Gaussian 16 GINC-CIBELES2-329 LAMSABHI Optimization 8h2O-BF3/ CONF65 water EM64L-G16RevC.01 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 56 56 360 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(BF3H16O8)] C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 195.8014096 0 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0706,-1.7562,-.0105;-1.0486,-2.7363,.1057;1.1928,-2.3303,-.0813;-.3118,-.9947,-1.1679;-.1357,-.8949,1.2067;.6795,-.2705,1.3765;-1.0349,-.3272,1.2973;1.5511,3.5473,.0695;-3.6074,-1.5273,-.6229;-2.2231,.4027,1.3854;-2.0231,1.3441,1.1487;1.8089,.6351,1.6393;2.5385,.294,1.0731;-2.8004,.0662,.6623;1.5457,1.4706,1.198;1.0055,2.7538,.0647;1.2485,2.2675,-.7508;-3.7207,-.573,-.6906;-3.1785,-.3287,-1.4487;3.6373,-.2495,-.2122;3.3701,-1.1725,-.2728;3.131,.1877,-.9199;1.7911,1.0475,-1.9402;1.9058,1.2738,-2.8694;1.0897,.3836,-1.9216;-1.6544,2.9439,.7413;-1.6425,3.4241,1.5752;-.7183,2.9218,.457; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084087/Gau-1404.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084087/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CONF65 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 8h2O-BF3/ CONF65 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 5 5 6 7 8 9 10 10 11 12 12 13 14 15 16 16 17 18 20 20 22 23 23 26 26 2 3 4 5 6 7 12 10 16 18 11 14 26 13 15 20 18 16 17 28 23 19 21 22 23 24 25 27 28 1.3895 1.3895 1.4063 1.4926 1.0408 1.0673 1.4713 1.3972 0.963 0.9633 0.991 0.9846 1.6916 0.9845 0.9809 1.7762 1.7567 1.7952 0.9801 1.7758 1.7882 0.9636 0.9628 0.9738 1.8909 0.9632 0.9659 0.9623 0.9786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 8 15 15 17 9 9 14 13 13 21 20 17 17 17 22 22 24 11 11 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 16 16 16 18 18 18 20 20 20 22 23 23 23 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 15 17 28 17 28 28 14 19 19 21 22 22 23 22 24 25 24 25 25 27 28 28 110.6587 109.275 107.9441 109.7393 108.6424 110.5631 116.4274 114.3866 109.0858 108.0336 105.8869 105.5246 104.6496 103.7634 103.6008 114.5434 105.8141 118.0983 95.5054 102.7248 118.122 104.1641 103.9025 102.646 99.6234 93.8309 103.9107 164.7279 99.5741 121.1658 103.6301 122.8881 101.0504 105.459 105.4168 104.8978 104.5569 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 5 5 10 12 10 12 16 16 5 5 10 12 10 12 16 16 6 7 11 13 14 15 17 28 6 7 11 13 14 15 17 28 12 10 26 20 18 16 23 26 12 10 26 20 18 16 23 26 11 8 4 1 1 4 5 1 11 8 4 1 1 4 5 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 178.7571 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.3576 179.3066 173.4312 175.957 167.7838 167.8776 176.1297 179.02 178.612 180.7144 170.7593 181.5253 184.9677 188.346 175.5765 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 11 11 7 7 14 14 6 6 6 13 13 13 6 6 15 15 8 8 8 15 15 15 28 28 28 8 8 15 15 17 17 13 21 20 20 20 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 20 20 22 22 22 5 5 5 5 5 5 10 10 10 10 12 12 12 12 18 18 18 18 26 26 26 26 16 16 16 16 16 16 20 20 20 20 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 22 22 23 23 23 6 7 6 7 6 7 11 14 11 14 13 15 13 15 9 19 9 19 27 28 27 28 8 17 28 8 17 28 21 22 21 22 22 24 25 22 24 25 22 24 25 11 27 11 27 11 27 23 23 17 24 25 165.2101 -66.0182 45.1687 173.9404 -75.3126 53.4591 -104.6211 7.8168 27.5249 139.9628 -16.5024 91.9414 -147.763 -39.3192 45.1066 -62.4229 158.4469 50.9174 -104.1527 5.8092 143.0927 -106.9454 177.0432 -74.3412 44.9627 -76.5843 32.0313 151.3352 -29.0084 75.0944 -134.9602 -30.8573 86.2005 -51.8688 -171.3339 -28.5613 -166.6305 73.9043 -130.9579 90.9728 -28.4923 -159.8861 -50.6079 -33.6915 75.5867 68.6558 177.934 -16.8815 84.0241 46.2142 -176.5579 -59.8334 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 560 372 935.5969311936 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= 1.73D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 36 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00092 0.00234 0.00295 0.00372 0.00474 0.00565 0.00752 0.00836 0.01140 0.01263 0.01474 0.01779 0.01849 0.02125 0.02313 0.02592 0.02736 0.03065 0.03494 0.03716 0.03792 0.04312 0.04551 0.04929 0.05073 0.05256 0.05808 0.05863 0.06168 0.06329 0.06435 0.06721 0.06893 0.07019 0.07365 0.07563 0.07617 0.07814 0.08110 0.08821 0.09565 0.09964 0.10613 0.11009 0.11482 0.11622 0.12036 0.12723 0.13253 0.13422 0.14378 0.17574 0.23245 0.25326 0.25604 0.27067 0.30010 0.37277 0.39392 0.41746 0.43961 0.46525 0.47508 0.48575 0.49721 0.50770 0.50836 0.51651 0.52340 0.53923 0.54768 0.54825 0.54895 0.55005 0.55067 0.55953 0.75205 -6.81954227e-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.65885 2.64967 2.67767 2.80764 1.95456 1.97406 2.85445 2.78763 1.82444 1.83443 1.86631 1.85670 3.30086 1.85812 1.85606 3.45915 3.42495 3.42745 1.85839 3.37002 3.36982 1.82487 1.83112 1.84627 3.56083 1.82468 1.83817 1.82396 1.85700 1.93163 1.89776 1.88868 1.91679 1.89622 1.93276 2.01643 1.99268 1.89166 1.85957 1.78867 1.85596 1.77998 1.81634 1.81490 2.06439 1.85279 2.04582 1.65713 1.86158 1.94268 1.65984 1.82987 1.93391 1.62791 1.62885 1.80483 2.82020 1.76461 2.11059 1.79662 2.18669 1.67256 1.84913 1.91306 1.87367 1.83546 3.12994 3.14977 3.10738 2.90661 2.91663 2.91327 2.88702 3.04460 3.13774 3.11649 3.20203 3.02756 3.03384 3.22675 3.19839 3.13388 2.99718 -1.07482 0.89898 3.11017 -1.20756 1.00364 -1.53337 0.40852 0.73814 2.68003 -0.33956 1.54462 -2.59854 -0.71436 0.01443 -1.84149 1.92413 0.06821 -2.25394 -0.27882 2.13558 -2.17248 3.04085 -1.33163 0.63076 -1.43468 0.47603 2.43842 -0.34029 1.46454 -2.17576 -0.37092 1.63780 -0.89802 -2.94785 -0.44789 -2.98370 1.24965 -2.30515 1.44223 -0.60760 -2.67395 -0.64247 -0.30825 1.72322 1.45959 -2.79212 -0.68043 0.96307 1.09173 -2.72508 -0.73114 -0.00000 -0.00001 0.00002 0.00003 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -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 