Gaussian 16 GINC-CIBELES2-020 LAMSABHI Optimization 8h2O-BF3/ CONF74 gas 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 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:1.136,1.1927,.4138;1.8429,2.1139,1.1183;-.1139,1.6995,.0118;1.8382,.7736,-.7391;.945,-.0272,1.2722;.4723,.1438,2.1614;.5078,-.8775,.8451;1.2963,.1005,-2.1779;-1.294,1.3066,-1.6686;-.1761,-2.0433,.3745;-1.0941,-1.7993,.149;-.464,.3485,3.3498;-1.3373,.5535,2.9322;.2294,-2.4462,-.4269;-.5944,-.4106,3.9209;.9019,-.3588,-2.9454;1.3282,-.0018,-3.7272;-1.6892,.6079,-2.2026;-.9237,.188,-2.6276;-2.6254,.9285,1.9102;-2.691,.2677,1.1969;-2.3149,1.7271,1.4754;.9992,-2.9345,-1.8874;1.919,-3.1475,-1.7188;1.008,-2.1208,-2.4209;-2.6038,-.8936,-.2475;-2.3236,-.3574,-1.0378;-3.4146,-1.3464,-.488; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084048/Gau-28125.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084048/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF74/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 8h2O-BF3/ CONF74 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 4 5 5 6 7 8 9 10 10 11 12 12 13 14 16 16 16 18 18 20 20 21 23 23 26 26 2 3 4 5 8 6 7 12 10 16 18 11 14 26 13 15 20 23 17 19 25 19 27 21 22 26 24 25 27 28 1.3581 1.4074 1.4135 1.5038 1.6784 1.0215 1.0472 1.5267 1.4311 0.9775 0.9641 0.9763 0.9844 1.8046 0.9895 0.9589 1.6865 1.7218 0.9594 1.9321 1.8414 0.971 1.6405 0.9746 0.9609 1.8555 0.959 0.973 0.9952 0.9593 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 2 2 2 3 3 4 1 1 1 6 7 7 11 10 6 6 13 8 8 8 17 17 19 9 9 19 16 13 13 21 14 14 24 16 11 11 11 21 21 27 1 1 1 1 1 1 4 5 5 5 10 10 10 11 12 12 12 16 16 16 16 16 16 18 18 18 19 20 20 20 23 23 23 25 26 26 26 26 26 26 3 4 5 4 5 5 8 6 7 7 11 14 14 26 13 15 15 17 19 25 19 25 25 19 27 27 18 21 22 22 24 25 25 23 21 27 28 27 28 28 111.4785 111.4477 108.6739 108.3608 110.0205 106.7493 131.1257 114.8316 118.615 107.3178 108.7695 113.8453 107.5525 164.3221 103.9196 116.1556 107.1783 106.5942 96.8439 101.6985 116.6487 124.2354 106.1683 103.4529 101.0552 111.1739 159.9249 110.1318 102.2506 104.7242 110.0367 103.4113 105.8717 162.902 100.5064 102.0837 121.6876 107.1091 116.7994 107.0478 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 5 4 12 10 20 18 5 5 4 12 10 20 18 6 7 8 13 14 21 27 6 7 8 13 14 21 27 12 10 16 20 23 26 26 12 10 16 20 23 26 26 21 8 9 1 4 1 1 21 8 9 1 4 1 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 169.8675 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 185.0587 176.7906 167.5482 172.5019 172.5391 171.8256 178.0419 182.6243 186.6146 178.0268 181.9088 181.8486 179.0249 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 2 3 5 2 2 3 3 4 4 1 1 1 1 1 6 6 1 1 7 7 7 14 7 7 11 11 10 10 10 6 6 15 15 8 17 25 8 17 19 9 27 9 9 9 19 19 19 13 13 13 22 22 22 14 24 1 1 1 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 5 5 10 10 10 10 10 10 11 11 11 12 12 12 12 16 16 16 16 16 16 18 18 18 18 18 18 18 18 20 20 20 20 20 20 23 23 4 4 4 5 5 5 5 5 5 16 16 16 10 10 10 10 12 12 12 12 11 11 23 23 23 23 26 26 26 20 20 20 20 19 19 19 25 25 25 19 19 26 26 26 26 26 26 26 26 26 26 26 26 25 25 8 8 8 6 7 6 7 6 7 17 19 25 11 14 11 14 13 15 13 15 26 26 24 25 24 25 21 27 28 21 22 21 22 18 18 18 23 23 23 16 16 11 21 28 11 21 28 11 27 28 11 27 28 16 16 -156.7751 -33.7584 84.7043 57.7546 -173.4839 -64.5559 64.2056 178.0717 -53.1668 139.0685 18.2569 -88.8524 -62.9866 57.7872 67.7254 -171.5008 65.567 -179.3631 -64.6257 50.4442 15.4632 -108.2694 59.3677 -52.1076 177.3721 65.8968 -54.3617 55.8624 174.8418 46.5646 -62.2791 -75.083 176.0733 -1.5339 -113.995 102.7912 37.7494 157.3322 -63.013 21.9367 -85.7671 -82.7115 20.5604 147.4929 25.1298 128.4016 -104.6659 -4.0445 -109.3693 130.6135 102.8603 -2.4644 -122.4817 14.2015 -101.5191 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 560 372 950.2022466971 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= 1.59D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 27 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00217 0.00276 0.00306 0.00501 0.00589 0.00693 0.00763 0.00879 0.01053 0.01357 0.01428 0.01670 0.02083 0.02154 0.02260 0.02573 0.02715 0.03287 0.03455 0.03902 0.03963 0.04337 0.04603 0.04945 0.04995 0.05322 0.05411 0.05639 0.05809 0.05933 0.06412 0.06654 0.06804 0.07025 0.07279 0.07758 0.08062 0.08283 0.08632 0.09100 0.09436 0.09767 0.10006 0.10358 0.10858 0.11157 0.11743 0.11913 0.12378 0.13800 0.14530 0.16516 0.18236 0.18511 0.19257 0.20969 0.26880 0.29618 0.37296 0.39433 0.42577 0.43232 0.47302 0.48427 0.49027 0.50140 0.51225 0.51800 0.52539 0.52843 0.54682 0.55044 0.55600 0.55641 0.55714 0.55916 0.59817 -7.59990759e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 2.57315 2.70488 2.67523 2.84989 3.25859 1.90817 1.95858 2.98868 2.80068 1.84818 1.83372 1.84776 1.85584 3.44128 1.86848 1.81567 3.26376 3.32494 1.81871 3.70525 3.45671 1.83652 3.18699 1.84254 1.82789 3.58574 1.81671 1.84513 1.87826 1.81790 1.93950 1.97508 1.90918 1.88584 1.89996 1.85103 2.41448 2.01150 2.02270 1.88174 1.95647 2.02449 1.85637 2.87031 1.80187 2.18681 1.89508 1.86397 1.68302 1.83431 2.09092 2.20843 1.70332 1.81186 1.78466 2.04752 2.72681 2.02265 1.74732 1.81486 2.13252 1.88386 1.86648 2.81868 1.66501 1.73171 2.18615 1.82446 2.12018 1.87539 2.92889 3.21260 2.98039 2.77297 3.04154 2.87951 2.89028 3.13196 3.17855 3.31798 3.15478 3.27116 3.20199 3.10160 -2.61421 -0.45897 1.57589 0.96928 -3.09339 -1.15301 1.06750 3.10485 -0.95783 2.38749 0.23412 -1.47152 -1.12867 1.02094 1.13515 -2.99842 1.15803 -3.01025 -1.04613 1.06877 0.58234 -1.64731 1.47322 -0.68955 -2.68906 1.43134 -1.14042 0.70450 2.78375 1.04206 -0.82628 -1.27835 3.13649 -0.09140 -2.07337 1.76264 0.92210 3.10233 -0.80229 0.33117 -1.62181 -1.28606 0.38940 2.67706 0.62809 2.30355 -1.69198 -0.30274 -2.04665 2.12252 1.50112 -0.24280 -2.35681 -0.18755 -2.51139 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00002 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00003 0.00011 -0.00017 0.00005 -0.00015 0.00011 -0.00001 -0.00067 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00014 0.00002 0.00001 -0.00009 -0.00006 -0.00000 -0.00053 -0.00036 0.00000 -0.00007 0.00000 -0.00000 -0.00011 0.00000 0.00003 -0.00001 -0.00001 -0.00004 0.00004 0.00001 0.00004 -0.00009 0.00003 -0.00038 0.00015 -0.00006 -0.00011 0.00023 -0.00011 0.00012 -0.00008 0.00007 -0.00006 -0.00007 0.00001 0.00009 -0.00020 -0.00020 0.00002 0.00028 -0.00003 0.00004 -0.00001 0.00004 -0.00003 -0.00011 0.00006 -0.00024 -0.00011 0.00001 -0.00016 0.00010 -0.00009 0.00017 -0.00046 0.00009 0.00005 0.00023 0.00006 0.00018 0.00004 0.00000 0.00019 -0.00019 0.00021 0.00011 -0.00004 -0.00005 -0.00033 -0.00027 0.00007 0.00022 0.00024 0.00017 0.00016 0.00008 0.00025 0.00017 0.00023 0.00015 -0.00060 -0.00046 -0.00078 -0.00050 -0.00022 -0.00049 -0.00021 0.00003 0.00005 0.00001 0.00004 0.00037 0.00026 -0.00067 -0.00031 -0.00024 0.00012 0.00013 -0.00033 -0.00025 -0.00012 -0.00013 -0.00006 -0.00008 0.00055 0.00055 0.00040 0.00128 0.00109 0.00114 -0.00073 -0.00076 0.00020 0.00023 0.00006 0.00015 0.00018 0.00001 -0.00026 -0.00015 0.00009 -0.00028 -0.00017 0.00007 -0.00070 -0.00031 0.00004 -0.00006 0.00009 0.00005 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-2.61381 -0.45853 1.57626 0.96926 -3.09344 -1.15299 1.06749 3.10487 -0.95783 2.38688 0.23367 -1.47229 -1.12904 1.02077 1.13470 -2.99867 1.15744 -3.01100 -1.04668 1.06807 0.58284 -1.64693 1.47260 -0.68980 -2.68930 1.43148 -1.14047 0.70409 2.78334 1.04213 -0.82624 -1.27807 3.13674 -0.09045 -2.07242 1.76346 0.92347 3.10353 -0.80108 0.33044 -1.62248 -1.28620 0.38929 2.67683 0.62795 2.30344 -1.69220 -0.30278 -2.04657 2.12289 1.50104 -0.24275 -2.35647 -0.18844 -2.51190 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000006 0.001331 0.000314 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.708613e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 4 5 5 6 7 8 9 10 10 11 12 12 13 14 16 16 16 18 18 20 20 21 23 23 26 26 2 3 4 5 8 6 7 12 10 16 18 11 14 26 13 15 20 23 17 19 25 19 27 21 22 26 24 25 27 28 1.3617 1.4314 1.4157 1.5081 1.7244 1.0098 1.0364 1.5815 1.4821 0.978 0.9704 0.9778 0.9821 1.821 0.9888 0.9608 1.7271 1.7595 0.9624 1.9607 1.8292 0.9718 1.6865 0.975 0.9673 1.8975 0.9614 0.9764 0.9939 0.962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 2 2 2 3 3 4 1 1 1 6 7 7 11 10 6 6 13 8 8 8 17 17 19 9 9 19 16 13 13 21 14 14 24 16 11 11 11 21 21 27 1 1 1 1 1 1 4 5 5 5 10 10 10 11 12 12 12 16 16 16 16 16 16 18 18 18 19 20 20 20 23 23 23 25 26 26 26 26 26 26 3 4 5 4 5 5 8 6 7 7 11 14 14 26 13 15 15 17 19 25 19 25 25 19 27 27 18 21 22 22 24 25 25 23 21 27 28 27 28 28 111.1252 113.1636 109.388 108.0506 108.8598 106.0563 138.3394 115.2505 115.892 107.8158 112.0973 115.9949 106.3623 164.4568 103.2394 125.2951 108.5801 106.7977 96.4301 105.0982 119.8007 126.5338 97.593 103.8119 102.2533 117.3142 156.2346 115.8895 100.1139 103.9839 122.1845 107.9372 106.9413 161.4985 95.3979 99.2195 125.2572 104.5337 121.4773 107.4518 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 5 5 4 12 10 20 18 5 5 4 12 10 20 6 7 8 13 14 21 27 6 7 8 13 14 21 12 10 16 20 23 26 26 12 10 16 20 23 26 21 8 9 1 4 1 1 21 8 9 1 4 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 167.8129 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 184.0684 170.7636 158.8796 174.2672 164.9838 165.6009 179.448 182.1174 190.1064 180.7556 187.4239 183.4603 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2 3 5 2 2 3 3 4 4 1 1 1 1 1 6 6 1 1 7 7 7 14 7 7 11 11 10 10 10 6 6 15 15 8 17 25 8 17 19 9 27 9 9 9 19 19 19 13 13 13 22 22 22 14 1 1 1 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 5 5 10 10 10 10 10 10 11 11 11 12 12 12 12 16 16 16 16 16 16 18 18 18 18 18 18 18 18 20 20 20 20 20 20 23 4 4 4 5 5 5 5 5 5 16 16 16 10 10 10 10 12 