Gaussian 16 GINC-CIBELES2-052 LAMSABHI Optimization 8h2O-BF3/ CONF112 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:.0345,-1.499,.1085;-.3212,-.7774,-1.0371;-.7563,-2.6347,.2;1.3844,-1.8487,.0498;-.1722,-.678,1.3394;-1.1074,-.1508,1.3766;.5755,-.0053,1.5536;1.3682,3.5999,-.1578;-.7835,2.6291,-.297;1.6301,1.0316,1.8579;1.4135,1.4295,2.7082;-2.2986,.5469,1.3719;-2.1371,1.292,.737;1.452,1.7346,1.1881;-2.9325,-.0538,.9148;.9671,2.7259,-.108;1.3141,2.2185,-.8894;-1.7444,2.4691,-.4123;-1.8022,1.9666,-1.2314;-3.8766,-1.2174,.0128;-3.6149,-2.0605,.3981;-3.423,-1.2022,-.837;3.7841,-.2027,-.7822;3.1649,-.7489,-.2847;4.1584,-.8073,-1.4313;1.831,1.2034,-2.1027;2.5762,.7259,-1.6765;1.1139,.5598,-2.1024; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084108/Gau-2039.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084108/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CONF11 #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/ CONF112 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 5 5 6 7 8 9 9 10 10 12 12 13 14 15 16 17 18 20 20 23 23 23 26 26 2 3 4 5 6 7 12 10 16 16 18 11 14 13 15 18 16 20 17 26 19 21 22 24 25 27 27 28 1.3999 1.3869 1.3957 1.494 1.0742 1.0284 1.3805 1.51 0.9629 1.7635 0.981 0.9634 0.9872 0.9922 0.9857 1.6914 1.7023 1.749 0.9941 1.6643 0.9627 0.9632 0.9634 0.964 0.9628 1.7667 0.9823 0.9635 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 8 9 9 14 9 9 13 15 15 21 24 24 25 17 17 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 16 16 16 18 18 18 20 20 20 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 9 14 17 14 17 17 13 19 19 21 22 22 25 27 27 27 28 28 109.3432 109.9104 110.8405 110.4326 108.4649 107.8286 114.7553 115.499 107.7433 107.7228 103.0749 105.3227 103.961 104.389 105.407 117.2405 116.6959 106.0964 109.4165 103.5484 101.6434 105.1314 104.1195 101.5956 103.2651 100.9722 103.8101 103.9927 96.8878 104.7524 102.4598 100.1374 103.8778 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 5 5 16 12 10 12 16 23 5 5 16 12 10 12 16 23 6 7 9 13 14 15 17 27 6 7 9 13 14 15 17 27 12 10 18 18 16 20 26 26 12 10 18 18 16 20 26 26 8 9 1 1 1 1 1 1 8 9 1 1 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 178.4001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.7323 173.8249 174.4381 169.4026 172.6949 173.0919 173.879 178.236 178.9015 181.1418 180.0502 178.6836 180.9444 180.6661 178.172 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 7 11 11 11 6 6 15 15 6 6 13 13 8 8 14 14 17 17 8 8 9 9 14 14 24 24 25 25 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 23 23 23 23 5 5 5 5 5 5 10 10 10 10 12 12 12 12 16 16 16 16 16 16 18 18 18 18 20 20 20 20 18 18 18 18 18 18 26 26 26 26 26 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 8 9 17 8 9 17 9 19 9 19 21 22 21 22 13 19 13 19 13 19 27 28 27 28 27 28 17 28 17 28 45.4995 -80.7812 -74.551 159.1683 165.8443 39.5636 -175.0535 74.3582 55.9513 -54.637 -75.1524 34.7434 54.1523 164.0481 171.5677 34.3044 -73.1383 60.1744 -77.089 175.4684 -32.047 75.4654 -140.3091 -32.7966 42.0823 -64.2519 149.6316 43.2973 -140.4966 114.6136 -3.7737 -108.6635 102.9554 -1.9344 94.8952 -159.072 -139.7302 -33.6975 -27.6742 78.3586 75.5227 -27.0496 -178.4827 78.945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 560 372 939.0051485969 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= 1.56D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 42 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00117 0.00207 0.00228 0.00276 0.00302 0.00396 0.00488 0.00521 0.00810 0.01166 0.01253 0.01384 0.01499 0.02022 0.02146 0.02460 0.02765 0.02991 0.03261 0.03474 0.03567 0.04189 0.04441 0.04512 0.04837 0.05204 0.05513 0.05773 0.06338 0.06562 0.06790 0.06963 0.07151 0.07360 0.07667 0.08060 0.08343 0.08470 0.08714 0.09358 0.09745 0.10270 0.10844 0.11392 0.11862 0.12373 0.13005 0.14145 0.14573 0.15647 0.15831 0.17230 0.22021 0.24332 0.25056 0.28828 0.30928 0.34181 0.40132 0.43458 0.44957 0.46739 0.47970 0.49012 0.49081 0.50198 0.50766 0.51014 0.52892 0.54688 0.54792 0.54835 0.54908 0.54914 0.54963 0.55390 0.61258 1.55194 -6.91157283e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2.66967 2.65990 2.65576 2.80770 1.98619 1.93691 2.75092 2.89578 1.82440 3.37126 1.85755 1.82555 1.86542 1.86758 1.85706 3.29404 3.29821 3.43218 1.87261 3.25653 1.82391 1.83413 1.82486 1.83474 1.82486 3.44535 1.85492 1.83341 1.89735 1.92119 1.93638 1.93061 1.88663 1.89160 1.99648 2.03217 1.89124 1.91959 1.83015 1.84806 1.84490 1.78232 1.86276 2.05647 2.06177 1.85734 1.85573 1.87798 1.71647 1.88985 1.83434 1.93275 1.67488 1.92281 1.82833 1.82675 1.68168 1.92218 1.81015 1.73822 1.79547 3.14312 3.11615 3.07766 3.10516 2.93541 2.89438 2.96247 2.93294 3.11141 3.10899 3.09616 3.26654 3.16253 3.00491 3.14483 3.13346 0.91857 -1.31037 -1.16023 2.89402 3.02981 0.80087 -2.89710 1.41434 1.11085 -0.86090 -1.50724 0.43355 0.78552 2.72630 3.09933 0.70536 -1.21002 1.08504 -1.30893 3.05887 -0.21698 1.78475 -2.10935 -0.10761 0.02782 -1.82829 1.91463 0.05852 -2.73533 1.49055 -0.38127 -2.43857 1.43340 -0.62391 1.57894 -2.87557 -2.44377 -0.61509 -0.55976 1.26891 1.56379 -0.20195 -2.85612 1.66134 -0.00000 -0.00000 -0.00004 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00002 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 -0.00004 -0.00001 -0.00009 0.00005 -0.00004 -0.00013 0.00007 0.00000 -0.00014 0.00001 -0.00000 0.00002 -0.00005 -0.00001 0.00048 -0.00018 0.00012 -0.00002 0.00019 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00039 -0.00004 0.00002 -0.00007 0.00000 -0.00003 0.00001 0.00007 0.00003 0.00016 -0.00005 0.00005 0.00003 0.00006 -0.00005 -0.00018 -0.00017 0.00001 0.00040 -0.00015 -0.00005 -0.00013 -0.00014 -0.00002 0.00017 -0.00010 -0.00010 0.00013 0.00021 -0.00002 -0.00005 -0.00001 -0.00012 0.00012 -0.00003 -0.00001 -0.00020 0.00010 -0.00022 0.00018 -0.00004 0.00012 -0.00010 -0.00045 -0.00004 -0.00005 0.00012 0.00002 0.00024 0.00002 -0.00017 0.00001 0.00004 -0.00015 0.00010 -0.00008 0.00004 -0.00015 0.00028 0.00029 -0.00001 0.00000 0.00003 -0.00009 0.00006 -0.00006 0.00037 -0.00002 0.00017 0.00026 -0.00013 0.00006 -0.00031 -0.00035 -0.00010 -0.00013 -0.00034 -0.00043 -0.00058 -0.00068 0.00002 0.00018 0.00009 0.00025 -0.00007 0.00010 -0.00102 -0.00103 -0.00068 -0.00068 -0.00086 -0.00086 -0.00022 -0.00013 -0.00036 -0.00027 -0.00002 0.00001 -0.00005 0.00003 0.00003 0.00002 -0.00006 0.00001 0.00000 0.00006 -0.00002 -0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00002 -0.00014 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00011 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00000 -0.00002 0.00001 -0.00009 -0.00010 -0.00004 0.00000 -0.00005 0.00001 -0.00001 0.00003 -0.00003 0.00025 -0.00010 -0.00002 -0.00006 -0.00008 -0.00003 0.00001 0.00005 -0.00014 0.00009 0.00005 0.00001 0.00000 -0.00008 -0.00011 -0.00005 0.00005 -0.00000 0.00001 0.00009 0.00009 0.00003 0.00014 -0.00003 -0.00002 -0.00004 0.00007 0.00005 -0.00015 -0.00003 0.00010 -0.00011 -0.00001 0.00001 -0.00004 0.00021 -0.00005 0.00020 -0.00004 0.00021 -0.00005 -0.00006 0.00018 0.00017 0.00013 0.00012 -0.00010 -0.00012 0.00001 -0.00019 -0.00009 -0.00003 -0.00023 -0.00013 0.00009 0.00009 0.00006 0.00006 0.00024 0.00019 0.00023 0.00019 0.00013 0.00021 0.00010 0.00018 0.00002 0.00010 -0.00018 -0.00018 0.00005 0.00005 -0.00004 -0.00004 -0.00012 -0.00015 -0.00018 -0.00021 0.00009 -0.00003 -0.00007 -0.00005 0.00008 -0.00001 -0.00018 0.00008 0.00000 -0.00008 -0.00001 -0.00000 0.00002 -0.00006 -0.00000 0.00051 -0.00020 -0.00002 -0.00002 0.00018 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00050 -0.00004 0.00001 -0.00005 -0.00001 -0.00003 0.00000 0.00005 0.00005 0.00007 -0.00015 0.00000 0.00004 0.00001 -0.00004 -0.00019 -0.00014 -0.00002 0.00065 -0.00025 -0.00007 -0.00019 -0.00023 -0.00005 0.00018 -0.00005 -0.00024 0.00023 0.00026 -0.00001 -0.00005 -0.00009 -0.00023 0.00006 0.00002 -0.00001 -0.00019 0.00020 -0.00013 0.00021 0.00010 0.00009 -0.00012 -0.00049 0.00003 -0.00001 -0.00003 -0.00000 0.00034 -0.00009 -0.00018 0.00002 -0.00001 0.00006 0.00005 0.00012 -0.00001 0.00006 0.00023 0.00023 0.00017 0.00017 0.00016 0.00003 -0.00004 -0.00018 0.00037 -0.00022 0.00008 0.00023 -0.00036 -0.00006 -0.00022 -0.00025 -0.00004 -0.00007 -0.00010 -0.00024 -0.00035 -0.00049 0.00015 0.00039 0.00019 0.00043 -0.00004 0.00020 -0.00121 -0.00121 -0.00063 -0.00063 -0.00090 -0.00090 -0.00033 -0.00028 -0.00053 -0.00048 2.66976 2.65988 2.65570 2.80765 1.98627 1.93690 2.75074 2.89586 1.82440 3.37118 1.85754 1.82555 1.86543 1.86752 1.85705 3.29454 3.29802 3.43216 1.87259 3.25671 1.82391 1.83412 1.82485 1.83473 1.82486 3.44585 1.85487 1.83341 1.89729 1.92118 1.93635 1.93061 1.88668 1.89165 1.99655 2.03202 1.89124 1.91963 1.83016 1.84802 1.84472 1.78219 1.86274 2.05712 2.06152 1.85727 1.85554 1.87776 1.71642 1.89003 1.83429 1.93251 1.67511 1.92307 1.82832 1.82670 1.68159 1.92195 1.81021 1.73824 1.79546 3.14292 3.11634 3.07753 3.10538 2.93552 2.89447 2.96235 2.93245 3.11144 3.10899 3.09613 3.26654 3.16287 3.00483 3.14466 3.13348 0.91857 -1.31030 -1.16018 2.89414 3.02980 0.80093 -2.89687 1.41457 1.11102 -0.86073 -1.50707 0.43357 0.78548 2.72613 3.09971 0.70515 -1.20995 1.08527 -1.30929 3.05880 -0.21720 1.78450 -2.10938 -0.10768 0.02772 -1.82853 1.91428 0.05803 -2.73518 1.49094 -0.38108 -2.43814 1.43336 -0.62371 1.57773 -2.87678 -2.44439 -0.61572 -0.56066 1.26801 1.56345 -0.20223 -2.85665 1.66085 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000008 0.001514 0.000363 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.354566e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 5 5 6 7 8 9 9 10 10 12 12 13 14 15 16 17 18 20 20 23 23 23 26 26 2 3 4 5 6 7 12 10 16 16 18 11 14 13 15 18 16 20 17 26 19 21 22 24 25 27 27 28 1.4127 1.4076 1.4054 1.4858 1.051 1.025 1.4557 1.5324 0.9654 1.784 0.983 0.966 0.9871 0.9883 0.9827 1.7431 1.7453 1.8162 0.9909 1.7233 0.9652 0.9706 0.9657 0.9709 0.9657 1.8232 0.9816 0.9702 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 8 9 9 14 9 9 13 15 15 21 24 24 25 17 17 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 16 16 16 18 18 18 20 20 20 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 9 14 17 14 17 17 13 19 19 21 22 22 25 27 27 27 28 28 108.71 110.0761 110.9462 110.6159 108.0961 108.3809 114.3898 116.4346 108.3599 109.9846 104.8597 105.886 105.7053 102.1196 106.7281 117.8268 118.1305 106.418 106.3254 107.6005 98.3467 108.2803 105.0999 110.7384 95.9636 110.169 104.7557 104.6648 96.3531 110.1328 103.7139 99.5924 102.8731 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 5 5 16 12 