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00003 -0.00004 0.00003 -0.00004 -0.00004 0.00007 0.00015 -0.00024 -0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00001 0.00001 0.00007 -0.00004 -0.00016 0.00001 -0.00013 -0.00009 0.00000 -0.00000 0.00000 -0.00004 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00003 -0.00001 -0.00000 0.00002 0.00001 -0.00003 0.00003 0.00001 -0.00000 0.00013 -0.00000 -0.00001 -0.00006 0.00000 -0.00005 0.00002 -0.00008 0.00001 0.00002 0.00012 -0.00004 -0.00003 -0.00012 -0.00005 -0.00011 -0.00002 0.00006 0.00005 -0.00014 0.00001 0.00011 -0.00002 0.00000 -0.00028 0.00004 0.00002 0.00001 0.00005 0.00002 0.00008 -0.00011 0.00007 -0.00005 -0.00012 0.00001 -0.00001 -0.00002 0.00000 0.00010 -0.00003 0.00007 0.00007 0.00003 0.00004 0.00001 0.00002 -0.00001 0.00000 -0.00019 -0.00014 -0.00019 -0.00014 0.00006 0.00004 0.00004 0.00002 0.00020 0.00028 0.00022 0.00030 0.00025 0.00017 0.00011 0.00003 -0.00002 0.00000 0.00014 -0.00004 -0.00001 0.00012 -0.00004 -0.00006 0.00002 0.00000 -0.00011 -0.00018 -0.00012 -0.00004 -0.00011 -0.00005 -0.00005 -0.00012 -0.00006 -0.00009 -0.00038 -0.00020 -0.00048 -0.00016 -0.00045 -0.00002 -0.00010 0.00009 0.00005 0.00008 0.00002 -0.00008 0.00007 0.00006 -0.00002 0.00001 0.00016 0.00004 0.00002 0.00001 0.00005 0.00001 -0.00025 0.00000 0.00001 0.00004 -0.00004 -0.00005 -0.00001 -0.00012 0.00029 0.00001 0.00000 -0.00000 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0.00011 -0.00020 0.00016 -0.00016 0.00022 -0.00009 -0.00038 -0.00072 0.00044 0.00047 0.00061 2.65890 2.64955 2.67778 2.80766 1.95449 1.97413 2.85476 2.78743 1.82445 1.83444 1.86636 1.85672 3.30064 1.85812 1.85608 3.45926 3.42487 3.42723 1.85839 3.36977 3.37002 1.82488 1.83112 1.84627 3.56069 1.82469 1.83820 1.82396 1.85702 1.93171 1.89771 1.88862 1.91679 1.89629 1.93272 2.01648 1.99261 1.89163 1.85954 1.78891 1.85587 1.77993 1.81611 1.81493 2.06437 1.85279 2.04571 1.65717 1.86169 1.94270 1.65964 1.82985 1.93389 1.62761 1.62871 1.80483 2.82025 1.76474 2.11035 1.79642 2.18690 1.67263 1.84912 1.91272 1.87361 1.83555 3.13003 3.14980 3.10723 2.90663 2.91650 2.91347 2.88682 3.04446 3.13761 3.11658 3.20175 3.02751 3.03380 3.22663 3.19862 3.13409 2.99743 -1.07463 0.89913 3.11026 -1.20743 1.00370 -1.53366 0.40825 0.73787 2.67977 -0.33961 1.54453 -2.59857 -0.71444 0.01488 -1.84091 1.92461 0.06883 -2.25415 -0.27905 2.13521 -2.17287 3.04084 -1.33158 0.63088 -1.43475 0.47602 2.43848 -0.34040 1.46443 -2.17561 -0.37079 1.63769 -0.89836 -2.94790 -0.44791 -2.98397 1.24967 -2.30523 1.44191 -0.60764 -2.67383 -0.64267 -0.30810 1.72306 1.45981 -2.79221 -0.68081 0.96235 1.09217 -2.72461 -0.73054 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000007 0.000773 0.000233 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.406114e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 5 5 6 7 8 9 10 10 11 12 12 13 14 15 16 16 17 18 20 20 22 23 23 26 26 2 3 4 5 6 7 12 10 16 18 11 14 26 13 15 20 18 16 17 28 23 19 21 22 23 24 25 27 28 1.407 1.4021 1.417 1.4857 1.0343 1.0446 1.5105 1.4751 0.9655 0.9707 0.9876 0.9825 1.7467 0.9833 0.9822 1.8305 1.8124 1.8137 0.9834 1.7833 1.7832 0.9657 0.969 0.977 1.8843 0.9656 0.9727 0.9652 0.9827 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 8 15 15 17 9 9 14 13 13 21 20 17 17 17 22 22 24 11 11 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 16 16 16 18 18 18 20 20 20 22 23 23 23 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 15 17 28 17 28 28 14 19 19 21 22 22 23 22 24 25 24 25 25 27 28 28 110.6743 108.7337 108.2134 109.8238 108.6454 110.7393 115.533 114.1723 108.384 106.5457 102.483 106.3385 101.9854 104.0686 103.986 118.2806 106.1572 117.2169 94.9465 106.6609 111.3074 95.1019 104.8439 110.8048 93.2726 93.3262 103.4092 161.5858 101.1044 120.9277 102.9389 125.2883 95.8308 105.9472 109.6102 107.3532 105.1643 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 5 5 10 12 10 12 16 16 5 5 10 12 10 12 16 6 7 11 13 14 15 17 28 6 7 11 13 14 15 17 12 10 26 20 18 16 23 26 12 10 26 20 18 16 23 11 8 4 1 1 4 5 1 11 8 4 1 1 4 5 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 179.3326 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.4684 178.0397 166.5365 167.1104 166.9184 165.414 174.443 179.7791 178.5615 183.4627 173.4664 173.8265 184.8792 183.2542 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 11 11 7 7 14 14 6 6 6 13 13 13 6 6 15 15 8 8 8 15 15 15 28 28 28 8 8 15 15 17 17 13 21 20 20 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 20 20 22 22 5 5 5 5 5 5 10 10 10 10 12 12 12 12 18 18 18 18 26 26 26 26 16 16 16 16 16 16 20 20 20 20 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 22 22 23 23 6 7 6 7 6 7 11 14 11 14 13 15 13 15 9 19 9 19 27 28 27 28 8 17 28 8 17 28 21 22 21 22 22 24 25 22 24 25 22 24 25 11 27 11 27 11 27 23 23 17 24 171.7256 -61.5824 51.5077 178.1997 -69.1879 57.5041 -87.8558 23.4067 42.2921 153.5546 -19.4551 88.5001 -148.8851 -40.9299 0.827 -105.5094 110.2445 3.9081 -129.1415 -15.9752 122.3599 -124.4739 174.2277 -76.2969 36.1396 -82.201 27.2745 139.711 -19.4974 83.9118 -124.6617 -21.2524 93.8388 -51.4526 -168.8992 -25.6623 -170.9537 71.5997 -132.0752 82.6335 -34.8132 -153.2058 -36.8108 -17.6617 98.7333 83.6282 -159.9768 -38.9857 55.1799 62.5514 -156.1355 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0289823191 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0706,-1.7562,-.0105;-1.0486,-2.7363,.1057;1.1928,-2.3303,-.0813;-.3118,-.9947,-1.1679;-.1357,-.8949,1.2067;.6795,-.2705,1.3765;-1.0349,-.3272,1.2973;1.5511,3.5473,.0695;-3.6074,-1.5273,-.6229;-2.2231,.4027,1.3854;-2.0231,1.3441,1.1488;1.8089,.6351,1.6393;2.5385,.294,1.0731;-2.8004,.0662,.6624;1.5457,1.4706,1.198;1.0055,2.7538,.0647;1.2485,2.2675,-.7508;-3.7207,-.573,-.6906;-3.1785,-.3287,-1.4487;3.6373,-.2495,-.2122;3.3701,-1.1725,-.2728;3.131,.1877,-.9199;1.7911,1.0475,-1.9402;1.9058,1.2738,-2.8694;1.0897,.3836,-1.9216;-1.6544,2.9439,.7413;-1.6425,3.4241,1.5752;-.7183,2.9218,.4569; 