12 12 12 11 11 23 23 23 23 26 26 26 20 20 20 20 19 19 19 25 25 25 19 19 26 26 26 26 26 26 26 26 26 26 26 26 25 8 8 8 6 7 6 7 6 7 17 19 25 11 14 11 14 13 15 13 15 26 26 24 25 24 25 21 27 28 21 22 21 22 18 18 18 23 23 23 16 16 11 21 28 11 21 28 11 27 28 11 27 28 16 -149.7831 -26.297 90.2918 55.5358 -177.2382 -66.0627 61.1633 177.8946 -54.8794 136.793 13.4141 -84.3121 -64.6682 58.4957 65.0393 -171.7968 66.3504 -172.4749 -59.9386 61.2361 33.3657 -94.3837 84.4095 -39.5086 -154.072 82.0099 -65.3412 40.3649 159.4969 59.7055 -47.3426 -73.2441 179.7077 -5.2367 -118.7953 100.9916 52.8323 177.7502 -45.9676 18.9747 -92.9226 -73.686 22.311 153.384 35.9868 131.9838 -96.9431 -17.3455 -117.2645 121.6114 86.0076 -13.9113 -135.0355 -10.7461 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0295902187 0 0 0 0 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 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3.201534 5.003124 4.684008 5.556554 2.660249 3.226008 2.849315 1.897494 3.085851 4.296296 5.213240 4.414431 0.000000 4.178835 5.416938 3.266511 4.387247 4.161577 4.448512 3.530001 4.037975 2.116711 3.029761 2.209997 4.989738 4.336291 3.258215 5.557907 3.939972 4.752197 1.686483 2.300625 3.185188 2.352648 3.122683 4.055382 5.011554 3.964246 0.993931 0.000000 5.431275 6.636954 4.587781 5.762337 5.073704 5.156210 4.327051 5.460817 3.669083 3.476061 2.502824 5.353780 4.623010 3.799602 5.693007 5.299136 6.134191 3.207877 3.766396 3.507060 2.536176 3.853939 4.721466 5.622090 4.911183 0.961993 1.576971 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:.7015,-1.5907,-.1656;1.6003,-2.602,-.3187;.7791,-.6626,-1.2525;-.6362,-2.0442,-.0708;.986,-.8587,1.1218;1.9258,-.5014,1.2156;.3302,-.0926,1.3613;-2.2181,-1.4821,-.4648;-.6588,.324,-2.006;-.513,1.0735,1.7157;-.4252,1.8012,1.0686;3.283,.3093,1.1709;3.1184,.988,.471;-1.4751,.8976,1.8054;3.6976,.7396,1.9232;-3.0232,-.9553,-.6403;-3.6429,-1.5367,-1.0922;-1.3811,.972,-2.0063;-2.133,.4815,-1.6341;2.4044,1.7341,-.9134;1.591,2.246,-.7491;2.0953,.9502,-1.3883;-3.1956,.5513,1.6807;-3.6944,.1662,2.4067;-3.3307,-.0259,.9048;-.2049,2.7811,-.4504;-.7385,2.2247,-1.0777;-.4828,3.6946,-.5672; 0.6317397 0.4725338 0.3885478 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= 1.44D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 -1.43151727e+00 1.21595021e+00 3.12118846e-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 0.002507783 -0.001312026 0.003373758 0.003238248 0.005949104 0.004877311 -0.009603340 0.000528961 -0.002720546 0.002397513 -0.004791069 -0.005852433 -0.000767200 -0.001512025 0.002267466 0.002487635 0.000127650 -0.003902717 0.001792029 0.004039367 0.000950582 0.002128953 0.002112511 0.001934209 0.002670945 0.003800629 0.003011090 -0.000391709 -0.001942021 0.000354905 -0.001995898 -0.000141785 -0.000540686 0.000886416 0.001128604 0.000799224 -0.001602151 -0.000325189 0.000460914 -0.000655685 -0.001226040 -0.000449237 -0.000424646 -0.001830054 0.002994739 -0.003910176 -0.002879604 0.000411551 0.001488433 0.001039023 -0.002804275 -0.002229044 -0.001157805 -0.000298476 0.002649927 -0.001067416 -0.002238948 -0.000178848 -0.000679504 0.002778496 -0.000542955 -0.001718353 -0.002587242 0.000813963 0.003412924 -0.002199305 -0.002866991 -0.001241234 0.001750603 0.003570399 -0.001734542 -0.000506478 0.000598721 0.002821827 -0.002611364 0.001502426 -0.000178771 0.003431349 -0.000653040 0.000319166 -0.001885310 -0.002911709 -0.001542326 -0.000799178 0.009603340 0.002528765 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.513076000141 -936.513076418182 -0.000000418041 -936.513076414793 0.000000003389 -936.513076426107 -0.000000011314 -936.513076426334 -0.000000000226 -936.513076426369 -0.000000000035 -936.513076426 6 9.336474107092e+02 -4.122202665870e+03 1.301495630604e+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) PT17493.400S Fri May 5 10:26:19 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 0.941373 -0.300033 -0.427342 -0.426820 -0.880296 0.518617 0.542584 0.306138 0.280507 -0.762094 0.369230 -0.669898 0.391302 0.447097 0.273021 -0.675035 0.309128 -0.581926 0.340954 -0.559705 0.361247 0.250329 -0.632127 0.265806 0.366223 -0.774055 0.422654 0.303124 -0.00000 -24.66008 -24.65766 -24.63788 -19.17196 -19.17058 -19.15343 -19.14839 -19.14413 -19.13845 -19.13611 -19.13072 -6.87378 -1.21105 -1.17054 -1.16208 -1.07342 -1.06088 -1.04639 -1.03915 -1.03493 -1.02551 -1.01913 -1.01603 -0.60732 -0.59301 -0.58451 -0.57194 -0.56414 -0.56190 -0.55586 -0.54844 -0.54124 -0.53011 -0.51496 -0.50129 -0.45828 -0.45003 -0.44412 -0.43636 -0.42658 -0.42080 -0.41184 -0.40847 -0.40426 -0.39864 -0.39228 -0.38181 -0.37714 -0.37043 -0.36218 -0.34990 -0.34524 -0.34304 -0.33778 -0.33394 -0.32587 -0.02140 0.00192 0.02007 0.02289 0.04577 0.04851 0.07148 0.07422 0.07897 0.08586 0.09901 0.11415 0.11685 0.12489 0.12672 0.13735 0.13814 0.14359 0.14981 0.15899 0.16509 0.17211 0.17349 0.18185 0.18416 0.19404 0.19981 0.20125 0.20943 0.21643 0.22103 0.22295 0.23053 0.23670 0.23987 0.24745 0.25086 0.26012 0.26092 0.26545 0.27131 0.27635 0.27903 0.28484 0.28813 0.29680 0.29702 0.30912 0.31462 0.31963 0.33110 0.33428 0.34892 0.36149 0.36660 0.37570 0.38063 0.39538 0.40633 0.41584 0.43447 0.44387 0.44944 0.46154 0.48414 0.49051 0.49909 0.50045 0.50251 0.51698 0.52361 0.53646 0.54341 0.55273 0.55382 0.56960 0.57739 0.58941 0.59739 0.60498 0.61876 0.62250 0.62924 0.64679 0.66707 0.68420 0.70870 0.77924 0.91213 0.93134 0.94329 0.94736 0.96761 0.97156 0.97586 0.98970 0.99334 1.00971 1.01330 1.01777 1.03382 1.03937 1.04261 1.05120 1.05734 1.05825 1.06986 1.07797 1.08722 1.09556 1.11239 1.13185 1.15893 1.17324 1.23063 1.24833 1.25792 1.25970 1.26529 1.28665 1.28834 1.29570 1.31041 1.32235 1.32795 1.33273 1.34550 1.35296 1.35596 1.36734 1.38604 1.39810 1.40758 1.41307 1.41682 1.42552 1.43770 1.45011 1.46835 1.47363 1.47838 1.48893 1.49894 1.52063 1.53454 1.54585 1.55897 1.56253 1.57698 1.58377 1.60311 1.61960 1.62533 1.64616 1.67991 1.69088 1.71690 1.72245 1.73935 1.75442 1.76905 1.80657 1.83549 1.84559 1.85390 1.98373 1.99248 2.00212 2.00839 2.01576 2.02657 2.05628 2.07988 2.11151 2.17422 2.20927 2.21362 2.23287 2.26435 2.27152 2.29116 2.31266 2.32832 2.34824 2.36136 2.37724 2.38985 2.44212 2.47571 2.48010 2.49499 2.51500 2.58474 2.59913 2.63502 2.65701 2.68227 2.69373 2.71647 2.74711 2.79124 2.80803 2.85256 2.89794 3.05308 3.06190 3.08882 3.10281 3.10846 3.11464 3.12211 3.12409 3.13463 3.14948 3.15439 3.16618 3.17220 3.22000 3.26634 3.26726 3.29201 3.29510 3.29987 3.31567 3.32090 3.34305 3.36351 3.45019 3.65231 3.67193 3.67562 3.69141 3.70695 3.72887 3.73522 3.76810 3.78324 3.80041 3.80190 3.81761 3.82925 3.83537 3.86242 3.87222 3.88515 3.89190 3.89483 3.91351 3.92182 3.93018 3.93386 3.95318 3.98693 4.08041 4.24321 4.25953 4.39708 4.64988 4.66795 4.95704 4.97386 4.98290 4.99557 5.00112 5.01548 5.04599 5.07850 5.32714 5.35154 5.36590 5.38540 5.40038 5.43586 5.45441 5.54507 5.62070 5.63957 5.64704 5.65041 5.65634 5.66405 5.72416 5.77976 6.31774 6.33885 6.36932 6.40313 6.42740 6.48065 6.50327 6.63864 6.67909 14.56148 49.84882 49.86100 49.88589 49.89011 49.91200 49.92177 49.93876 49.95101 66.83025 66.83563 66.84748 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 0.988282 -0.286946 -0.478743 -0.440743 -0.835761 0.508574 0.530311 0.312406 0.274536 -0.733415 0.363945 -0.674849 0.371693 0.421396 0.289013 -0.671943 0.311406 -0.580088 0.334869 -0.546232 0.352601 0.245544 -0.657888 0.280802 0.368253 -0.753285 0.395001 0.311262 -0.00000 -1.79146010e+00 9.68052253e-01 6.80393952e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5534 2.4605 1.7294 5.4570 -62.1654 -74.7836 -73.0286 12.3661 5.4011 1.9512 7.8271 -4.7911 -3.0361 12.3661 5.4011 1.9512 -65.4210 54.9987 21.2877 -30.5343 -25.5519 34.9769 -3.2397 -13.6168 -6.8263 7.0515 -1532.1196 -975.2895 -683.0337 168.3225 72.8067 6.7459 -15.8503 -36.6656 23.1509 -493.1865 -277.6191 -314.6904 61.7872 51.2688 37.9573 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.5130764 5.086E-9 1.193E-5 -1.6222076,-6.4580651,8.0802727,-1.7749665,-7.8624216,-2.9663022 C01 [X(B1F3H16O8)] -0.1894536 -1.7561949 -1.2203595 -0.000026088 0.000008200 0.000000810 0.000006461 0.000014095 0.000008414 0.000010660 -0.000003006 -0.000003368 0.000006048 -0.000017336 -0.000023635 -0.000001110 -0.000038160 0.000006106 -0.000012096 0.000021274 -0.000008083 0.000015437 0.000011951 -0.000009241 0.000008347 0.000005772 0.000028040 0.000006484 0.000009168 0.000009404 -0.000004747 -0.000001630 -0.000009152 -0.000007235 0.000003143 0.000000605 0.000016419 -0.000015124 0.000023599 -0.000000271 0.000002771 -0.000019976 -0.000001785 0.000007250 0.000014609 -0.000005030 0.000000540 0.000007593 -0.000016318 -0.000011798 -0.000013054 -0.000002613 0.000008152 -0.000002652 -0.000009848 0.000017449 -0.000010124 0.000007653 -0.000016251 -0.000000550 -0.000011955 0.000011396 0.000006467 0.000013201 -0.000012208 -0.000007757 0.000005380 -0.000000042 0.000000687 -0.000013242 -0.000006219 -0.000004381 0.000003194 -0.000000214 -0.000002504 0.000019575 0.000010584 -0.000002988 -0.000010759 -0.000016292 0.000022499 0.000010468 0.000002075 -0.000000417 -0.000006227 0.000004462 -0.000010950 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0764,1.2586,.4775;1.7144,2.2518,1.1563;-.2343,1.6688,.0744;1.7774,.8337,-.6767;.9563,.044,1.3633;.5017,.2016,2.2511;.5233,-.7916,.9292;1.4215,.1831,-2.2334;-1.1496,1.1473,-1.5065;-.1708,-1.9896,.4004;-1.1123,-1.8126,.2043;-.4926,.4231,3.4609;-1.3653,.5558,3.0154;.2117,-2.3845,-.4134;-.6138,-.1816,4.1977;1.0414,-.2841,-3.004;1.4689,.0772,-3.7869;-1.5735,.5232,-2.1167;-.8315,.156,-2.6256;-2.4944,.942,1.7669;-2.7082,.2196,1.1479;-1.9614,1.5523,1.2386;.7962,-2.8583,-2.0038;1.5546,-3.4378,-2.119;.9803,-2.0446,-2.5112;-2.6892,-1.0373,-.2736;-2.3787,-.5176,-1.0619;-3.4842,-1.5114,-.5355; Gaussian 