10 12 16 23 5 5 16 12 10 12 16 6 7 9 13 14 15 17 27 6 7 9 13 14 15 17 12 10 18 18 16 20 26 26 12 10 18 18 16 20 26 8 9 1 1 1 1 1 1 8 9 1 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 180.0873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.542 176.3369 177.9127 168.1869 165.8358 169.7371 168.0448 178.2705 178.1323 177.3971 187.1591 181.1995 172.1688 180.1857 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 7 11 11 11 6 6 15 15 6 6 13 13 8 8 14 14 17 17 8 8 9 9 14 14 24 24 25 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 23 23 23 5 5 5 5 5 5 10 10 10 10 12 12 12 12 16 16 16 16 16 16 18 18 18 18 20 20 20 20 18 18 18 18 18 18 26 26 26 26 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 8 9 17 8 9 17 9 19 9 19 21 22 21 22 13 19 13 19 13 19 27 28 27 28 27 28 17 28 17 52.6302 -75.0785 -66.4763 165.815 173.595 45.8863 -165.9914 81.0357 63.6471 -49.3259 -86.3582 24.8404 45.0071 156.2057 177.5788 40.4144 -69.3293 62.1684 -74.996 175.2603 -12.432 102.2588 -120.8567 -6.1658 1.5938 -104.7533 109.6999 3.3528 -156.7227 85.4023 -21.8449 -139.7199 82.1278 -35.7472 90.4663 -164.7582 -140.0175 -35.242 -32.072 72.7034 89.5983 -11.5707 -163.6434 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0289459573 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:.0345,-1.499,.1085;-.3212,-.7774,-1.0371;-.7563,-2.6347,.2;1.3844,-1.8487,.0498;-.1722,-.678,1.3394;-1.1074,-.1508,1.3766;.5755,-.0053,1.5536;1.3682,3.5999,-.1578;-.7835,2.6291,-.297;1.6301,1.0316,1.8579;1.4135,1.4295,2.7082;-2.2986,.5469,1.3719;-2.1371,1.292,.737;1.452,1.7346,1.1881;-2.9325,-.0538,.9148;.9671,2.7259,-.108;1.3141,2.2185,-.8894;-1.7444,2.4691,-.4123;-1.8022,1.9666,-1.2314;-3.8766,-1.2174,.0128;-3.6149,-2.0605,.3981;-3.423,-1.2022,-.837;3.7841,-.2027,-.7822;3.1649,-.7489,-.2847;4.1584,-.8073,-1.4313;1.831,1.2034,-2.1027;2.5762,.726,-1.6765;1.1139,.5598,-2.1024; 0.000000 1.399857 0.000000 1.386931 2.273617 0.000000 1.395698 2.288732 2.285412 0.000000 1.493980 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-482.0149 83.2750 -83.2045 97.5010 49.9235 85.2953 48.3617 -419.5633 -468.3606 -274.0292 63.0624 3.5896 -2.7018 0 0 0 0 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:.0713,-1.5604,.1835;-.1619,-.8914,-1.0387;-.8472,-2.6206,.3004;1.3909,-2.0421,.2258;-.1307,-.6456,1.3368;-1.0559,-.147,1.3384;.6081,.0442,1.5068;1.412,3.7119,-.2912;-.8192,2.8582,-.167;1.6689,1.115,1.7828;1.5389,1.4891,2.6639;-2.3449,.5285,1.3;-2.2073,1.3362,.7475;1.4655,1.8426,1.1475;-2.8871,-.0918,.7643;.9648,2.8641,-.1761;1.2625,2.2865,-.9242;-1.7987,2.7961,-.1129;-2.0986,2.7482,-1.0291;-3.5169,-1.5629,-.0948;-2.6833,-2.0594,-.0688;-3.6577,-1.3675,-1.0299;3.591,-.4397,-.6997;2.9193,-1.0202,-.3067;4.0892,-1.0117,-1.2972;1.6621,1.0517,-2.0578;2.4304,.5989,-1.6475;.9324,.435,-1.8891; 0.000000 1.412727 0.000000 1.407560 2.291889 0.000000 1.405370 2.309526 2.312856 0.000000 1.485773 2.388317 2.342631 2.345091 0.000000 2.145212 2.646458 2.690630 3.288756 1.051046 0.000000 2.148018 2.819183 3.267172 2.570264 1.024971 1.683426 0.000000 5.460829 4.922056 6.749423 5.777212 4.900862 4.861851 4.163115 0.000000 4.521080 3.905309 5.498749 5.389936 3.874566 3.369499 3.571795 2.392206 0.000000 3.502562 3.916423 4.741637 3.531089 2.556838 3.035651 1.532381 3.333422 3.609952 0.000000 4.195969 4.719012 5.307547 4.293708 3.017675 3.341794 2.072025 3.699918 3.930579 0.966039 0.000000 3.383482 3.500177 3.627512 4.660216 2.506495 1.455726 2.999563 5.175015 3.147645 4.085093 4.226966 0.000000 3.728315 3.512295 4.207809 4.963027 2.930394 1.968425 3.189423 4.452243 2.253805 4.018254 4.210784 0.988280 0.000000 3.801780 3.860381 5.097657 3.993216 2.962228 3.217518 2.024471 2.359484 2.824766 0.987135 1.558757 4.033486 3.729053 0.000000 3.353479 3.364015 3.281881 4.732238 2.869131 1.919781 3.575730 5.836475 3.721006 4.821916 5.069267 0.982712 1.581612 4.778410 0.000000 4.528170 4.014656 5.795884 4.941040 3.975814 3.929842 3.303260 0.965431 1.783994 2.718965 3.207150 4.311379 3.639987 1.745340 4.945528 0.000000 4.176743 3.484438 5.479984 4.480587 3.956068 4.051723 3.371390 1.566788 2.287731 2.977526 3.686013 4.588183 3.967024 2.128451 5.072119 0.990942 0.000000 4.750158 4.139306 5.515100 5.804821 4.090147 3.364484 3.998670 3.343568 0.982975 4.294746 4.534205 2.727063 1.743129 3.626692 3.208408 2.765037 3.207652 0.000000 4.974211 4.122792 5.670682 6.057834 4.581226 3.882511 4.590048 3.714545 1.546640 4.976807 5.334332 3.226843 2.271904 4.273210 3.450108 3.182014 3.394300 0.965171 0.000000 3.598909 3.549321 2.898565 4.941459 3.789012 3.180345 4.707744 7.221915 5.179628 6.130967 6.518153 2.773584 3.290721 6.161500 1.816230 6.299990 6.192605 4.685394 4.633521 0.000000 2.810762 2.943217 1.955069 4.084835 3.238840 2.878475 4.211993 7.080228 5.259995 5.696248 6.155268 2.947099 3.524621 5.823864 2.146396 6.128718 5.931993 4.935623 4.937298 0.970581 0.000000 3.926221 3.528133 3.352400 5.245954 4.308393 3.723941 5.159968 7.214518 5.163217 6.515209 6.986460 3.278295 3.545839 6.426001 2.332523 6.324835 6.129630 4.651092 4.401134 0.965675 1.533622 0.000000 3.797980 3.795136 5.045234 2.874861 4.247427 5.082655 3.741751 4.706437 5.532594 3.503447 4.386939 6.338068 6.234446 3.624760 6.650519 4.252813 3.592254 6.313753 6.530101 7.221431 6.510644 7.315325 0.000000 2.939981 3.169576 4.137221 1.914132 3.484794 4.389907 3.124664 4.966412 5.388704 3.238579 4.126343 5.717682 5.739871 3.524770 5.976858 4.350338 3.749767 6.071370 6.316799 6.462483 5.703150 6.625803 0.970902 0.000000 4.317107 4.260630 5.432215 3.265295 4.987935 5.845217 4.593033 5.522008 6.351878 4.457282 5.333768 7.107438 7.024214 4.583466 7.332407 5.103100 4.359802 7.111245 7.245525 7.720207 6.962285 7.759690 0.965676 1.532939 0.000000 3.791795 2.853299 5.034230 3.854834 4.197420 4.512082 3.851351 3.203213 3.604967 3.841183 4.743567 5.254087 4.787822 3.307354 5.474220 2.704136 1.723281 4.336267 4.252009 6.124669 5.702471 5.933828 2.790885 2.989934 3.275176 0.000000 3.685210 3.051455 4.990175 3.400669 4.124790 4.650401 3.684901 3.545112 4.225654 3.551559 4.491763 5.612155 5.271395 3.207855 5.879526 3.073205 2.176059 5.006783 5.051073 6.515647 5.975667 6.427525 1.823201 2.158348 2.338503 0.981579 0.000000 3.003209 1.918352 4.159028 3.289222 3.564300 3.835204 3.433721 3.677181 3.450441 3.806321 4.712672 4.573850 4.197778 3.389211 4.680410 2.972574 2.113810 4.023491 3.908605 5.196832 4.754901 5.005659 3.041046 2.927404 3.522623 0.970197 1.526145 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:-.5107,-1.4714,.114;-.3202,-.815,-1.1224;-1.7318,-2.1703,.0707;.5555,-2.3528,.3616;-.5784,-.4928,1.2299;-1.2782,.2786,1.0888;.3095,-.0735,1.5236;2.5365,3.0559,-.0824;.1581,2.9782,-.3263;1.6059,.6059,1.9775;1.4707,1.0388,2.8304;-2.2531,1.3335,.8521;-1.7752,2.0288,.3375;1.7525,1.3327,1.3258;-2.8784,.9006,.2298;1.8246,2.4047,-.0496;2.0291,1.7308,-.7467;-.7838,3.2396,-.4303;-.9372,3.253,-1.3831;-3.8136,-.3214,-.7351;-3.2029,-1.0599,-.5814;-3.7363,-.1305,-1.6785;3.2738,-1.5914,-.1823;2.3969,-1.9055,.0918;3.6437,-2.3188,-.6986;2.1734,.3864,-1.8152;2.678,-.2734,-1.2922;1.2653,.0476,-1.7722; 0.6035580 0.4881742 0.3501104 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. 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= 1.75D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 1.00994527e+00 1.26763355e+00 -2.66797429e-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 -0.000090156 0.004926991 0.006264288 -0.001226307 0.006683576 -0.007262743 -0.006742947 -0.008281683 0.001294879 0.011022737 -0.001154641 -0.000366385 0.000701396 0.000476755 0.001121088 0.003434582 -0.002090425 -0.001090574 -0.002588977 -0.003110896 -0.001761152 0.000856679 0.002679912 0.000228354 0.002784087 0.000611381 0.000570678 0.002657549 -0.000912272 0.000660020 0.000045880 0.000955220 0.002870541 -0.003015511 0.001815794 0.002057720 -0.000368522 -0.000040099 0.000196287 -0.000543263 0.001529491 -0.001427184 -0.000466356 0.000088012 -0.000057172 -0.001040506 -0.000354972 0.000372659 0.000468955 0.000564888 -0.000259454 -0.002103416 0.001774399 0.001154454 -0.000908083 -0.001240128 -0.003223967 -0.002021105 0.001759252 0.000810799 0.000427841 -0.003312596 0.001985922 0.001165983 0.000449224 -0.003563261 0.001409261 0.003080765 -0.000063493 -0.004501650 -0.003093441 0.003057086 0.002309224 -0.001813306 -0.002224431 0.001071159 0.002061880 -0.001939213 0.001405954 -0.000394230 0.000395208 -0.004144487 -0.003658854 0.000199044 0.011022737 0.002808692 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.555787640372 -936.555788616699 -0.000000976327 -936.555788618234 -0.000000001535 -936.555788627785 -0.000000009551 -936.555788628018 -0.000000000233 -936.555788628051 -0.000000000033 -936.555788628 6 9.335088872943e+02 -4.097401316113e+03 1.288764724029e+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) PT30095.100S Fri May 5 10:53:57 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 0.970004 -0.401373 -0.418796 -0.466892 -0.953661 0.591847 0.580556 0.343198 0.391641 -0.748392 0.332037 -0.870453 0.441176 0.431953 0.442372 -0.780885 0.447894 -0.664547 0.293127 -0.577923 0.302661 0.299633 -0.654036 0.343877 0.319858 -0.723715 0.411261 0.317578 -0.00000 -24.65880 -24.65612 -24.65453 -19.16203 -19.13666 -19.13390 -19.13302 -19.13261 -19.12769 -19.12589 -19.12249 -6.87520 -1.21367 -1.17153 -1.16729 -1.06330 -1.03099 -1.02659 -1.02274 -1.01954 -1.01316 -1.00564 -1.00229 -0.59891 -0.58081 -0.55043 -0.54825 -0.54339 -0.54212 -0.53632 -0.53453 -0.53247 -0.52222 -0.51127 -0.50536 -0.44208 -0.43525 -0.43322 -0.43124 -0.41954 -0.41480 -0.40725 -0.40557 -0.40442 -0.39647 -0.38956 -0.38435 -0.37990 -0.36969 -0.33785 -0.33643 -0.33182 -0.32809 -0.32682 -0.32372 -0.32283 -0.00553 0.01645 0.02296 0.03193 0.05873 0.06423 0.07467 0.08264 0.09728 0.10304 0.11460 0.12517 0.13074 0.13605 0.13929 0.14509 0.14801 0.15559 0.16248 0.16374 0.16902 0.17098 0.17902 0.18902 0.19225 0.19623 0.19949 0.20467 0.21166 0.21861 0.22425 0.22853 0.23334 0.24134 0.25055 0.25449 0.26035 0.26254 0.26548 0.27214 0.27601 0.27951 0.28195 0.28912 0.29211 0.29855 0.30220 0.30814 0.31735 0.32756 0.33537 0.33594 0.35546 0.35713 0.36972 0.37660 0.38868 0.39365 0.41007 0.41988 0.43145 0.45287 0.46382 0.47136 0.49067 0.50266 0.50579 0.51289 0.52221 0.53288 0.54088 0.54825 0.55398 0.55869 0.56909 0.57316 0.58615 0.59296 0.60153 0.61111 0.63992 0.64346 0.65169 0.66355 0.67188 0.69173 0.72328 0.77157 0.93340 0.94574 0.95351 0.96332 0.96487 0.96760 0.99176 1.00135 1.01496 1.02122 1.02730 1.02883 1.03705 1.04964 1.06353 1.06680 1.07046 1.08048 