0.000000 1.389471 0.000000 1.389502 2.285526 0.000000 1.406288 2.279981 2.286544 0.000000 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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:.5818,-1.5009,-.0253;1.8775,-2.0442,.0501;-.37,-2.5142,-.2086;.3118,-.7996,1.176;.53,-.5838,-1.193;-.4085,-.2228,-1.4351;1.1882,.2251,-1.1311;-2.6167,3.0053,.0952;3.2834,-.8258,.6016;2.1325,1.352,-1.0112;1.6551,2.0687,-.5275;-1.7722,.3213,-1.7901;-2.3701,-.3199,-1.345;2.8059,.9995,-.3885;-1.8525,1.1365,-1.2481;-1.8901,2.3697,.0813;-2.0812,1.7199,.7943;3.8585,-.0455,.6529;3.8137,.2345,1.576;-3.1305,-1.5251,-.196;-2.3508,-2.1004,-.1954;-2.9916,-.9544,.5848;-2.2063,.2526,1.8;-2.4153,.3122,2.7408;-1.3108,-.1238,1.7484;.7077,3.2876,.2895;.7674,4.1216,-.1927;-.2353,3.0193,.223; 0.6137963 0.4947580 0.3498075 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.74D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 -1.64241093e+00 3.00880766e+00 2.64868864e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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 -0.000380981 0.005080668 0.006701677 -0.007864136 -0.006518361 0.000443034 0.010279619 -0.002930490 -0.000368222 0.000406629 0.006636603 -0.007146552 0.000036693 0.000434688 0.000822649 -0.003194264 -0.002825938 -0.001385643 0.003826472 -0.002344603 -0.001217061 0.001184452 0.002485779 0.000118891 -0.000136312 -0.003655912 0.000728912 -0.003154789 0.001295745 0.001602153 -0.000226731 -0.000064029 0.000163906 0.002018913 0.001147251 0.002005865 0.000727988 -0.000104551 0.000159755 -0.000587791 -0.000104044 -0.000259823 -0.000413741 0.001548527 -0.000434644 -0.001931821 -0.000288209 0.001155092 0.001184714 -0.001196597 -0.001474660 -0.001567283 0.001442480 0.001441939 0.001412935 0.001400807 -0.002857338 0.002380194 0.001167475 0.001243616 -0.001154494 -0.004092636 0.000005811 -0.001935688 0.002126359 -0.002368529 0.001732139 0.000582867 0.002320790 0.000509438 0.001018717 -0.002612815 -0.003704098 -0.004074866 0.000934657 -0.002348877 -0.000352750 -0.001601611 -0.000667770 0.002269173 0.002768973 0.003568591 -0.000084151 -0.000890824 0.010279619 0.002736696 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.558623614613 -936.558624127928 -0.000000513315 -936.558624125746 0.000000002182 -936.558624135623 -0.000000009877 -936.558624135710 -0.000000000086 -936.558624136 5 9.335141437301e+02 -4.107148720102e+03 1.293442604239e+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) PT47425.200S Fri May 5 11:34:49 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 0.953629 -0.425232 -0.435340 -0.408851 -0.965166 0.609157 0.574029 0.338947 0.302095 -0.867927 0.467113 -0.782513 0.375185 0.433307 0.392959 -0.740171 0.409857 -0.582571 0.301344 -0.649010 0.308513 0.363240 -0.649865 0.356991 0.313740 -0.736206 0.317001 0.425747 -0.00000 -24.65652 -24.65622 -24.65614 -19.16133 -19.14111 -19.13491 -19.13369 -19.12808 -19.12592 -19.12579 -19.12430 -6.87479 -1.21342 -1.17022 -1.16824 -1.06210 -1.03497 -1.02583 -1.02272 -1.01930 -1.01377 -1.00408 -1.00321 -0.59763 -0.57907 -0.55728 -0.54829 -0.54454 -0.53815 -0.53347 -0.53312 -0.53145 -0.52545 -0.51258 -0.50370 -0.43979 -0.43517 -0.43428 -0.43228 -0.42151 -0.41659 -0.40867 -0.40582 -0.40375 -0.39856 -0.38742 -0.38159 -0.37963 -0.37215 -0.33748 -0.33580 -0.33195 -0.33167 -0.32663 -0.32385 -0.32145 -0.00472 0.01807 0.02459 0.03294 0.05856 0.06437 0.07532 0.08827 0.09875 0.10650 0.11535 0.12021 0.12942 0.13560 0.14152 0.14776 0.15283 0.15664 0.16260 0.16618 0.16814 0.17549 0.18059 0.19241 0.19509 0.19924 0.20433 0.20822 0.21635 0.21995 0.22564 0.23378 0.23855 0.24287 0.25191 0.25483 0.25665 0.26189 0.26629 0.27171 0.27516 0.27657 0.28315 0.28515 0.29219 0.29686 0.29965 0.30318 0.31087 0.31692 0.33923 0.34393 0.34978 0.35846 0.36369 0.37080 0.37589 0.40155 0.42602 0.43200 0.44933 0.45669 0.46314 0.47077 0.48417 0.50381 0.51527 0.51789 0.52620 0.53025 0.53596 0.54795 0.55454 0.56220 0.56866 0.57979 0.58951 0.60140 0.60989 0.62418 0.63731 0.64723 0.65113 0.65841 0.66570 0.69748 0.70880 0.78273 0.93215 0.95399 0.96069 0.96343 0.97284 0.98094 0.99259 0.99464 0.99759 1.01112 1.01456 1.02926 1.04051 1.04317 1.05753 1.06633 1.08115 1.08281 1.08954 1.09222 1.10562 1.11899 1.12487 1.14315 1.15049 1.17034 1.23149 1.24956 1.25881 1.27189 1.27445 1.28709 1.28928 1.30220 1.30958 1.32023 1.32545 1.33083 1.35625 1.35758 1.36705 1.37255 1.38021 1.39127 1.39856 1.40559 1.40805 1.41512 1.44928 1.45579 1.45946 1.46568 1.47971 1.48656 1.49894 1.52702 1.55183 1.55700 1.56603 1.57870 1.59910 1.61405 1.62116 1.62280 1.63326 1.66047 1.66661 1.68741 1.69719 1.70988 1.74248 1.74513 1.78211 1.79338 1.83529 1.85068 1.87139 1.97782 2.00259 2.02263 2.02823 2.03416 2.04635 2.10332 2.10746 2.14877 2.19616 2.22875 2.24852 2.26847 2.26992 2.30074 2.31021 2.34786 2.35291 2.37784 2.38229 2.41550 2.43526 2.49200 2.55140 2.57238 2.58662 2.62343 2.66006 2.68254 2.69803 2.70638 2.71884 2.73849 2.77657 2.79362 2.80963 2.82955 2.90473 2.93886 3.06550 3.08323 3.09319 3.09743 3.11347 3.11841 3.13294 3.13785 3.14881 3.15703 3.16106 3.17050 3.18681 3.19188 3.23399 3.27175 3.30099 3.31315 3.31741 3.32713 3.33631 3.34322 3.35521 3.46510 3.59894 3.65769 3.69253 3.70185 3.71285 3.73313 3.73808 3.77627 3.79467 3.80350 3.81448 3.82426 3.83315 3.84284 3.88036 3.89013 3.90007 3.90912 3.91426 3.92352 3.93453 3.94041 3.94452 3.95008 3.96800 4.08168 4.23573 4.24582 4.38316 4.64463 4.65730 4.99258 5.00461 5.01285 5.02438 5.03472 5.03843 5.06176 5.10873 5.35325 5.36808 5.40161 5.41132 5.42480 5.45758 5.47043 5.56146 5.62023 5.63676 5.64976 5.65859 5.68739 5.71034 5.71644 5.79546 6.30596 6.32878 6.36900 6.40534 6.43498 6.45234 6.49284 6.63384 6.66665 14.54614 49.87828 49.88405 49.89056 49.90650 