16 GINC-CIBELES2-020 LAMSABHI Optimization 8h2O-BF3/ CONF74 gas 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:1.0764,1.2586,.4775;1.7144,2.2518,1.1563;-.2343,1.6688,.0744;1.7774,.8337,-.6767;.9563,.044,1.3633;.5017,.2016,2.2511;.5233,-.7916,.9292;1.4215,.1831,-2.2334;-1.1496,1.1473,-1.5065;-.1708,-1.9896,.4004;-1.1123,-1.8126,.2043;-.4926,.4231,3.4609;-1.3653,.5558,3.0154;.2117,-2.3845,-.4134;-.6138,-.1816,4.1977;1.0414,-.2841,-3.004;1.4689,.0772,-3.7869;-1.5735,.5232,-2.1167;-.8315,.156,-2.6256;-2.4944,.942,1.7669;-2.7082,.2196,1.1479;-1.9614,1.5523,1.2386;.7962,-2.8583,-2.0038;1.5546,-3.4378,-2.119;.9803,-2.0446,-2.5112;-2.6892,-1.0373,-.2736;-2.3787,-.5176,-1.0619;-3.4842,-1.5114,-.5355; Optimization 8h2O-BF3/ CONF74 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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/gas/CONF74/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 4 5 5 6 7 8 9 10 10 11 12 12 13 14 16 16 16 18 18 20 20 21 23 23 26 26 2 3 4 5 8 6 7 12 10 16 18 11 14 26 13 15 20 23 17 19 25 19 27 21 22 26 24 25 27 28 1.3617 1.4314 1.4157 1.5081 1.7244 1.0098 1.0364 1.5815 1.4821 0.978 0.9704 0.9778 0.9821 1.821 0.9888 0.9608 1.7271 1.7595 0.9624 1.9607 1.8292 0.9718 1.6865 0.975 0.9673 1.8975 0.9614 0.9764 0.9939 0.962 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 2 2 2 3 3 4 1 1 1 6 7 7 11 10 6 6 13 8 8 8 17 17 19 9 9 19 16 13 13 21 14 14 24 16 11 11 11 21 21 27 1 1 1 1 1 1 4 5 5 5 10 10 10 11 12 12 12 16 16 16 16 16 16 18 18 18 19 20 20 20 23 23 23 25 26 26 26 26 26 26 3 4 5 4 5 5 8 6 7 7 11 14 14 26 13 15 15 17 19 25 19 25 25 19 27 27 18 21 22 22 24 25 25 23 21 27 28 27 28 28 111.1252 113.1636 109.388 108.0506 108.8598 106.0563 138.3394 115.2505 115.892 107.8158 112.0973 115.9949 106.3623 164.4568 103.2394 125.2951 108.5801 106.7977 96.4301 105.0982 119.8007 126.5338 97.593 103.8119 102.2533 117.3142 156.2346 115.8895 100.1139 103.9839 122.1845 107.9372 106.9413 161.4985 95.3979 99.2195 125.2572 104.5337 121.4773 107.4518 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 5 4 12 10 20 18 5 5 4 12 10 20 18 6 7 8 13 14 21 27 6 7 8 13 14 21 27 12 10 16 20 23 26 26 12 10 16 20 23 26 26 21 8 9 1 4 1 1 21 8 9 1 4 1 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 167.8129 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 184.0684 170.7636 158.8796 174.2672 164.9838 165.6009 179.448 182.1174 190.1064 180.7556 187.4239 183.4603 177.7086 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 2 3 5 2 2 3 3 4 4 1 1 1 1 1 6 6 1 1 7 7 7 14 7 7 11 11 10 10 10 6 6 15 15 8 17 25 8 17 19 9 27 9 9 9 19 19 19 13 13 13 22 22 22 14 24 1 1 1 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 5 5 10 10 10 10 10 10 11 11 11 12 12 12 12 16 16 16 16 16 16 18 18 18 18 18 18 18 18 20 20 20 20 20 20 23 23 4 4 4 5 5 5 5 5 5 16 16 16 10 10 10 10 12 12 12 12 11 11 23 23 23 23 26 26 26 20 20 20 20 19 19 19 25 25 25 19 19 26 26 26 26 26 26 26 26 26 26 26 26 25 25 8 8 8 6 7 6 7 6 7 17 19 25 11 14 11 14 13 15 13 15 26 26 24 25 24 25 21 27 28 21 22 21 22 18 18 18 23 23 23 16 16 11 21 28 11 21 28 11 27 28 11 27 28 16 16 -149.7831 -26.297 90.2918 55.5358 -177.2382 -66.0627 61.1633 177.8946 -54.8794 136.793 13.4141 -84.3121 -64.6682 58.4957 65.0393 -171.7968 66.3504 -172.4749 -59.9386 61.2361 33.3657 -94.3837 84.4095 -39.5086 -154.072 82.0099 -65.3412 40.3649 159.4969 59.7055 -47.3426 -73.2441 179.7077 -5.2367 -118.7953 100.9916 52.8323 177.7502 -45.9676 18.9747 -92.9226 -73.686 22.311 153.384 35.9868 131.9838 -96.9431 -17.3455 -117.2645 121.6114 86.0076 -13.9113 -135.0355 -10.7461 -143.8923 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00029 0.00034 0.00060 0.00087 0.00096 0.00147 0.00202 0.00262 0.00308 0.00394 0.00455 0.00467 0.00571 0.00584 0.00651 0.00697 0.00808 0.00863 0.00927 0.01017 0.01059 0.01148 0.01263 0.01304 0.01346 0.01376 0.01525 0.01542 0.01613 0.01731 0.01783 0.01941 0.02106 0.02188 0.02244 0.02344 0.02739 0.02774 0.02957 0.03126 0.03251 0.03670 0.03920 0.04878 0.05251 0.05492 0.06049 0.06477 0.07035 0.07314 0.07447 0.08501 0.08769 0.09485 0.11401 0.12795 0.16484 0.18019 0.23545 0.27082 0.29215 0.31308 0.38466 0.41295 0.41516 0.43235 0.44786 0.46061 0.47727 0.47837 0.48689 0.49830 0.50316 0.51867 0.53958 0.54047 0.54248 0.54462 Angle between quadratic step and forces= 74.67 degrees. 1 2 0.00077700 0.00000074 0.00000171 0.00000028 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 2.57315 2.70488 2.67523 2.84989 3.25859 1.90817 1.95858 2.98868 2.80068 1.84818 1.83372 1.84776 1.85584 3.44128 1.86848 1.81567 3.26376 3.32494 1.81871 3.70525 3.45671 1.83652 3.18699 1.84254 1.82789 3.58574 1.81671 1.84513 1.87826 1.81790 1.93950 1.97508 1.90918 1.88584 1.89996 1.85103 2.41448 2.01150 2.02270 1.88174 1.95647 2.02449 1.85637 2.87031 1.80187 2.18681 1.89508 1.86397 1.68302 1.83431 2.09092 2.20843 1.70332 1.81186 1.78466 2.04752 2.72681 2.02265 1.74732 1.81486 2.13252 1.88386 1.86648 2.81868 1.66501 1.73171 2.18615 1.82446 2.12018 1.87539 2.92889 3.21260 2.98039 2.77297 3.04154 2.87951 2.89028 3.13196 3.17855 3.31798 3.15478 3.27116 3.20199 3.10160 -2.61421 -0.45897 1.57589 0.96928 -3.09339 -1.15301 1.06750 3.10485 -0.95783 2.38749 0.23412 -1.47152 -1.12867 1.02094 1.13515 -2.99842 1.15803 -3.01025 -1.04613 1.06877 0.58234 -1.64731 1.47322 -0.68955 -2.68906 1.43134 -1.14042 0.70450 2.78375 1.04206 -0.82628 -1.27835 3.13649 -0.09140 -2.07337 1.76264 0.92210 3.10233 -0.80229 0.33117 -1.62181 -1.28606 0.38940 2.67706 0.62809 2.30355 -1.69198 -0.30274 -2.04665 2.12252 1.50112 -0.24280 -2.35681 -0.18755 -2.51139 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00002 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00009 0.00010 0.00006 -0.00094 -0.00000 -0.00009 0.00005 0.00017 0.00008 0.00001 -0.00001 -0.00004 -0.00001 0.00004 0.00000 -0.00010 0.00048 0.00001 -0.00079 -0.00015 0.00006 0.00005 0.00004 0.00000 -0.00050 0.00001 0.00002 0.00005 0.00001 0.00001 0.00002 0.00004 0.00001 0.00004 -0.00012 -0.00087 0.00004 -0.00016 0.00018 0.00048 -0.00010 0.00020 -0.00035 -0.00053 0.00072 0.00002 -0.00003 0.00024 -0.00056 -0.00116 0.00055 0.00089 -0.00010 0.00017 -0.00097 0.00019 -0.00031 0.00007 0.00004 -0.00023 -0.00002 -0.00001 -0.00087 -0.00019 -0.00033 0.00096 -0.00074 0.00008 -0.00011 0.00023 -0.00004 0.00062 0.00029 -0.00015 0.00081 0.00058 -0.00016 -0.00001 -0.00028 -0.00019 -0.00046 0.00046 0.00013 0.00049 0.00052 0.00051 -0.00010 0.00004 -0.00017 -0.00002 -0.00014 0.00001 -0.00227 -0.00113 -0.00213 -0.00056 0.00004 -0.00046 0.00015 -0.00005 -0.00005 -0.00009 -0.00010 -0.00118 -0.00153 -0.00087 -0.00052 -0.00006 0.00029 0.00187 0.00103 0.00114 0.00013 0.00006 -0.00037 -0.00043 0.00354 0.00385 0.00314 0.00345 0.00325 0.00303 -0.00300 -0.00268 -0.00022 -0.00047 -0.00104 -0.00044 -0.00069 -0.00127 -0.00050 -0.00013 0.00088 -0.00026 0.00012 0.00112 -0.00229 -0.00197 0.00002 -0.00009 0.00010 0.00006 -0.00094 -0.00000 -0.00009 0.00005 0.00017 0.00008 0.00001 -0.00001 -0.00004 -0.00001 0.00004 0.00000 -0.00010 0.00048 0.00001 -0.00079 -0.00015 0.00006 0.00005 0.00004 0.00000 -0.00050 0.00001 0.00002 0.00005 0.00001 0.00001 0.00002 0.00004 0.00001 0.00004 -0.00012 -0.00087 0.00004 -0.00016 0.00018 0.00048 -0.00010 0.00020 -0.00035 -0.00053 0.00072 0.00002 -0.00003 0.00024 -0.00056 -0.00116 0.00055 0.00089 -0.00010 0.00017 -0.00097 0.00019 -0.00031 0.00007 0.00004 -0.00023 -0.00002 -0.00001 -0.00087 -0.00019 -0.00033 0.00096 -0.00074 0.00008 -0.00011 0.00023 -0.00004 0.00062 0.00029 -0.00015 0.00081 0.00058 -0.00017 -0.00001 -0.00028 -0.00019 -0.00046 0.00046 0.00013 0.00049 0.00052 0.00051 -0.00010 0.00004 -0.00017 -0.00002 -0.00013 0.00001 -0.00227 -0.00113 -0.00213 -0.00056 0.00004 -0.00046 0.00015 -0.00005 -0.00005 -0.00009 -0.00010 -0.00118 -0.00153 -0.00087 -0.00052 -0.00006 0.00029 0.00187 0.00103 0.00114 0.00013 0.00006 -0.00037 -0.00043 0.00354 0.00385 0.00314 0.00344 0.00325 0.00303 -0.00300 -0.00268 -0.00022 -0.00047 -0.00104 -0.00044 -0.00069 -0.00127 -0.00050 -0.00013 0.00088 -0.00026 0.00012 0.00112 -0.00229 -0.00197 2.57317 2.70479 2.67533 2.84996 3.25766 1.90816 1.95849 2.98873 2.80085 1.84826 1.83373 1.84776 1.85580 3.44126 1.86852 1.81567 3.26366 3.32542 1.81872 3.70446 3.45656 1.83657 3.18704 1.84258 1.82789 3.58524 1.81672 1.84515 1.87830 1.81792 1.93951 1.97509 1.90922 1.88585 1.90000 1.85092 2.41361 2.01154 2.02254 1.88192 1.95695 2.02439 1.85657 2.86996 1.80133 2.18753 1.89510 1.86394 1.68327 1.83374 2.08975 2.20899 1.70421 1.81176 1.78483 2.04655 2.72700 2.02235 1.74739 1.81490 2.13229 1.88384 1.86647 2.81781 1.66482 1.73138 2.18711 1.82372 2.12026 1.87528 2.92912 3.21256 2.98101 2.77326 3.04138 2.88032 2.89086 3.13179 3.17854 3.31770 3.15459 3.27071 3.20245 3.10173 -2.61372 -0.45845 1.57640 0.96918 -3.09335 -1.15318 1.06748 3.10471 -0.95781 2.38522 0.23299 -1.47366 -1.12924 1.02098 1.13469 -2.99827 1.15798 -3.01031 -1.04622 1.06867 0.58116 -1.64883 1.47236 -0.69007 -2.68913 1.43163 -1.13855 0.70553 2.78488 1.04219 -0.82622 -1.27872 3.13606 -0.08786 -2.06952 1.76578 0.92554 3.10558 -0.79926 0.32817 -1.62449 -1.28628 0.38893 2.67601 0.62765 2.30286 -1.69324 -0.30324 -2.04678 2.12340 1.50086 -0.24268 -2.35569 -0.18985 -2.51337 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000006 0.003344 0.000777 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.090371e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 950.5763077236 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) -0.0297595935 0.000000 1.361651 0.000000 1.431363 2.303861 0.000000 1.415670 2.318346 2.304055 0.000000 1.508099 2.343466 2.391388 2.336552 0.000000 2.143168 2.621529 2.726227 3.255587 1.009758 0.000000 2.171095 3.276081 2.712668 2.606469 1.036436 1.653545 0.000000 2.936856 