1.09255 1.10204 1.10895 1.12311 1.13035 1.14325 1.16254 1.17922 1.23371 1.24274 1.25271 1.26073 1.26676 1.27829 1.29512 1.30024 1.30572 1.31784 1.33043 1.33820 1.34219 1.34481 1.35687 1.36134 1.37498 1.38534 1.39267 1.40764 1.41718 1.41909 1.42675 1.43500 1.45224 1.46027 1.48064 1.49528 1.50540 1.52081 1.53355 1.55370 1.55646 1.59147 1.60223 1.61755 1.62110 1.63745 1.64574 1.66734 1.67862 1.69234 1.71141 1.72572 1.72833 1.75554 1.76921 1.79166 1.83202 1.84469 1.85569 1.96706 1.99129 2.01426 2.02372 2.03453 2.04563 2.04844 2.10803 2.11044 2.18621 2.21141 2.22108 2.26136 2.26426 2.29135 2.29563 2.33550 2.36362 2.37453 2.39111 2.41139 2.44555 2.46373 2.57228 2.58759 2.59160 2.60969 2.63702 2.68566 2.68915 2.69843 2.71428 2.74838 2.76463 2.78844 2.80279 2.84079 2.87888 2.92578 3.07390 3.08440 3.08932 3.10968 3.11345 3.11455 3.12649 3.13131 3.14253 3.14942 3.15688 3.17225 3.17485 3.19636 3.22599 3.26900 3.29910 3.30417 3.31442 3.31856 3.32286 3.33235 3.36441 3.46622 3.61748 3.66815 3.67992 3.69529 3.70565 3.71562 3.74429 3.77674 3.79157 3.79801 3.80544 3.82070 3.83002 3.84060 3.88180 3.88871 3.89715 3.91160 3.91712 3.92354 3.92790 3.93720 3.94701 3.95175 3.96871 4.08143 4.23305 4.24781 4.38544 4.64453 4.65705 4.99361 4.99985 5.00903 5.01769 5.02990 5.04191 5.06339 5.10476 5.35326 5.38462 5.39524 5.40223 5.40453 5.44224 5.46936 5.57027 5.62136 5.63177 5.64938 5.66520 5.67907 5.68825 5.71139 5.80051 6.31151 6.33112 6.37171 6.41853 6.42943 6.45553 6.49323 6.62796 6.67359 14.54614 49.87529 49.88035 49.88155 49.89884 49.92118 49.93629 49.94628 49.96608 66.82136 66.84159 66.85068 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.949937 -0.408193 -0.403246 -0.429359 -0.916314 0.587741 0.595522 0.344680 0.414709 -0.754314 0.342184 -0.867442 0.466281 0.425153 0.431369 -0.762455 0.423204 -0.727672 0.311716 -0.632600 0.311932 0.309714 -0.682280 0.340581 0.331733 -0.705411 0.382047 0.320781 -0.00000 1.52063942e+00 1.87977982e+00 -8.05684822e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8651 4.7779 -2.0478 6.4777 -82.7514 -74.5661 -68.8395 2.8733 11.5010 1.9350 -7.3657 0.8196 6.5461 2.8733 11.5010 1.9350 59.5979 3.8297 21.4413 68.4604 5.4417 -41.4309 -16.6819 15.9256 -27.0262 30.8107 -2138.4238 -1431.8009 -465.5985 -16.9503 35.0000 59.1743 -26.5619 123.8455 31.0905 -407.4818 -386.4070 -271.3213 34.4724 10.9058 2.5248 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.5557886 5.017E-9 1.546E-5 -3.4606895,1.370189,2.0905005,0.554908,8.9475626,4.1584573 C01 [X(B1F3H16O8)] 0.6788737 2.2647257 -0.9514161 0.000063959 -0.000006467 -0.000006722 0.000012305 -0.000003100 0.000005038 0.000016073 -0.000003398 0.000000619 -0.000030276 0.000019153 0.000001509 -0.000001861 -0.000013212 0.000026422 -0.000015428 0.000001710 -0.000010592 -0.000000328 0.000010596 -0.000015099 0.000001142 -0.000002935 -0.000004251 -0.000021838 -0.000017963 -0.000007553 0.000003477 0.000010967 0.000011545 -0.000011838 0.000010558 -0.000002374 -0.000002079 -0.000006692 -0.000007683 -0.000013038 -0.000046059 0.000006106 -0.000020429 0.000016335 -0.000008774 0.000007574 0.000000259 -0.000003177 -0.000027393 0.000016497 0.000013977 -0.000010430 0.000012434 -0.000003444 0.000003271 0.000012246 -0.000018773 -0.000013762 -0.000019917 0.000000097 0.000007031 -0.000026626 -0.000014941 0.000012987 -0.000013370 0.000000489 0.000012297 -0.000025011 -0.000003203 0.000006972 0.000003011 0.000020314 0.000018455 0.000023250 0.000005491 0.000004754 0.000023537 0.000009874 -0.000003231 -0.000001853 0.000017720 -0.000008353 0.000021596 -0.000012430 0.000009987 0.000004453 -0.000000184 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:.0713,-1.5604,.1835;-.1619,-.8914,-1.0387;-.8472,-2.6206,.3004;1.3909,-2.0421,.2258;-.1307,-.6456,1.3368;-1.0559,-.147,1.3384;.6081,.0442,1.5068;1.412,3.7119,-.2912;-.8192,2.8582,-.167;1.6689,1.115,1.7828;1.5389,1.4891,2.6639;-2.3449,.5285,1.3;-2.2073,1.3362,.7475;1.4655,1.8426,1.1475;-2.8871,-.0918,.7643;.9648,2.8641,-.1761;1.2625,2.2865,-.9242;-1.7987,2.7961,-.1129;-2.0986,2.7482,-1.0291;-3.5169,-1.5629,-.0948;-2.6833,-2.0594,-.0688;-3.6577,-1.3675,-1.0299;3.591,-.4397,-.6997;2.9193,-1.0202,-.3067;4.0892,-1.0117,-1.2972;1.6621,1.0517,-2.0578;2.4304,.5989,-1.6475;.9324,.435,-1.8891; Gaussian 16 GINC-CIBELES2-052 LAMSABHI Optimization 8h2O-BF3/ CONF112 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:.0713,-1.5604,.1835;-.1619,-.8914,-1.0387;-.8472,-2.6206,.3004;1.3909,-2.0421,.2258;-.1307,-.6456,1.3368;-1.0559,-.147,1.3384;.6081,.0442,1.5068;1.412,3.7119,-.2912;-.8192,2.8582,-.167;1.6689,1.115,1.7828;1.5389,1.4891,2.6639;-2.3449,.5285,1.3;-2.2073,1.3362,.7475;1.4655,1.8426,1.1475;-2.8871,-.0918,.7643;.9648,2.8641,-.1761;1.2625,2.2865,-.9242;-1.7987,2.7961,-.1129;-2.0986,2.7482,-1.0291;-3.5169,-1.5629,-.0948;-2.6833,-2.0594,-.0688;-3.6577,-1.3675,-1.0299;3.591,-.4397,-.6997;2.9193,-1.0202,-.3067;4.0892,-1.0117,-1.2972;1.6621,1.0517,-2.0578;2.4304,.5989,-1.6475;.9324,.435,-1.8891; Optimization 8h2O-BF3/ CONF112 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/CONF112/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 5 5 6 7 8 9 9 10 10 12 12 13 14 15 16 17 18 20 20 23 23 23 26 26 2 3 4 5 6 7 12 10 16 16 18 11 14 13 15 18 16 20 17 26 19 21 22 24 25 27 27 28 1.4127 1.4076 1.4054 1.4858 1.051 1.025 1.4557 1.5324 0.9654 1.784 0.983 0.966 0.9871 0.9883 0.9827 1.7431 1.7453 1.8162 0.9909 1.7233 0.9652 0.9706 0.9657 0.9709 0.9657 1.8232 0.9816 0.9702 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 8 9 9 14 9 9 13 15 15 21 24 24 25 17 17 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 16 16 16 18 18 18 20 20 20 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 9 14 17 14 17 17 13 19 19 21 22 22 25 27 27 27 28 28 108.71 110.0761 110.9462 110.6159 108.0961 108.3809 114.3898 116.4346 108.3599 109.9846 104.8597 105.886 105.7053 102.1196 106.7281 117.8268 118.1305 106.418 106.3254 107.6005 98.3467 108.2803 105.0999 110.7384 95.9636 110.169 104.7557 104.6648 96.3531 110.1328 103.7139 99.5924 102.8731 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 5 5 16 12 10 12 16 23 5 5 16 12 10 12 16 23 6 7 9 13 14 15 17 27 6 7 9 13 14 15 17 27 12 10 18 18 16 20 26 26 12 10 18 18 16 20 26 26 8 9 1 1 1 1 1 1 8 9 1 1 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 180.0873 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.542 176.3369 177.9127 168.1869 165.8358 169.7371 168.0448 178.2705 178.1323 177.3971 187.1591 181.1995 172.1688 180.1857 179.5338 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 7 11 11 11 6 6 15 15 6 6 13 13 8 8 14 14 17 17 8 8 9 9 14 14 24 24 25 25 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 23 23 23 23 5 5 5 5 5 5 10 10 10 10 12 12 12 12 16 16 16 16 16 16 18 18 18 18 20 20 20 20 18 18 18 18 18 18 26 26 26 26 26 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 8 9 17 8 9 17 9 19 9 19 21 22 21 22 13 19 13 19 13 19 27 28 27 28 27 28 17 28 17 28 52.6302 -75.0785 -66.4763 165.815 173.595 45.8863 -165.9914 81.0357 63.6471 -49.3259 -86.3582 24.8404 45.0071 156.2057 177.5788 40.4144 -69.3293 62.1684 -74.996 175.2603 -12.432 102.2588 -120.8567 -6.1658 1.5938 -104.7533 109.6999 3.3528 -156.7227 85.4023 -21.8449 -139.7199 82.1278 -35.7472 90.4663 -164.7582 -140.0175 -35.242 -32.072 72.7034 89.5983 -11.5707 -163.6434 95.1875 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00058 0.00146 0.00153 0.00192 0.00215 0.00228 0.00328 0.00349 0.00433 0.00585 0.00636 0.00700 0.00706 0.00805 0.00845 0.00917 0.00987 0.01092 0.01130 0.01151 0.01248 0.01353 0.01511 0.01528 0.01590 0.01699 0.01751 0.01885 0.01995 0.02085 0.02219 0.02244 0.02366 0.02480 0.02586 0.02957 0.03454 0.03574 0.03985 0.04427 0.04939 0.05711 0.05879 0.06206 0.06532 0.06841 0.07499 0.08127 0.08524 0.09380 0.09718 0.13152 0.15043 0.15313 0.18808 0.19606 0.24395 0.27237 0.28715 0.33777 0.34258 0.38811 0.41334 0.43434 0.43945 0.44830 0.45764 0.47128 0.47569 0.49680 0.49939 0.50201 0.52387 0.52588 0.52598 0.52621 0.52720 1.00209 Angle between quadratic step and forces= 69.29 degrees. 1 2 3 0.00101965 0.00000172 0.00000000 0.00000099 0.00000025 0.00000025 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2.66967 2.65990 2.65576 2.80770 1.98619 1.93691 2.75092 2.89578 1.82440 3.37126 1.85755 1.82555 1.86542 1.86758 1.85706 3.29404 3.29821 3.43218 1.87261 3.25653 1.82391 1.83413 1.82486 1.83474 1.82486 3.44535 1.85492 1.83341 1.89735 1.92119 1.93638 1.93061 1.88663 1.89160 1.99648 2.03217 1.89124 1.91959 1.83015 1.84806 1.84490 1.78232 1.86276 2.05647 2.06177 1.85734 1.85573 1.87798 1.71647 1.88985 1.83434 1.93275 1.67488 1.92281 1.82833 1.82675 1.68168 1.92218 1.81015 1.73822 1.79547 3.14312 3.11615 3.07766 3.10516 2.93541 2.89438 2.96247 2.93294 3.11141 3.10899 3.09616 3.26654 3.16253 3.00491 3.14483 3.13346 0.91857 -1.31037 -1.16023 2.89402 3.02981 0.80087 -2.89710 1.41434 1.11085 -0.86090 -1.50724 0.43355 0.78552 2.72630 3.09933 0.70536 -1.21002 1.08504 -1.30893 3.05887 -0.21698 1.78475 -2.10935 -0.10761 0.02782 -1.82829 1.91463 0.05852 -2.73533 1.49055 -0.38127 -2.43857 1.43340 -0.62391 1.57894 -2.87557 -2.44377 -0.61509 -0.55976 1.26891 1.56379 -0.20195 -2.85612 1.66134 -0.00000 -0.00000 -0.00004 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00002 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 -0.00022 0.00009 0.00005 0.00002 -0.00008 0.00013 0.00000 0.00045 -0.00008 -0.00001 0.00007 -0.00011 -0.00005 0.00107 -0.00061 0.00073 0.00001 -0.00016 -0.00001 -0.00000 -0.00001 -0.00003 -0.00000 0.00153 -0.00009 0.00000 -0.00002 0.00002 -0.00005 0.00002 -0.00006 0.00007 -0.00020 -0.00039 -0.00013 -0.00011 0.00019 -0.00002 -0.00027 0.00017 -0.00010 0.00318 -0.00149 -0.00013 -0.00073 -0.00094 -0.00056 0.00051 0.00001 -0.00101 -0.00042 0.00030 -0.00001 -0.00010 -0.00037 -0.00140 0.00047 0.00040 -0.00002 -0.00018 0.00042 0.00002 0.00002 0.00081 -0.00021 -0.00011 -0.00085 0.00012 -0.00004 -0.00000 -0.00029 0.00047 -0.00032 -0.00005 0.00013 0.00004 0.00080 0.00013 0.00089 0.00009 0.00085 0.00000 -0.00009 0.00056 0.00047 0.00025 0.00013 -0.00061 -0.00073 0.00151 -0.00095 0.00030 0.00129 -0.00117 0.00008 -0.00060 -0.00083 -0.00061 -0.00084 0.00017 0.00036 -0.00012 0.00007 0.00131 0.00224 0.00127 0.00220 0.00004 0.00096 -0.00374 -0.00357 -0.00053 -0.00036 -0.00164 -0.00148 -0.00044 -0.00079 -0.00107 -0.00142 0.00003 0.00002 -0.00022 0.00009 0.00005 0.00002 -0.00008 0.00013 0.00000 0.00045 -0.00008 -0.00001 0.00007 -0.00011 -0.00005 0.00107 -0.00061 0.00073 0.00001 -0.00016 -0.00001 -0.00000 -0.00001 -0.00003 -0.00000 0.00153 -0.00009 0.00000 -0.00002 