49.91536 49.92822 49.95646 49.97875 66.82236 66.84205 66.85002 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 0.953148 -0.408329 -0.424838 -0.402974 -0.921439 0.605755 0.580479 0.344085 0.312546 -0.855159 0.455658 -0.769056 0.359380 0.425584 0.385634 -0.736196 0.409087 -0.635922 0.311538 -0.657978 0.312552 0.356329 -0.668069 0.357367 0.315581 -0.750729 0.324925 0.421039 -0.00000 -1.79665197e+00 3.30419833e+00 2.53395355e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5666 8.3984 6.4407 11.5269 -85.5887 -70.0151 -72.1717 -11.9640 -4.4661 -1.6010 -9.6635 5.9100 3.7535 -11.9640 -4.4661 -1.6010 -31.6344 104.2390 64.4712 -26.3118 55.0064 62.3638 -7.3016 -5.2479 -11.2250 -0.7278 -2276.6567 -1082.2377 -444.6071 -181.5386 9.3366 -78.3461 -77.4726 -66.7310 18.9916 -516.4943 -327.0167 -330.5800 25.8407 -13.3322 -14.5231 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.5586241 9.861E-9 1.599E-5 -11.7655451,8.3126212,3.4529239,4.4618044,-1.0502735,0.4274103 C01 [X(B1F3H16O8)] 0.4582764 4.0390323 -2.0106731 0.000018778 -0.000055071 -0.000016011 0.000003108 0.000005822 -0.000008584 -0.000001794 0.000013856 -0.000017907 -0.000002775 0.000024941 -0.000019774 0.000027424 0.000005219 0.000017143 -0.000013463 -0.000008840 -0.000008987 -0.000003858 -0.000007880 -0.000009267 -0.000002272 0.000012917 0.000008741 0.000012776 -0.000006371 0.000004094 0.000006055 -0.000041673 0.000030895 0.000007209 0.000030674 -0.000004976 0.000027202 0.000006039 0.000010467 -0.000000449 -0.000004826 -0.000003134 -0.000001566 -0.000012866 -0.000010875 -0.000010679 0.000000047 -0.000001505 -0.000018679 -0.000009549 0.000013754 -0.000016442 0.000020560 0.000012317 -0.000007161 -0.000012565 -0.000001849 -0.000001679 -0.000000546 -0.000001158 0.000008581 0.000002940 -0.000039666 -0.000001101 0.000012207 0.000002407 0.000000293 0.000030825 0.000003758 0.000024770 -0.000018478 -0.000003136 -0.000014637 0.000029817 -0.000009063 -0.000014335 0.000017685 0.000003377 -0.000017105 -0.000008016 0.000013434 -0.000015528 -0.000011238 0.000024453 0.000007327 -0.000015630 0.000011053 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:-.0755,-1.5921,-.1742;-1.1623,-2.4822,-.2543;1.14,-2.2871,-.2476;-.1654,-.6668,-1.2435;-.1442,-.8921,1.1345;.6753,-.3067,1.3704;-1.0076,-.3196,1.2686;1.6694,3.631,.3005;-2.9131,-1.6745,-.4719;-2.2407,.475,1.4243;-2.0498,1.3673,1.0466;1.8606,.5618,1.72;2.557,.2066,1.1236;-2.8569,.0357,.7978;1.6388,1.4362,1.3316;1.161,2.8117,.2503;1.4401,2.3669,-.5812;-3.6882,-1.1055,-.3387;-3.8383,-.6871,-1.196;3.4821,-.5227,-.2775;2.9043,-1.299,-.3272;3.0921,.0921,-.929;1.8532,1.1777,-1.8441;1.9198,1.4407,-2.7707;1.1152,.5457,-1.798;-1.5957,2.9251,.3999;-1.8306,3.6181,1.0293;-.6146,2.9464,.3485; Gaussian 16 GINC-CIBELES2-329 LAMSABHI Optimization 8h2O-BF3/ CONF65 water EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0755,-1.5921,-.1742;-1.1623,-2.4822,-.2543;1.14,-2.2871,-.2476;-.1654,-.6668,-1.2435;-.1442,-.8921,1.1345;.6753,-.3067,1.3704;-1.0076,-.3196,1.2686;1.6694,3.631,.3005;-2.9131,-1.6745,-.4719;-2.2407,.475,1.4243;-2.0498,1.3673,1.0466;1.8606,.5618,1.72;2.557,.2066,1.1236;-2.8569,.0357,.7978;1.6388,1.4362,1.3316;1.161,2.8117,.2503;1.4401,2.3669,-.5812;-3.6882,-1.1055,-.3387;-3.8383,-.6871,-1.196;3.4821,-.5227,-.2775;2.9043,-1.299,-.3272;3.0921,.0921,-.929;1.8532,1.1777,-1.8441;1.9198,1.4407,-2.7707;1.1152,.5457,-1.798;-1.5957,2.9251,.3999;-1.8306,3.6181,1.0293;-.6146,2.9464,.3485; Optimization 8h2O-BF3/ CONF65 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CONF65/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 5 5 6 7 8 9 10 10 11 12 12 13 14 15 16 16 17 18 20 20 22 23 23 26 26 2 3 4 5 6 7 12 10 16 18 11 14 26 13 15 20 18 16 17 28 23 19 21 22 23 24 25 27 28 1.407 1.4021 1.417 1.4857 1.0343 1.0446 1.5105 1.4751 0.9655 0.9707 0.9876 0.9825 1.7467 0.9833 0.9822 1.8305 1.8124 1.8137 0.9834 1.7833 1.7832 0.9657 0.969 0.977 1.8843 0.9656 0.9727 0.9652 0.9827 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 8 15 15 17 9 9 14 13 13 21 20 17 17 17 22 22 24 11 11 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 16 16 16 18 18 18 20 20 20 22 23 23 23 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 15 17 28 17 28 28 14 19 19 21 22 22 23 22 24 25 24 25 25 27 28 28 110.6743 108.7337 108.2134 109.8238 108.6454 110.7393 115.533 114.1723 108.384 106.5457 102.483 106.3385 101.9854 104.0686 103.986 118.2806 106.1572 117.2169 94.9465 106.6609 111.3074 95.1019 104.8439 110.8048 93.2726 93.3262 103.4092 161.5858 101.1044 120.9277 102.9389 125.2883 95.8308 105.9472 109.6102 107.3532 105.1643 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 5 5 10 12 10 12 16 16 5 5 10 12 10 12 16 16 6 7 11 13 14 15 17 28 6 7 11 13 14 15 17 28 12 10 26 20 18 16 23 26 12 10 26 20 18 16 23 26 11 8 4 1 1 4 5 1 11 8 4 1 1 4 5 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 179.3326 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.4684 178.0397 166.5365 167.1104 166.9184 165.414 174.443 179.7791 178.5615 183.4627 173.4664 173.8265 184.8792 183.2542 179.5582 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 11 11 7 7 14 14 6 6 6 13 13 13 6 6 15 15 8 8 8 15 15 15 28 28 28 8 8 15 15 17 17 13 21 20 20 20 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 20 20 22 22 22 5 5 5 5 5 5 10 10 10 10 12 12 12 12 18 18 18 18 26 26 26 26 16 16 16 16 16 16 20 20 20 20 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 22 22 23 23 23 6 7 6 7 6 7 11 14 11 14 13 15 13 15 9 19 9 19 27 28 27 28 8 17 28 8 17 28 21 22 21 22 22 24 25 22 24 25 22 24 25 11 27 11 27 11 27 23 23 17 24 25 171.7256 -61.5824 51.5077 178.1997 -69.1879 57.5041 -87.8558 23.4067 42.2921 153.5546 -19.4551 88.5001 -148.8851 -40.9299 0.827 -105.5094 110.2445 3.9081 -129.1415 -15.9752 122.3599 -124.4739 174.2277 -76.2969 36.1396 -82.201 27.2745 139.711 -19.4974 83.9118 -124.6617 -21.2524 