 5.694430 4.669077 4.533573 4.595808 5.357415 2.802701 1.847797 3.017153 6.044552 6.853665 5.350463 0.000000 4.536050 4.692023 3.527232 5.772398 4.735916 5.436524 4.034256 6.159246 4.573034 3.488654 4.045240 6.496359 6.139815 2.536249 6.659364 5.476943 5.328013 5.306058 6.105381 3.514029 2.544321 3.841834 6.977852 7.782370 6.267205 0.965546 0.000000 3.018529 3.319595 1.993294 4.227213 3.409296 4.195271 2.917690 5.842416 4.306667 2.950012 3.592927 5.405675 5.242608 2.183919 5.536965 5.022313 4.970605 5.115365 5.780070 3.058319 2.236928 2.983109 5.837690 6.559966 5.050630 0.970325 1.547201 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:1.9667,.2067,.0217;1.2015,.5737,-1.1267;2.3756,-1.1309,-.1091;3.0598,1.0624,.1275;1.1371,.3182,1.2523;.4772,1.1187,1.2906;.5604,-.5104,1.483;-3.3193,.1597,2.1131;-2.4591,-.5346,-1.442;-.4331,-1.5814,1.8524;-1.2811,-1.0944,1.7465;-.6358,2.1266,1.3699;-1.4134,1.5289,1.4457;-.3785,-2.2166,1.1097;-.6745,2.4972,.4604;-2.5593,.1451,1.5184;-2.9203,.0279,.6044;-3.313,-.2261,-1.0546;-3.4959,.6187,-1.4844;-.9239,-1.1162,-2.0463;-.6289,-1.8997,-1.5413;-.2607,-.4453,-1.8217;-.458,2.8808,-1.287;.0071,3.7173,-1.4147;.2161,2.1956,-1.4201;.248,-3.0562,-.3976;.3736,-4.0052,-.5237;1.1357,-2.6645,-.3989; 0.5962724 0.4852265 0.4015242 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= 1.70D-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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.557971013597 -936.557971014 1 9.335138511768e+02 -4.118818685276e+03 1.299222176267e+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= 870000000 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= 3.95D+01 1.15D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.96D-14 1.15D-09 XBig12= 1.82D+00 1.69D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 3.70D-02 1.80D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 1.11D-04 8.50D-04. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 2.12D-07 3.69D-05. 58 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 3.39D-10 1.51D-06. 8 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 3.03D-13 3.69D-08. 1 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 3.36D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 487 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 105.214 -1.933 107.771 -1.545 -1.176 101.012 99.083 -1.355 102.443 -1.325 -1.281 93.805 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7720.300S Fri May 5 11:01:43 2023 -24.66111 -24.65735 -24.65015 -19.16353 -19.14222 -19.13431 -19.13089 -19.12910 -19.12745 -19.12424 -19.12265 -6.87548 -1.21359 -1.17137 -1.16689 -1.06475 -1.03310 -1.02708 -1.02351 -1.01687 -1.01319 -1.00551 -1.00056 -0.60026 -0.57467 -0.55824 -0.55446 -0.54284 -0.53795 -0.53638 -0.53278 -0.53073 -0.52443 -0.51312 -0.50412 -0.44373 -0.43755 -0.43688 -0.42899 -0.42353 -0.41430 -0.40898 -0.40437 -0.39720 -0.39586 -0.38801 -0.38129 -0.37823 -0.37343 -0.33840 -0.33390 -0.33251 -0.33003 -0.32798 -0.32544 -0.32064 -0.00539 0.01967 0.02398 0.03358 0.05298 0.06734 0.07447 0.08443 0.09444 0.10893 0.11225 0.11727 0.12376 0.13917 0.14383 0.14590 0.15115 0.15682 0.16669 0.16988 0.17335 0.18221 0.18537 0.19360 0.19630 0.20044 0.20523 0.21148 0.21592 0.22195 0.22412 0.23490 0.23997 0.24313 0.24773 0.25768 0.25883 0.26281 0.26701 0.27176 0.27691 0.28264 0.28622 0.29180 0.29458 0.29924 0.30142 0.30748 0.31265 0.31492 0.31579 0.32939 0.34799 0.36163 0.37534 0.38556 0.38732 0.39448 0.42361 0.42894 0.43577 0.44931 0.45605 0.47076 0.48571 0.50358 0.50794 0.51860 0.52281 0.53478 0.54322 0.55275 0.55582 0.57133 0.57823 0.58549 0.59359 0.59875 0.60578 0.62555 0.63028 0.65539 0.66401 0.68032 0.69506 0.70384 0.70942 0.77985 0.92781 0.94567 0.95230 0.96614 0.97473 0.98747 0.99308 1.00080 1.00942 1.02002 1.02560 1.03640 1.04200 1.05972 1.06589 1.07017 1.07712 1.09161 1.09589 1.10275 1.10809 1.12074 1.13016 1.14857 1.15485 1.17775 1.24165 1.24940 1.26143 1.26628 1.28506 1.29462 1.29739 1.30718 1.31213 1.31638 1.33206 1.34564 1.35050 1.35635 1.36999 1.37306 1.38322 1.38467 1.39486 1.40060 1.41968 1.42890 1.43010 1.44288 1.46250 1.46655 1.48276 1.48564 1.49953 1.52233 1.53559 1.56523 1.57050 1.59012 1.59775 1.61638 1.62325 1.64175 1.65498 1.66849 1.69199 1.70323 1.72563 1.73549 1.74981 1.75377 1.76744 1.82230 1.83939 1.85234 1.87086 1.99853 2.01336 2.02514 2.02790 2.03791 2.05689 2.08403 2.13985 2.17315 2.18040 2.21414 2.22676 2.24654 2.26558 2.29349 2.32134 2.32650 2.35573 2.37105 2.40645 2.43004 2.45118 2.46492 2.53054 2.57807 2.59947 2.61915 2.65795 2.68991 2.70344 2.72909 2.74322 2.75639 2.77626 2.78317 2.82091 2.85191 2.90644 2.93249 3.07480 3.08400 3.08843 3.09627 3.11025 3.11886 3.12459 3.13317 3.14137 3.14593 3.15140 3.16480 3.18034 3.18669 3.23815 3.29614 3.30042 3.30656 3.32044 3.32314 3.33313 3.34377 3.37168 3.46967 3.61465 3.66104 3.68222 3.69935 3.70656 3.72252 3.74088 3.77102 3.79413 3.80304 3.81017 3.81436 3.82969 3.83972 3.87671 3.89429 3.90749 3.91001 3.91780 3.92023 3.93265 3.94655 3.95070 3.95298 3.97036 4.08186 4.23196 4.24367 4.37436 4.64345 4.65171 4.99345 5.00038 5.01069 5.01145 5.02556 5.03103 5.04628 5.12549 5.36466 5.38774 5.40105 5.43195 5.43454 5.46704 5.47584 5.57503 5.62509 5.62808 5.65464 5.66385 5.67456 5.69730 5.73289 5.74986 6.31663 6.32982 6.33940 6.39996 6.42354 6.44096 6.51670 6.61693 6.65320 14.54971 49.87096 49.88586 49.89842 49.91408 49.92787 49.93558 49.94289 49.98320 66.82632 66.83948 66.85232 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 