3.981921 3.205536 1.724374 3.629340 4.577883 3.429167 0.000000 2.983895 4.063556 1.899695 3.058468 3.726568 4.211892 3.534195 2.840573 0.000000 3.480297 4.702608 3.673449 3.595395 2.516538 2.945915 1.482056 3.767341 3.799224 0.000000 3.781222 5.041381 3.592794 4.016199 3.011482 3.294057 2.059819 4.042983 3.418991 0.977795 0.000000 3.472813 3.677752 3.617564 4.737196 2.577347 1.581542 2.986096 6.012192 5.062671 3.910367 3.998395 0.000000 3.591193 3.977014 3.341740 4.856466 2.894982 2.048216 3.120000 5.954436 4.565484 3.839799 3.684486 0.988759 0.000000 3.848885 5.120262 4.106878 3.588591 3.099757 3.724378 2.106370 3.371763 3.939772 0.982068 1.568939 4.836124 4.784214 0.000000 4.332513 4.537787 4.535335 5.523422 3.248031 2.276050 3.513951 6.755324 5.881334 4.228992 4.342253 0.960811 1.583100 5.176459 0.000000 3.808160 4.918509 3.862375 2.684701 4.380401 5.304960 3.999509 0.978014 3.015278 3.995969 4.155492 6.681881 6.536852 3.436781 7.390119 0.000000 4.442427 5.405986 4.510431 3.215759 5.175753 6.116209 4.887831 1.557817 3.633430 4.949093 5.115068 7.516471 7.384634 4.361351 8.255782 0.962417 0.000000 3.780582 4.950825 2.811893 3.660438 4.328906 4.846322 3.924626 3.016561 0.970361 3.823223 3.325034 5.682196 5.136388 3.813531 6.425606 2.876951 3.499242 0.000000 3.805921 5.017609 3.152019 3.326235 4.372586 5.055778 3.920440 2.287030 1.528513 3.767793 3.458722 6.101725 5.680265 3.526508 6.835048 1.960735 2.578059 0.971843 0.000000 3.809668 4.449981 2.915607 4.922523 3.588353 3.123959 3.579575 5.649137 3.544774 3.982470 3.455319 2.673240 1.727106 4.810573 3.272270 6.063502 6.877478 4.013121 4.761997 0.000000 3.981498 4.867139 3.061490 4.881286 3.674965 3.394193 3.393028 5.337512 3.214890 3.446327 2.750784 3.209401 2.324683 4.212398 3.721358 5.617021 6.466844 3.469418 4.214860 0.975029 0.000000 3.145502 3.742680 2.086136 4.261924 3.286867 2.986035 3.429821 5.037323 2.891159 4.056348 3.621264 2.893271 2.122558 4.790640 3.684870 5.512657 6.260928 3.530962 4.261317 0.967277 1.530397 0.000000 4.815050 6.078027 5.086846 4.044153 4.448195 5.249156 3.598378 3.113449 4.480898 2.733148 3.100317 6.503180 6.443673 1.759482 6.900104 2.772514 3.499842 4.130721 3.481638 6.283961 5.629145 6.129589 0.000000 5.387682 6.566936 5.838583 4.513989 4.960568 5.783682 4.166212 3.625138 5.358282 3.379584 3.892474 7.087454 7.129970 2.412870 7.429993 3.315498 3.891624 5.047244 4.343423 7.118731 6.497681 6.966886 0.961363 0.000000 4.455710 5.696390 4.685151 3.505131 4.401677 5.287134 3.689911 2.287901 3.966674 3.131377 3.436148 6.627578 6.542748 2.259936 7.142909 1.829210 2.523539 3.642997 2.852773 6.268589 5.667490 5.971047 0.976402 1.557121 0.000000 4.473856 5.679269 3.670241 4.859436 4.139795 4.253260 3.439048 4.714714 2.943308 2.775477 1.821046 4.572062 3.886908 3.201534 5.003124 4.684008 5.556554 2.660249 3.226008 2.849315 1.897494 3.085851 4.296296 5.213240 4.414431 0.000000 4.178835 5.416938 3.266511 4.387247 4.161577 4.448512 3.530001 4.037975 2.116711 3.029761 2.209997 4.989738 4.336291 3.258215 5.557907 3.939972 4.752197 1.686483 2.300625 3.185188 2.352648 3.122683 4.055382 5.011554 3.964246 0.993931 0.000000 5.431275 6.636954 4.587781 5.762337 5.073704 5.156210 4.327051 5.460817 3.669083 3.476061 2.502824 5.353780 4.623010 3.799602 5.693007 5.299136 6.134191 3.207877 3.766396 3.507060 2.536176 3.853939 4.721466 5.622090 4.911183 0.961993 1.576971 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:.7015,-1.5907,-.1656;1.6003,-2.602,-.3187;.7791,-.6626,-1.2525;-.6362,-2.0442,-.0708;.986,-.8587,1.1218;1.9258,-.5014,1.2156;.3302,-.0926,1.3613;-2.2181,-1.4821,-.4648;-.6588,.324,-2.006;-.513,1.0735,1.7157;-.4252,1.8012,1.0686;3.283,.3093,1.1709;3.1184,.988,.471;-1.4751,.8976,1.8054;3.6976,.7396,1.9232;-3.0232,-.9553,-.6403;-3.6429,-1.5367,-1.0922;-1.3811,.972,-2.0063;-2.133,.4815,-1.6341;2.4044,1.7341,-.9134;1.591,2.246,-.7491;2.0953,.9502,-1.3883;-3.1956,.5513,1.6807;-3.6944,.1662,2.4067;-3.3307,-.0259,.9048;-.2049,2.7811,-.4504;-.7385,2.2247,-1.0777;-.4828,3.6946,-.5672; 0.6317397 0.4725338 0.3885478 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= 1.44D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.513076426347 -936.513076426 1 9.336474102216e+02 -4.122202636359e+03 1.301495601581e+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 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8723 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 870000000 NMat= 84 IRICut= 210 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 84 NMatS0= 84 NMatT0= 0 NMatD0= 84 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 83.29% of shell-pairs survive, threshold= 0.20 IRatSp=83. 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= 4.04D+01 1.03D+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= 2.39D+00 1.98D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 3.20D-02 1.93D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 1.09D-04 1.37D-03. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 1.65D-07 3.51D-05. 61 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 1.34D-10 8.35D-07. 6 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 1.00D-13 3.04D-08. 1 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 9.11D-17 1.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 488 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 91.499 0.979 83.287 1.300 0.338 78.093 103.120 0.416 99.571 1.261 0.786 94.196 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7257.600S Fri May 5 10:41:28 2023 -24.66008 -24.65766 -24.63788 -19.17196 -19.17058 -19.15343 -19.14839 -19.14413 -19.13845 -19.13611 -19.13072 -6.87378 -1.21105 -1.17054 -1.16208 -1.07342 -1.06088 -1.04639 -1.03915 -1.03493 -1.02551 -1.01913 -1.01603 -0.60732 -0.59300 -0.58451 -0.57194 -0.56414 -0.56190 -0.55586 -0.54844 -0.54124 -0.53011 -0.51496 -0.50129 -0.45828 -0.45003 -0.44412 -0.43636 -0.42658 -0.42080 -0.41184 -0.40847 -0.40426 -0.39864 -0.39228 -0.38181 -0.37714 -0.37043 -0.36218 -0.34990 -0.34524 -0.34304 -0.33778 -0.33394 -0.32587 -0.02140 0.00192 0.02007 0.02289 0.04577 0.04851 0.07148 0.07422 0.07897 0.08586 0.09901 0.11415 0.11685 0.12489 0.12672 0.13735 0.13814 0.14359 0.14981 0.15899 0.16509 0.17211 0.17349 0.18185 0.18416 0.19404 0.19981 0.20125 0.20943 0.21643 0.22103 0.22295 0.23053 0.23670 0.23987 0.24745 0.25086 0.26012 0.26092 0.26545 0.27131 0.27635 0.27903 0.28484 0.28813 0.29680 0.29702 0.30912 0.31462 0.31963 0.33110 0.33428 0.34892 0.36149 0.36660 0.37570 0.38063 0.39538 0.40633 0.41584 0.43447 0.44387 0.44944 0.46154 0.48414 0.49051 0.49909 0.50045 0.50251 0.51698 0.52361 0.53646 0.54341 0.55273 0.55382 0.56960 0.57739 0.58941 0.59739 0.60498 0.61876 0.62250 0.62924 0.64679 0.66707 0.68420 0.70870 0.77924 0.91213 0.93134 0.94329 0.94736 0.96761 0.97156 0.97586 0.98970 0.99334 1.00971 1.01330 1.01777 1.03382 1.03937 1.04261 1.05120 1.05734 1.05825 1.06986 1.07797 1.08722 1.09556 1.11239 1.13185 1.15893 1.17324 1.23063 1.24833 1.25792 1.25970 1.26529 1.28665 1.28834 1.29570 1.31041 1.32235 1.32795 1.33273 1.34550 1.35296 1.35596 1.36734 1.38604 1.39810 1.40758 1.41307 1.41682 1.42552 1.43770 1.45011 1.46835 1.47363 1.47838 1.48893 1.49894 1.52063 1.53454 1.54585 1.55897 1.56253 1.57698 1.58377 1.60311 1.61960 1.62533 1.64616 1.67991 1.69088 1.71690 1.72245 1.73935 1.75442 1.76905 1.80657 1.83549 1.84559 1.85390 1.98373 1.99248 2.00212 2.00839 2.01576 2.02657 2.05628 2.07988 2.11151 2.17422 2.20927 2.21362 2.23287 2.26435 2.27152 2.29116 2.31266 2.32832 2.34824 2.36136 2.37724 2.38985 2.44212 2.47571 2.48010 2.49499 2.51500 2.58474 2.59913 2.63502 2.65701 2.68227 2.69372 2.71647 2.74711 2.79124 2.80803 2.85256 2.89794 3.05308 3.06190 3.08882 3.10281 3.10846 3.11464 3.12211 3.12409 3.13463 3.14948 3.15439 3.16618 3.17220 3.22000 3.26634 3.26726 3.29201 3.29510 3.29987 3.31567 3.32090 3.34305 3.36351 3.45019 3.65231 3.67193 3.67562 3.69141 3.70695 3.72887 3.73522 3.76810 3.78324 3.80041 3.80190 3.81761 3.82925 3.83537 3.86242 3.87222 3.88515 3.89190 3.89483 3.91351 3.92182 3.93018 3.93386 3.95318 3.98693 4.08041 4.24321 4.25953 4.39708 4.64988 4.66795 4.95704 4.97386 4.98290 4.99557 5.00112 5.01548 5.04599 5.07850 5.32714 5.35154 5.36590 5.38540 5.40038 5.43586 5.45441 5.54507 5.62070 5.63957 5.64704 5.65041 5.65634 5.66405 5.72416 5.77976 6.31774 6.33885 6.36932 6.40313 6.42740 6.48065 6.50327 6.63864 6.67909 14.56148 49.84882 49.86100 49.88589 49.89011 49.91200 49.92177 49.93876 49.95101 66.83025 66.83563 66.84748 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 0.988283 -0.286946 -0.478743 -0.440743 -0.835761 0.508574 0.530311 0.312406 0.274536 -0.733415 0.363945 -0.674849 0.371693 0.421396 0.289013 -0.671943 0.311406 -0.580088 0.334869 -0.546232 0.352601 0.245544 -0.657887 0.280802 0.368253 -0.753285 0.395001 0.311262 -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 0.988283 -0.286946 -0.478743 -0.440743 0.203124 0.051926 -0.014143 -0.048131 0.029316 0.051912 -0.008833 -0.047022 0.00000 -1.79146065e+00 9.68052192e-01 6.80394503e-01 9.14993701e+01 9.78502212e-01 8.32867532e+01 1.29979447e+00 3.38480135e-01 7.80928581e+01 -4.1351 -0.0007 0.0004 0.0009 3.0978 4.3368 39.2718 46.2459 53.8269 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 39.2692 46.2431 53.8259 59.3101 66.6900 70.8427 76.2461 91.9345 102.7812 117.0974 156.4617 176.1682 181.4107 186.9555 196.8933 223.3615 235.9355 237.6364 243.8536 252.0966 283.2229 293.6374 303.4826 313.7049 330.4533 359.9281 373.3291 397.5296 400.1583 431.0408 442.9363 452.1371 495.7279 505.3384 515.1036 520.2551 582.4175 637.4056 653.3037 664.6328 685.0754 715.2828 736.3639 756.5559 804.3760 847.5065 897.8482 932.4187 979.7792 997.1994 1011.7422 1146.5947 1242.8274 1308.8200 1625.5239 1642.8029 1647.4977 1650.2740 1693.2979 