93.8388 -51.4526 -168.8992 -25.6623 -170.9537 71.5997 -132.0752 82.6335 -34.8132 -153.2058 -36.8108 -17.6617 98.7333 83.6282 -159.9768 -38.9857 55.1799 62.5514 -156.1355 -41.8915 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00016 0.00031 0.00107 0.00120 0.00155 0.00221 0.00262 0.00312 0.00419 0.00442 0.00504 0.00538 0.00595 0.00672 0.00711 0.00759 0.00839 0.00947 0.00963 0.00988 0.01050 0.01105 0.01187 0.01282 0.01311 0.01423 0.01484 0.01492 0.01609 0.01684 0.01835 0.02022 0.02106 0.02163 0.02349 0.02411 0.02530 0.02714 0.02992 0.03560 0.04225 0.04389 0.05292 0.05520 0.05806 0.06098 0.06382 0.06632 0.07163 0.07256 0.08290 0.09444 0.10036 0.14510 0.18233 0.19453 0.23951 0.26420 0.28103 0.29731 0.33507 0.38058 0.40612 0.42212 0.42978 0.44338 0.45763 0.46061 0.47494 0.47751 0.48651 0.49798 0.50876 0.52584 0.52617 0.52633 0.52654 0.61924 Angle between quadratic step and forces= 74.35 degrees. 1 2 0.00106637 0.00000088 0.00000081 0.00000034 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.65885 2.64967 2.67767 2.80764 1.95456 1.97406 2.85445 2.78763 1.82444 1.83443 1.86631 1.85670 3.30086 1.85812 1.85606 3.45915 3.42495 3.42745 1.85839 3.37002 3.36982 1.82487 1.83112 1.84627 3.56083 1.82468 1.83817 1.82396 1.85700 1.93163 1.89776 1.88868 1.91679 1.89622 1.93276 2.01643 1.99268 1.89166 1.85957 1.78867 1.85596 1.77998 1.81634 1.81490 2.06439 1.85279 2.04582 1.65713 1.86158 1.94268 1.65984 1.82987 1.93391 1.62791 1.62885 1.80483 2.82020 1.76461 2.11059 1.79662 2.18669 1.67256 1.84913 1.91306 1.87367 1.83546 3.12994 3.14977 3.10738 2.90661 2.91663 2.91327 2.88702 3.04460 3.13774 3.11649 3.20203 3.02756 3.03384 3.22675 3.19839 3.13388 2.99718 -1.07482 0.89898 3.11017 -1.20756 1.00364 -1.53337 0.40852 0.73814 2.68003 -0.33956 1.54462 -2.59854 -0.71436 0.01443 -1.84149 1.92413 0.06821 -2.25394 -0.27882 2.13558 -2.17248 3.04085 -1.33163 0.63076 -1.43468 0.47603 2.43842 -0.34029 1.46454 -2.17576 -0.37092 1.63780 -0.89802 -2.94785 -0.44789 -2.98370 1.24965 -2.30515 1.44223 -0.60760 -2.67395 -0.64247 -0.30825 1.72322 1.45959 -2.79212 -0.68043 0.96307 1.09173 -2.72508 -0.73114 -0.00000 -0.00001 0.00002 0.00003 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -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 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00009 0.00008 0.00018 -0.00040 0.00027 0.00155 -0.00070 0.00003 0.00001 0.00018 0.00003 -0.00113 -0.00008 -0.00000 0.00133 0.00022 0.00017 -0.00004 -0.00044 0.00109 0.00001 0.00001 -0.00001 -0.00061 0.00003 0.00001 0.00002 0.00006 0.00014 0.00002 -0.00012 0.00001 0.00007 -0.00012 0.00014 -0.00024 0.00002 0.00015 0.00029 -0.00012 -0.00023 -0.00068 0.00005 -0.00011 -0.00012 -0.00078 0.00015 0.00009 0.00109 -0.00078 -0.00002 -0.00080 -0.00124 -0.00035 0.00003 0.00011 0.00018 -0.00136 -0.00138 0.00166 0.00077 -0.00003 -0.00048 -0.00068 0.00005 -0.00008 0.00006 -0.00016 -0.00048 0.00015 0.00006 0.00012 0.00076 -0.00013 0.00007 -0.00046 -0.00003 0.00019 -0.00040 0.00061 -0.00020 0.00033 0.00027 0.00019 0.00013 0.00021 0.00015 -0.00055 -0.00050 -0.00050 -0.00045 -0.00070 -0.00092 -0.00052 -0.00073 0.00068 0.00116 0.00100 0.00147 0.00180 0.00135 0.00153 0.00109 -0.00022 -0.00018 0.00106 -0.00056 -0.00052 0.00072 0.00071 0.00074 0.00154 0.00157 0.00072 -0.00051 0.00132 0.00090 -0.00033 0.00150 0.00076 -0.00048 0.00135 -0.00041 -0.00132 -0.00131 -0.00222 -0.00058 -0.00149 -0.00437 -0.00574 0.00314 0.00306 0.00436 -0.00007 -0.00009 0.00008 0.00018 -0.00040 0.00027 0.00155 -0.00070 0.00003 0.00001 0.00018 0.00003 -0.00113 -0.00008 -0.00000 0.00133 0.00022 0.00017 -0.00004 -0.00044 0.00109 0.00001 0.00001 -0.00001 -0.00061 0.00003 0.00001 0.00002 0.00006 0.00014 0.00002 -0.00012 0.00001 0.00007 -0.00012 0.00014 -0.00024 0.00002 0.00015 0.00029 -0.00012 -0.00023 -0.00068 0.00005 -0.00011 -0.00012 -0.00078 0.00015 0.00009 0.00109 -0.00078 -0.00002 -0.00080 -0.00124 -0.00035 0.00003 0.00011 0.00018 -0.00136 -0.00138 0.00166 0.00077 -0.00003 -0.00048 -0.00068 0.00005 -0.00008 0.00006 -0.00016 -0.00048 0.00015 0.00006 0.00012 0.00076 -0.00013 0.00007 -0.00046 -0.00003 0.00019 -0.00040 0.00061 -0.00020 0.00033 0.00027 0.00019 0.00013 0.00021 0.00015 -0.00055 -0.00050 -0.00050 -0.00045 -0.00070 -0.00092 -0.00052 -0.00073 0.00068 0.00116 0.00100 0.00147 0.00180 0.00135 0.00153 0.00109 -0.00022 -0.00018 0.00106 -0.00056 -0.00052 0.00072 0.00071 0.00074 0.00154 0.00157 0.00072 -0.00051 0.00132 0.00090 -0.00033 0.00150 0.00076 -0.00048 0.00135 -0.00041 -0.00132 -0.00131 -0.00222 -0.00058 -0.00149 -0.00437 -0.00574 0.00314 0.00306 0.00436 2.65878 2.64958 2.67776 2.80782 1.95416 1.97433 2.85601 2.78693 1.82447 1.83444 1.86649 1.85673 3.29973 1.85804 1.85606 3.46048 3.42517 3.42762 1.85835 3.36958 3.37092 1.82488 1.83113 1.84626 3.56022 1.82470 1.83818 1.82398 1.85705 1.93177 1.89778 1.88856 1.91679 1.89629 1.93265 2.01657 1.99244 1.89168 1.85973 1.78895 1.85583 1.77975 1.81566 1.81495 2.06428 1.85268 2.04504 1.65728 1.86167 1.94377 1.65906 1.82985 1.93311 1.62667 1.62850 1.80486 2.82031 1.76479 2.10923 1.79524 2.18836 1.67333 1.84909 1.91258 1.87299 1.83551 3.12987 3.14983 3.10722 2.90613 2.91678 2.91334 2.88714 3.04536 3.13760 3.11655 3.20157 3.02753 3.03403 3.22635 3.19900 3.13368 2.99751 -1.07455 0.89917 3.11030 -1.20734 1.00378 -1.53392 0.40802 0.73764 2.67958 -0.34026 1.54370 -2.59905 -0.71510 0.01512 -1.84033 1.92513 0.06968 -2.25215 -0.27747 2.13712 -2.17139 3.04063 -1.33181 0.63182 -1.43524 0.47551 2.43914 -0.33959 1.46527 -2.17421 -0.36935 1.63852 -0.89853 -2.94653 -0.44699 -2.98404 1.25115 -2.30439 1.44175 -0.60625 -2.67436 -0.64379 -0.30956 1.72100 1.45900 -2.79361 -0.68480 0.95733 1.09487 -2.72202 -0.72678 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000007 0.004473 0.001066 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.445770e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 