1.069881 -0.476148 -0.458027 -0.390444 -0.914840 0.547634 0.559487 0.352209 0.405931 -0.749292 0.395968 -0.767078 0.403037 0.386224 0.400232 -0.776593 0.435876 -0.721204 0.309371 -0.679301 0.367921 0.300127 -0.659006 0.328145 0.323371 -0.682389 0.369286 0.319621 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 1.069881 -0.476148 -0.458027 -0.390444 0.192281 0.032901 0.036191 0.011492 -0.005902 -0.011252 -0.007490 0.006518 -0.00000 -2.10054867e+00 -5.10182984e-01 -9.25192058e-02 1.05214273e+02 -1.93315057e+00 1.07771189e+02 -1.54489868e+00 -1.17581401e+00 1.01011761e+02 -13.2593 -0.0014 -0.0010 -0.0006 6.8681 13.9916 18.3428 31.5330 50.8084 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 14.5861 29.4110 50.6335 56.3227 63.8186 70.5930 85.6574 102.3654 114.5806 120.9659 135.3050 143.2891 158.7408 174.5963 189.0474 210.4035 217.6067 226.3272 237.3998 244.8826 251.4762 261.8995 277.2698 278.3187 299.4417 332.6587 334.4161 355.9453 372.2306 412.6004 450.7092 456.0886 473.5281 495.2186 507.9739 512.3464 514.6596 541.0172 577.6249 624.8402 633.4121 716.3520 736.7690 759.3858 774.5708 814.5171 834.7555 841.1427 929.0760 982.1567 1029.2021 1044.6790 1189.0444 1337.0541 1584.2019 1600.0697 1602.9148 1622.1724 1630.1436 1645.6269 1657.7576 1768.5775 2336.4421 2544.8474 3269.0259 3354.7875 3421.0136 3445.1942 3464.5594 3533.5025 3562.0440 3715.5966 3721.8994 3743.1533 3828.2072 3831.3338 3834.4018 3840.5970 5.6772 5.8324 7.7552 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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 -936.557971 1.959E-9 1.901E-5 0.2099491 0.2335641 -936.324407 -936.3234628 -936.4010508 8.5596802,-1.8851265,-6.6745537,10.683727,-9.927793,4.7111862 C01 [X(B1F3H16O8)] -1.0113016 1.8993399 -0.2256728 2.2736713 -0.0638643 -0.0071194 -0.0419472 2.4433819 0.0461908 -0.0233521 0.0831426 2.3590836 -0.722738 0.0050895 -0.008478 0.0055934 -0.8551419 0.3531129 -0.006244 0.3340384 -1.2389399 -1.208328 -0.2964113 0.0625555 -0.2694549 -0.8212973 0.0285615 0.0595706 0.0194396 -0.5918399 -1.0296458 0.3877955 -0.0157604 0.3667072 -0.9113385 0.0065625 -0.0166898 -0.002714 -0.5965953 -1.389146 -0.0763706 0.2264775 -0.0904273 -1.6155984 -0.3100188 0.2415864 -0.3288099 -1.0757048 0.785258 0.6317919 -0.0663286 0.6316913 1.3393882 -0.1863615 -0.0827633 -0.2102751 0.4056614 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-0.1046201 0.3458094 0.0065281 0.0143958 0.0100719 0.4305099 106.1089456|2.0910448|106.4303379|-2.6508309|0.1084844|101.4579399 0.000005774 0.000051331 -0.000037857 0.000011375 -0.000007123 -0.000000503 0.000006629 -0.000019330 -0.000007180 0.000040101 -0.000007039 -0.000018758 0.000008495 -0.000034297 0.000000599 0.000014291 0.000007025 -0.000017912 -0.000021741 0.000012398 0.000008024 -0.000018823 -0.000008126 0.000010419 -0.000019499 -0.000013965 -0.000005833 0.000030210 -0.000003175 0.000003531 -0.000006504 -0.000020393 0.000002460 -0.000003548 0.000031559 -0.000031243 0.000021890 -0.000015051 0.000056522 0.000007872 -0.000032093 0.000000675 -0.000012791 -0.000003723 -0.000019545 -0.000024582 0.000025213 0.000012386 -0.000009498 -0.000006724 0.000009714 -0.000011215 -0.000011261 0.000035731 -0.000020994 0.000010901 0.000012973 -0.000032316 -0.000000748 -0.000016147 0.000005491 0.000002064 0.000006133 0.000019877 0.000008908 0.000009058 -0.000000408 0.000025155 -0.000002749 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16 3-Jul-2019 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:.6428,-1.8646,.2402;.6338,-1.217,-1.0324;-.56,-2.5724,.402;1.7434,-2.7148,.3057;.7368,-.8573,1.3317;1.3499,-.0395,1.1506;-.1615,-.4491,1.6461;-.362,3.5325,1.7165;-1.3621,2.0219,-1.5361;-1.3718,.3283,2.0951;-1.1265,1.2372,1.81;2.0585,1.267,.9221;1.3092,1.8966,1.021;-2.0806,.0256,1.4918;2.2653,1.2505,-.0386;-.283,2.7081,1.2209;-.6222,2.8945,.31;-1.214,2.9706,-1.3071;-.5145,3.2687,-1.9017;-1.6402,.3241,-1.8527;-2.2424,-.0575,-1.1837;-.8026,-.1345,-1.684;2.4183,.8663,-1.7925;3.313,.5827,-2.0199;1.9046,.0459,-1.7236;-2.9636,-.9871,.2412;-3.8618,-1.3355,.3056;-2.3737,-1.7571,.2648; 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/ CONF32 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 56 949.5433149153 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) -0.0300927919 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.427897 0.000000 1.404883 2.306437 0.000000 1.392237 2.294543 2.309747 0.000000 1.488284 2.393530 2.342496 2.348603 0.000000 2.158723 2.581600 3.259374 2.832989 1.038088 0.000000 2.151101 2.897700 2.492932 3.249348 1.035562 1.642477 0.000000 5.684879 5.577238 6.247876 6.741728 4.541560 4.001207 3.987274 0.000000 4.720146 3.837704 5.050442 5.955859 4.573798 4.338457 4.204055 3.723054 0.000000 3.508257 4.023837 3.455292 4.708063 2.536606 2.904276 1.506875 3.380807 4.006723 0.000000 3.900820 4.147459 4.100773 5.110522 2.843922 2.863137 1.949862 2.421039 3.444955 0.983656 0.000000 3.503735 3.466986 4.676232 4.041472 2.535183 1.503651 2.897808 3.409130 4.279371 3.744771 3.306563 0.000000 3.898784 3.790395 4.883469 4.686651 2.829860 1.940791 2.838297 2.439811 3.700032 3.286420 2.643845 0.983672 0.000000 3.543471 3.909406 3.201445 4.851688 2.956809 3.448011 1.982947 3.911766 3.697216 0.978746 1.574619 4.358544 3.900306 0.000000 3.523389 3.120567 4.773935 4.014271 2.942265 1.978880 3.408254 3.897464 3.999410 4.316366 3.862880 0.982883 1.566626 4.767455 0.000000 4.767496 4.617853 5.350784 5.861010 