0.00002 -0.00005 0.00002 -0.00006 0.00007 -0.00020 -0.00039 -0.00013 -0.00011 0.00019 -0.00002 -0.00027 0.00017 -0.00010 0.00318 -0.00149 -0.00013 -0.00073 -0.00094 -0.00056 0.00051 0.00001 -0.00101 -0.00042 0.00030 -0.00001 -0.00011 -0.00037 -0.00140 0.00047 0.00040 -0.00002 -0.00018 0.00042 0.00002 0.00002 0.00081 -0.00021 -0.00011 -0.00085 0.00012 -0.00004 -0.00000 -0.00029 0.00047 -0.00032 -0.00005 0.00013 0.00004 0.00080 0.00013 0.00089 0.00009 0.00085 0.00000 -0.00009 0.00056 0.00047 0.00025 0.00013 -0.00061 -0.00073 0.00151 -0.00095 0.00030 0.00129 -0.00117 0.00008 -0.00060 -0.00083 -0.00061 -0.00084 0.00017 0.00036 -0.00012 0.00007 0.00131 0.00224 0.00127 0.00220 0.00004 0.00096 -0.00374 -0.00357 -0.00053 -0.00036 -0.00164 -0.00148 -0.00044 -0.00079 -0.00107 -0.00142 2.66970 2.65992 2.65554 2.80779 1.98624 1.93693 2.75085 2.89591 1.82440 3.37171 1.85747 1.82554 1.86549 1.86747 1.85701 3.29511 3.29760 3.43290 1.87262 3.25637 1.82390 1.83413 1.82485 1.83471 1.82486 3.44688 1.85482 1.83341 1.89733 1.92121 1.93633 1.93064 1.88658 1.89168 1.99628 2.03178 1.89110 1.91948 1.83034 1.84804 1.84464 1.78249 1.86266 2.05965 2.06027 1.85722 1.85500 1.87704 1.71592 1.89036 1.83435 1.93174 1.67446 1.92311 1.82832 1.82664 1.68131 1.92078 1.81062 1.73861 1.79546 3.14294 3.11656 3.07767 3.10518 2.93623 2.89417 2.96237 2.93209 3.11153 3.10896 3.09616 3.26626 3.16299 3.00459 3.14479 3.13359 0.91861 -1.30956 -1.16010 2.89490 3.02989 0.80172 -2.89710 1.41425 1.11141 -0.86043 -1.50699 0.43368 0.78491 2.72557 3.10084 0.70441 -1.20973 1.08633 -1.31010 3.05895 -0.21758 1.78392 -2.10996 -0.10846 0.02799 -1.82793 1.91450 0.05859 -2.73402 1.49279 -0.37999 -2.43637 1.43344 -0.62294 1.57520 -2.87915 -2.44429 -0.61545 -0.56141 1.26743 1.56334 -0.20274 -2.85719 1.65992 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000008 0.005320 0.001020 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.370079e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 938.5887509458 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) -0.0288503584 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.412727 0.000000 1.407560 2.291889 0.000000 1.405370 2.309526 2.312856 0.000000 1.485773 2.388317 2.342631 2.345091 0.000000 2.145212 2.646458 2.690630 3.288756 1.051046 0.000000 2.148018 2.819183 3.267172 2.570264 1.024971 1.683426 0.000000 5.460829 4.922056 6.749423 5.777212 4.900862 4.861851 4.163115 0.000000 4.521080 3.905309 5.498749 5.389936 3.874566 3.369499 3.571795 2.392206 0.000000 3.502562 3.916423 4.741637 3.531089 2.556838 3.035651 1.532381 3.333422 3.609952 0.000000 4.195969 4.719012 5.307547 4.293708 3.017675 3.341794 2.072025 3.699918 3.930579 0.966039 0.000000 3.383482 3.500177 3.627512 4.660216 2.506495 1.455726 2.999563 5.175015 3.147645 4.085093 4.226966 0.000000 3.728315 3.512295 4.207809 4.963027 2.930394 1.968425 3.189423 4.452243 2.253805 4.018254 4.210784 0.988280 0.000000 3.801780 3.860381 5.097657 3.993216 2.962228 3.217518 2.024471 2.359484 2.824766 0.987135 1.558757 4.033486 3.729053 0.000000 3.353479 3.364015 3.281881 4.732238 2.869131 1.919781 3.575730 5.836475 3.721006 4.821916 5.069267 0.982712 1.581612 4.778410 0.000000 4.528170 4.014656 5.795884 4.941040 3.975814 3.929842 3.303260 0.965431 1.783994 2.718965 3.207150 4.311379 3.639987 1.745340 4.945528 0.000000 4.176743 3.484438 5.479984 4.480587 3.956068 4.051723 3.371390 1.566788 2.287731 2.977526 3.686013 4.588183 3.967024 2.128451 5.072119 0.990942 0.000000 4.750158 4.139306 5.515100 5.804821 4.090147 3.364484 3.998670 3.343568 0.982975 4.294746 4.534205 2.727063 1.743129 3.626692 3.208408 2.765037 3.207652 0.000000 4.974211 4.122792 5.670682 6.057834 4.581226 3.882511 4.590048 3.714545 1.546640 4.976807 5.334332 3.226843 2.271904 4.273210 3.450108 3.182014 3.394300 0.965171 0.000000 3.598909 3.549321 2.898565 4.941459 3.789012 3.180345 4.707744 7.221915 5.179628 6.130967 6.518153 2.773584 3.290721 6.161500 1.816230 6.299990 6.192605 4.685394 4.633521 0.000000 2.810762 2.943217 1.955069 4.084835 3.238840 2.878475 4.211993 7.080228 5.259995 5.696248 6.155268 2.947099 3.524621 5.823864 2.146396 6.128718 5.931993 4.935623 4.937298 0.970581 0.000000 3.926221 3.528133 3.352400 5.245954 4.308393 3.723941 5.159968 7.214518 5.163217 6.515209 6.986460 3.278295 3.545839 6.426001 2.332523 6.324835 6.129630 4.651092 4.401134 0.965675 1.533622 0.000000 3.797980 3.795136 5.045234 2.874861 4.247427 5.082655 3.741751 4.706437 5.532594 3.503447 4.386939 6.338068 6.234446 3.624760 6.650519 4.252813 3.592254 6.313753 6.530101 7.221431 6.510644 7.315325 0.000000 2.939981 3.169576 4.137221 1.914132 3.484794 4.389907 3.124664 4.966412 5.388704 3.238579 4.126343 5.717682 5.739871 3.524770 5.976858 4.350338 3.749767 6.071370 6.316799 6.462483 5.703150 6.625803 0.970902 0.000000 4.317107 4.260630 5.432215 3.265295 4.987935 5.845217 4.593033 5.522008 6.351878 4.457282 5.333768 7.107438 7.024214 4.583466 7.332407 5.103100 4.359802 7.111245 7.245525 7.720207 6.962285 7.759690 0.965676 1.532939 0.000000 3.791795 2.853299 5.034230 3.854834 4.197420 4.512082 3.851351 3.203213 3.604967 3.841183 4.743567 5.254087 4.787822 3.307354 5.474220 2.704136 1.723281 4.336267 4.252009 6.124669 5.702471 5.933828 2.790885 2.989934 3.275176 0.000000 3.685210 3.051455 4.990175 3.400669 4.124790 4.650401 3.684901 3.545112 4.225654 3.551559 4.491763 5.612155 5.271395 3.207855 5.879526 3.073205 2.176059 5.006783 5.051073 6.515647 5.975667 6.427525 1.823201 2.158348 2.338503 0.981579 0.000000 3.003209 1.918352 4.159028 3.289222 3.564300 3.835204 3.433721 3.677181 3.450441 3.806321 4.712672 4.573850 4.197778 3.389211 4.680410 2.972574 2.113810 4.023491 3.908605 5.196832 4.754901 5.005659 3.041046 2.927404 3.522623 0.970197 1.526145 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:-.5107,-1.4714,.114;-.3202,-.815,-1.1224;-1.7318,-2.1703,.0707;.5555,-2.3528,.3616;-.5784,-.4928,1.2299;-1.2782,.2786,1.0888;.3095,-.0735,1.5236;2.5365,3.0559,-.0824;.1581,2.9782,-.3263;1.6059,.6059,1.9775;1.4707,1.0388,2.8304;-2.2531,1.3335,.8521;-1.7752,2.0288,.3375;1.7525,1.3327,1.3258;-2.8784,.9006,.2298;1.8246,2.4047,-.0496;2.0291,1.7308,-.7467;-.7838,3.2396,-.4303;-.9372,3.253,-1.3831;-3.8136,-.3214,-.7351;-3.2029,-1.0599,-.5814;-3.7363,-.1305,-1.6785;3.2738,-1.5914,-.1823;2.3969,-1.9055,.0918;3.6437,-2.3188,-.6986;2.1734,.3864,-1.8152;2.678,-.2734,-1.2922;1.2653,.0476,-1.7722; 0.6035580 0.4881742 0.3501104 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= 1.75D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.555788628029 -936.555788628 1 9.335088865427e+02 -4.097401314397e+03 1.288764723065e+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= 860000000 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= 3.93D+01 1.07D+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= 1.69D+00 1.33D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 2.45D-02 1.93D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 1.05D-04 1.02D-03. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 2.16D-07 3.99D-05. 56 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 2.28D-10 9.70D-07. 6 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 1.83D-13 4.46D-08. 2 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 2.02D-16 3.10D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 484 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 107.785 -0.064 105.055 2.787 -1.219 99.521 101.072 0.083 98.249 2.290 -1.448 94.544 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7559.500S Fri May 5 11:09:44 2023 -24.65880 -24.65612 -24.65453 -19.16203 -19.13666 -19.13390 -19.13302 -19.13261 -19.12769 -19.12589 -19.12249 -6.87520 -1.21367 -1.17153 -1.16729 -1.06330 -1.03099 -1.02659 -1.02274 -1.01954 -1.01316 -1.00564 -1.00229 -0.59891 -0.58081 -0.55043 -0.54825 -0.54339 -0.54212 -0.53632 -0.53453 -0.53247 -0.52222 -0.51127 -0.50536 -0.44208 -0.43525 -0.43322 -0.43124 -0.41954 -0.41480 -0.40725 -0.40557 -0.40442 -0.39647 -0.38956 -0.38435 -0.37990 -0.36969 -0.33785 -0.33643 -0.33182 -0.32809 -0.32682 -0.32372 -0.32283 -0.00553 0.01645 0.02296 0.03193 0.05873 0.06423 0.07467 0.08264 0.09728 0.10304 0.11460 0.12517 0.13074 0.13605 0.13929 0.14509 0.14801 0.15559 0.16248 0.16374 0.16902 0.17098 0.17902 0.18902 0.19225 0.19623 0.19949 0.20467 0.21166 0.21861 0.22425 0.22853 0.23334 0.24134 0.25055 0.25449 0.26035 0.26254 0.26548 0.27214 0.27601 0.27951 0.28195 0.28912 0.29211 0.29855 0.30220 0.30814 0.31735 0.32756 0.33537 0.33594 0.35546 0.35713 0.36972 0.37660 0.38868 0.39365 0.41007 0.41988 0.43145 0.45287 0.46382 0.47136 0.49067 0.50266 0.50579 0.51289 0.52221 0.53288 0.54088 0.54825 0.55398 0.55869 0.56909 0.57316 0.58615 0.59296 0.60153 0.61111 0.63992 0.64346 0.65169 0.66355 0.67188 0.69173 0.72328 0.77157 0.93340 0.94574 0.95351 0.96332 0.96487 0.96760 0.99176 1.00134 1.01496 1.02122 1.02730 1.02883 1.03705 1.04964 1.06353 1.06680 1.07046 1.08048 1.09255 1.10204 1.10895 1.12311 1.13035 1.14325 1.16254 1.17922 1.23371 1.24274 1.25271 1.26073 1.26676 1.27829 1.29512 1.30024 1.30572 1.31784 1.33043 1.33820 1.34219 1.34481 1.35687 1.36134 1.37498 1.38534 1.39267 1.40764 1.41718 1.41909 1.42675 1.43500 1.45224 1.46027 1.48064 1.49528 1.50540 1.52081 1.53355 1.55370 1.55646 1.59147 1.60223 1.61755 1.62110 1.63745 1.64574 1.66734 1.67862 1.69234 1.71141 1.72572 1.72833 1.75554 1.76921 1.79166 1.83202 1.84469 1.85569 1.96706 1.99129 2.01426 2.02372 2.03453 2.04563 2.04844 2.10803 2.11044 2.18621 2.21141 2.22108 2.26136 2.26426 2.29135 2.29563 2.33550 2.36362 2.37453 2.39111 2.41139 2.44555 2.46373 2.57228 2.58759 2.59160 2.60969 2.63702 2.68566 2.68915 2.69843 2.71428 2.74838 2.76463 2.78844 2.80279 2.84079 2.87888 2.92578 3.07390 3.08440 3.08932 3.10968 3.11345 3.11455 3.12649 3.13131 3.14253 3.14942 3.15688 3.17225 3.17485 3.19636 3.22599 3.26900 3.29910 3.30417 3.31442 3.31856 3.32286 3.33235 3.36441 3.46622 3.61748 3.66815 3.67992 3.69529 3.70565 3.71562 3.74429 3.77674 3.79157 3.79801 3.80544 3.82070 3.83002 3.84060 3.88180 3.88871 3.89715 3.91160 3.91712 3.92354 3.92790 3.93720 3.94701 3.95175 3.96871 4.08143 4.23305 4.24781 4.38544 4.64453 4.65705 4.99361 4.99985 5.00903 5.01769 5.02990 5.04191 5.06339 5.10476 5.35326 5.38462 5.39524 5.40223 5.40453 5.44224 5.46936 5.57027 5.62136 5.63177 5.64938 5.66520 5.67907 5.68825 5.71139 5.80051 6.31151 6.33112 6.37171 6.41853 6.42943 6.45553 6.49323 6.62796 6.67359 14.54614 49.87529 49.88035 49.88155 49.89884 49.92118 49.93629 49.94628 49.96608 66.82136 66.84159 66.85068 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.949937 -0.408193 -0.403246 -0.429359 -0.916314 0.587741 0.595522 0.344680 0.414709 -0.754314 0.342184 -0.867442 0.466281 0.425153 0.431369 -0.762455 0.423204 -0.727672 0.311716 -0.632600 0.311932 0.309713 -0.682280 0.340581 0.331733 -0.705411 0.382047 0.320781 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 23 26 B F F F O O O O O O O O 0.949937 -0.408193 -0.403246 -0.429359 0.266949 0.013023 0.030208 0.005430 -0.001246 -0.010954 -0.009966 -0.002582 0.00000 1.52063951e+00 1.87977981e+00 -8.05685061e-01 1.07784817e+02 -6.43537800e-02 1.05054985e+02 2.78706402e+00 -1.21881133e+00 9.95211958e+01 -11.0736 -0.0012 -0.0006 -0.0004 15.1673 16.5835 25.4423 37.1458 44.0723 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 25.0510 36.7731 43.9368 48.0388 55.7027 60.8595 69.0159 80.7659 97.4604 102.7786 112.8308 137.6120 139.4243 174.3669 188.6734 200.8373 208.1266 209.4402 217.2071 237.0082 256.2850 265.3026 269.0385 274.8725 276.7236 308.3520 318.5060 351.8199 361.8819 376.0553 388.4137 416.9396 452.9398 475.2816 490.1830 503.6749 516.1254 527.8667 546.9135 590.7454 653.4366 678.0192 706.2202 740.1849 744.3467 803.4015 838.8580 892.0369 952.4616 989.2915 1011.7957 1070.5353 1202.8340 1344.5090 1601.3835 1602.3331 1604.2493 1624.4580 1634.5197 1644.9449 1658.6123 1746.8874 2188.1021 2656.2102 3254.6150 3322.3037 3363.0572 3447.3637 3455.6125 3475.4325 3703.0123 3708.7898 3733.9589 3817.6525 3827.1426 3830.8100 3833.3276 3833.7287 6.3908 5.6618 7.2201 6.2194 4.8782 8.5854 6.6579 5.4291 8.8368 7.2311 5.5686 7.6836 7.1624 5.5991 5.5715 1.9454 1.4470 2.7034 1.5443 3.6428 4.7575 2.7977 2.0236 1.2472 2.1435 1.2708 1.3474 3.5563 1.4309 1.6614 1.8705 1.0561 1.0886 1.4133 2.7950 4.6409 2.3419 2.0475 1.0860 1.0695 1.0433 1.0494 1.0452 1.5473 2.5366 1.0791 1.0737 1.0385 8.6195 10.0094 6.2679 1.0618 1.0878 1.1110 1.0788 1.0787 1.0756 1.0724 1.0695 1.0627 1.0739 1.0570 1.1329 1.0728 1.0672 1.0663 1.0653 1.0618 1.0726 1.0639 1.0544 1.0540 1.0658 1.0665 1.0665 1.0672 1.0744 1.0738 0.0024 0.0045 0.0082 0.0085 0.0089 0.0187 0.0187 0.0209 0.0495 0.0450 0.0418 0.0857 0.0820 0.1003 0.1169 0.0462 0.0369 0.0699 0.0429 0.1206 0.1841 0.1160 0.0863 0.0555 0.0967 0.0712 0.0805 0.2594 0.1104 0.1384 0.1663 0.1082 0.1316 0.1881 0.3957 0.6937 0.3676 0.3361 0.1914 0.2199 0.2625 0.2842 0.3071 0.4995 0.8281 0.4104 0.4451 0.4869 4.6071 5.7717 3.7806 0.7170 0.9273 1.1832 1.6299 1.6318 1.6310 1.6673 1.6836 1.6942 1.7406 1.9005 3.1958 4.4598 6.6606 6.9345 7.0989 7.4349 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8.084231 18.614630 0.270221e+07 6.431719 14.809579 ater ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8651 4.7779 -2.0478 6.4777 -82.7514 -74.5661 -68.8395 2.8733 11.5010 1.9350 -7.3657 0.8196 6.5461 2.8733 11.5010 1.9350 59.5979 3.8297 21.4413 68.4604 5.4417 -41.4309 -16.6819 15.9256 -27.0262 30.8107 -2138.4238 -1431.8009 -465.5985 -16.9504 35.0000 59.1743 -26.5619 123.8455 31.0905 -407.4818 -386.4070 -271.3213 34.4724 10.9058 2.5248 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.5557886 8.216E-10 1.546E-5 0.2087035 0.2330094 -936.3227792 -936.321835 -936.4012028 -3.4606886,1.3701888,2.0904998,0.5549077,8.947563,4.1584574 C01 [X(B1F3H16O8)] 0.6788737 2.2647257 -0.9514163 2.3194005 -0.0211136 -0.0196156 0.0166015 2.3600671 0.0671996 -0.077542 0.0984576 2.3613314 -0.6541469 -0.0112095 -0.0523623 -0.0274915 -0.8109576 0.3203545 -0.0017653 0.2946935 -1.1953558 -1.0454958 -0.339673 0.0153819 -0.3432778 -1.0230842 0.0300537 0.0088694 0.0248237 -0.5966912 -1.355602 0.2028673 0.0450488 0.1705092 -0.7104968 0.0092602 0.0516876 -0.0046317 -0.5964818 -1.6186685 0.0302977 -0.0543157 0.0762673 -1.3892608 -0.3905688 -0.024182 -0.3986676 -1.0632208 1.5943085 -0.6179322 -0.019392 -0.630572 0.6569029 -0.0340309 -0.0019717 -0.0438796 0.3815393 0.9799978 0.6523627 0.2434443 0.6328239 0.9986095 0.1925436 0.2264025 0.1791187 0.4620211 0.3620236 -0.0490125 0.03589 -0.0152604 0.3736481 -0.0012107 0.0587967 0.0465687 0.3644498 1.015845 0.0237795 0.0124824 0.0328175 0.4112026 0.0074909 0.0413081 0.0213191 0.3391072 -1.0411211 -0.2554015 -0.1708363 -0.2496436 -1.0538916 0.1750536 -0.1574821 0.1295683 -0.9382273 0.4226436 0.0212049 0.0329762 0.0138852 0.330263 -0.0572308 0.0194547 -0.0077704 0.3775091 -1.3543785 0.0708718 0.0023289 0.1043511 -1.3343203 0.0323176 0.0015056 0.038806 -0.8273506 0.420729 0.1368946 -0.1036103 0.1145197 0.9345407 -0.3064922 -0.0973002 -0.297656 0.5354229 0.4354573 -0.0792741 0.106808 -0.0858678 0.6274209 -0.3623409 0.1034036 -0.3767316 0.7884978 0.5278112 0.1974826 0.1056644 0.2133425 0.7365144 0.2427024 0.09066 0.2316004 0.4925388 -1.0352311 0.1933262 -0.064502 0.1593233 -1.0459332 -0.0746973 -0.0624175 -0.1168647 -1.0834233 0.4180297 -0.1617015 -0.0779504 -0.1859781 0.7863472 0.4000649 -0.102816 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0.0655626 0.454606 -0.052345 -0.0446723 -0.0233488 0.4560833 108.2830437|0.766782|105.3011255|1.6037777|-0.4319878|98.7768284 0.000063980 -0.000006487 -0.000006769 0.000012310 -0.000003110 0.000005065 0.000016079 -0.000003388 0.000000620 -0.000030302 0.000019164 0.000001509 -0.000001871 -0.000013248 0.000026435 -0.000015463 0.000001733 -0.000010593 -0.000000289 0.000010634 -0.000015090 0.000001142 -0.000002934 -0.000004252 -0.000021818 -0.000017962 -0.000007552 0.000003458 0.000010975 0.000011541 -0.000011836 0.000010554 -0.000002384 -0.000002066 -0.000006695 -0.000007674 -0.000013034 -0.000046054 0.000006102 -0.000020422 0.000016321 -0.000008761 0.000007569 0.000000252 -0.000003183 -0.000027394 0.000016495 0.000013976 -0.000010432 0.000012437 -0.000003443 0.000003258 0.000012248 -0.000018757 -0.000013768 -0.000019921 0.000000082 0.000007033 -0.000026625 -0.000014953 0.000012984 -0.000013366 0.000000487 0.000012298 -0.000025014 -0.000003190 0.000006970 0.000003015 0.000020315 0.000018452 0.000023248 0.000005494 0.000004756 0.000023534 0.000009871 -0.000003228 -0.000001855 0.000017723 -0.000008355 0.000021599 -0.000012434 0.000009986 0.000004452 -0.000000183 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:.0713,-1.5604,.1835;-.1619,-.8914,-1.0387;-.8472,-2.6206,.3004;1.3909,-2.0421,.2258;-.1307,-.6456,1.3368;-1.0559,-.147,1.3384;.6081,.0442,1.5068;1.412,3.7119,-.2912;-.8192,2.8582,-.167;1.6689,1.115,1.7828;1.5389,1.4891,2.6639;-2.3449,.5285,1.3;-2.2073,1.3362,.7475;1.4655,1.8426,1.1475;-2.8871,-.0918,.7643;.9648,2.8641,-.1761;1.2625,2.2865,-.9242;-1.7987,2.7961,-.1129;-2.0986,2.7482,-1.0291;-3.5169,-1.5629,-.0948;-2.6833,-2.0594,-.0688;-3.6577,-1.3675,-1.0299;3.591,-.4397,-.6997;2.9193,-1.0202,-.3067;4.0892,-1.0117,-1.2972;1.6621,1.0517,-2.0578;2.4304,.5989,-1.6475;.9324,.435,-1.8891; Gaussian 16 5-May-2023 Gaussian 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:.0713,-1.5604,.1835;-.1619,-.8914,-1.0387;-.8472,-2.6206,.3004;1.3909,-2.0421,.2258;-.1307,-.6456,1.3368;-1.0559,-.147,1.3384;.6081,.0442,1.5068;1.412,3.7119,-.2912;-.8192,2.8582,-.167;1.6689,1.115,1.7828;1.5389,1.4891,2.6639;-2.3449,.5285,1.3;-2.2073,1.3362,.7475;1.4655,1.8426,1.1475;-2.8871,-.0918,.7643;.9648,2.8641,-.1761;1.2625,2.2865,-.9242;-1.7987,2.7961,-.1129;-2.0986,2.7482,-1.0291;-3.5169,-1.5629,-.0948;-2.6833,-2.0594,-.0688;-3.6577,-1.3675,-1.0299;3.591,-.4397,-.6997;2.9193,-1.0202,-.3067;4.0892,-1.0117,-1.2972;1.6621,1.0517,-2.0578;2.4304,.5989,-1.6475;.9324,.435,-1.8891; 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/ CONF112 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 56 938.5887509458 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) -0.0288503584 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.412727 0.000000 1.407560 2.291889 0.000000 1.405370 2.309526 2.312856 0.000000 1.485773 2.388317 2.342631 2.345091 0.000000 2.145212 2.646458 2.690630 3.288756 1.051046 0.000000 2.148018 2.819183 3.267172 2.570264 1.024971 1.683426 0.000000 5.460829 4.922056 6.749423 5.777212 4.900862 4.861851 4.163115 0.000000 4.521080 3.905309 5.498749 5.389936 3.874566 3.369499 3.571795 2.392206 0.000000 3.502562 3.916423 4.741637 3.531089 2.556838 3.035651 1.532381 3.333422 3.609952 0.000000 4.195969 4.719012 5.307547 4.293708 3.017675 3.341794 2.072025 3.699918 3.930579 0.966039 0.000000 3.383482 3.500177 3.627512 4.660216 2.506495 1.455726 2.999563 5.175015 3.147645 4.085093 4.226966 0.000000 3.728315 3.512295 4.207809 4.963027 2.930394 1.968425 3.189423 4.452243 2.253805 4.018254 4.210784 0.988280 0.000000 3.801780 3.860381 5.097657 3.993216 2.962228 3.217518 2.024471 2.359484 2.824766 0.987135 1.558757 4.033486 3.729053 0.000000 3.353479 3.364015 3.281881 4.732238 2.869131 1.919781 3.575730 5.836475 3.721006 4.821916 5.069267 0.982712 1.581612 4.778410 0.000000 4.528170 4.014656 5.795884 4.941040 3.975814 3.929842 3.303260 0.965431 1.783994 2.718965 3.207150 4.311379 3.639987 1.745340 4.945528 0.000000 4.176743 3.484438 5.479984 4.480587 3.956068 4.051723 3.371390 1.566788 2.287731 2.977526 3.686013 4.588183 3.967024 2.128451 5.072119 0.990942 0.000000 4.750158 4.139306 5.515100 5.804821 4.090147 3.364484 3.998670 3.343568 0.982975 4.294746 4.534205 2.727063 1.743129 3.626692 3.208408 2.765037 3.207652 0.000000 4.974211 4.122792 5.670682 6.057834 4.581226 3.882511 4.590048 3.714545 1.546640 4.976807 5.334332 3.226843 2.271904 4.273210 3.450108 3.182014 3.394300 0.965171 0.000000 3.598909 3.549321 2.898565 4.941459 3.789012 3.180345 4.707744 7.221915 5.179628 6.130967 6.518153 2.773584 3.290721 6.161500 1.816230 6.299990 6.192605 4.685394 4.633521 0.000000 2.810762 2.943217 1.955069 4.084835 3.238840 2.878475 4.211993 7.080228 5.259995 5.696248 6.155268 2.947099 3.524621 5.823864 2.146396 6.128718 5.931993 4.935623 4.937298 0.970581 0.000000 3.926221 3.528133 3.352400 5.245954 4.308393 3.723941 5.159968 7.214518 5.163217 6.515209 6.986460 3.278295 3.545839 6.426001 2.332523 6.324835 6.129630 4.651092 4.401134 0.965675 1.533622 0.000000 3.797980 3.795136 5.045234 2.874861 4.247427 5.082655 3.741751 4.706437 5.532594 3.503447 4.386939 6.338068 6.234446 3.624760 6.650519 4.252813 3.592254 6.313753 6.530101 7.221431 6.510644 7.315325 0.000000 2.939981 3.169576 4.137221 1.914132 3.484794 4.389907 3.124664 4.966412 5.388704 3.238579 4.126343 5.717682 5.739871 3.524770 5.976858 4.350338 3.749767 6.071370 6.316799 6.462483 5.703150 6.625803 0.970902 0.000000 4.317107 4.260630 5.432215 3.265295 4.987935 5.845217 4.593033 5.522008 6.351878 4.457282 5.333768 7.107438 7.024214 4.583466 7.332407 5.103100 4.359802 7.111245 7.245525 7.720207 6.962285 7.759690 0.965676 1.532939 0.000000 3.791795 