943.6517358727 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) -0.0298276770 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.407002 0.000000 1.402144 2.310562 0.000000 1.416964 2.295225 2.306805 0.000000 1.485737 2.343892 2.346375 2.388765 0.000000 2.145215 3.278601 2.599272 2.769346 1.034309 0.000000 2.137691 2.649535 3.283649 2.672229 1.044626 1.685990 0.000000 5.527253 6.759936 5.966911 4.921485 4.943909 4.199775 4.869344 0.000000 2.854349 1.940423 4.105320 3.026696 3.295442 4.259312 2.914828 7.052922 0.000000 3.393518 3.567317 4.674789 3.567631 2.519561 3.019353 1.475148 5.148942 2.944198 0.000000 3.761168 4.159209 5.020450 3.596317 2.957035 3.214512 1.995296 4.417351 3.507709 0.987609 0.000000 3.460695 4.722516 3.536584 3.794358 2.544774 1.510511 3.034385 3.386936 5.709172 4.112854 4.048921 0.000000 3.442394 4.791808 3.179109 3.711855 2.916068 1.966045 3.606156 3.632055 6.000559 4.814569 4.751409 0.983274 0.000000 3.366110 3.212259 4.739624 3.450356 2.886749 3.594663 1.941128 5.801794 2.130742 0.982524 1.576916 4.835586 5.426441 0.000000 3.791710 5.070994 4.075011 3.782713 2.939160 1.991885 3.176525 2.425074 5.800782 3.997840 3.700219 0.982184 1.548655 4.738991 0.000000 4.593814 5.803271 5.123139 4.011351 4.025350 3.348926 3.942736 0.965453 6.102966 4.290689 3.609651 2.777033 3.081972 4.914257 1.813727 0.000000 4.258760 5.513038 4.675612 3.495711 4.009320 3.397370 4.078091 1.558082 5.941054 4.598914 3.978536 2.954806 2.970001 5.079501 2.136424 0.983418 0.000000 3.649026 2.878019 4.971582 3.663551 3.843980 4.753857 3.222842 7.179562 0.970741 2.775157 3.273869 6.148825 6.546974 1.812405 6.134086 6.261482 6.198120 0.000000 4.002697 3.357137 5.314444 3.673290 4.372633 5.206115 3.771241 7.156791 1.534661 3.281623 3.528282 6.522353 6.861456 2.336802 6.394976 6.271082 6.129224 0.965679 0.000000 3.716314 5.040851 2.932438 3.775994 3.908913 3.261976 4.752775 4.568677 6.501008 6.053203 5.993920 2.792016 1.830502 6.453773 3.134333 4.096897 3.551294 7.194213 7.379631 0.000000 2.998107 4.235815 2.023678 3.265314 3.405129 2.972375 4.336874 5.120858 5.831306 5.717086 5.791313 2.956834 2.119477 6.019842 3.440075 4.502286 3.955639 6.595355 6.825821 0.968986 0.000000 3.666103 5.018165 3.152051 3.359494 3.962316 3.359704 4.669764 4.007417 6.276356 5.841515 5.654076 2.958824 2.124335 6.194858 3.004824 3.537867 2.832819 6.910550 6.979208 0.977001 1.527270 0.000000 3.765671 5.001517 3.880949 2.799552 4.140666 3.731484 4.484984 3.263681 5.721518 5.285481 4.860642 3.616940 3.200878 5.519906 3.193358 2.745135 1.783235 6.179543 6.024216 2.828174 3.088587 1.884308 0.000000 4.463321 5.587533 4.568419 3.334931 4.995236 4.663856 5.290058 3.780532 6.192407 5.986706 5.507750 4.576367 4.134654 6.125813 4.111929 3.403254 2.425320 6.621758 6.337436 3.537244 3.800797 2.566147 0.965577 0.000000 2.936806 4.091216 3.229414 1.848639 3.500345 3.310424 3.828697 3.772151 4.786961 4.652939 4.334017 3.596158 3.275625 4.772397 3.295612 3.054848 2.214248 5.284759 5.139976 3.009274 2.960934 2.206628 0.972718 1.547459 0.000000 4.800566 5.463933 5.922007 4.200971 4.149356 4.067353 3.410065 3.341947 4.863321 2.732853 1.746740 4.390188 5.015847 3.177694 3.680550 2.763022 3.238868 4.601047 4.541387 6.174912 6.214562 5.636232 4.470336 4.961335 4.223801 0.000000 5.628071 6.269624 6.732524 5.128270 4.816333 4.669041 4.029935 3.575100 5.606881 3.194290 2.261502 4.841849 5.558671 3.733723 4.109621 3.194806 3.854488 5.256820 5.245706 6.861402 6.959676 6.364049 5.270951 5.766021 5.109842 0.965201 0.000000 4.600185 5.489344 5.551871 3.973840 3.946231 3.645601 3.415815 2.384807 5.225801 3.147922 2.245146 3.700512 4.262177 3.701656 2.885239 1.783339 2.328508 5.131969 5.097081 5.404520 5.555341 4.849582 3.745114 4.291830 3.655458 0.982680 1.547093 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:.5818,-1.5009,-.0253;1.8775,-2.0442,.0501;-.37,-2.5142,-.2086;.3118,-.7996,1.176;.53,-.5838,-1.193;-.4085,-.2228,-1.4351;1.1882,.2251,-1.1311;-2.6167,3.0053,.0952;3.2834,-.8258,.6016;2.1325,1.352,-1.0112;1.6551,2.0687,-.5275;-1.7722,.3213,-1.7901;-2.3701,-.3199,-1.345;2.8059,.9995,-.3885;-1.8525,1.1365,-1.2481;-1.8901,2.3697,.0813;-2.0812,1.7199,.7943;3.8585,-.0455,.6529;3.8137,.2345,1.576;-3.1305,-1.5251,-.196;-2.3508,-2.1004,-.1954;-2.9916,-.9544,.5848;-2.2063,.2526,1.8;-2.4153,.3122,2.7408;-1.3108,-.1238,1.7484;.7077,3.2876,.2895;.7674,4.1216,-.1927;-.2353,3.0193,.223; 0.6137963 0.4947580 0.3498075 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= 1.74D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.558624135702 -936.558624136 1 9.335141358601e+02 -4.107148721170e+03 1.293442613177e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8723 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 84 IRICut= 210 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.96D-14 1.15D-09 XBig12= 3.95D+01 9.98D-01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.96D-14 1.15D-09 XBig12= 1.83D+00 1.30D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 2.58D-02 2.29D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 9.69D-05 1.13D-03. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 1.98D-07 3.76D-05. 56 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 2.36D-10 1.08D-06. 6 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 1.96D-13 3.71D-08. 