3.710081 3.196950 3.188091 0.965084 3.039139 2.759244 1.795069 2.765587 1.798187 3.240467 3.194441 0.000000 4.924864 4.503784 5.467971 6.087672 4.119089 3.633708 3.630055 1.566172 2.171833 3.214610 2.291486 3.195243 2.287285 3.428372 3.340923 0.989715 0.000000 5.405681 4.585446 5.837251 6.608404 5.042034 4.655562 4.639400 3.191142 0.987141 4.310625 3.567721 4.310567 3.597242 4.154222 4.083295 2.706722 1.723644 0.000000 5.681382 4.711269 6.279124 6.765553 5.389332 4.871982 5.151133 3.630979 1.551340 5.035410 4.275337 4.312901 3.708213 4.948340 3.907853 3.180949 2.245731 0.965303 0.000000 3.792430 2.866871 3.826246 5.034071 4.145637 4.253503 3.876385 4.966527 1.749316 3.956900 3.809627 4.718964 4.407908 3.386552 4.404728 4.119785 3.510042 2.735583 3.152824 0.000000 3.690191 3.104873 3.416084 5.016576 3.980286 4.284132 3.534329 4.983429 2.285416 3.414220 3.447263 4.968532 4.614430 2.681618 4.831300 4.155724 3.683783 3.200372 3.816426 0.977755 0.000000 2.963910 1.913027 3.217671 4.135046 3.462164 3.560451 3.405826 5.020341 2.232710 3.849579 3.767567 4.116016 3.987715 3.426992 3.746638 4.097415 3.630869 3.154861 3.422323 0.969695 1.526241 0.000000 3.839598 2.846498 5.050827 4.205052 3.944543 3.259404 4.495584 5.210740 3.961398 5.455980 5.067741 2.767586 3.194966 5.633249 1.802042 4.446345 4.216521 4.225840 3.792722 4.094983 4.790290 3.374570 0.000000 4.269351 3.375221 5.551575 4.329623 4.465836 3.780535 5.155224 6.013899 4.915444 6.240545 5.899646 3.270714 3.871514 6.460068 2.338625 5.286853 5.124298 5.167584 4.677385 4.962703 5.654367 4.191085 0.965673 0.000000 3.016440 1.920354 4.177080 3.430120 3.393326 2.928441 3.983592 5.397002 3.822427 5.039505 4.805570 2.917973 3.363393 5.120620 2.102455 4.532417 4.316786 4.295715 4.033606 3.558013 4.183336 2.713503 0.970393 1.536039 0.000000 3.711675 3.823175 2.883882 5.014503 3.859981 4.509067 3.180478 5.419508 3.844148 2.775084 3.283848 5.546702 5.213492 1.835583 5.694430 4.669077 4.533573 4.595808 5.357415 2.802701 1.847797 3.017153 6.044552 6.853665 5.350463 0.000000 4.536050 4.692023 3.527232 5.772398 4.735916 5.436524 4.034256 6.159246 4.573034 3.488654 4.045240 6.496359 6.139815 2.536249 6.659364 5.476943 5.328013 5.306058 6.105381 3.514029 2.544321 3.841834 6.977852 7.782370 6.267205 0.965546 0.000000 3.018529 3.319595 1.993294 4.227213 3.409296 4.195271 2.917690 5.842416 4.306667 2.950012 3.592927 5.405675 5.242608 2.183919 5.536965 5.022313 4.970605 5.115365 5.780070 3.058319 2.236928 2.983109 5.837690 6.559966 5.050630 0.970325 1.547201 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:1.9667,.2067,.0217;1.2015,.5737,-1.1267;2.3756,-1.1309,-.1091;3.0598,1.0624,.1275;1.1371,.3182,1.2523;.4772,1.1187,1.2906;.5604,-.5104,1.483;-3.3193,.1597,2.1131;-2.4591,-.5346,-1.442;-.4331,-1.5814,1.8524;-1.2811,-1.0944,1.7465;-.6358,2.1266,1.3699;-1.4134,1.5289,1.4457;-.3785,-2.2166,1.1097;-.6745,2.4972,.4604;-2.5593,.1451,1.5184;-2.9203,.0279,.6044;-3.313,-.2261,-1.0546;-3.4959,.6187,-1.4844;-.9239,-1.1162,-2.0463;-.6289,-1.8997,-1.5413;-.2607,-.4453,-1.8217;-.458,2.8808,-1.287;.0071,3.7173,-1.4147;.2161,2.1956,-1.4201;.248,-3.0562,-.3976;.3736,-4.0052,-.5237;1.1357,-2.6645,-.3989; 0.5962724 0.4852265 0.4015242 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= 1.70D-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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.557971013632 -936.557971014 1 9.335138676848e+02 -4.118818692801e+03 1.299222167285e+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. PT107.600S Fri May 5 11:01:57 2023 -24.66111 -24.65736 -24.65015 -19.16353 -19.14222 -19.13431 -19.13089 -19.12910 -19.12745 -19.12424 -19.12265 -6.87548 -1.21359 -1.17137 -1.16689 -1.06475 -1.03310 -1.02708 -1.02351 -1.01687 -1.01319 -1.00551 -1.00056 -0.60026 -0.57467 -0.55824 -0.55446 -0.54284 -0.53795 -0.53638 -0.53278 -0.53073 -0.52443 -0.51312 -0.50412 -0.44373 -0.43755 -0.43688 -0.42899 -0.42353 -0.41430 -0.40898 -0.40437 -0.39720 -0.39586 -0.38801 -0.38129 -0.37823 -0.37343 -0.33840 -0.33390 -0.33251 -0.33003 -0.32798 -0.32544 -0.32064 -0.00539 0.01967 0.02398 0.03358 0.05298 0.06734 0.07447 0.08443 0.09444 0.10893 0.11225 0.11727 0.12376 0.13917 0.14383 0.14590 0.15115 0.15682 0.16669 0.16988 0.17335 0.18221 0.18537 0.19360 0.19630 0.20044 0.20523 0.21148 0.21592 0.22195 0.22412 0.23490 0.23997 0.24313 0.24773 0.25768 0.25883 0.26281 0.26701 0.27176 0.27691 0.28264 0.28622 0.29180 0.29458 0.29924 0.30142 0.30748 0.31265 0.31492 0.31579 0.32939 0.34799 0.36163 0.37534 0.38556 0.38732 0.39448 0.42361 0.42894 0.43577 0.44931 0.45605 0.47076 0.48571 0.50358 0.50794 0.51860 0.52281 0.53478 0.54322 0.55275 0.55582 0.57133 0.57823 0.58549 0.59359 0.59875 0.60578 0.62555 0.63028 0.65539 0.66401 0.68032 0.69506 0.70384 0.70942 0.77985 0.92781 0.94567 0.95230 0.96614 0.97473 0.98747 0.99308 1.00080 1.00942 1.02002 1.02560 1.03640 1.04200 1.05972 1.06589 1.07017 1.07712 1.09161 1.09589 1.10275 1.10809 1.12074 1.13016 1.14857 1.15485 1.17775 1.24165 1.24940 1.26143 1.26628 1.28506 1.29462 1.29739 1.30718 1.31213 1.31638 1.33206 1.34564 1.35050 1.35635 1.36999 1.37306 1.38322 1.38467 1.39486 1.40060 1.41968 1.42890 1.43010 1.44288 1.46250 1.46655 1.48276 1.48564 1.49953 1.52233 1.53559 1.56523 1.57050 1.59012 1.59775 1.61638 1.62325 1.64175 1.65498 1.66849 1.69199 1.70323 1.72563 1.73549 1.74981 1.75377 1.76744 1.82230 1.83939 1.85234 1.87086 1.99853 2.01336 2.02514 2.02790 2.03791 2.05689 2.08403 2.13985 2.17315 2.18040 