1699.3007 1717.6669 1760.6404 2516.8243 2985.0450 3250.6726 3361.1427 3476.1084 3561.5108 3572.4505 3607.9594 3635.9969 3688.7153 3747.0415 3799.1103 3878.0925 3878.6699 3889.5953 3894.5310 6.5103 5.3054 7.1818 6.0138 7.0151 7.3828 4.7775 7.2071 7.8466 6.8810 6.9164 5.0684 5.0629 6.0614 4.8380 3.1553 1.3941 1.4056 7.4580 4.6881 4.4617 2.9480 4.4301 1.2345 1.4219 4.7164 1.1123 2.0003 1.6433 1.1352 1.1429 1.1497 6.9053 1.3113 4.2018 4.7320 1.0580 1.0579 1.0817 1.0695 1.0715 1.0873 10.0249 1.0596 1.0864 1.0642 1.0804 6.9269 3.8568 1.0624 1.2655 2.6735 1.1151 1.4577 1.0794 1.0743 1.0754 1.0723 1.0749 1.0735 1.0704 1.0656 1.0999 1.0673 1.0669 1.0644 1.0616 1.0611 1.0679 1.0605 1.0590 1.0489 1.0781 1.0695 1.0691 1.0666 1.0698 1.0676 0.0059 0.0067 0.0123 0.0125 0.0184 0.0218 0.0164 0.0359 0.0488 0.0556 0.0998 0.0927 0.0982 0.1248 0.1105 0.0927 0.0457 0.0468 0.2613 0.1755 0.2109 0.1498 0.2404 0.0716 0.0915 0.3600 0.0913 0.1862 0.1550 0.1243 0.1321 0.1385 0.9998 0.1973 0.6569 0.7546 0.2114 0.2532 0.2720 0.2783 0.2963 0.3277 3.2027 0.3573 0.4141 0.4504 0.5132 3.5482 2.1814 0.6225 0.7632 2.0708 1.0148 1.4712 1.6804 1.7083 1.7198 1.7206 1.8159 1.8263 1.8607 1.9462 4.1051 5.6032 6.6421 7.0850 7.5578 7.9302 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -936.5130764 2.393E-9 1.192E-5 0.216457 0.2391421 -936.2739343 -936.2729902 -936.3475201 -1.6222064,-6.4580653,8.0802717,-1.7749641,-7.8624226,-2.9663027 C01 [X(B1F3H16O8)] -0.1894532 -1.7561955 -1.2203597 1.9066897 0.126309 -0.0326159 0.1748633 1.9122589 0.0049018 -0.0158182 0.0359332 1.928262 -0.622242 -0.2545151 -0.1401153 -0.2840964 -0.8295692 -0.2267786 -0.1465658 -0.2211714 -0.6107524 -1.0557908 0.0841331 -0.1660426 0.1129503 -0.5459792 0.0337004 -0.1762476 0.0188924 -0.6629819 -0.6249373 0.0391828 0.2440391 0.04077 -0.5440913 -0.2270836 0.2495586 -0.2344353 -1.1308985 -0.7047678 -0.2061328 0.1023515 -0.2150032 -1.1715584 -0.0221214 0.1614854 -0.029361 -1.1652279 0.557625 -0.0572503 -0.4186927 -0.0626448 0.2310012 0.0979829 -0.3935497 0.0722568 1.0337174 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EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj 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:1.0764,1.2586,.4775;1.7144,2.2518,1.1563;-.2343,1.6688,.0744;1.7774,.8337,-.6767;.9563,.044,1.3633;.5017,.2016,2.2511;.5233,-.7916,.9292;1.4215,.1831,-2.2334;-1.1496,1.1473,-1.5065;-.1708,-1.9896,.4004;-1.1123,-1.8126,.2043;-.4926,.4231,3.4609;-1.3653,.5558,3.0154;.2117,-2.3845,-.4134;-.6138,-.1816,4.1977;1.0414,-.2841,-3.004;1.4689,.0772,-3.7869;-1.5735,.5232,-2.1167;-.8315,.156,-2.6256;-2.4944,.942,1.7669;-2.7082,.2196,1.1479;-1.9614,1.5523,1.2386;.7962,-2.8583,-2.0038;1.5546,-3.4378,-2.119;.9803,-2.0446,-2.5112;-2.6892,-1.0373,-.2736;-2.3787,-.5176,-1.0619;-3.4842,-1.5114,-.5355; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF7 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 8h2O-BF3/ CONF74 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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 56 950.5763077236 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) -0.0297595935 0.000000 1.361651 0.000000 1.431363 2.303861 0.000000 1.415670 2.318346 2.304055 0.000000 1.508099 2.343466 2.391388 2.336552 0.000000 2.143168 2.621529 2.726227 3.255587 1.009758 0.000000 2.171095 3.276081 2.712668 2.606469 1.036436 1.653545 0.000000 2.936856 3.981921 3.205536 1.724374 3.629340 4.577883 3.429167 0.000000 2.983895 4.063556 1.899695 3.058468 3.726568 4.211892 3.534195 2.840573 0.000000 3.480297 4.702608 3.673449 3.595395 2.516538 2.945915 1.482056 3.767341 3.799224 0.000000 3.781222 5.041381 3.592794 4.016199 3.011482 3.294057 2.059819 4.042983 3.418991 0.977795 0.000000 3.472813 3.677752 3.617564 4.737196 2.577347 1.581542 2.986096 6.012192 5.062671 3.910367 3.998395 0.000000 3.591193 3.977014 3.341740 4.856466 2.894982 2.048216 3.120000 5.954436 4.565484 3.839799 3.684486 0.988759 0.000000 3.848885 5.120262 4.106878 3.588591 3.099757 3.724378 2.106370 3.371763 3.939772 0.982068 1.568939 4.836124 4.784214 0.000000 4.332513 4.537787 4.535335 5.523422 3.248031 2.276050 3.513951 6.755324 5.881334 4.228992 4.342253 0.960811 1.583100 5.176459 0.000000 3.808160 4.918509 3.862375 2.684701 4.380401 5.304960 3.999509 0.978014 3.015278 3.995969 4.155492 6.681881 6.536852 3.436781 7.390119 0.000000 4.442427 5.405986 4.510431 3.215759 5.175753 6.116209 4.887831 1.557817 3.633430 4.949093 5.115068 7.516471 7.384634 4.361351 8.255782 0.962417 0.000000 3.780582 4.950825 2.811893 3.660438 4.328906 4.846322 3.924626 3.016561 0.970361 3.823223 3.325034 5.682196 5.136388 3.813531 6.425606 2.876951 3.499242 0.000000 3.805921 5.017609 3.152019 3.326235 4.372586 5.055778 3.920440 2.287030 1.528513 3.767793 3.458722 6.101725 5.680265 3.526508 6.835048 1.960735 2.578059 0.971843 0.000000 3.809668 4.449981 2.915607 4.922523 3.588353 3.123959 3.579575 5.649137 3.544774 3.982470 3.455319 2.673240 1.727106 4.810573 3.272270 6.063502 6.877478 4.013121 4.761997 0.000000 3.981498 4.867139 3.061490 4.881286 3.674965 3.394193 3.393028 5.337512 3.214890 3.446327 2.750784 3.209401 2.324683 4.212398 3.721358 5.617021 6.466844 3.469418 4.214860 0.975029 0.000000 3.145502 3.742680 2.086136 4.261924 3.286867 2.986035 3.429821 5.037323 2.891159 4.056348 3.621264 2.893271 2.122558 4.790640 3.684870 5.512657 6.260928 3.530962 4.261317 0.967277 1.530397 0.000000 4.815050 6.078027 5.086846 4.044153 4.448195 5.249156 3.598378 3.113449 4.480898 2.733148 3.100317 6.503180 6.443673 1.759482 6.900104 2.772514 3.499842 4.130721 3.481638 6.283961 5.629145 6.129589 0.000000 5.387682 6.566936 5.838583 4.513989 4.960568 5.783682 4.166212 3.625138 5.358282 3.379584 3.892474 7.087454 7.129970 2.412870 7.429993 3.315498 3.891624 5.047244 4.343423 7.118731 6.497681 6.966886 0.961363 0.000000 4.455710 5.696390 4.685151 3.505131 4.401677 5.287134 3.689911 2.287901 3.966674 3.131377 3.436148 6.627578 6.542748 2.259936 7.142909 1.829210 2.523539 3.642997 2.852773 6.268589 5.667490 5.971047 0.976402 1.557121 0.000000 4.473856 5.679269 3.670241 4.859436 4.139795 4.253260 3.439048 4.714714 2.943308 2.775477 1.821046 4.572062 3.886908 3.201534 5.003124 4.684008 5.556554 2.660249 3.226008 2.849315 1.897494 3.085851 4.296296 5.213240 4.414431 0.000000 4.178835 5.416938 3.266511 4.387247 4.161577 4.448512 3.530001 4.037975 2.116711 3.029761 2.209997 4.989738 4.336291 3.258215 5.557907 3.939972 4.752197 1.686483 2.300625 3.185188 2.352648 3.122683 4.055382 5.011554 3.964246 0.993931 0.000000 5.431275 6.636954 4.587781 5.762337 5.073704 5.156210 4.327051 5.460817 3.669083 3.476061 2.502824 5.353780 4.623010 3.799602 5.693007 5.299136 6.134191 3.207877 3.766396 3.507060 2.536176 3.853939 4.721466 5.622090 4.911183 0.961993 1.576971 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:.7015,-1.5907,-.1656;1.6003,-2.602,-.3187;.7791,-.6626,-1.2525;-.6362,-2.0442,-.0708;.986,-.8587,1.1218;1.9258,-.5014,1.2156;.3302,-.0926,1.3613;-2.2181,-1.4821,-.4648;-.6588,.324,-2.006;-.513,1.0735,1.7157;-.4252,1.8012,1.0686;3.283,.3093,1.1709;3.1184,.988,.471;-1.4751,.8976,1.8054;3.6976,.7396,1.9232;-3.0232,-.9553,-.6403;-3.6429,-1.5367,-1.0922;-1.3811,.972,-2.0063;-2.133,.4815,-1.6341;2.4044,1.7341,-.9134;1.591,2.246,-.7491;2.0953,.9502,-1.3883;-3.1956,.5513,1.6807;-3.6944,.1662,2.4067;-3.3307,-.0259,.9048;-.2049,2.7811,-.4504;-.7385,2.2247,-1.0777;-.4828,3.6946,-.5672; 0.6317397 0.4725338 0.3885478 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= 1.44D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.513076426357 -936.513076426 1 9.336474096871e+02 -4.122202635146e+03 1.301495600902e+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. PT74.300S Fri May 5 10:41:37 2023 -24.66008 -24.65766 -24.63788 -19.17196 -19.17058 -19.15343 -19.14839 -19.14413 -19.13845 -19.13611 -19.13072 -6.87378 -1.21105 -1.17054 -1.16208 -1.07342 -1.06088 -1.04639 -1.03915 -1.03493 -1.02551 -1.01913 -1.01603 -0.60732 -0.59301 -0.58451 -0.57194 -0.56414 -0.56190 -0.55586 -0.54844 -0.54124 -0.53011 -0.51496 -0.50129 -0.45828 -0.45003 -0.44412 -0.43636 -0.42658 -0.42080 -0.41184 -0.40847 -0.40426 -0.39864 -0.39228 -0.38181 -0.37714 -0.37043 -0.36218 -0.34990 -0.34524 -0.34304 -0.33778 -0.33394 -0.32587 -0.02140 0.00192 0.02007 0.02289 0.04577 0.04851 0.07148 0.07422 0.07897 0.08586 0.09901 0.11415 0.11685 0.12489 0.12672 0.13735 0.13814 0.14359 0.14981 0.15899 0.16509 0.17211 0.17349 0.18185 0.18416 0.19404 0.19981 0.20125 0.20943 0.21643 0.22103 0.22295 0.23053 0.23670 0.23987 0.24745 0.25086 0.26012 0.26092 0.26545 0.27131 0.27635 0.27903 0.28484 0.28813 0.29680 0.29702 0.30912 0.31462 0.31963 0.33110 0.33428 0.34892 0.36149 0.36660 0.37570 0.38063 0.39538 0.40633 0.41584 0.43447 0.44387 0.44944 0.46154 0.48414 0.49051 0.49909 0.50045 0.50251 0.51698 0.52361 0.53646 0.54341 0.55273 0.55382 0.56960 0.57739 0.58941 0.59739 0.60498 0.61876 0.62250 0.62924 0.64679 0.66707 0.68420 0.70870 0.77924 0.91213 0.93134 0.94329 0.94736 0.96761 0.97156 0.97586 0.98970 0.99334 1.00971 1.01330 1.01777 1.03382 1.03937 1.04261 1.05120 1.05734 1.05825 1.06986 1.07797 1.08722 1.09556 1.11239 1.13185 1.15893 1.17324 1.23063 1.24833 1.25792 1.25970 1.26529 1.28665 1.28834 1.29570 1.31041 1.32235 1.32795 1.33273 1.34550 1.35296 1.35596 1.36734 1.38604 1.39810 1.40758 1.41307 1.41682 1.42552 1.43770 1.45011 1.46835 1.47363 1.47838 1.48893 1.49894 1.52063 1.53454 1.54585 1.55897 1.56253 1.57698 1.58377 1.60311 1.61960 1.62533 1.64616 1.67991 1.69088 1.71690 1.72245 1.73935 1.75442 1.76905 1.80657 1.83549 1.84559 1.85390 1.98373 1.99248 2.00212 2.00839 2.01576 2.02657 2.05628 2.07988 2.11151 2.17422 2.20927 2.21362 2.23287 2.26435 2.27152 2.29116 2.31266 2.32832 2.34824 2.36136 2.37724 2.38985 2.44212 2.47571 2.48010 2.49499 