3 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 2.39D-16 2.61D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 485 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 108.131 0.886 106.745 0.920 0.437 98.846 101.117 0.250 100.560 0.579 0.936 93.510 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT15123S Fri May 5 12:06:23 2023 -24.65652 -24.65622 -24.65614 -19.16133 -19.14111 -19.13491 -19.13369 -19.12808 -19.12592 -19.12579 -19.12430 -6.87479 -1.21342 -1.17022 -1.16824 -1.06210 -1.03497 -1.02583 -1.02272 -1.01930 -1.01377 -1.00407 -1.00321 -0.59763 -0.57907 -0.55728 -0.54829 -0.54454 -0.53815 -0.53347 -0.53312 -0.53145 -0.52545 -0.51258 -0.50370 -0.43979 -0.43517 -0.43428 -0.43228 -0.42151 -0.41659 -0.40867 -0.40582 -0.40375 -0.39856 -0.38742 -0.38159 -0.37962 -0.37215 -0.33748 -0.33580 -0.33195 -0.33167 -0.32663 -0.32385 -0.32145 -0.00472 0.01807 0.02459 0.03294 0.05856 0.06437 0.07532 0.08827 0.09875 0.10650 0.11535 0.12021 0.12942 0.13560 0.14152 0.14776 0.15283 0.15664 0.16260 0.16618 0.16814 0.17549 0.18059 0.19241 0.19509 0.19924 0.20433 0.20822 0.21635 0.21995 0.22564 0.23378 0.23855 0.24287 0.25191 0.25483 0.25665 0.26189 0.26629 0.27171 0.27516 0.27657 0.28315 0.28515 0.29219 0.29686 0.29965 0.30318 0.31087 0.31692 0.33923 0.34393 0.34978 0.35846 0.36369 0.37080 0.37589 0.40155 0.42602 0.43200 0.44933 0.45669 0.46314 0.47077 0.48417 0.50381 0.51527 0.51789 0.52620 0.53025 0.53596 0.54795 0.55454 0.56220 0.56866 0.57979 0.58951 0.60140 0.60989 0.62418 0.63731 0.64723 0.65113 0.65841 0.66570 0.69748 0.70880 0.78273 0.93215 0.95399 0.96069 0.96343 0.97284 0.98094 0.99259 0.99464 0.99759 1.01112 1.01456 1.02926 1.04051 1.04317 1.05753 1.06633 1.08115 1.08281 1.08954 1.09222 1.10562 1.11899 1.12487 1.14315 1.15049 1.17034 1.23149 1.24956 1.25881 1.27189 1.27445 1.28709 1.28928 1.30220 1.30958 1.32023 1.32545 1.33083 1.35625 1.35758 1.36705 1.37255 1.38021 1.39127 1.39856 1.40559 1.40805 1.41512 1.44928 1.45579 1.45946 1.46568 1.47971 1.48656 1.49894 1.52702 1.55183 1.55700 1.56603 1.57870 1.59910 1.61405 1.62116 1.62280 1.63326 1.66047 1.66661 1.68741 1.69719 1.70988 1.74248 1.74513 1.78211 1.79338 1.83529 1.85068 1.87139 1.97782 2.00259 2.02263 2.02823 2.03416 2.04635 2.10332 2.10746 2.14877 2.19616 2.22875 2.24852 2.26847 2.26992 2.30074 2.31021 2.34786 2.35291 2.37784 2.38229 2.41550 2.43526 2.49200 2.55140 2.57238 2.58662 2.62343 2.66006 2.68254 2.69803 2.70638 2.71884 2.73849 2.77657 2.79362 2.80963 2.82955 2.90472 2.93886 3.06550 3.08323 3.09319 3.09743 3.11347 3.11841 3.13294 3.13785 3.14882 3.15703 3.16106 3.17050 3.18681 3.19188 3.23399 3.27175 3.30099 3.31315 3.31741 3.32713 3.33631 3.34322 3.35521 3.46510 3.59894 3.65769 3.69253 3.70185 3.71285 3.73313 3.73808 3.77627 3.79467 3.80350 3.81448 3.82426 3.83315 3.84284 3.88036 3.89012 3.90007 3.90912 3.91426 3.92352 3.93453 3.94041 3.94452 3.95008 3.96800 4.08168 4.23573 4.24582 4.38316 4.64463 4.65730 4.99258 5.00461 5.01284 5.02438 5.03472 5.03843 5.06176 5.10873 5.35325 5.36808 5.40161 5.41132 5.42480 5.45758 5.47043 5.56146 5.62023 5.63676 5.64976 5.65859 5.68739 5.71035 5.71644 5.79546 6.30596 6.32878 6.36900 6.40534 6.43498 6.45234 6.49284 6.63384 6.66665 14.54614 49.87827 49.88405 49.89056 49.90650 49.91536 49.92822 49.95646 49.97876 66.82236 66.84205 66.85002 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 0.953148 -0.408329 -0.424838 -0.402974 -0.921439 0.605755 0.580480 0.344084 0.312546 -0.855159 0.455658 -0.769055 0.359380 0.425584 0.385634 -0.736194 0.409086 -0.635923 0.311539 -0.657977 0.312551 0.356328 -0.668070 0.357367 0.315581 -0.750730 0.324926 0.421040 -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 0.953148 -0.408329 -0.424838 -0.402974 0.264795 0.026084 -0.024041 0.016976 -0.011838 0.010903 0.004878 -0.004765 -0.00000 -1.79665339e+00 3.30419839e+00 2.53395211e+00 1.08130565e+02 8.86397445e-01 1.06745401e+02 9.20308412e-01 4.37337931e-01 9.88463258e+01 -16.5491 -13.2649 0.0005 0.0007 0.0012 5.4213 21.9362 28.1165 46.6574 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 13.5391 27.5306 46.3220 54.1790 59.7228 70.9610 77.4925 93.4031 98.6272 109.7879 133.9381 139.3319 170.2965 179.4258 189.2865 196.4670 201.0291 206.8562 225.0612 245.1834 256.6318 262.8594 274.4186 283.2221 291.4686 302.0072 312.0964 355.6769 365.9414 374.7855 415.1357 449.4611 466.4902 478.2957 496.4177 506.7593 512.6931 545.3588 575.6082 613.1211 664.1055 686.9632 711.3750 739.0401 765.9179 812.1668 824.6774 841.5881 948.0991 983.6063 1014.3406 1085.6776 1176.2732 1353.0912 1583.6916 1602.2173 1609.8737 1618.2112 1635.4548 1641.2619 1673.1747 1767.8128 2238.6570 2503.8307 3331.6197 3410.6673 3439.0642 3442.1612 3455.9958 3491.2091 3568.5182 3669.7047 3706.6661 3762.3632 3827.1010 3829.5294 3833.3296 3834.3578 5.4292 6.7014 5.4461 7.4501 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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 -936.5586241 7.757E-9 1.6E-5 0.2090453 0.2330423 -936.3255818 -936.3246376 -936.4035279 -11.7655459,8.3126211,3.4529248,4.4618035,-1.0502635,0.4274198 C01 [X(B1F3H16O8)] 0.4582779 4.0390326 -2.0106718 2.3142989 -0.0104041 0.0041843 0.0493008 2.3318686 0.0392382 -0.0516794 0.089607 2.3836994 -1.1681039 -0.3249333 -0.0521709 -0.3266734 -0.9039064 -0.0367744 -0.0638404 -0.0480653 -0.5966649 -1.2302729 0.278666 0.0471466 0.2648547 -0.7912673 -0.0295297 0.064803 -0.0458848 -0.595659 -0.6649802 -0.0637671 0.0185725 -0.0800397 -0.9545383 0.3879667 0.0506258 0.3609077 -1.0716091 -1.6712857 0.0302746 -0.0290781 0.039127 -1.2434858 -0.3964047 -0.0219897 -0.4090637 -1.179889 1.2595428 0.6308911 0.28948 0.6369886 0.799343 0.157093 0.2846419 0.1495364 0.4624365 1.4267842 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0.000029832 -0.000009087 -0.000014420 0.000017595 0.000003387 -0.000017308 -0.000008100 0.000013365 -0.000015577 -0.000011178 0.000024558 0.000007587 -0.000015644 0.000011024 