2.21414 2.22676 2.24654 2.26558 2.29349 2.32134 2.32650 2.35573 2.37105 2.40645 2.43004 2.45118 2.46492 2.53054 2.57807 2.59947 2.61915 2.65795 2.68991 2.70344 2.72909 2.74322 2.75639 2.77626 2.78317 2.82091 2.85191 2.90644 2.93249 3.07480 3.08400 3.08843 3.09627 3.11025 3.11886 3.12459 3.13317 3.14137 3.14593 3.15140 3.16480 3.18034 3.18669 3.23815 3.29614 3.30042 3.30656 3.32044 3.32314 3.33313 3.34377 3.37168 3.46967 3.61465 3.66104 3.68222 3.69935 3.70656 3.72252 3.74088 3.77102 3.79413 3.80304 3.81017 3.81436 3.82969 3.83972 3.87671 3.89429 3.90749 3.91001 3.91780 3.92023 3.93265 3.94655 3.95070 3.95298 3.97036 4.08186 4.23196 4.24367 4.37436 4.64345 4.65171 4.99345 5.00038 5.01069 5.01145 5.02556 5.03103 5.04628 5.12549 5.36466 5.38774 5.40105 5.43195 5.43454 5.46704 5.47584 5.57503 5.62509 5.62808 5.65464 5.66385 5.67456 5.69730 5.73289 5.74986 6.31663 6.32982 6.33940 6.39996 6.42354 6.44096 6.51669 6.61692 6.65320 14.54971 49.87096 49.88586 49.89842 49.91408 49.92787 49.93558 49.94289 49.98320 66.82632 66.83948 66.85232 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 1.069882 -0.476149 -0.458027 -0.390444 -0.914841 0.547634 0.559487 0.352210 0.405931 -0.749291 0.395968 -0.767078 0.403037 0.386224 0.400232 -0.776594 0.435877 -0.721204 0.309371 -0.679300 0.367921 0.300127 -0.659006 0.328145 0.323371 -0.682389 0.369286 0.319621 0.00000 -5.3391 -1.2968 -0.2352 5.4993 -85.7687 -54.8615 -85.0876 -8.6551 -11.0109 -5.2000 -10.5294 20.3778 -9.8484 -8.6551 -11.0109 -5.2000 -73.3178 -46.7849 5.0647 24.5211 9.5733 27.3191 -7.8523 15.3109 -42.3603 5.7056 -1655.7430 -704.0237 -851.6612 -135.1829 -126.4096 -10.8608 -40.1987 -66.4330 -22.6345 -483.4211 -325.2237 -373.5528 -30.8611 -25.0285 -14.4947 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-251 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF32 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.557971 RMSD=2.390e-09 Dipole=-1.011302,1.8993399,-0.2256731 Quadrupole=8.5596793,-1.8851249,-6.6745545,10.6837262,-9.9277942,4.7111857 PG=C01 [X(B1F3H16O8)] 0 0.6427922959 -1.8646480755 0.2401736915 0 0.6338290217 -1.2170376696 -1.0323862956 0 -0.5599602093 -2.5723780719 0.4020367432 0 1.7433805781 -2.7147827852 0.3057406589 0 0.7368072871 -0.8573348992 1.3317190606 0 1.3499131278 -0.0394687355 1.150550954 0 -0.1614734912 -0.4491425308 1.646138519 0 -0.3620191703 3.5324636549 1.7164506438 0 -1.362087791 2.0218756444 -1.5361048374 0 -1.371756838 0.328257685 2.0950648003 0 -1.1265277269 1.2372070407 1.8100150937 0 2.0584610813 1.2669594273 0.9221396715 0 1.3091750033 1.8965658503 1.0210198886 0 -2.0805537955 0.0256019109 1.4917825435 0 2.2652709011 1.2504958891 -0.0385981786 0 -0.2829662068 2.7081213297 1.2208731657 0 -0.6222243024 2.8944634857 0.3099856098 0 -1.2140213163 2.9705988106 -1.3070880193 0 -0.5144767167 3.2686847976 -1.9017232918 0 -1.6401516906 0.3240705153 -1.8527200117 0 -2.2424326527 -0.0575223573 -1.1836540664 0 -0.8025850136 -0.1345303541 -1.6839734517 0 2.4183282283 0.8662956059 -1.7925416568 0 3.3129870212 0.5827044039 -2.0198883037 0 1.9046212416 0.0459198812 -1.7236048748 0 -2.9636445546 -0.9870701369 0.2411782176 0 -3.8618150214 -1.3355197313 0.305605652 0 -2.3737198814 -1.7571102095 0.2647970352 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:.6428,-1.8646,.2402;.6338,-1.217,-1.0324;-.56,-2.5724,.402;1.7434,-2.7148,.3057;.7368,-.8573,1.3317;1.3499,-.0395,1.1506;-.1615,-.4491,1.6461;-.362,3.5325,1.7165;-1.3621,2.0219,-1.5361;-1.3718,.3283,2.0951;-1.1265,1.2372,1.81;2.0585,1.267,.9221;1.3092,1.8966,1.021;-2.0806,.0256,1.4918;2.2653,1.2505,-.0386;-.283,2.7081,1.2209;-.6222,2.8945,.31;-1.214,2.9706,-1.3071;-.5145,3.2687,-1.9017;-1.6402,.3241,-1.8527;-2.2424,-.0575,-1.1837;-.8026,-.1345,-1.684;2.4183,.8663,-1.7925;3.313,.5827,-2.0199;1.9046,.0459,-1.7236;-2.9636,-.9871,.2412;-3.8618,-1.3355,.3056;-2.3737,-1.7571,.2648; 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/ CONF32 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 56 949.5433149153 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) -0.0300927919 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.427897 0.000000 1.404883 2.306437 0.000000 1.392237 2.294543 2.309747 0.000000 1.488284 2.393530 2.342496 2.348603 0.000000 2.158723 2.581600 3.259374 2.832989 1.038088 0.000000 2.151101 2.897700 2.492932 3.249348 1.035562 1.642477 0.000000 5.684879 5.577238 6.247876 6.741728 4.541560 4.001207 3.987274 0.000000 4.720146 3.837704 5.050442 5.955859 4.573798 4.338457 4.204055 3.723054 0.000000 3.508257 4.023837 3.455292 4.708063 2.536606 2.904276 1.506875 3.380807 4.006723 0.000000 3.900820 4.147459 4.100773 5.110522 2.843922 2.863137 1.949862 2.421039 3.444955 0.983656 0.000000 3.503735 3.466986 4.676232 4.041472 2.535183 1.503651 2.897808 3.409130 4.279371 3.744771 3.306563 0.000000 3.898784 3.790395 4.883469 4.686651 2.829860 1.940791 2.838297 2.439811 3.700032 3.286420 2.643845 0.983672 0.000000 3.543471 3.909406 3.201445 4.851688 2.956809 3.448011 1.982947 3.911766 3.697216 0.978746 1.574619 4.358544 3.900306 0.000000 3.523389 3.120567 4.773935 4.014271 2.942265 1.978880 3.408254 3.897464 3.999410 4.316366 3.862880 0.982883 1.566626 4.767455 0.000000 4.767496 4.617853 5.350784 5.861010 3.710081 3.196950 3.188091 0.965084 3.039139 2.759244 1.795069 2.765587 1.798187 3.240467 3.194441 0.000000 4.924864 4.503784 5.467971 6.087672 4.119089 3.633708 3.630055 1.566172 2.171833 3.214610 2.291486 3.195243 2.287285 