2.51500 2.58474 2.59913 2.63502 2.65701 2.68227 2.69373 2.71647 2.74711 2.79124 2.80803 2.85256 2.89794 3.05308 3.06190 3.08882 3.10281 3.10846 3.11464 3.12211 3.12409 3.13463 3.14948 3.15439 3.16618 3.17220 3.22000 3.26634 3.26726 3.29201 3.29510 3.29987 3.31567 3.32090 3.34305 3.36351 3.45019 3.65231 3.67193 3.67562 3.69141 3.70695 3.72887 3.73522 3.76810 3.78324 3.80041 3.80190 3.81761 3.82925 3.83537 3.86242 3.87222 3.88515 3.89190 3.89483 3.91351 3.92182 3.93018 3.93386 3.95318 3.98693 4.08041 4.24321 4.25953 4.39708 4.64988 4.66795 4.95704 4.97386 4.98290 4.99557 5.00112 5.01548 5.04599 5.07850 5.32714 5.35154 5.36590 5.38540 5.40038 5.43586 5.45441 5.54507 5.62070 5.63957 5.64704 5.65041 5.65634 5.66405 5.72416 5.77976 6.31774 6.33885 6.36932 6.40313 6.42740 6.48065 6.50327 6.63864 6.67909 14.56148 49.84882 49.86100 49.88589 49.89011 49.91200 49.92177 49.93876 49.95101 66.83025 66.83563 66.84748 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 0.988282 -0.286946 -0.478743 -0.440743 -0.835761 0.508574 0.530311 0.312406 0.274536 -0.733415 0.363945 -0.674849 0.371693 0.421396 0.289013 -0.671943 0.311406 -0.580088 0.334869 -0.546232 0.352601 0.245544 -0.657888 0.280802 0.368253 -0.753285 0.395001 0.311262 -0.00000 -4.5534 2.4605 1.7294 5.4570 -62.1654 -74.7836 -73.0286 12.3661 5.4011 1.9512 7.8271 -4.7911 -3.0361 12.3661 5.4011 1.9512 -65.4210 54.9988 21.2877 -30.5343 -25.5519 34.9769 -3.2397 -13.6168 -6.8262 7.0515 -1532.1196 -975.2895 -683.0337 168.3224 72.8067 6.7458 -15.8503 -36.6656 23.1509 -493.1865 -277.6191 -314.6904 61.7872 51.2688 37.9573 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-020 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF74 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5130764 RMSD=2.553e-09 Dipole=-0.1894539,-1.7561949,-1.2203596 Quadrupole=-1.6222094,-6.4580642,8.0802736,-1.7749661,-7.8624204,-2.9662995 PG=C01 [X(B1F3H16O8)] 0 1.0764330139 1.2586294233 0.4775169606 0 1.7143926889 2.2517625234 1.1563307734 0 -0.2343059821 1.6688375982 0.0744126316 0 1.7774392728 0.8337263115 -0.6766795378 0 0.9562549971 0.0439964848 1.3632859536 0 0.5016703694 0.2015685611 2.2510559214 0 0.5232625539 -0.7916455364 0.9292126082 0 1.4215427247 0.183057783 -2.2334179247 0 -1.149559446 1.1473367434 -1.5064697479 0 -0.1708478777 -1.9895710888 0.400369812 0 -1.1123032808 -1.8125997236 0.2043453055 0 -0.4925966915 0.4230597827 3.4608700949 0 -1.3652738015 0.5558300938 3.0153913129 0 0.2116800355 -2.3845095156 -0.4133578347 0 -0.6138323311 -0.1815966407 4.1976538494 0 1.0414073787 -0.2841071374 -3.0039799965 0 1.4688729468 0.0771922113 -3.7869122677 0 -1.573503148 0.5232159351 -2.1166703181 0 -0.831451256 0.1560016384 -2.6255820561 0 -2.4944086917 0.9419583041 1.7668501045 0 -2.7081860849 0.2195788862 1.1478600447 0 -1.9614298703 1.5523314775 1.2386432163 0 0.7962070448 -2.8582924665 -2.00384024 0 1.5545591258 -3.4378306631 -2.1189756205 0 0.980297052 -2.0446356885 -2.5112197739 0 -2.6892176051 -1.0372637874 -0.2735722887 0 -2.3786958867 -0.5176041149 -1.0618792917 0 -3.484222612 -1.5113779269 -0.5355134735 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 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:1.0764,1.2586,.4775;1.7144,2.2518,1.1563;-.2343,1.6688,.0744;1.7774,.8337,-.6767;.9563,.044,1.3633;.5017,.2016,2.2511;.5233,-.7916,.9292;1.4215,.1831,-2.2334;-1.1496,1.1473,-1.5065;-.1708,-1.9896,.4004;-1.1123,-1.8126,.2043;-.4926,.4231,3.4609;-1.3653,.5558,3.0154;.2117,-2.3845,-.4134;-.6138,-.1816,4.1977;1.0414,-.2841,-3.004;1.4689,.0772,-3.7869;-1.5735,.5232,-2.1167;-.8315,.156,-2.6256;-2.4944,.942,1.7669;-2.7082,.2196,1.1479;-1.9614,1.5523,1.2386;.7962,-2.8583,-2.0038;1.5546,-3.4378,-2.119;.9803,-2.0446,-2.5112;-2.6892,-1.0373,-.2736;-2.3787,-.5176,-1.0619;-3.4842,-1.5114,-.5355; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF7 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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/ CONF74 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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 56 950.5763077236 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) -0.0297595935 0.000000 1.361651 0.000000 1.431363 2.303861 0.000000 1.415670 2.318346 2.304055 0.000000 1.508099 2.343466 2.391388 2.336552 0.000000 2.143168 2.621529 2.726227 3.255587 1.009758 0.000000 2.171095 3.276081 2.712668 2.606469 1.036436 1.653545 0.000000 2.936856 3.981921 3.205536 1.724374 3.629340 4.577883 3.429167 0.000000 2.983895 4.063556 1.899695 3.058468 3.726568 4.211892 3.534195 2.840573 0.000000 3.480297 4.702608 3.673449 3.595395 2.516538 2.945915 1.482056 3.767341 3.799224 0.000000 3.781222 5.041381 3.592794 4.016199 3.011482 3.294057 2.059819 4.042983 3.418991 0.977795 0.000000 3.472813 3.677752 3.617564 4.737196 2.577347 1.581542 2.986096 6.012192 5.062671 3.910367 3.998395 0.000000 3.591193 3.977014 3.341740 4.856466 2.894982 2.048216 3.120000 5.954436 4.565484 3.839799 3.684486 0.988759 0.000000 3.848885 5.120262 4.106878 3.588591 3.099757 3.724378 2.106370 3.371763 3.939772 0.982068 1.568939 4.836124 4.784214 0.000000 4.332513 4.537787 4.535335 5.523422 3.248031 2.276050 3.513951 6.755324 5.881334 4.228992 4.342253 0.960811 1.583100 5.176459 0.000000 3.808160 4.918509 3.862375 2.684701 4.380401 5.304960 3.999509 0.978014 3.015278 3.995969 4.155492 6.681881 6.536852 3.436781 7.390119 0.000000 4.442427 5.405986 4.510431 3.215759 5.175753 6.116209 4.887831 1.557817 3.633430 4.949093 5.115068 7.516471 7.384634 4.361351 8.255782 0.962417 0.000000 3.780582 4.950825 2.811893 3.660438 4.328906 4.846322 3.924626 3.016561 0.970361 3.823223 3.325034 5.682196 5.136388 3.813531 6.425606 2.876951 3.499242 0.000000 3.805921 5.017609 3.152019 3.326235 4.372586 5.055778 3.920440 2.287030 1.528513 3.767793 3.458722 6.101725 5.680265 3.526508 6.835048 1.960735 2.578059 0.971843 0.000000 3.809668 4.449981 2.915607 4.922523 3.588353 3.123959 3.579575 5.649137 3.544774 3.982470 3.455319 2.673240 1.727106 4.810573 3.272270 6.063502 6.877478 4.013121 4.761997 0.000000 3.981498 4.867139 3.061490 4.881286 3.674965 3.394193 3.393028 5.337512 3.214890 3.446327 2.750784 3.209401 2.324683 4.212398 3.721358 5.617021 6.466844 3.469418 4.214860 0.975029 0.000000 3.145502 3.742680 2.086136 4.261924 3.286867 2.986035 3.429821 5.037323 2.891159 4.056348 3.621264 2.893271 2.122558 4.790640 3.684870 5.512657 6.260928 3.530962 4.261317 0.967277 1.530397 0.000000 4.815050 6.078027 5.086846 4.044153 4.448195 5.249156 3.598378 3.113449 4.480898 2.733148 3.100317 6.503180 6.443673 1.759482 6.900104 2.772514 3.499842 4.130721 3.481638 6.283961 5.629145 6.129589 0.000000 5.387682 6.566936 5.838583 4.513989 4.960568 5.783682 4.166212 3.625138 5.358282 3.379584 3.892474 7.087454 7.129970 2.412870 7.429993 3.315498 3.891624 5.047244 4.343423 7.118731 6.497681 6.966886 0.961363 0.000000 4.455710 5.696390 4.685151 3.505131 4.401677 5.287134 3.689911 2.287901 3.966674 3.131377 3.436148 6.627578 6.542748 2.259936 7.142909 1.829210 2.523539 3.642997 2.852773 6.268589 5.667490 5.971047 0.976402 1.557121 0.000000 4.473856 5.679269 3.670241 4.859436 4.139795 4.253260 3.439048 4.714714 2.943308 2.775477 1.821046 4.572062 3.886908 3.201534 5.003124 4.684008 5.556554 2.660249 3.226008 2.849315 1.897494 3.085851 4.296296 5.213240 4.414431 0.000000 4.178835 5.416938 3.266511 4.387247 4.161577 4.448512 3.530001 4.037975 2.116711 3.029761 2.209997 4.989738 4.336291 3.258215 5.557907 3.939972 4.752197 1.686483 2.300625 3.185188 2.352648 3.122683 4.055382 5.011554 3.964246 0.993931 0.000000 5.431275 6.636954 4.587781 5.762337 5.073704 5.156210 4.327051 5.460817 3.669083 3.476061 2.502824 5.353780 4.623010 3.799602 5.693007 5.299136 6.134191 3.207877 3.766396 3.507060 2.536176 3.853939 4.721466 5.622090 4.911183 0.961993 1.576971 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:.7015,-1.5907,-.1656;1.6003,-2.602,-.3187;.7791,-.6626,-1.2525;-.6362,-2.0442,-.0708;.986,-.8587,1.1218;1.9258,-.5014,1.2156;.3302,-.0926,1.3613;-2.2181,-1.4821,-.4648;-.6588,.324,-2.006;-.513,1.0735,1.7157;-.4252,1.8012,1.0686;3.283,.3093,1.1709;3.1184,.988,.471;-1.4751,.8976,1.8054;3.6976,.7396,1.9232;-3.0232,-.9553,-.6403;-3.6429,-1.5367,-1.0922;-1.3811,.972,-2.0063;-2.133,.4815,-1.6341;2.4044,1.7341,-.9134;1.591,2.246,-.7491;2.0953,.9502,-1.3883;-3.1956,.5513,1.6807;-3.6944,.1662,2.4067;-3.3307,-.0259,.9048;-.2049,2.7811,-.4504;-.7385,2.2247,-1.0777;-.4828,3.6946,-.5672; 0.6317397 0.4725338 0.3885478 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= 1.44D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.513076426356 -936.513076426 1 9.336474096871e+02 -4.122202635146e+03 1.301495600902e+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 7.6042 163.05 0.0169 0.000 56 57 0.64164 56 58 -0.27474 -936.233628143 2 Singlet-A 7.6719 161.61 0.0501 0.000 54 57 0.13512 55 57 0.67458 3 Singlet-A 7.7574 159.83 0.0093 0.000 52 57 -0.26100 54 57 0.61849 4 Singlet-A 7.9148 156.65 0.0444 0.000 52 57 0.58960 52 60 0.11064 53 57 -0.11844 54 57 0.27116 54 58 -0.10516 55 57 -0.13948 5 Singlet-A 8.0429 154.15 0.0079 0.000 51 57 0.32519 51 58 -0.10136 51 59 -0.10373 52 57 0.12750 53 57 0.48741 53 58 -0.26418 6 Singlet-A 8.1162 152.76 0.0495 0.000 50 57 -0.13988 51 57 0.50039 51 58 -0.17600 53 57 -0.23344 53 58 0.16511 53 59 -0.11517 56 57 0.11142 56 58 0.21011 7 Singlet-A 8.1860 151.46 0.0132 0.000 50 57 0.15630 51 57 -0.13283 53 57 0.20158 56 57 0.26014 56 58 0.56881 8 Singlet-A 8.2018 151.17 0.0952 0.000 50 57 0.61939 50 58 0.17347 51 57 0.16531 56 58 -0.10636 9 Singlet-A 8.4249 147.16 0.0155 0.000 55 58 0.67374 55 59 0.11399 10 Singlet-A 8.5014 145.84 0.0133 0.000 53 57 0.34222 53 58 0.40300 53 59 -0.18070 54 58 -0.26594 56 58 -0.11297 56 59 -0.21998 11 Singlet-A 