2.853299 5.034230 3.854834 4.197420 4.512082 3.851351 3.203213 3.604967 3.841183 4.743567 5.254087 4.787822 3.307354 5.474220 2.704136 1.723281 4.336267 4.252009 6.124669 5.702471 5.933828 2.790885 2.989934 3.275176 0.000000 3.685210 3.051455 4.990175 3.400669 4.124790 4.650401 3.684901 3.545112 4.225654 3.551559 4.491763 5.612155 5.271395 3.207855 5.879526 3.073205 2.176059 5.006783 5.051073 6.515647 5.975667 6.427525 1.823201 2.158348 2.338503 0.981579 0.000000 3.003209 1.918352 4.159028 3.289222 3.564300 3.835204 3.433721 3.677181 3.450441 3.806321 4.712672 4.573850 4.197778 3.389211 4.680410 2.972574 2.113810 4.023491 3.908605 5.196832 4.754901 5.005659 3.041046 2.927404 3.522623 0.970197 1.526145 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:-.5107,-1.4714,.114;-.3202,-.815,-1.1224;-1.7318,-2.1703,.0707;.5555,-2.3528,.3616;-.5784,-.4928,1.2299;-1.2782,.2786,1.0888;.3095,-.0735,1.5236;2.5365,3.0559,-.0824;.1581,2.9782,-.3263;1.6059,.6059,1.9775;1.4707,1.0388,2.8304;-2.2531,1.3335,.8521;-1.7752,2.0288,.3375;1.7525,1.3327,1.3258;-2.8784,.9006,.2298;1.8246,2.4047,-.0496;2.0291,1.7308,-.7467;-.7838,3.2396,-.4303;-.9372,3.253,-1.3831;-3.8136,-.3214,-.7351;-3.2029,-1.0599,-.5814;-3.7363,-.1305,-1.6785;3.2738,-1.5914,-.1823;2.3969,-1.9055,.0918;3.6437,-2.3188,-.6986;2.1734,.3864,-1.8152;2.678,-.2734,-1.2922;1.2653,.0476,-1.7722; 0.6035580 0.4881742 0.3501104 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= 1.75D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.555788628036 -936.555788628 1 9.335088877070e+02 -4.097401314788e+03 1.288764722291e+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. PT107.100S Fri May 5 11:09:57 2023 -24.65880 -24.65612 -24.65453 -19.16203 -19.13666 -19.13390 -19.13302 -19.13261 -19.12769 -19.12589 -19.12249 -6.87520 -1.21367 -1.17153 -1.16729 -1.06330 -1.03099 -1.02659 -1.02274 -1.01954 -1.01316 -1.00564 -1.00229 -0.59891 -0.58081 -0.55043 -0.54825 -0.54339 -0.54212 -0.53632 -0.53453 -0.53247 -0.52222 -0.51127 -0.50536 -0.44208 -0.43525 -0.43322 -0.43124 -0.41954 -0.41480 -0.40725 -0.40557 -0.40442 -0.39647 -0.38956 -0.38435 -0.37990 -0.36969 -0.33785 -0.33643 -0.33182 -0.32809 -0.32682 -0.32372 -0.32283 -0.00553 0.01645 0.02296 0.03193 0.05873 0.06423 0.07467 0.08264 0.09728 0.10304 0.11460 0.12517 0.13074 0.13605 0.13929 0.14509 0.14801 0.15559 0.16248 0.16374 0.16902 0.17098 0.17902 0.18902 0.19225 0.19623 0.19949 0.20467 0.21166 0.21861 0.22425 0.22853 0.23334 0.24134 0.25055 0.25449 0.26035 0.26254 0.26548 0.27214 0.27601 0.27951 0.28195 0.28912 0.29211 0.29855 0.30220 0.30814 0.31735 0.32756 0.33537 0.33594 0.35546 0.35713 0.36972 0.37660 0.38868 0.39365 0.41007 0.41988 0.43145 0.45287 0.46382 0.47136 0.49067 0.50266 0.50579 0.51289 0.52221 0.53288 0.54088 0.54825 0.55398 0.55869 0.56909 0.57316 0.58615 0.59296 0.60153 0.61111 0.63992 0.64346 0.65169 0.66355 0.67188 0.69173 0.72328 0.77157 0.93340 0.94574 0.95351 0.96332 0.96487 0.96760 0.99176 1.00135 1.01496 1.02122 1.02730 1.02883 1.03705 1.04964 1.06353 1.06680 1.07046 1.08048 1.09255 1.10204 1.10895 1.12311 1.13035 1.14325 1.16254 1.17922 1.23371 1.24274 1.25271 1.26073 1.26676 1.27829 1.29512 1.30024 1.30572 1.31784 1.33043 1.33820 1.34219 1.34481 1.35687 1.36134 1.37498 1.38534 1.39267 1.40764 1.41718 1.41909 1.42675 1.43500 1.45224 1.46027 1.48064 1.49528 1.50540 1.52081 1.53355 1.55370 1.55646 1.59147 1.60223 1.61755 1.62110 1.63745 1.64574 1.66734 1.67862 1.69234 1.71141 1.72572 1.72833 1.75554 1.76921 1.79166 1.83202 1.84469 1.85569 1.96706 1.99129 2.01426 2.02372 2.03453 2.04563 2.04844 2.10803 2.11044 2.18621 2.21141 2.22108 2.26136 2.26426 2.29135 2.29563 2.33550 2.36362 2.37453 2.39111 2.41139 2.44555 2.46373 2.57228 2.58759 2.59160 2.60969 2.63702 2.68566 2.68915 2.69843 2.71428 2.74838 2.76463 2.78844 2.80279 2.84079 2.87888 2.92578 3.07390 3.08440 3.08932 3.10968 3.11345 3.11455 3.12649 3.13131 3.14253 3.14942 3.15688 3.17225 3.17485 3.19636 3.22599 3.26900 3.29910 3.30417 3.31442 3.31856 3.32286 3.33235 3.36441 3.46622 3.61748 3.66815 3.67992 3.69529 3.70565 3.71562 3.74429 3.77674 3.79157 3.79801 3.80544 3.82070 3.83002 3.84060 3.88180 3.88871 3.89715 3.91160 3.91712 3.92354 3.92790 3.93720 3.94701 3.95175 3.96871 4.08143 4.23305 4.24781 4.38544 4.64453 4.65705 4.99361 4.99985 5.00903 5.01769 5.02990 5.04191 5.06339 5.10476 5.35326 5.38462 5.39524 5.40223 5.40453 5.44224 5.46936 5.57027 5.62136 5.63177 5.64938 5.66520 5.67907 5.68825 5.71139 5.80051 6.31151 6.33112 6.37171 6.41853 6.42943 6.45553 6.49323 6.62796 6.67359 14.54614 49.87529 49.88035 49.88155 49.89884 49.92118 49.93629 49.94628 49.96608 66.82136 66.84159 66.85068 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.949937 -0.408193 -0.403246 -0.429359 -0.916314 0.587741 0.595522 0.344680 0.414709 -0.754314 0.342184 -0.867442 0.466281 0.425153 0.431369 -0.762455 0.423204 -0.727672 0.311716 -0.632600 0.311932 0.309714 -0.682280 0.340581 0.331733 -0.705411 0.382047 0.320781 -0.00000 3.8651 4.7779 -2.0478 6.4777 -82.7514 -74.5661 -68.8395 2.8733 11.5010 1.9350 -7.3657 0.8196 6.5461 2.8733 11.5010 1.9350 59.5979 3.8297 21.4413 68.4604 5.4417 -41.4309 -16.6819 15.9256 -27.0262 30.8107 -2138.4238 -1431.8010 -465.5985 -16.9503 35.0000 59.1743 -26.5619 123.8455 31.0905 -407.4818 -386.4070 -271.3213 34.4724 10.9058 2.5248 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-052 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF112 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5557886 RMSD=9.992e-10 Dipole=0.6788736,2.2647258,-0.951416 Quadrupole=-3.46069,1.3701894,2.0905006,0.5549078,8.9475625,4.1584574 PG=C01 [X(B1F3H16O8)] 0 0.0712725507 -1.5604164633 0.1835456955 0 -0.1618876695 -0.8913923483 -1.0386818672 0 -0.8472445438 -2.6205619287 0.3003530416 0 1.39085406 -2.0420655409 0.2257762546 0 -0.130705892 -0.6456263248 1.3367519166 0 -1.0559460459 -0.1470028703 1.3383506247 0 0.6080811798 0.0441789545 1.5068335563 0 1.4120311171 3.7119344186 -0.2911540964 0 -0.8192033675 2.858216986 -0.1670156654 0 1.6689492987 1.1149617606 1.7828336927 0 1.5389464036 1.4891434049 2.6639235858 0 -2.3448951606 0.52848416 1.3000495435 0 -2.2073128993 1.336200593 0.7474540642 0 1.4654700021 1.8425897015 1.1475462788 0 -2.8870557034 -0.0917918025 0.7642865772 0 0.964757682 2.8641390694 -0.1760603022 0 1.2625278468 2.2865370797 -0.9241749557 0 -1.7987206785 2.7960999734 -0.1129198574 0 -2.0985958276 2.7481797154 -1.0290718966 0 -3.5168583242 -1.5628671514 -0.0947692192 0 -2.6833096768 -2.0594048473 -0.0687825489 0 -3.6577332776 -1.3675305069 -1.0299298173 0 3.590991008 -0.4396629855 -0.699713321 0 2.919312648 -1.0202009597 -0.3066797244 0 4.0891858375 -1.0117496303 -1.2972494706 0 1.662146114 1.051690445 -2.0578224528 0 2.4303541384 0.5988914032 -1.6475465312 0 0.9323853264 0.4350299199 -1.8891203373 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:.0713,-1.5604,.1835;-.1619,-.8914,-1.0387;-.8472,-2.6206,.3004;1.3909,-2.0421,.2258;-.1307,-.6456,1.3368;-1.0559,-.147,1.3384;.6081,.0442,1.5068;1.412,3.7119,-.2912;-.8192,2.8582,-.167;1.6689,1.115,1.7828;1.5389,1.4891,2.6639;-2.3449,.5285,1.3;-2.2073,1.3362,.7475;1.4655,1.8426,1.1475;-2.8871,-.0918,.7643;.9648,2.8641,-.1761;1.2625,2.2865,-.9242;-1.7987,2.7961,-.1129;-2.0986,2.7482,-1.0291;-3.5169,-1.5629,-.0948;-2.6833,-2.0594,-.0688;-3.6577,-1.3675,-1.0299;3.591,-.4397,-.6997;2.9193,-1.0202,-.3067;4.0892,-1.0117,-1.2972;1.6621,1.0517,-2.0578;2.4304,.5989,-1.6475;.9324,.435,-1.8891; 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/ CONF112 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 56 938.5887509458 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) -0.0288503584 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.412727 0.000000 1.407560 2.291889 0.000000 1.405370 2.309526 2.312856 0.000000 1.485773 2.388317 2.342631 2.345091 0.000000 2.145212 2.646458 2.690630 3.288756 1.051046 0.000000 2.148018 2.819183 3.267172 2.570264 1.024971 1.683426 0.000000 5.460829 4.922056 6.749423 5.777212 4.900862 4.861851 4.163115 0.000000 4.521080 3.905309 5.498749 5.389936 3.874566 3.369499 3.571795 2.392206 0.000000 3.502562 3.916423 4.741637 3.531089 2.556838 3.035651 1.532381 3.333422 3.609952 0.000000 4.195969 4.719012 5.307547 4.293708 3.017675 3.341794 2.072025 3.699918 3.930579 0.966039 0.000000 3.383482 3.500177 3.627512 4.660216 2.506495 1.455726 2.999563 5.175015 3.147645 4.085093 4.226966 0.000000 3.728315 3.512295 4.207809 4.963027 2.930394 1.968425 3.189423 4.452243 2.253805 4.018254 4.210784 0.988280 0.000000 3.801780 3.860381 5.097657 3.993216 2.962228 3.217518 2.024471 2.359484 2.824766 0.987135 1.558757 4.033486 3.729053 0.000000 3.353479 3.364015 3.281881 4.732238 2.869131 1.919781 3.575730 5.836475 3.721006 4.821916 5.069267 0.982712 1.581612 4.778410 0.000000 4.528170 4.014656 5.795884 4.941040 3.975814 3.929842 3.303260 0.965431 1.783994 2.718965 3.207150 4.311379 3.639987 1.745340 4.945528 0.000000 4.176743 3.484438 5.479984 4.480587 3.956068 4.051723 3.371390 1.566788 2.287731 2.977526 3.686013 4.588183 3.967024 2.128451 5.072119 0.990942 0.000000 4.750158 4.139306 5.515100 5.804821 4.090147 3.364484 3.998670 3.343568 0.982975 4.294746 4.534205 2.727063 1.743129 3.626692 3.208408 2.765037 3.207652 0.000000 4.974211 4.122792 5.670682 6.057834 4.581226 3.882511 4.590048 3.714545 1.546640 4.976807 5.334332 3.226843 2.271904 4.273210 3.450108 3.182014 3.394300 0.965171 0.000000 3.598909 3.549321 2.898565 4.941459 3.789012 3.180345 4.707744 7.221915 5.179628 6.130967 6.518153 2.773584 3.290721 6.161500 1.816230 6.299990 6.192605 4.685394 4.633521 0.000000 2.810762 2.943217 1.955069 4.084835 3.238840 2.878475 4.211993 7.080228 5.259995 5.696248 6.155268 2.947099 3.524621 5.823864 2.146396 6.128718 5.931993 4.935623 4.937298 0.970581 0.000000 3.926221 3.528133 3.352400 5.245954 4.308393 3.723941 5.159968 7.214518 5.163217 6.515209 6.986460 3.278295 3.545839 6.426001 2.332523 6.324835 6.129630 4.651092 4.401134 0.965675 1.533622 0.000000 3.797980 3.795136 5.045234 2.874861 4.247427 5.082655 3.741751 4.706437 5.532594 3.503447 4.386939 6.338068 6.234446 3.624760 6.650519 4.252813 3.592254 6.313753 6.530101 7.221431 6.510644 7.315325 0.000000 2.939981 3.169576 4.137221 1.914132 3.484794 4.389907 3.124664 4.966412 5.388704 3.238579 4.126343 5.717682 5.739871 3.524770 5.976858 4.350338 3.749767 6.071370 6.316799 6.462483 5.703150 6.625803 0.970902 0.000000 4.317107 4.260630 5.432215 3.265295 4.987935 5.845217 4.593033 5.522008 6.351878 4.457282 5.333768 7.107438 7.024214 4.583466 7.332407 5.103100 