3.428372 3.340923 0.989715 0.000000 5.405681 4.585446 5.837251 6.608404 5.042034 4.655562 4.639400 3.191142 0.987141 4.310625 3.567721 4.310567 3.597242 4.154222 4.083295 2.706722 1.723644 0.000000 5.681382 4.711269 6.279124 6.765553 5.389332 4.871982 5.151133 3.630979 1.551340 5.035410 4.275337 4.312901 3.708213 4.948340 3.907853 3.180949 2.245731 0.965303 0.000000 3.792430 2.866871 3.826246 5.034071 4.145637 4.253503 3.876385 4.966527 1.749316 3.956900 3.809627 4.718964 4.407908 3.386552 4.404728 4.119785 3.510042 2.735583 3.152824 0.000000 3.690191 3.104873 3.416084 5.016576 3.980286 4.284132 3.534329 4.983429 2.285416 3.414220 3.447263 4.968532 4.614430 2.681618 4.831300 4.155724 3.683783 3.200372 3.816426 0.977755 0.000000 2.963910 1.913027 3.217671 4.135046 3.462164 3.560451 3.405826 5.020341 2.232710 3.849579 3.767567 4.116016 3.987715 3.426992 3.746638 4.097415 3.630869 3.154861 3.422323 0.969695 1.526241 0.000000 3.839598 2.846498 5.050827 4.205052 3.944543 3.259404 4.495584 5.210740 3.961398 5.455980 5.067741 2.767586 3.194966 5.633249 1.802042 4.446345 4.216521 4.225840 3.792722 4.094983 4.790290 3.374570 0.000000 4.269351 3.375221 5.551575 4.329623 4.465836 3.780535 5.155224 6.013899 4.915444 6.240545 5.899646 3.270714 3.871514 6.460068 2.338625 5.286853 5.124298 5.167584 4.677385 4.962703 5.654367 4.191085 0.965673 0.000000 3.016440 1.920354 4.177080 3.430120 3.393326 2.928441 3.983592 5.397002 3.822427 5.039505 4.805570 2.917973 3.363393 5.120620 2.102455 4.532417 4.316786 4.295715 4.033606 3.558013 4.183336 2.713503 0.970393 1.536039 0.000000 3.711675 3.823175 2.883882 5.014503 3.859981 4.509067 3.180478 5.419508 3.844148 2.775084 3.283848 5.546702 5.213492 1.835583 5.694430 4.669077 4.533573 4.595808 5.357415 2.802701 1.847797 3.017153 6.044552 6.853665 5.350463 0.000000 4.536050 4.692023 3.527232 5.772398 4.735916 5.436524 4.034256 6.159246 4.573034 3.488654 4.045240 6.496359 6.139815 2.536249 6.659364 5.476943 5.328013 5.306058 6.105381 3.514029 2.544321 3.841834 6.977852 7.782370 6.267205 0.965546 0.000000 3.018529 3.319595 1.993294 4.227213 3.409296 4.195271 2.917690 5.842416 4.306667 2.950012 3.592927 5.405675 5.242608 2.183919 5.536965 5.022313 4.970605 5.115365 5.780070 3.058319 2.236928 2.983109 5.837690 6.559966 5.050630 0.970325 1.547201 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:1.9667,.2067,.0217;1.2015,.5737,-1.1267;2.3756,-1.1309,-.1091;3.0598,1.0624,.1275;1.1371,.3182,1.2523;.4772,1.1187,1.2906;.5604,-.5104,1.483;-3.3193,.1597,2.1131;-2.4591,-.5346,-1.442;-.4331,-1.5814,1.8524;-1.2811,-1.0944,1.7465;-.6358,2.1266,1.3699;-1.4134,1.5289,1.4457;-.3785,-2.2166,1.1097;-.6745,2.4972,.4604;-2.5593,.1451,1.5184;-2.9203,.0279,.6044;-3.313,-.2261,-1.0546;-3.4959,.6187,-1.4844;-.9239,-1.1162,-2.0463;-.6289,-1.8997,-1.5413;-.2607,-.4453,-1.8217;-.458,2.8808,-1.287;.0071,3.7173,-1.4147;.2161,2.1956,-1.4201;.248,-3.0562,-.3976;.3736,-4.0052,-.5237;1.1357,-2.6645,-.3989; 0.5962724 0.4852265 0.4015242 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= 1.70D-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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.557971013632 -936.557971014 1 9.335138676848e+02 -4.118818692801e+03 1.299222167285e+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 7.7411 160.16 0.0366 0.000 55 57 0.12433 56 57 0.67135 56 59 -0.11030 -936.273492511 2 Singlet-A 7.8864 157.21 0.0462 0.000 55 57 0.65549 55 59 -0.13972 56 57 -0.10790 3 Singlet-A 7.9239 156.47 0.0175 0.000 51 57 0.17296 51 58 0.10162 53 57 0.13467 54 57 0.61816 54 58 0.15546 4 Singlet-A 8.0258 154.48 0.0388 0.000 51 57 0.16699 53 57 0.62380 54 57 -0.19656 5 Singlet-A 8.1002 153.06 0.0357 0.000 51 57 0.59492 51 58 0.12254 52 57 -0.14464 53 57 -0.21887 54 57 -0.15843 6 Singlet-A 8.1237 152.62 0.0792 0.000 51 57 0.14541 52 57 0.66099 52 59 -0.10605 7 Singlet-A 8.1883 151.42 0.1035 0.000 50 57 0.63736 50 58 -0.22380 8 Singlet-A 8.6052 144.08 0.0008 0.000 55 58 0.18864 56 58 0.65673 9 Singlet-A 8.7189 142.20 0.0189 0.000 55 57 -0.11033 55 58 0.18930 55 59 -0.16425 55 61 0.10636 56 57 0.15567 56 59 0.58279 56 61 -0.14540 10 Singlet-A 8.7498 141.70 0.0104 0.000 51 57 -0.12206 51 58 0.11574 53 58 0.17116 54 57 -0.16151 54 58 0.50281 55 58 0.32072 11 Singlet-A 8.8103 140.73 0.0049 0.000 50 57 -0.11145 50 58 -0.10312 53 58 -0.11424 54 58 -0.24993 55 58 0.48381 55 59 -0.19810 56 58 -0.19300 56 59 -0.23372 12 Singlet-A 8.8486 140.12 0.0109 0.000 50 58 -0.11340 52 58 0.12475 53 58 -0.27856 55 57 0.13060 55 58 0.13734 55 59 0.50349 55 61 -0.10121 56 59 0.16379 13 Singlet-A 8.8560 140.00 0.0124 0.000 52 57 -0.10835 52 58 -0.29579 53 58 0.46893 54 58 -0.25071 54 59 0.11236 55 58 0.11865 55 59 0.21319 14 Singlet-A 8.8978 139.34 0.0292 0.000 51 58 0.15859 52 58 0.14291 52 59 -0.15475 53 57 -0.12320 53 59 -0.27509 53 60 0.10436 54 57 0.10556 54 59 0.44559 54 61 -0.10603 55 59 -0.15951 15 Singlet-A 8.9168 139.05 0.0064 0.000 50 57 -0.10318 50 58 -0.15635 51 57 -0.12013 51 58 0.55897 52 58 -0.11452 53 59 0.19981 54 58 -0.18235 16 Singlet-A 8.9527 138.49 0.0084 0.000 50 58 0.12517 51 58 -0.13855 51 59 -0.11632 52 59 0.12185 53 59 0.40375 54 59 0.44163 55 59 0.10154 17 Singlet-A 8.9732 138.17 0.0062 0.000 50 57 0.18623 50 58 0.56633 51 58 0.18299 53 58 -0.10615 54 59 -0.12602 55 58 0.15310 18 Singlet-A 8.9990 137.78 0.0089 0.000 52 58 0.12441 53 59 0.13414 56 60 0.64368 19 Singlet-A 9.0076 137.64 0.0028 0.000 52 58 0.55863 53 58 0.31636 53 59 0.11252 