8.5381 145.21 0.0111 0.000 51 57 -0.11473 52 57 0.10589 52 58 0.11627 53 58 0.17760 54 58 0.60106 54 59 0.10452 55 58 -0.10760 56 59 -0.12352 12 Singlet-A 8.6840 142.77 0.0125 0.000 53 58 0.26612 53 59 -0.11038 56 59 0.57978 56 60 -0.23388 13 Singlet-A 8.7291 142.04 0.0136 0.000 49 57 0.28872 51 57 -0.17417 51 58 -0.32366 51 59 -0.15286 52 57 -0.12135 52 58 0.33656 52 59 0.14205 52 60 0.13899 53 58 -0.10492 54 60 -0.10334 14 Singlet-A 8.7702 141.37 0.0132 0.000 51 57 0.19807 51 58 0.42793 51 59 0.15037 52 57 -0.12533 52 58 0.30734 52 59 0.10392 52 60 0.17037 54 59 -0.17815 55 59 0.14799 15 Singlet-A 8.8068 140.78 0.0150 0.000 49 57 0.59578 51 58 0.11864 52 58 -0.18590 54 60 0.11902 55 60 -0.14616 16 Singlet-A 8.8633 139.89 0.0080 0.000 52 58 0.44142 52 60 -0.28021 54 59 0.13550 54 60 0.22713 55 59 -0.16567 55 60 -0.24730 17 Singlet-A 8.9119 139.12 0.0007 0.000 56 59 0.23354 56 60 0.59796 56 61 -0.19180 56 62 -0.11278 18 Singlet-A 8.9415 138.66 0.0033 0.000 48 57 0.38496 52 59 -0.11993 55 59 0.52110 19 Singlet-A 8.9469 138.58 0.0026 0.000 48 57 0.53239 49 57 0.11044 52 59 0.11625 54 60 -0.13045 55 59 -0.32983 20 Singlet-A 9.0180 137.49 0.0040 0.000 47 57 -0.21175 52 60 -0.16161 54 59 0.22062 54 60 0.14679 55 60 0.55423 PT5337S Fri May 5 10:52:45 2023 -24.66008 -24.65766 -24.63788 -19.17196 -19.17058 -19.15343 -19.14839 -19.14413 -19.13845 -19.13611 -19.13072 -6.87378 -1.21105 -1.17054 -1.16208 -1.07342 -1.06088 -1.04639 -1.03915 -1.03493 -1.02551 -1.01913 -1.01603 -0.60732 -0.59301 -0.58451 -0.57194 -0.56414 -0.56190 -0.55586 -0.54844 -0.54124 -0.53011 -0.51496 -0.50129 -0.45828 -0.45003 -0.44412 -0.43636 -0.42658 -0.42080 -0.41184 -0.40847 -0.40426 -0.39864 -0.39228 -0.38181 -0.37714 -0.37043 -0.36218 -0.34990 -0.34524 -0.34304 -0.33778 -0.33394 -0.32587 -0.02140 0.00192 0.02007 0.02289 0.04577 0.04851 0.07148 0.07422 0.07897 0.08586 0.09901 0.11415 0.11685 0.12489 0.12672 0.13735 0.13814 0.14359 0.14981 0.15899 0.16509 0.17211 0.17349 0.18185 0.18416 0.19404 0.19981 0.20125 0.20943 0.21643 0.22103 0.22295 0.23053 0.23670 0.23987 0.24745 0.25086 0.26012 0.26092 0.26545 0.27131 0.27635 0.27903 0.28484 0.28813 0.29680 0.29702 0.30912 0.31462 0.31963 0.33110 0.33428 0.34892 0.36149 0.36660 0.37570 0.38063 0.39538 0.40633 0.41584 0.43447 0.44387 0.44944 0.46154 0.48414 0.49051 0.49909 0.50045 0.50251 0.51698 0.52361 0.53646 0.54341 0.55273 0.55382 0.56960 0.57739 0.58941 0.59739 0.60498 0.61876 0.62250 0.62924 0.64679 0.66707 0.68420 0.70870 0.77924 0.91213 0.93134 0.94329 0.94736 0.96761 0.97156 0.97586 0.98970 0.99334 1.00971 1.01330 1.01777 1.03382 1.03937 1.04261 1.05120 1.05734 1.05825 1.06986 1.07797 1.08722 1.09556 1.11239 1.13185 1.15893 1.17324 1.23063 1.24833 1.25792 1.25970 1.26529 1.28665 1.28834 1.29570 1.31041 1.32235 1.32795 1.33273 1.34550 1.35296 1.35596 1.36734 1.38604 1.39810 1.40758 1.41307 1.41682 1.42552 1.43770 1.45011 1.46835 1.47363 1.47838 1.48893 1.49894 1.52063 1.53454 1.54585 1.55897 1.56253 1.57698 1.58377 1.60311 1.61960 1.62533 1.64616 1.67991 1.69088 1.71690 1.72245 1.73935 1.75442 1.76905 1.80657 1.83549 1.84559 1.85390 1.98373 1.99248 2.00212 2.00839 2.01576 2.02657 2.05628 2.07988 2.11151 2.17422 2.20927 2.21362 2.23287 2.26435 2.27152 2.29116 2.31266 2.32832 2.34824 2.36136 2.37724 2.38985 2.44212 2.47571 2.48010 2.49499 2.51500 2.58474 2.59913 2.63502 2.65701 2.68227 2.69373 2.71647 2.74711 2.79124 2.80803 2.85256 2.89794 3.05308 3.06190 3.08882 3.10281 3.10846 3.11464 3.12211 3.12409 3.13463 3.14948 3.15439 3.16618 3.17220 3.22000 3.26634 3.26726 3.29201 3.29510 3.29987 3.31567 3.32090 3.34305 3.36351 3.45019 3.65231 3.67193 3.67562 3.69141 3.70695 3.72887 3.73522 3.76810 3.78324 3.80041 3.80190 3.81761 3.82925 3.83537 3.86242 3.87222 3.88515 3.89190 3.89483 3.91351 3.92182 3.93018 3.93386 3.95318 3.98693 4.08041 4.24321 4.25953 4.39708 4.64988 4.66795 4.95704 4.97386 4.98290 4.99557 5.00112 5.01548 5.04599 5.07850 5.32714 5.35154 5.36590 5.38540 5.40038 5.43586 5.45441 5.54507 5.62070 5.63957 5.64704 5.65041 5.65634 5.66405 5.72416 5.77976 6.31774 6.33885 6.36932 6.40313 6.42740 6.48065 6.50327 6.63864 6.67909 14.56148 49.84882 49.86100 49.88589 49.89011 49.91200 49.92177 49.93876 49.95101 66.83025 66.83563 66.84748 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 0.988282 -0.286946 -0.478743 -0.440743 -0.835761 0.508574 0.530311 0.312406 0.274536 -0.733415 0.363945 -0.674849 0.371693 0.421396 0.289013 -0.671943 0.311406 -0.580088 0.334869 -0.546232 0.352601 0.245544 -0.657888 0.280802 0.368253 -0.753285 0.395001 0.311262 -0.00000 -4.5534 2.4605 1.7294 5.4570 -62.1654 -74.7836 -73.0286 12.3661 5.4011 1.9512 7.8271 -4.7911 -3.0361 12.3661 5.4011 1.9512 -65.4210 54.9988 21.2877 -30.5343 -25.5519 34.9769 -3.2397 -13.6168 -6.8262 7.0515 -1532.1196 -975.2895 -683.0337 168.3224 72.8067 6.7458 -15.8503 -36.6656 23.1509 -493.1865 -277.6191 -314.6904 61.7872 51.2688 37.9573 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-020 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/CONF74 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5130764 RMSD=2.553e-09 PG=C01 [X(B1F3H16O8)] 0 1.0764330139 1.2586294233 0.4775169606 0 1.7143926889 2.2517625234 1.1563307734 0 -0.2343059821 1.6688375982 0.0744126316 0 1.7774392728 0.8337263115 -0.6766795378 0 0.9562549971 0.0439964848 1.3632859536 0 0.5016703694 0.2015685611 2.2510559214 0 0.5232625539 -0.7916455364 0.9292126082 0 1.4215427247 0.183057783 -2.2334179247 0 -1.149559446 1.1473367434 -1.5064697479 0 -0.1708478777 -1.9895710888 0.400369812 0 -1.1123032808 -1.8125997236 0.2043453055 0 -0.4925966915 0.4230597827 3.4608700949 0 -1.3652738015 0.5558300938 3.0153913129 0 0.2116800355 -2.3845095156 -0.4133578347 0 -0.6138323311 -0.1815966407 4.1976538494 0 1.0414073787 -0.2841071374 -3.0039799965 0 1.4688729468 0.0771922113 -3.7869122677 0 -1.573503148 0.5232159351 -2.1166703181 0 -0.831451256 0.1560016384 -2.6255820561 0 -2.4944086917 0.9419583041 1.7668501045 0 -2.7081860849 0.2195788862 1.1478600447 0 -1.9614298703 1.5523314775 1.2386432163 0 0.7962070448 -2.8582924665 -2.00384024 0 1.5545591258 -3.4378306631 -2.1189756205 0 0.980297052 -2.0446356885 -2.5112197739 0 -2.6892176051 -1.0372637874 -0.2735722887 0 -2.3786958867 -0.5176041149 -1.0618792917 0 -3.484222612 -1.5113779269 -0.5355134735 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 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:1.0764,1.2586,.4775;1.7144,2.2518,1.1563;-.2343,1.6688,.0744;1.7774,.8337,-.6767;.9563,.044,1.3633;.5017,.2016,2.2511;.5233,-.7916,.9292;1.4215,.1831,-2.2334;-1.1496,1.1473,-1.5065;-.1708,-1.9896,.4004;-1.1123,-1.8126,.2043;-.4926,.4231,3.4609;-1.3653,.5558,3.0154;.2117,-2.3845,-.4134;-.6138,-.1816,4.1977;1.0414,-.2841,-3.004;1.4689,.0772,-3.7869;-1.5735,.5232,-2.1167;-.8315,.156,-2.6256;-2.4944,.942,1.7669;-2.7082,.2196,1.1479;-1.9614,1.5523,1.2386;.7962,-2.8583,-2.0038;1.5546,-3.4378,-2.119;.9803,-2.0446,-2.5112;-2.6892,-1.0373,-.2736;-2.3787,-.5176,-1.0619;-3.4842,-1.5114,-.5355; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF7 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 8h2O-BF3/ CONF74 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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 56 950.5763077236 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) -0.0297595935 0.000000 1.361651 0.000000 1.431363 2.303861 0.000000 1.415670 2.318346 2.304055 0.000000 1.508099 2.343466 2.391388 2.336552 0.000000 2.143168 2.621529 2.726227 3.255587 1.009758 0.000000 2.171095 3.276081 2.712668 2.606469 1.036436 1.653545 0.000000 2.936856 3.981921 3.205536 1.724374 3.629340 4.577883 3.429167 0.000000 2.983895 4.063556 1.899695 3.058468 3.726568 4.211892 3.534195 2.840573 0.000000 3.480297 4.702608 3.673449 3.595395 2.516538 2.945915 1.482056 3.767341 3.799224 0.000000 3.781222 5.041381 3.592794 4.016199 3.011482 3.294057 2.059819 4.042983 3.418991 0.977795 0.000000 3.472813 3.677752 3.617564 4.737196 2.577347 1.581542 2.986096 6.012192 5.062671 3.910367 3.998395 0.000000 3.591193 3.977014 3.341740 4.856466 2.894982 2.048216 3.120000 5.954436 4.565484 3.839799 3.684486 0.988759 0.000000 3.848885 5.120262 4.106878 3.588591 3.099757 3.724378 2.106370 3.371763 3.939772 0.982068 1.568939 4.836124 4.784214 0.000000 4.332513 4.537787 4.535335 5.523422 3.248031 2.276050 3.513951 6.755324 5.881334 4.228992 4.342253 0.960811 1.583100 5.176459 0.000000 3.808160 4.918509 3.862375 2.684701 4.380401 5.304960 3.999509 0.978014 3.015278 3.995969 4.155492 6.681881 6.536852 3.436781 7.390119 0.000000 4.442427 5.405986 4.510431 3.215759 5.175753 6.116209 4.887831 1.557817 3.633430 4.949093 5.115068 7.516471 7.384634 4.361351 8.255782 0.962417 0.000000 3.780582 4.950825 2.811893 3.660438 4.328906 4.846322 3.924626 3.016561 0.970361 3.823223 3.325034 5.682196 5.136388 3.813531 6.425606 2.876951 3.499242 0.000000 3.805921 5.017609 3.152019 3.326235 4.372586 5.055778 3.920440 2.287030 1.528513 3.767793 3.458722 6.101725 5.680265 3.526508 6.835048 1.960735 2.578059 0.971843 0.000000 3.809668 4.449981 2.915607 4.922523 3.588353 3.123959 3.579575 5.649137 3.544774 3.982470 3.455319 2.673240 1.727106 4.810573 3.272270 6.063502 6.877478 4.013121 4.761997 0.000000 3.981498 4.867139 3.061490 4.881286 3.674965 3.394193 3.393028 5.337512 3.214890 3.446327 2.750784 3.209401 2.324683 4.212398 3.721358 5.617021 6.466844 3.469418 4.214860 0.975029 0.000000 3.145502 3.742680 2.086136 4.261924 3.286867 2.986035 3.429821 5.037323 2.891159 4.056348 3.621264 2.893271 2.122558 4.790640 3.684870 5.512657 6.260928 3.530962 4.261317 0.967277 1.530397 0.000000 4.815050 6.078027 5.086846 4.044153 4.448195 5.249156 3.598378 3.113449 4.480898 2.733148 3.100317 6.503180 6.443673 1.759482 6.900104 2.772514 3.499842 4.130721 