4.359802 7.111245 7.245525 7.720207 6.962285 7.759690 0.965676 1.532939 0.000000 3.791795 2.853299 5.034230 3.854834 4.197420 4.512082 3.851351 3.203213 3.604967 3.841183 4.743567 5.254087 4.787822 3.307354 5.474220 2.704136 1.723281 4.336267 4.252009 6.124669 5.702471 5.933828 2.790885 2.989934 3.275176 0.000000 3.685210 3.051455 4.990175 3.400669 4.124790 4.650401 3.684901 3.545112 4.225654 3.551559 4.491763 5.612155 5.271395 3.207855 5.879526 3.073205 2.176059 5.006783 5.051073 6.515647 5.975667 6.427525 1.823201 2.158348 2.338503 0.981579 0.000000 3.003209 1.918352 4.159028 3.289222 3.564300 3.835204 3.433721 3.677181 3.450441 3.806321 4.712672 4.573850 4.197778 3.389211 4.680410 2.972574 2.113810 4.023491 3.908605 5.196832 4.754901 5.005659 3.041046 2.927404 3.522623 0.970197 1.526145 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:-.5107,-1.4714,.114;-.3202,-.815,-1.1224;-1.7318,-2.1703,.0707;.5555,-2.3528,.3616;-.5784,-.4928,1.2299;-1.2782,.2786,1.0888;.3095,-.0735,1.5236;2.5365,3.0559,-.0824;.1581,2.9782,-.3263;1.6059,.6059,1.9775;1.4707,1.0388,2.8304;-2.2531,1.3335,.8521;-1.7752,2.0288,.3375;1.7525,1.3327,1.3258;-2.8784,.9006,.2298;1.8246,2.4047,-.0496;2.0291,1.7308,-.7467;-.7838,3.2396,-.4303;-.9372,3.253,-1.3831;-3.8136,-.3214,-.7351;-3.2029,-1.0599,-.5814;-3.7363,-.1305,-1.6785;3.2738,-1.5914,-.1823;2.3969,-1.9055,.0918;3.6437,-2.3188,-.6986;2.1734,.3864,-1.8152;2.678,-.2734,-1.2922;1.2653,.0476,-1.7722; 0.6035580 0.4881742 0.3501104 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= 1.75D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.555788628037 -936.555788628 1 9.335088877070e+02 -4.097401314788e+03 1.288764722291e+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 7.8057 158.84 0.0436 0.000 56 57 0.67363 56 58 0.12842 -936.268932670 2 Singlet-A 7.8511 157.92 0.0214 0.000 55 57 0.66161 55 59 0.16460 3 Singlet-A 7.9033 156.88 0.0541 0.000 53 58 0.22310 54 57 0.63159 4 Singlet-A 7.9355 156.24 0.0664 0.000 52 58 0.11895 53 57 0.62065 54 58 0.22767 5 Singlet-A 8.0389 154.23 0.0452 0.000 52 57 0.64301 53 58 0.13618 6 Singlet-A 8.1908 151.37 0.1417 0.000 51 57 0.65331 52 58 0.12418 7 Singlet-A 8.2180 150.87 0.0310 0.000 50 57 0.66381 50 58 0.10006 8 Singlet-A 8.5914 144.31 0.0031 0.000 53 57 0.11112 53 58 -0.14191 54 57 0.11711 54 58 -0.17411 56 57 -0.13507 56 58 0.58747 56 59 -0.12278 9 Singlet-A 8.6245 143.76 0.0038 0.000 52 57 0.12277 53 57 -0.16461 53 58 -0.19877 54 57 0.10511 54 58 0.33753 55 57 0.10188 55 58 0.50302 10 Singlet-A 8.6526 143.29 0.0091 0.000 53 57 -0.18066 53 58 0.37764 53 59 -0.15842 54 57 -0.14857 54 58 0.31880 54 59 -0.12152 56 58 0.32381 11 Singlet-A 8.7035 142.45 0.0208 0.000 52 57 -0.12778 52 58 -0.12431 53 58 0.35344 54 57 -0.11261 54 58 -0.27403 55 58 0.42909 55 59 -0.12656 12 Singlet-A 8.7437 141.80 0.0027 0.000 54 59 -0.11268 55 57 -0.16549 55 58 0.10341 55 59 0.50465 55 62 0.10564 56 59 -0.35248 13 Singlet-A 8.7670 141.42 0.0193 0.000 55 59 0.35703 56 59 0.55650 14 Singlet-A 8.8333 140.36 0.0070 0.000 51 57 -0.13745 51 58 -0.17409 52 58 0.53570 52 59 0.10010 54 58 -0.24178 54 59 -0.14381 56 59 0.13254 15 Singlet-A 8.8782 139.65 0.0074 0.000 49 57 -0.10997 51 58 -0.20067 52 58 0.11732 52 59 -0.12899 53 58 0.17642 54 59 0.57334 16 Singlet-A 8.9261 138.90 0.0058 0.000 50 58 -0.14643 52 59 0.12191 53 58 0.13685 53 59 0.58540 54 58 0.15249 17 Singlet-A 8.9581 138.41 0.0047 0.000 50 58 0.41765 50 59 0.10734 51 58 -0.38702 52 57 0.11602 52 59 -0.13029 53 59 0.12477 54 59 -0.12098 56 60 0.19234 18 Singlet-A 8.9837 138.01 0.0164 0.000 49 57 0.24601 50 57 -0.10570 50 58 0.30021 50 59 0.12850 51 58 0.39014 52 58 0.23724 53 59 0.18139 54 59 0.16046 19 Singlet-A 8.9992 137.77 0.0097 0.000 51 58 0.11612 52 59 0.20104 54 59 0.10299 56 60 0.61280 20 Singlet-A 9.0029 137.72 0.0078 0.000 50 58 0.25374 51 59 0.11523 52 58 -0.15227 52 59 0.53930 54 59 0.10437 56 60 -0.17688 PT4985.200S Fri May 5 11:20:22 2023 -24.65880 -24.65612 -24.65453 -19.16203 -19.13666 -19.13390 -19.13302 -19.13261 -19.12769 -19.12589 -19.12249 -6.87520 -1.21367 -1.17153 -1.16729 -1.06330 -1.03099 -1.02659 -1.02274 -1.01954 -1.01316 -1.00564 -1.00229 -0.59891 -0.58081 -0.55043 -0.54825 -0.54339 -0.54212 -0.53632 -0.53453 -0.53247 -0.52222 -0.51127 -0.50536 -0.44208 -0.43525 -0.43322 -0.43124 -0.41954 -0.41480 -0.40725 -0.40557 -0.40442 -0.39647 -0.38956 -0.38435 -0.37990 -0.36969 -0.33785 -0.33643 -0.33182 -0.32809 -0.32682 -0.32372 -0.32283 -0.00553 0.01645 0.02296 0.03193 0.05873 0.06423 0.07467 0.08264 0.09728 0.10304 0.11460 0.12517 0.13074 0.13605 0.13929 0.14509 0.14801 0.15559 0.16248 0.16374 0.16902 0.17098 0.17902 0.18902 0.19225 0.19623 0.19949 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1.64574 1.66734 1.67862 1.69234 1.71141 1.72572 1.72833 1.75554 1.76921 1.79166 1.83202 1.84469 1.85569 1.96706 1.99129 2.01426 2.02372 2.03453 2.04563 2.04844 2.10803 2.11044 2.18621 2.21141 2.22108 2.26136 2.26426 2.29135 2.29563 2.33550 2.36362 2.37453 2.39111 2.41139 2.44555 2.46373 2.57228 2.58759 2.59160 2.60969 2.63702 2.68566 2.68915 2.69843 2.71428 2.74838 2.76463 2.78844 2.80279 2.84079 2.87888 2.92578 3.07390 3.08440 3.08932 3.10968 3.11345 3.11455 3.12649 3.13131 3.14253 3.14942 3.15688 3.17225 3.17485 3.19636 3.22599 3.26900 3.29910 3.30417 3.31442 3.31856 3.32286 3.33235 3.36441 3.46622 3.61748 3.66815 3.67992 3.69529 3.70565 3.71562 3.74429 3.77674 3.79157 3.79801 3.80544 3.82070 3.83002 3.84060 3.88180 3.88871 3.89715 3.91160 3.91712 3.92354 3.92790 3.93720 3.94701 3.95175 3.96871 4.08143 4.23305 4.24781 4.38544 4.64453 4.65705 4.99361 4.99985 5.00903 5.01769 5.02990 5.04191 5.06339 5.10476 5.35326 5.38462 5.39524 5.40223 5.40453 5.44224 5.46936 5.57027 5.62136 5.63177 5.64938 5.66520 5.67907 5.68825 5.71139 5.80051 6.31151 6.33112 6.37171 6.41853 6.42943 6.45553 6.49323 6.62796 6.67359 14.54614 49.87529 49.88035 49.88155 49.89884 49.92118 49.93629 49.94628 49.96608 66.82136 66.84159 66.85068 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.949937 -0.408193 -0.403246 -0.429359 -0.916314 0.587741 0.595522 0.344680 0.414709 -0.754314 0.342184 -0.867442 0.466281 0.425153 0.431369 -0.762455 0.423204 -0.727672 0.311716 -0.632600 0.311932 0.309714 -0.682280 0.340581 0.331733 -0.705411 0.382047 0.320781 -0.00000 3.8651 4.7779 -2.0478 6.4777 -82.7514 -74.5661 -68.8395 2.8733 11.5010 1.9350 -7.3657 0.8196 6.5461 2.8733 11.5010 1.9350 59.5979 3.8297 21.4413 68.4604 5.4417 -41.4309 -16.6819 15.9256 -27.0262 30.8107 -2138.4238 -1431.8010 -465.5985 -16.9503 35.0000 59.1743 -26.5619 123.8455 31.0905 -407.4818 -386.4070 -271.3213 34.4724 10.9058 2.5248 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-052 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/ CONF112 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5557886 RMSD=9.992e-10 PG=C01 [X(B1F3H16O8)] 0 0.0712725507 -1.5604164633 0.1835456955 0 -0.1618876695 -0.8913923483 -1.0386818672 0 -0.8472445438 -2.6205619287 0.3003530416 0 1.39085406 -2.0420655409 0.2257762546 0 -0.130705892 -0.6456263248 1.3367519166 0 -1.0559460459 -0.1470028703 1.3383506247 0 0.6080811798 0.0441789545 1.5068335563 0 1.4120311171 3.7119344186 -0.2911540964 0 -0.8192033675 2.858216986 -0.1670156654 0 1.6689492987 1.1149617606 1.7828336927 0 1.5389464036 1.4891434049 2.6639235858 0 -2.3448951606 0.52848416 1.3000495435 0 -2.2073128993 1.336200593 0.7474540642 0 1.4654700021 1.8425897015 1.1475462788 0 -2.8870557034 -0.0917918025 0.7642865772 0 0.964757682 2.8641390694 -0.1760603022 0 1.2625278468 2.2865370797 -0.9241749557 0 -1.7987206785 2.7960999734 -0.1129198574 0 -2.0985958276 2.7481797154 -1.0290718966 0 -3.5168583242 -1.5628671514 -0.0947692192 0 -2.6833096768 -2.0594048473 -0.0687825489 0 -3.6577332776 -1.3675305069 -1.0299298173 0 3.590991008 -0.4396629855 -0.699713321 0 2.919312648 -1.0202009597 -0.3066797244 0 4.0891858375 -1.0117496303 -1.2972494706 0 1.662146114 1.051690445 -2.0578224528 0 2.4303541384 0.5988914032 -1.6475465312 0 0.9323853264 0.4350299199 -1.8891203373 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:.0713,-1.5604,.1835;-.1619,-.8914,-1.0387;-.8472,-2.6206,.3004;1.3909,-2.0421,.2258;-.1307,-.6456,1.3368;-1.0559,-.147,1.3384;.6081,.0442,1.5068;1.412,3.7119,-.2912;-.8192,2.8582,-.167;1.6689,1.115,1.7828;1.5389,1.4891,2.6639;-2.3449,.5285,1.3;-2.2073,1.3362,.7475;1.4655,1.8426,1.1475;-2.8871,-.0918,.7643;.9648,2.8641,-.1761;1.2625,2.2865,-.9242;-1.7987,2.7961,-.1129;-2.0986,2.7482,-1.0291;-3.5169,-1.5629,-.0948;-2.6833,-2.0594,-.0688;-3.6577,-1.3675,-1.0299;3.591,-.4397,-.6997;2.9193,-1.0202,-.3067;4.0892,-1.0117,-1.2972;1.6621,1.0517,-2.0578;2.4304,.5989,-1.6475;.9324,.435,-1.8891; 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/ CONF112 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 56 938.5887509458 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) -0.0288503584 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.412727 0.000000 1.407560 2.291889 0.000000 1.405370 2.309526 2.312856 0.000000 1.485773 2.388317 2.342631 2.345091 0.000000 2.145212 2.646458 2.690630 3.288756 1.051046 0.000000 2.148018 2.819183 3.267172 2.570264 1.024971 1.683426 0.000000 5.460829 4.922056 6.749423 5.777212 4.900862 4.861851 4.163115 0.000000 4.521080 3.905309 5.498749 5.389936 3.874566 3.369499 3.571795 2.392206 0.000000 3.502562 3.916423 4.741637 3.531089 2.556838 3.035651 1.532381 3.333422 3.609952 0.000000 4.195969 4.719012 5.307547 4.293708 3.017675 3.341794 2.072025 3.699918 3.930579 0.966039 0.000000 3.383482 3.500177 3.627512 4.660216 2.506495 1.455726 2.999563 5.175015 3.147645 4.085093 4.226966 0.000000 3.728315 3.512295 4.207809 4.963027 2.930394 1.968425 3.189423 4.452243 2.253805 4.018254 4.210784 0.988280 0.000000 3.801780 3.860381 5.097657 3.993216 2.962228 3.217518 2.024471 2.359484 2.824766 0.987135 1.558757 4.033486 3.729053 0.000000 3.353479 3.364015 3.281881 4.732238 2.869131 1.919781 3.575730 5.836475 3.721006 4.821916 5.069267 0.982712 1.581612 4.778410 0.000000 4.528170 4.014656 5.795884 4.941040 3.975814 3.929842 3.303260 0.965431 1.783994 2.718965 3.207150 4.311379 3.639987 1.745340 4.945528 0.000000 4.176743 3.484438 5.479984 4.480587 3.956068 4.051723 3.371390 1.566788 2.287731 2.977526 3.686013 4.588183 3.967024 2.128451 5.072119 0.990942 0.000000 4.750158 4.139306 5.515100 5.804821 4.090147 3.364484 3.998670 3.343568 0.982975 4.294746 4.534205 2.727063 1.743129 3.626692 3.208408 2.765037 3.207652 0.000000 4.974211 4.122792 5.670682 6.057834 4.581226 3.882511 4.590048 3.714545 1.546640 4.976807 5.334332 3.226843 