54 58 -0.14190 56 60 -0.15649 20 Singlet-A 9.0225 137.42 0.0104 0.000 49 57 0.13783 52 59 0.56163 52 60 -0.10241 53 59 -0.28008 54 59 0.10599 PT5155.600S Fri May 5 11:12:43 2023 -24.66111 -24.65736 -24.65015 -19.16353 -19.14222 -19.13431 -19.13089 -19.12910 -19.12745 -19.12424 -19.12265 -6.87548 -1.21359 -1.17137 -1.16689 -1.06475 -1.03310 -1.02708 -1.02351 -1.01687 -1.01319 -1.00551 -1.00056 -0.60026 -0.57467 -0.55824 -0.55446 -0.54284 -0.53795 -0.53638 -0.53278 -0.53073 -0.52443 -0.51312 -0.50412 -0.44373 -0.43755 -0.43688 -0.42899 -0.42353 -0.41430 -0.40898 -0.40437 -0.39720 -0.39586 -0.38801 -0.38129 -0.37823 -0.37343 -0.33840 -0.33390 -0.33251 -0.33003 -0.32798 -0.32544 -0.32064 -0.00539 0.01967 0.02398 0.03358 0.05298 0.06734 0.07447 0.08443 0.09444 0.10893 0.11225 0.11727 0.12376 0.13917 0.14383 0.14590 0.15115 0.15682 0.16669 0.16988 0.17335 0.18221 0.18537 0.19360 0.19630 0.20044 0.20523 0.21148 0.21592 0.22195 0.22412 0.23490 0.23997 0.24313 0.24773 0.25768 0.25883 0.26281 0.26701 0.27176 0.27691 0.28264 0.28622 0.29180 0.29458 0.29924 0.30142 0.30748 0.31265 0.31492 0.31579 0.32939 0.34799 0.36163 0.37534 0.38556 0.38732 0.39448 0.42361 0.42894 0.43577 0.44931 0.45605 0.47076 0.48571 0.50358 0.50794 0.51860 0.52281 0.53478 0.54322 0.55275 0.55582 0.57133 0.57823 0.58549 0.59359 0.59875 0.60578 0.62555 0.63028 0.65539 0.66401 0.68032 0.69506 0.70384 0.70942 0.77985 0.92781 0.94567 0.95230 0.96614 0.97473 0.98747 0.99308 1.00080 1.00942 1.02002 1.02560 1.03640 1.04200 1.05972 1.06589 1.07017 1.07712 1.09161 1.09589 1.10275 1.10809 1.12074 1.13016 1.14857 1.15485 1.17775 1.24165 1.24940 1.26143 1.26628 1.28506 1.29462 1.29739 1.30718 1.31213 1.31638 1.33206 1.34564 1.35050 1.35635 1.36999 1.37306 1.38322 1.38467 1.39486 1.40060 1.41968 1.42890 1.43010 1.44288 1.46250 1.46655 1.48276 1.48564 1.49953 1.52233 1.53559 1.56523 1.57050 1.59012 1.59775 1.61638 1.62325 1.64175 1.65498 1.66849 1.69199 1.70323 1.72563 1.73549 1.74981 1.75377 1.76744 1.82230 1.83939 1.85234 1.87086 1.99853 2.01336 2.02514 2.02790 2.03791 2.05689 2.08403 2.13985 2.17315 2.18040 2.21414 2.22676 2.24654 2.26558 2.29349 2.32134 2.32650 2.35573 2.37105 2.40645 2.43004 2.45118 2.46492 2.53054 2.57807 2.59947 2.61915 2.65795 2.68991 2.70344 2.72909 2.74322 2.75639 2.77626 2.78317 2.82091 2.85191 2.90644 2.93249 3.07480 3.08400 3.08843 3.09627 3.11025 3.11886 3.12459 3.13317 3.14137 3.14593 3.15140 3.16480 3.18034 3.18669 3.23815 3.29614 3.30042 3.30656 3.32044 3.32314 3.33313 3.34377 3.37168 3.46967 3.61465 3.66104 3.68222 3.69935 3.70656 3.72252 3.74088 3.77102 3.79413 3.80304 3.81017 3.81436 3.82969 3.83972 3.87671 3.89429 3.90749 3.91001 3.91780 3.92023 3.93265 3.94655 3.95070 3.95298 3.97036 4.08186 4.23196 4.24367 4.37436 4.64345 4.65171 4.99345 5.00038 5.01069 5.01145 5.02556 5.03103 5.04628 5.12549 5.36466 5.38774 5.40105 5.43195 5.43454 5.46704 5.47584 5.57503 5.62509 5.62808 5.65464 5.66385 5.67456 5.69730 5.73289 5.74986 6.31663 6.32982 6.33940 6.39996 6.42354 6.44096 6.51669 6.61692 6.65320 14.54971 49.87096 49.88586 49.89842 49.91408 49.92787 49.93558 49.94289 49.98320 66.82632 66.83948 66.85232 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 1.069882 -0.476149 -0.458027 -0.390444 -0.914841 0.547634 0.559487 0.352210 0.405931 -0.749291 0.395968 -0.767078 0.403037 0.386224 0.400232 -0.776594 0.435877 -0.721204 0.309371 -0.679300 0.367921 0.300127 -0.659006 0.328145 0.323371 -0.682389 0.369286 0.319621 0.00000 -5.3391 -1.2968 -0.2352 5.4993 -85.7687 -54.8615 -85.0876 -8.6551 -11.0109 -5.2000 -10.5294 20.3778 -9.8484 -8.6551 -11.0109 -5.2000 -73.3178 -46.7849 5.0647 24.5211 9.5733 27.3191 -7.8523 15.3109 -42.3603 5.7056 -1655.7430 -704.0237 -851.6612 -135.1829 -126.4096 -10.8608 -40.1987 -66.4330 -22.6345 -483.4211 -325.2237 -373.5528 -30.8611 -25.0285 -14.4947 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-251 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/ CONF32 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.557971 RMSD=2.390e-09 PG=C01 [X(B1F3H16O8)] 0 0.6427922959 -1.8646480755 0.2401736915 0 0.6338290217 -1.2170376696 -1.0323862956 0 -0.5599602093 -2.5723780719 0.4020367432 0 1.7433805781 -2.7147827852 0.3057406589 0 0.7368072871 -0.8573348992 1.3317190606 0 1.3499131278 -0.0394687355 1.150550954 0 -0.1614734912 -0.4491425308 1.646138519 0 -0.3620191703 3.5324636549 1.7164506438 0 -1.362087791 2.0218756444 -1.5361048374 0 -1.371756838 0.328257685 2.0950648003 0 -1.1265277269 1.2372070407 1.8100150937 0 2.0584610813 1.2669594273 0.9221396715 0 1.3091750033 1.8965658503 1.0210198886 0 -2.0805537955 0.0256019109 1.4917825435 0 2.2652709011 1.2504958891 -0.0385981786 0 -0.2829662068 2.7081213297 1.2208731657 0 -0.6222243024 2.8944634857 0.3099856098 0 -1.2140213163 2.9705988106 -1.3070880193 0 -0.5144767167 3.2686847976 -1.9017232918 0 -1.6401516906 0.3240705153 -1.8527200117 0 -2.2424326527 -0.0575223573 -1.1836540664 0 -0.8025850136 -0.1345303541 -1.6839734517 0 2.4183282283 0.8662956059 -1.7925416568 0 3.3129870212 0.5827044039 -2.0198883037 0 1.9046212416 0.0459198812 -1.7236048748 0 -2.9636445546 -0.9870701369 0.2411782176 0 -3.8618150214 -1.3355197313 0.305605652 0 -2.3737198814 -1.7571102095 0.2647970352 