3.481638 6.283961 5.629145 6.129589 0.000000 5.387682 6.566936 5.838583 4.513989 4.960568 5.783682 4.166212 3.625138 5.358282 3.379584 3.892474 7.087454 7.129970 2.412870 7.429993 3.315498 3.891624 5.047244 4.343423 7.118731 6.497681 6.966886 0.961363 0.000000 4.455710 5.696390 4.685151 3.505131 4.401677 5.287134 3.689911 2.287901 3.966674 3.131377 3.436148 6.627578 6.542748 2.259936 7.142909 1.829210 2.523539 3.642997 2.852773 6.268589 5.667490 5.971047 0.976402 1.557121 0.000000 4.473856 5.679269 3.670241 4.859436 4.139795 4.253260 3.439048 4.714714 2.943308 2.775477 1.821046 4.572062 3.886908 3.201534 5.003124 4.684008 5.556554 2.660249 3.226008 2.849315 1.897494 3.085851 4.296296 5.213240 4.414431 0.000000 4.178835 5.416938 3.266511 4.387247 4.161577 4.448512 3.530001 4.037975 2.116711 3.029761 2.209997 4.989738 4.336291 3.258215 5.557907 3.939972 4.752197 1.686483 2.300625 3.185188 2.352648 3.122683 4.055382 5.011554 3.964246 0.993931 0.000000 5.431275 6.636954 4.587781 5.762337 5.073704 5.156210 4.327051 5.460817 3.669083 3.476061 2.502824 5.353780 4.623010 3.799602 5.693007 5.299136 6.134191 3.207877 3.766396 3.507060 2.536176 3.853939 4.721466 5.622090 4.911183 0.961993 1.576971 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:.7015,-1.5907,-.1656;1.6003,-2.602,-.3187;.7791,-.6626,-1.2525;-.6362,-2.0442,-.0708;.986,-.8587,1.1218;1.9258,-.5014,1.2156;.3302,-.0926,1.3613;-2.2181,-1.4821,-.4648;-.6588,.324,-2.006;-.513,1.0735,1.7157;-.4252,1.8012,1.0686;3.283,.3093,1.1709;3.1184,.988,.471;-1.4751,.8976,1.8054;3.6976,.7396,1.9232;-3.0232,-.9553,-.6403;-3.6429,-1.5367,-1.0922;-1.3811,.972,-2.0063;-2.133,.4815,-1.6341;2.4044,1.7341,-.9134;1.591,2.246,-.7491;2.0953,.9502,-1.3883;-3.1956,.5513,1.6807;-3.6944,.1662,2.4067;-3.3307,-.0259,.9048;-.2049,2.7811,-.4504;-.7385,2.2247,-1.0777;-.4828,3.6946,-.5672; 0.6317397 0.4725338 0.3885478 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= 3.60D-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= 684 684 684 684 684 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.519629999758 -936.560175700352 -0.040545700594 -936.560384233070 -0.000208532718 -936.560646727938 -0.000262494867 -936.560664402609 -0.000017674672 -936.560665591107 -0.000001188498 -936.560665677713 -0.000000086606 -936.560665690760 -0.000000013047 -936.560665690835 -0.000000000075 -936.560665690933 -0.000000000098 -936.560665691 10 9.335084908538e+02 -4.122425519886e+03 1.301809815211e+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. PT2508.800S Fri May 5 10:57:59 2023 -24.65695 -24.65412 -24.63580 -19.16877 -19.16764 -19.15161 -19.14722 -19.14341 -19.13688 -19.13478 -19.13017 -6.86219 -1.20606 -1.16618 -1.15804 -1.06988 -1.05709 -1.04368 -1.03672 -1.03279 -1.02268 -1.01662 -1.01399 -0.60271 -0.58959 -0.58057 -0.56907 -0.56155 -0.55962 -0.55282 -0.54569 -0.53879 -0.52683 -0.51068 -0.49780 -0.45660 -0.44879 -0.44230 -0.43403 -0.42433 -0.41958 -0.41050 -0.40705 -0.40266 -0.39749 -0.39148 -0.38064 -0.37557 -0.36927 -0.36002 -0.34867 -0.34456 -0.34265 -0.33701 -0.33308 -0.32591 -0.02067 0.00167 0.01902 0.02249 0.04510 0.04766 0.07042 0.07363 0.07770 0.08498 0.09839 0.11311 0.11617 0.12462 0.12656 0.13527 0.13750 0.14207 0.14710 0.15631 0.16166 0.16984 0.17107 0.17979 0.18234 0.19148 0.19514 0.19927 0.20557 0.21206 0.21694 0.22011 0.22663 0.22982 0.23354 0.24157 0.24764 0.25428 0.25625 0.25904 0.26216 0.27143 0.27341 0.27821 0.28172 0.28905 0.29489 0.30184 0.30573 0.31178 0.31461 0.32595 0.34133 0.34796 0.35177 0.36396 0.36968 0.38454 0.39014 0.39268 0.40781 0.41786 0.42838 0.42959 0.44652 0.45659 0.46258 0.47292 0.47429 0.48044 0.48851 0.49831 0.50206 0.51013 0.51404 0.52064 0.52453 0.53316 0.54846 0.55086 0.55639 0.56351 0.57699 0.58553 0.58778 0.61044 0.61842 0.62250 0.63392 0.64451 0.65575 0.66631 0.67077 0.67606 0.68341 0.68750 0.70073 0.70782 0.71209 0.73582 0.74790 0.75466 0.76972 0.77781 0.79420 0.79904 0.81523 0.81990 0.82261 0.83193 0.84091 0.84634 0.85252 0.86905 0.87557 0.88386 0.90134 0.91284 0.91488 0.91982 0.92300 0.93337 0.94155 0.94347 0.95582 0.96364 0.97583 0.97717 0.98996 0.99877 1.00781 1.00800 1.01391 1.01839 1.02320 1.02950 1.04363 1.05662 1.06350 1.06885 1.07424 1.08321 1.09247 1.09434 1.09786 1.10886 1.12244 1.12632 1.13656 1.14181 1.15517 1.16220 1.16529 1.17994 1.18414 1.19055 1.20112 1.21842 1.22960 1.23011 1.23686 1.24108 1.24977 1.26157 1.26658 1.27371 1.28591 1.29487 1.30055 1.31350 1.32641 1.33344 1.33849 1.34605 1.35562 1.36650 1.36856 1.37987 1.38953 1.39449 1.40637 1.41758 1.42114 1.43193 1.43688 1.44248 1.45260 1.46472 1.47873 1.48260 1.49801 1.50441 1.51050 1.51646 1.52707 1.54072 1.55896 1.56453 1.58113 1.58245 1.59867 1.60871 1.62510 1.62749 1.62996 1.63678 1.65478 1.66078 1.67324 1.69693 1.70537 1.71058 1.73662 1.75987 1.78589 1.79448 1.80493 1.82081 1.83568 1.86474 1.88156 1.89623 1.91566 1.92541 1.94783 1.97706 1.99494 2.00903 2.04005 2.06194 2.10950 2.12153 2.13744 2.14223 2.18518 2.18770 2.20874 2.22672 2.23335 2.26327 2.27563 2.30501 2.32237 2.34354 2.47746 2.53615 2.60870 2.63591 2.63717 2.67642 2.69553 2.70967 2.71981 2.74345 2.75933 2.76628 2.77243 2.78713 2.79486 2.81546 2.85422 2.86205 2.89361 2.90948 2.96968 2.99228 3.02648 3.06480 3.10597 3.12591 3.13443 3.16683 3.18118 3.18672 3.20735 3.23607 3.24049 3.25477 3.26357 3.28130 3.29064 3.30287 3.31544 3.33483 3.34672 3.36257 3.38413 3.39017 3.39459 3.39999 3.41252 3.42725 3.43135 3.43795 3.46159 3.46580 3.47285 3.47709 3.48382 3.49390 3.50839 3.51187 3.52553 3.54089 3.56694 3.57290 3.57912 3.61192 3.61744 3.71736 3.74318 3.77402 3.81018 3.82044 3.84834 3.90335 3.92029 3.93758 3.98603 4.00058 4.00328 4.02091 4.06184 4.09174 4.10847 4.11697 4.12618 4.14114 4.15434 4.18207 4.19754 4.21489 4.23864 4.26803 4.27703 4.31272 4.33228 4.34327 4.34775 4.35741 4.36580 4.38868 4.40012 4.61033 4.61559 4.62408 4.62589 4.64038 4.66342 4.68184 4.69101 4.69683 4.70137 4.71284 4.71407 4.74436 4.76169 4.77621 4.79678 4.79966 4.80711 4.81894 4.82861 4.84032 4.84930 4.86338 4.87885 4.91266 4.94281 4.96731 4.98716 4.99840 5.01811 5.04294 5.06421 5.07572 5.08338 5.08744 5.09755 5.10830 5.12458 5.13256 5.14547 5.16643 5.17117 5.18136 5.19884 5.20630 5.22627 5.23570 5.23733 5.24916 5.25390 5.26251 5.27400 5.28250 5.29125 5.29623 5.30156 5.31817 5.33723 5.35445 5.37181 5.38870 5.39242 5.40271 5.41792 5.43045 5.44481 5.45277 5.45636 5.46224 5.48302 5.48804 5.50341 5.52130 5.53634 5.54584 5.55521 5.55982 5.58296 5.59033 5.59607 5.60046 5.60668 5.62396 5.64918 5.67299 5.68648 5.71517 5.73081 5.74002 5.75594 5.76941 5.77128 5.77609 5.81068 5.82425 5.84313 5.85618 5.86329 5.94482 6.09072 6.41453 6.47123 6.49588 6.52328 6.54095 6.60353 6.64531 6.64955 6.65454 6.66519 6.67464 6.71487 6.73518 6.75751 6.77435 6.81051 6.87093 6.90460 6.91311 6.92731 6.94339 6.95353 6.95897 6.98319 6.99500 7.00004 7.00919 7.01409 7.03166 7.04672 7.06280 7.06842 7.08268 7.09844 7.14078 7.15862 7.19158 7.24398 7.33444 7.37897 7.43325 7.45191 7.49098 7.65828 8.03056 8.05624 14.32945 14.34819 14.35528 14.36009 14.37149 14.37686 14.38085 14.39602 14.40454 14.40956 14.41753 14.42020 14.43199 14.43388 14.43827 14.44828 14.45430 14.46056 14.46828 14.47861 14.48524 14.48963 14.50618 14.60606 14.64868 14.65053 14.65662 14.66979 14.67582 14.69093 14.69978 14.77887 14.96225 15.02655 15.03414 15.03538 15.05305 15.05611 15.08615 15.08897 16.01095 19.34124 19.35450 19.36699 19.36912 19.38179 19.40268 19.42795 19.44166 19.45855 19.47925 19.51652 19.57908 19.59141 19.62610 19.67174 49.97650 50.00392 50.00981 50.01169 50.03801 50.04898 50.06375 50.11092 66.99373 67.06838 67.09820 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 1.145863 -0.340445 -0.437861 -0.458386 -1.053743 0.523597 0.658378 0.387186 0.284334 -0.773819 0.357674 -0.676687 0.427878 0.424182 0.235231 -0.658695 0.271081 -0.614698 0.321496 -0.613794 0.350863 0.268051 -0.643619 0.236444 0.383363 -0.717764 0.446861 0.267028 -0.00000 -4.3257 2.5301 1.7201 5.2982 -61.6115 -74.1951 -72.3914 11.7804 5.2940 1.8140 7.7878 -4.7958 -2.9921 11.7804 5.2940 1.8140 -61.9809 54.3025 20.9547 -29.3720 -23.8756 33.5205 -3.3186 -12.8353 -6.5508 6.3527 -1525.8640 -971.4835 -677.6567 161.2974 72.3455 7.5521 -15.6630 -35.7248 22.2958 -489.7385 -277.4148 -312.8105 59.4372 49.2003 35.4758 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-020 LAMSABHI 05-May-2023 0 Single Point 8h2O-BF3/ CONF74 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5606657 RMSD=2.799e-09 Dipole=-0.232559,-1.7283175,-1.1418939 Quadrupole=-1.6752975,-6.287492,7.9627895,-1.7367222,-7.4956348,-2.7460468 PG=C01 [X(B1F3H16O8)] 0 1.0764330139 1.2586294233 0.4775169606 0 1.7143926889 2.2517625234 1.1563307734 0 -0.2343059821 1.6688375982 0.0744126316 0 1.7774392728 0.8337263115 -0.6766795378 0 0.9562549971 0.0439964848 1.3632859536 0 0.5016703694 0.2015685611 2.2510559214 0 0.5232625539 -0.7916455364 0.9292126082 0 1.4215427247 0.183057783 -2.2334179247 0 -1.149559446 1.1473367434 -1.5064697479 0 -0.1708478777 -1.9895710888 0.400369812 0 -1.1123032808 -1.8125997236 0.2043453055 0 -0.4925966915 0.4230597827 3.4608700949 0 -1.3652738015 0.5558300938 3.0153913129 0 0.2116800355 -2.3845095156 -0.4133578347 0 -0.6138323311 -0.1815966407 4.1976538494 0 1.0414073787 -0.2841071374 -3.0039799965 0 1.4688729468 0.0771922113 -3.7869122677 0 -1.573503148 0.5232159351 -2.1166703181 0 -0.831451256 0.1560016384 -2.6255820561 0 -2.4944086917 0.9419583041 1.7668501045 0 -2.7081860849 0.2195788862 1.1478600447 0 -1.9614298703 1.5523314775 1.2386432163 0 0.7962070448 -2.8582924665 -2.00384024 0 1.5545591258 -3.4378306631 -2.1189756205 0 0.980297052 -2.0446356885 -2.5112197739 0 -2.6892176051 -1.0372637874 -0.2735722887 0 -2.3786958867 -0.5176041149 -1.0618792917 0 -3.484222612 -1.5113779269 -0.5355134735