2.271904 4.273210 3.450108 3.182014 3.394300 0.965171 0.000000 3.598909 3.549321 2.898565 4.941459 3.789012 3.180345 4.707744 7.221915 5.179628 6.130967 6.518153 2.773584 3.290721 6.161500 1.816230 6.299990 6.192605 4.685394 4.633521 0.000000 2.810762 2.943217 1.955069 4.084835 3.238840 2.878475 4.211993 7.080228 5.259995 5.696248 6.155268 2.947099 3.524621 5.823864 2.146396 6.128718 5.931993 4.935623 4.937298 0.970581 0.000000 3.926221 3.528133 3.352400 5.245954 4.308393 3.723941 5.159968 7.214518 5.163217 6.515209 6.986460 3.278295 3.545839 6.426001 2.332523 6.324835 6.129630 4.651092 4.401134 0.965675 1.533622 0.000000 3.797980 3.795136 5.045234 2.874861 4.247427 5.082655 3.741751 4.706437 5.532594 3.503447 4.386939 6.338068 6.234446 3.624760 6.650519 4.252813 3.592254 6.313753 6.530101 7.221431 6.510644 7.315325 0.000000 2.939981 3.169576 4.137221 1.914132 3.484794 4.389907 3.124664 4.966412 5.388704 3.238579 4.126343 5.717682 5.739871 3.524770 5.976858 4.350338 3.749767 6.071370 6.316799 6.462483 5.703150 6.625803 0.970902 0.000000 4.317107 4.260630 5.432215 3.265295 4.987935 5.845217 4.593033 5.522008 6.351878 4.457282 5.333768 7.107438 7.024214 4.583466 7.332407 5.103100 4.359802 7.111245 7.245525 7.720207 6.962285 7.759690 0.965676 1.532939 0.000000 3.791795 2.853299 5.034230 3.854834 4.197420 4.512082 3.851351 3.203213 3.604967 3.841183 4.743567 5.254087 4.787822 3.307354 5.474220 2.704136 1.723281 4.336267 4.252009 6.124669 5.702471 5.933828 2.790885 2.989934 3.275176 0.000000 3.685210 3.051455 4.990175 3.400669 4.124790 4.650401 3.684901 3.545112 4.225654 3.551559 4.491763 5.612155 5.271395 3.207855 5.879526 3.073205 2.176059 5.006783 5.051073 6.515647 5.975667 6.427525 1.823201 2.158348 2.338503 0.981579 0.000000 3.003209 1.918352 4.159028 3.289222 3.564300 3.835204 3.433721 3.677181 3.450441 3.806321 4.712672 4.573850 4.197778 3.389211 4.680410 2.972574 2.113810 4.023491 3.908605 5.196832 4.754901 5.005659 3.041046 2.927404 3.522623 0.970197 1.526145 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:-.5107,-1.4714,.114;-.3202,-.815,-1.1224;-1.7318,-2.1703,.0707;.5555,-2.3528,.3616;-.5784,-.4928,1.2299;-1.2782,.2786,1.0888;.3095,-.0735,1.5236;2.5365,3.0559,-.0824;.1581,2.9782,-.3263;1.6059,.6059,1.9775;1.4707,1.0388,2.8304;-2.2531,1.3335,.8521;-1.7752,2.0288,.3375;1.7525,1.3327,1.3258;-2.8784,.9006,.2298;1.8246,2.4047,-.0496;2.0291,1.7308,-.7467;-.7838,3.2396,-.4303;-.9372,3.253,-1.3831;-3.8136,-.3214,-.7351;-3.2029,-1.0599,-.5814;-3.7363,-.1305,-1.6785;3.2738,-1.5914,-.1823;2.3969,-1.9055,.0918;3.6437,-2.3188,-.6986;2.1734,.3864,-1.8152;2.678,-.2734,-1.2922;1.2653,.0476,-1.7722; 0.6035580 0.4881742 0.3501104 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= 4.01D-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= 677 677 677 677 677 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.561955860254 -936.599627501394 -0.037671641140 -936.599799445457 -0.000171944063 -936.599955963504 -0.000156518047 -936.599966209799 -0.000010246295 -936.599967108434 -0.000000898635 -936.599967143181 -0.000000034746 -936.599967154215 -0.000000011034 -936.599967154285 -0.000000000070 -936.599967154350 -0.000000000065 -936.599967154 10 9.333876135429e+02 -4.097694861103e+03 1.289135364244e+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. PT2386.700S Fri May 5 11:25:21 2023 -24.65674 -24.65409 -24.65238 -19.15988 -19.13628 -19.13358 -19.13265 -19.13233 -19.12731 -19.12574 -19.12223 -6.86465 -1.20970 -1.16828 -1.16410 -1.06099 -1.02993 -1.02540 -1.02149 -1.01839 -1.01197 -1.00438 -1.00116 -0.59536 -0.57851 -0.54927 -0.54618 -0.54102 -0.54057 -0.53503 -0.53334 -0.53138 -0.52052 -0.50847 -0.50264 -0.44123 -0.43408 -0.43249 -0.43050 -0.41923 -0.41443 -0.40674 -0.40477 -0.40430 -0.39630 -0.38928 -0.38410 -0.37920 -0.36912 -0.33782 -0.33641 -0.33188 -0.32832 -0.32691 -0.32397 -0.32292 -0.00604 0.01573 0.02212 0.03092 0.05713 0.06227 0.07322 0.08050 0.09460 0.10108 0.11294 0.12335 0.12833 0.13287 0.13686 0.14230 0.14623 0.15178 0.16048 0.16174 0.16718 0.16893 0.17666 0.18515 0.18774 0.19290 0.19679 0.19972 0.20794 0.21280 0.21999 0.22220 0.22627 0.23161 0.24797 0.24884 0.25199 0.25360 0.25928 0.26565 0.26827 0.26988 0.27685 0.28220 0.28524 0.28727 0.29137 0.29555 0.31020 0.31581 0.32103 0.32976 0.34092 0.34592 0.36217 0.36379 0.37268 0.38071 0.39020 0.40222 0.41241 0.41671 0.43319 0.43846 0.44631 0.45770 0.46472 0.47758 0.49057 0.49319 0.50431 0.51096 0.51369 0.51928 0.53015 0.53977 0.54325 0.54469 0.55833 0.56703 0.57066 0.58487 0.59319 0.59736 0.60730 0.61559 0.62813 0.63186 0.64072 0.65963 0.66293 0.66882 0.67318 0.68415 0.68644 0.70537 0.70685 0.71767 0.72438 0.73099 0.75364 0.75961 0.76161 0.78294 0.78993 0.79806 0.80730 0.81857 0.82580 0.83380 0.84932 0.85743 0.86251 0.87088 0.88696 0.89341 0.90491 0.90904 0.91748 0.92279 0.92979 0.94146 0.95045 0.95337 0.96194 0.97080 0.97854 0.98715 0.99133 1.00462 1.00860 1.01618 1.02351 1.02986 1.03520 1.04006 1.04623 1.04997 1.06186 1.07475 1.08015 1.08294 1.09772 1.10450 1.10897 1.11933 1.12947 1.13360 1.13978 1.15121 1.16090 1.16647 1.17780 1.18240 1.18657 1.19932 1.20644 1.21167 1.22667 1.23517 1.23880 1.24133 1.24902 1.26286 1.26627 1.27262 1.27556 1.28830 1.29504 1.30725 1.31799 1.33195 1.34328 1.35323 1.35811 1.36411 1.37109 1.38154 1.39312 1.40355 1.41144 1.41289 1.43223 1.43919 1.45189 1.46054 1.46492 1.46930 1.47850 1.48556 1.50164 1.50782 1.52514 1.54158 1.54972 1.56017 1.56407 1.57648 1.58982 1.59581 1.60001 1.61331 1.62168 1.62968 1.64878 1.65409 1.66530 1.68496 1.69343 1.71018 1.72536 1.73829 1.75462 1.76011 1.78564 1.78917 1.80909 1.83141 1.84084 1.85399 1.86711 1.89420 1.91227 1.94636 1.97780 2.00867 2.02957 2.06555 2.07104 2.09434 2.10640 2.14841 2.18175 2.19280 2.21055 2.23994 2.25672 2.25979 2.27941 2.29597 2.30950 2.32076 2.33929 2.40261 2.43376 2.51734 2.58388 2.64368 2.65764 2.69947 2.71076 2.73782 2.75283 2.76109 2.76627 2.78397 2.79443 2.80272 2.81910 2.82316 2.86102 2.87149 2.89164 2.90149 2.91417 2.96879 2.99018 3.05466 3.11284 3.12700 3.13439 3.14989 3.17508 3.18687 3.19480 3.21715 3.22968 3.25867 3.27462 3.28522 3.29135 3.31244 3.32003 3.33071 3.35740 3.36465 3.37128 3.38874 3.39195 3.40287 3.41661 3.42505 3.45518 3.45946 3.47114 3.47500 3.48043 3.50004 3.51664 3.53046 3.53259 3.53983 3.55239 3.56191 3.57746 3.60968 3.62535 3.62905 3.68212 3.69756 3.70874 3.76099 3.80212 3.83402 3.85831 3.87835 3.93267 3.94138 4.01663 4.02706 4.03706 4.05343 4.06548 4.09429 4.10414 4.12030 4.13726 4.15265 4.16867 4.18184 4.19389 4.20182 4.22937 4.25494 4.27746 4.28744 4.31303 4.32319 4.33417 4.37248 4.39040 4.41459 4.44152 4.60868 4.62979 4.63050 4.64486 4.65427 4.66153 4.67412 4.70167 4.71015 4.71957 4.72172 4.72836 4.74716 4.75471 4.76062 4.77618 4.79023 4.82146 4.83124 4.84574 4.85749 4.86474 4.88379 4.89044 4.92115 4.93342 4.95193 4.95920 4.98483 5.01143 5.01913 5.02527 5.03969 5.05825 5.06649 5.07544 5.10297 5.11997 5.13643 5.14542 5.15843 5.16938 5.17766 5.19506 5.20252 5.23458 5.24248 5.26436 5.27418 5.28477 5.28674 5.29816 5.31087 5.31701 5.31799 5.32648 5.33202 5.34643 5.35676 5.35812 5.37162 5.40063 5.41483 5.42559 5.43901 5.44357 5.44975 5.45881 5.46594 5.48409 5.49591 5.53141 5.55341 5.56384 5.57869 5.58639 5.59340 5.60124 5.60530 5.61325 5.63902 5.65626 5.66053 5.68634 5.69809 5.72250 5.72483 5.73334 5.74632 5.75912 5.77292 5.79303 5.81648 5.82673 5.84298 5.91484 5.92496 5.94596 5.95376 6.09898 6.44402 6.46741 6.49720 6.51575 6.56656 6.60560 6.63820 6.64317 6.64666 6.66083 6.66974 6.70800 6.72711 6.74592 6.76945 6.79816 6.85493 6.89177 6.91396 6.93400 6.94374 6.94519 6.96759 6.97643 6.98224 7.00231 7.00771 7.02158 7.02765 7.03818 7.05669 7.07226 7.08878 7.11603 7.14150 7.14380 7.17627 7.22395 7.35987 7.37030 7.39904 7.43994 7.46143 7.64922 8.05104 8.06963 14.35854 14.36043 14.37643 14.38115 14.38544 14.39371 14.39907 14.40477 14.41116 14.41547 14.42104 14.42544 14.42885 14.44524 14.45245 14.45406 14.45647 14.46781 14.47374 14.47798 14.47863 14.49307 14.50850 14.58710 14.66305 14.66976 14.67342 14.68063 14.68986 14.69597 14.71678 14.77290 14.93360 15.03398 15.04788 15.05003 15.06771 15.08069 15.08365 15.09347 16.00952 19.32996 19.35279 19.36424 19.36511 19.38454 19.39114 19.40491 19.43672 19.44660 19.46215 19.52721 19.57493 19.58211 19.62300 19.64894 50.00295 50.00948 50.01075 50.02980 50.04633 50.06643 50.08454 50.13596 66.98816 67.06538 67.06914 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 1.327670 -0.483973 -0.485418 -0.454409 -1.267688 0.739138 0.701559 0.303415 0.475709 -0.825471 0.311679 -1.002464 0.526596 0.495387 0.472021 -0.791214 0.494731 -0.777348 0.287610 -0.659742 0.356989 0.283313 -0.735047 0.417675 0.299746 -0.792119 0.421437 0.360216 -0.00000 3.7666 4.8675 -1.8220 6.4187 -81.0470 -74.0912 -68.3640 2.7220 11.0178 1.8619 -6.5462 0.4095 6.1367 2.7220 11.0178 1.8619 57.5257 5.7340 21.1251 66.2551 6.3060 -39.9818 -16.0082 15.9375 -25.6767 29.8796 -2098.6774 -1420.4538 -462.1511 -18.8352 31.0331 57.7544 -23.7661 119.9506 29.6738 -408.2913 -383.3791 -271.4319 32.9049 9.6803 1.9572 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-052 LAMSABHI 05-May-2023 0 Single Point 8h2O-BF3/ CONF112 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5999672 RMSD=2.523e-09 Dipole=0.6455443,2.2863226,-0.8562354 Quadrupole=-3.0045238,1.0898265,1.9146972,0.7158811,8.5010099,3.9610474 PG=C01 [X(B1F3H16O8)] 0 0.0712725507 -1.5604164633 0.1835456955 0 -0.1618876695 -0.8913923483 -1.0386818672 0 -0.8472445438 -2.6205619287 0.3003530416 0 1.39085406 -2.0420655409 0.2257762546 0 -0.130705892 -0.6456263248 1.3367519166 0 -1.0559460459 -0.1470028703 1.3383506247 0 0.6080811798 0.0441789545 1.5068335563 0 1.4120311171 3.7119344186 -0.2911540964 0 -0.8192033675 2.858216986 -0.1670156654 0 1.6689492987 1.1149617606 1.7828336927 0 1.5389464036 1.4891434049 2.6639235858 0 -2.3448951606 0.52848416 1.3000495435 0 -2.2073128993 1.336200593 0.7474540642 0 1.4654700021 1.8425897015 1.1475462788 0 -2.8870557034 -0.0917918025 0.7642865772 0 0.964757682 2.8641390694 -0.1760603022 0 1.2625278468 2.2865370797 -0.9241749557 0 -1.7987206785 2.7960999734 -0.1129198574 0 -2.0985958276 2.7481797154 -1.0290718966 0 -3.5168583242 -1.5628671514 -0.0947692192 0 -2.6833096768 -2.0594048473 -0.0687825489 0 -3.6577332776 -1.3675305069 -1.0299298173 0 3.590991008 -0.4396629855 -0.699713321 0 2.919312648 -1.0202009597 -0.3066797244 0 4.0891858375 -1.0117496303 -1.2972494706 0 1.662146114 1.051690445 -2.0578224528 0 2.4303541384 0.5988914032 -1.6475465312 0 0.9323853264 0.4350299199 -1.8891203373