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:.6428,-1.8646,.2402;.6338,-1.217,-1.0324;-.56,-2.5724,.402;1.7434,-2.7148,.3057;.7368,-.8573,1.3317;1.3499,-.0395,1.1506;-.1615,-.4491,1.6461;-.362,3.5325,1.7165;-1.3621,2.0219,-1.5361;-1.3718,.3283,2.0951;-1.1265,1.2372,1.81;2.0585,1.267,.9221;1.3092,1.8966,1.021;-2.0806,.0256,1.4918;2.2653,1.2505,-.0386;-.283,2.7081,1.2209;-.6222,2.8945,.31;-1.214,2.9706,-1.3071;-.5145,3.2687,-1.9017;-1.6402,.3241,-1.8527;-2.2424,-.0575,-1.1837;-.8026,-.1345,-1.684;2.4183,.8663,-1.7925;3.313,.5827,-2.0199;1.9046,.0459,-1.7236;-2.9636,-.9871,.2412;-3.8618,-1.3355,.3056;-2.3737,-1.7571,.2648; 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/ CONF32 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 56 949.5433149153 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) -0.0300927919 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.427897 0.000000 1.404883 2.306437 0.000000 1.392237 2.294543 2.309747 0.000000 1.488284 2.393530 2.342496 2.348603 0.000000 2.158723 2.581600 3.259374 2.832989 1.038088 0.000000 2.151101 2.897700 2.492932 3.249348 1.035562 1.642477 0.000000 5.684879 5.577238 6.247876 6.741728 4.541560 4.001207 3.987274 0.000000 4.720146 3.837704 5.050442 5.955859 4.573798 4.338457 4.204055 3.723054 0.000000 3.508257 4.023837 3.455292 4.708063 2.536606 2.904276 1.506875 3.380807 4.006723 0.000000 3.900820 4.147459 4.100773 5.110522 2.843922 2.863137 1.949862 2.421039 3.444955 0.983656 0.000000 3.503735 3.466986 4.676232 4.041472 2.535183 1.503651 2.897808 3.409130 4.279371 3.744771 3.306563 0.000000 3.898784 3.790395 4.883469 4.686651 2.829860 1.940791 2.838297 2.439811 3.700032 3.286420 2.643845 0.983672 0.000000 3.543471 3.909406 3.201445 4.851688 2.956809 3.448011 1.982947 3.911766 3.697216 0.978746 1.574619 4.358544 3.900306 0.000000 3.523389 3.120567 4.773935 4.014271 2.942265 1.978880 3.408254 3.897464 3.999410 4.316366 3.862880 0.982883 1.566626 4.767455 0.000000 4.767496 4.617853 5.350784 5.861010 3.710081 3.196950 3.188091 0.965084 3.039139 2.759244 1.795069 2.765587 1.798187 3.240467 3.194441 0.000000 4.924864 4.503784 5.467971 6.087672 4.119089 3.633708 3.630055 1.566172 2.171833 3.214610 2.291486 3.195243 2.287285 3.428372 3.340923 0.989715 0.000000 5.405681 4.585446 5.837251 6.608404 5.042034 4.655562 4.639400 3.191142 0.987141 4.310625 3.567721 4.310567 3.597242 4.154222 4.083295 2.706722 1.723644 0.000000 5.681382 4.711269 6.279124 6.765553 5.389332 4.871982 5.151133 3.630979 1.551340 5.035410 4.275337 4.312901 3.708213 4.948340 3.907853 3.180949 2.245731 0.965303 0.000000 3.792430 2.866871 3.826246 5.034071 4.145637 4.253503 3.876385 4.966527 1.749316 3.956900 3.809627 4.718964 4.407908 3.386552 4.404728 4.119785 3.510042 2.735583 3.152824 0.000000 3.690191 3.104873 3.416084 5.016576 3.980286 4.284132 3.534329 4.983429 2.285416 3.414220 3.447263 4.968532 4.614430 2.681618 4.831300 4.155724 3.683783 3.200372 3.816426 0.977755 0.000000 2.963910 1.913027 3.217671 4.135046 3.462164 3.560451 3.405826 5.020341 2.232710 3.849579 3.767567 4.116016 3.987715 3.426992 3.746638 4.097415 3.630869 3.154861 3.422323 0.969695 1.526241 0.000000 3.839598 2.846498 5.050827 4.205052 3.944543 3.259404 4.495584 5.210740 3.961398 5.455980 5.067741 2.767586 3.194966 5.633249 1.802042 4.446345 4.216521 4.225840 3.792722 4.094983 4.790290 3.374570 0.000000 4.269351 3.375221 5.551575 4.329623 4.465836 3.780535 5.155224 6.013899 4.915444 6.240545 5.899646 3.270714 3.871514 6.460068 2.338625 5.286853 5.124298 5.167584 4.677385 4.962703 5.654367 4.191085 0.965673 0.000000 3.016440 1.920354 4.177080 3.430120 3.393326 2.928441 3.983592 5.397002 3.822427 5.039505 4.805570 2.917973 3.363393 5.120620 2.102455 4.532417 4.316786 4.295715 4.033606 3.558013 4.183336 2.713503 0.970393 1.536039 0.000000 3.711675 3.823175 2.883882 5.014503 3.859981 4.509067 3.180478 5.419508 3.844148 2.775084 3.283848 5.546702 5.213492 1.835583 5.694430 4.669077 4.533573 4.595808 5.357415 2.802701 1.847797 3.017153 6.044552 6.853665 5.350463 0.000000 4.536050 4.692023 3.527232 5.772398 4.735916 5.436524 4.034256 6.159246 4.573034 3.488654 4.045240 6.496359 6.139815 2.536249 6.659364 5.476943 5.328013 5.306058 6.105381 3.514029 2.544321 3.841834 6.977852 7.782370 6.267205 0.965546 0.000000 3.018529 3.319595 1.993294 4.227213 3.409296 4.195271 2.917690 5.842416 4.306667 2.950012 3.592927 5.405675 5.242608 2.183919 5.536965 5.022313 4.970605 5.115365 5.780070 3.058319 2.236928 2.983109 5.837690 6.559966 5.050630 0.970325 1.547201 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:1.9667,.2067,.0217;1.2015,.5737,-1.1267;2.3756,-1.1309,-.1091;3.0598,1.0624,.1275;1.1371,.3182,1.2523;.4772,1.1187,1.2906;.5604,-.5104,1.483;-3.3193,.1597,2.1131;-2.4591,-.5346,-1.442;-.4331,-1.5814,1.8524;-1.2811,-1.0944,1.7465;-.6358,2.1266,1.3699;-1.4134,1.5289,1.4457;-.3785,-2.2166,1.1097;-.6745,2.4972,.4604;-2.5593,.1451,1.5184;-2.9203,.0279,.6044;-3.313,-.2261,-1.0546;-3.4959,.6187,-1.4844;-.9239,-1.1162,-2.0463;-.6289,-1.8997,-1.5413;-.2607,-.4453,-1.8217;-.458,2.8808,-1.287;.0071,3.7173,-1.4147;.2161,2.1956,-1.4201;.248,-3.0562,-.3976;.3736,-4.0052,-.5237;1.1357,-2.6645,-.3989; 0.5962724 0.4852265 0.4015242 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= 4.13D-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= 678 678 678 678 678 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.564106963018 -936.601372684795 -0.037265721776 -936.601540172291 -0.000167487496 -936.601692973228 -0.000152800937 -936.601702726678 -0.000009753450 -936.601703604314 -0.000000877635 -936.601703642137 -0.000000037823 -936.601703653483 -0.000000011346 -936.601703653514 -0.000000000031 -936.601703653527 -0.000000000013 -936.601703654 10 9.333933017805e+02 -4.119112485744e+03 1.299592793492e+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. PT2669.300S Fri May 5 11:18:17 2023 -24.65905 -24.65525 -24.64818 -19.16137 -19.14193 -19.13402 -19.13057 -19.12887 -19.12713 -19.12402 -19.12251 -6.86494 -1.20968 -1.16826 -1.16363 -1.06238 -1.03212 -1.02594 -1.02247 -1.01577 -1.01205 -1.00433 -0.99947 -0.59671 -0.57231 -0.55655 -0.55254 -0.54166 -0.53655 -0.53515 -0.53135 -0.52960 -0.52266 -0.51023 -0.50145 -0.44298 -0.43693 -0.43611 -0.42849 -0.42243 -0.41396 -0.40847 -0.40376 -0.39693 -0.39555 -0.38772 -0.38073 -0.37790 -0.37299 -0.33865 -0.33389 -0.33266 -0.33006 -0.32805 -0.32556 -0.32091 -0.00596 0.01886 0.02336 0.03251 0.05154 0.06573 0.07275 0.08188 0.09215 0.10658 0.11064 0.11523 0.12248 0.13622 0.14058 0.14344 0.14742 0.15516 0.16480 0.16723 0.17056 0.17851 0.18236 0.18747 0.18959 0.19614 0.20194 0.20638 0.21166 0.21730 0.22036 0.22983 0.23468 0.23891 0.24284 0.25092 0.25251 0.25709 0.26241 0.26398 0.27082 0.27497 0.27939 0.28264 0.28774 0.29160 0.29380 0.29573 0.30171 0.30728 0.30904 0.31736 0.33259 0.35497 0.36596 0.37168 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3.62469 3.64508 3.68140 3.69494 3.74244 3.78708 3.82655 3.84033 3.85184 3.88457 3.95797 3.99510 4.01037 4.03382 4.04273 4.05271 4.06373 4.08730 4.10202 4.12074 4.12848 4.15950 4.18407 4.19293 4.22059 4.22888 4.23869 4.26915 4.28791 4.31975 4.33189 4.34235 4.36426 4.37395 4.37822 4.40845 4.44199 4.59774 4.62156 4.64371 4.64804 4.65061 4.67734 4.68400 4.69540 4.70613 4.71385 4.71679 4.72936 4.73410 4.74650 4.77104 4.78760 4.79300 4.80056 4.83170 4.84597 4.86092 4.86589 4.87388 4.88188 4.89395 4.91102 4.93854 4.96693 5.00405 5.02070 5.02534 5.03793 5.06113 5.06534 5.08452 5.09197 5.10510 5.12003 5.15351 5.16035 5.16935 5.17814 5.20345 5.22023 5.23153 5.23944 5.25153 5.26744 5.27503 5.28410 5.28816 5.30184 5.30648 5.32426 5.33690 5.34532 5.35945 5.36757 5.37349 5.38913 5.40018 5.40173 5.41083 5.42382 5.43200 5.44553 5.46153 5.46751 5.47037 5.48009 5.50256 5.52781 5.55077 5.55395 5.56760 5.57971 5.58675 5.59185 5.60203 5.61150 5.61903 5.65529 5.66847 5.67519 5.69879 5.70631 5.73173 5.74781 5.75957 5.77717 5.78162 5.79888 5.80764 5.83249 5.85024 5.87067 5.90519 5.93784 5.96895 6.09494 6.44393 6.45656 6.50051 6.51315 6.56688 6.57716 6.63969 6.64238 6.64612 6.65133 6.66438 6.70670 6.74390 6.75234 6.76369 6.78897 6.85590 6.89729 6.90649 6.92849 6.93417 6.94450 6.96019 6.97853 6.98414 7.00902 7.00945 7.02204 7.03388 7.05043 7.06058 7.08598 7.10838 7.12306 7.14354 7.16502 7.16740 7.22420 7.35749 7.36855 7.40225 7.44131 7.44940 7.65120 8.04195 8.05693 14.35195 14.35447 14.38002 14.38667 14.39295 14.39643 14.40286 14.41035 14.41766 14.42505 14.43343 14.43639 14.44274 14.44468 14.45516 14.46356 14.46565 14.46830 14.47452 14.49238 14.49503 14.50325 14.51029 14.58426 14.66462 14.67072 14.67606 14.67782 14.68416 14.71209 14.72531 14.75380 14.94227 15.04254 15.04745 15.05445 15.06247 15.07846 15.08030 15.09703 15.99084 19.32652 19.34403 19.35987 19.36405 19.37126 19.39407 19.39830 19.40686 19.43703 19.49172 19.50619 19.56971 19.60239 19.64055 19.64405 49.99855 50.02511 50.02911 50.04103 50.06137 50.06710 50.09160 50.13955 66.98426 67.06233 67.07844 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 1.314752 -0.505207 -0.409175 -0.544160 -1.158608 0.689522 0.682274 0.311831 0.490462 -0.915452 0.470147 -0.938792 0.476255 0.403393 0.442283 -0.788391 0.499620 -0.798779 0.293134 -0.787103 0.390791 0.368228 -0.706834 0.296762 0.398159 -0.653289 0.330547 0.347630 -0.00000 -5.4273 -1.3182 -0.1095 5.5862 -84.9397 -54.4840 -83.9672 -8.4144 -10.5790 -4.9805 -10.4761 19.9796 -9.5036 -8.4144 -10.5790 -4.9805 -73.8752 -45.9544 6.2245 22.9548 8.9674 26.5947 -8.2077 14.8496 -41.1940 5.5234 -1640.3353 -702.5160 -842.3412 -130.9731 -123.2714 -10.6969 -38.3166 -65.1741 -21.4134 -481.4666 -323.7442 -369.6395 -30.0979 -22.5631 -14.3013 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-251 LAMSABHI 05-May-2023 0 Single Point 8h2O-BF3/ CONF32water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.6017037 RMSD=2.436e-09 Dipole=-1.0202383,1.9383177,-0.1796212 Quadrupole=8.450706,-2.0141553,-6.4365506,10.4551141,-9.5963447,4.5253931 PG=C01 [X(B1F3H16O8)] 0 0.6427922959 -1.8646480755 0.2401736915 0 0.6338290217 -1.2170376696 -1.0323862956 0 -0.5599602093 -2.5723780719 0.4020367432 0 1.7433805781 -2.7147827852 0.3057406589 0 0.7368072871 -0.8573348992 1.3317190606 0 1.3499131278 -0.0394687355 1.150550954 0 -0.1614734912 -0.4491425308 1.646138519 0 -0.3620191703 3.5324636549 1.7164506438 0 -1.362087791 2.0218756444 -1.5361048374 0 -1.371756838 0.328257685 2.0950648003 0 -1.1265277269 1.2372070407 1.8100150937 0 2.0584610813 1.2669594273 0.9221396715 0 1.3091750033 1.8965658503 1.0210198886 0 -2.0805537955 0.0256019109 1.4917825435 0 2.2652709011 1.2504958891 -0.0385981786 0 -0.2829662068 2.7081213297 1.2208731657 0 -0.6222243024 2.8944634857 0.3099856098 0 -1.2140213163 2.9705988106 -1.3070880193 0 -0.5144767167 3.2686847976 -1.9017232918 0 -1.6401516906 0.3240705153 -1.8527200117 0 -2.2424326527 -0.0575223573 -1.1836540664 0 -0.8025850136 -0.1345303541 -1.6839734517 0 2.4183282283 0.8662956059 -1.7925416568 0 3.3129870212 0.5827044039 -2.0198883037 0 1.9046212416 0.0459198812 -1.7236048748 0 -2.9636445546 -0.9870701369 0.2411782176 0 -3.8618150214 -1.3355197313 0.305605652 0 -2.3737198814 -1.7571102095 0.2647970352