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:-.0755,-1.5921,-.1742;-1.1623,-2.4822,-.2543;1.14,-2.2871,-.2476;-.1654,-.6668,-1.2435;-.1442,-.8921,1.1345;.6753,-.3067,1.3704;-1.0076,-.3196,1.2686;1.6694,3.631,.3005;-2.9131,-1.6745,-.4719;-2.2407,.475,1.4243;-2.0498,1.3673,1.0466;1.8606,.5618,1.72;2.557,.2066,1.1236;-2.8569,.0357,.7978;1.6388,1.4362,1.3316;1.161,2.8117,.2503;1.4401,2.3669,-.5812;-3.6882,-1.1055,-.3387;-3.8383,-.6871,-1.196;3.4821,-.5227,-.2775;2.9043,-1.299,-.3272;3.0921,.0921,-.929;1.8532,1.1777,-1.8441;1.9198,1.4407,-2.7707;1.1152,.5457,-1.798;-1.5957,2.9251,.3999;-1.8306,3.6181,1.0293;-.6146,2.9464,.3485; Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0755,-1.5921,-.1742;-1.1623,-2.4822,-.2543;1.14,-2.2871,-.2476;-.1654,-.6668,-1.2435;-.1442,-.8921,1.1345;.6753,-.3067,1.3704;-1.0076,-.3196,1.2686;1.6694,3.631,.3005;-2.9131,-1.6745,-.4719;-2.2407,.475,1.4243;-2.0498,1.3673,1.0466;1.8606,.5618,1.72;2.557,.2066,1.1236;-2.8569,.0357,.7978;1.6388,1.4362,1.3316;1.161,2.8117,.2503;1.4401,2.3669,-.5812;-3.6882,-1.1055,-.3387;-3.8383,-.6871,-1.196;3.4821,-.5227,-.2775;2.9043,-1.299,-.3272;3.0921,.0921,-.929;1.8532,1.1777,-1.8441;1.9198,1.4407,-2.7707;1.1152,.5457,-1.798;-1.5957,2.9251,.3999;-1.8306,3.6181,1.0293;-.6146,2.9464,.3485; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 8h2O-BF3/ CONF65 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 943.6517358727 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) -0.0298276770 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.407002 0.000000 1.402144 2.310562 0.000000 1.416964 2.295225 2.306805 0.000000 1.485737 2.343892 2.346375 2.388765 0.000000 2.145215 3.278601 2.599272 2.769346 1.034309 0.000000 2.137691 2.649535 3.283649 2.672229 1.044626 1.685990 0.000000 5.527253 6.759936 5.966911 4.921485 4.943909 4.199775 4.869344 0.000000 2.854349 1.940423 4.105320 3.026696 3.295442 4.259312 2.914828 7.052922 0.000000 3.393518 3.567317 4.674789 3.567631 2.519561 3.019353 1.475148 5.148942 2.944198 0.000000 3.761168 4.159209 5.020450 3.596317 2.957035 3.214512 1.995296 4.417351 3.507709 0.987609 0.000000 3.460695 4.722516 3.536584 3.794358 2.544774 1.510511 3.034385 3.386936 5.709172 4.112854 4.048921 0.000000 3.442394 4.791808 3.179109 3.711855 2.916068 1.966045 3.606156 3.632055 6.000559 4.814569 4.751409 0.983274 0.000000 3.366110 3.212259 4.739624 3.450356 2.886749 3.594663 1.941128 5.801794 2.130742 0.982524 1.576916 4.835586 5.426441 0.000000 3.791710 5.070994 4.075011 3.782713 2.939160 1.991885 3.176525 2.425074 5.800782 3.997840 3.700219 0.982184 1.548655 4.738991 0.000000 4.593814 5.803271 5.123139 4.011351 4.025350 3.348926 3.942736 0.965453 6.102966 4.290689 3.609651 2.777033 3.081972 4.914257 1.813727 0.000000 4.258760 5.513038 4.675612 3.495711 4.009320 3.397370 4.078091 1.558082 5.941054 4.598914 3.978536 2.954806 2.970001 5.079501 2.136424 0.983418 0.000000 3.649026 2.878019 4.971582 3.663551 3.843980 4.753857 3.222842 7.179562 0.970741 2.775157 3.273869 6.148825 6.546974 1.812405 6.134086 6.261482 6.198120 0.000000 4.002697 3.357137 5.314444 3.673290 4.372633 5.206115 3.771241 7.156791 1.534661 3.281623 3.528282 6.522353 6.861456 2.336802 6.394976 6.271082 6.129224 0.965679 0.000000 3.716314 5.040851 2.932438 3.775994 3.908913 3.261976 4.752775 4.568677 6.501008 6.053203 5.993920 2.792016 1.830502 6.453773 3.134333 4.096897 3.551294 7.194213 7.379631 0.000000 2.998107 4.235815 2.023678 3.265314 3.405129 2.972375 4.336874 5.120858 5.831306 5.717086 5.791313 2.956834 2.119477 6.019842 3.440075 4.502286 3.955639 6.595355 6.825821 0.968986 0.000000 3.666103 5.018165 3.152051 3.359494 3.962316 3.359704 4.669764 4.007417 6.276356 5.841515 5.654076 2.958824 2.124335 6.194858 3.004824 3.537867 2.832819 6.910550 6.979208 0.977001 1.527270 0.000000 3.765671 5.001517 3.880949 2.799552 4.140666 3.731484 4.484984 3.263681 5.721518 5.285481 4.860642 3.616940 3.200878 5.519906 3.193358 2.745135 1.783235 6.179543 6.024216 2.828174 3.088587 1.884308 0.000000 4.463321 5.587533 4.568419 3.334931 4.995236 4.663856 5.290058 3.780532 6.192407 5.986706 5.507750 4.576367 4.134654 6.125813 4.111929 3.403254 2.425320 6.621758 6.337436 3.537244 3.800797 2.566147 0.965577 0.000000 2.936806 4.091216 3.229414 1.848639 3.500345 3.310424 3.828697 3.772151 4.786961 4.652939 4.334017 3.596158 3.275625 4.772397 3.295612 3.054848 2.214248 5.284759 5.139976 3.009274 2.960934 2.206628 0.972718 1.547459 0.000000 4.800566 5.463933 5.922007 4.200971 4.149356 4.067353 3.410065 3.341947 4.863321 2.732853 1.746740 4.390188 5.015847 3.177694 3.680550 2.763022 3.238868 4.601047 4.541387 6.174912 6.214562 5.636232 4.470336 4.961335 4.223801 0.000000 5.628071 6.269624 6.732524 5.128270 4.816333 4.669041 4.029935 3.575100 5.606881 3.194290 2.261502 4.841849 5.558671 3.733723 4.109621 3.194806 3.854488 5.256820 5.245706 6.861402 6.959676 6.364049 5.270951 5.766021 5.109842 0.965201 0.000000 4.600185 5.489344 5.551871 3.973840 3.946231 3.645601 3.415815 2.384807 5.225801 3.147922 2.245146 3.700512 4.262177 3.701656 2.885239 1.783339 2.328508 5.131969 5.097081 5.404520 5.555341 4.849582 3.745114 4.291830 3.655458 0.982680 1.547093 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:.5818,-1.5009,-.0253;1.8775,-2.0442,.0501;-.37,-2.5142,-.2086;.3118,-.7996,1.176;.53,-.5838,-1.193;-.4085,-.2228,-1.4351;1.1882,.2251,-1.1311;-2.6167,3.0053,.0952;3.2834,-.8258,.6016;2.1325,1.352,-1.0112;1.6551,2.0687,-.5275;-1.7722,.3213,-1.7901;-2.3701,-.3199,-1.345;2.8059,.9995,-.3885;-1.8525,1.1365,-1.2481;-1.8901,2.3697,.0813;-2.0812,1.7199,.7943;3.8585,-.0455,.6529;3.8137,.2345,1.576;-3.1305,-1.5251,-.196;-2.3508,-2.1004,-.1954;-2.9916,-.9544,.5848;-2.2063,.2526,1.8;-2.4153,.3122,2.7408;-1.3108,-.1238,1.7484;.7077,3.2876,.2895;.7674,4.1216,-.1927;-.2353,3.0193,.223; 0.6137963 0.4947580 0.3498075 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= 1.74D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.558624135727 -936.558624135698 0.000000000030 -936.558624136 2 9.335141409391e+02 -4.107148729844e+03 1.293442616772e+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. PT316.100S Fri May 5 12:07:04 2023 -24.65652 -24.65622 -24.65614 -19.16133 -19.14111 -19.13491 -19.13369 -19.12808 -19.12592 -19.12579 -19.12430 -6.87479 -1.21342 -1.17022 -1.16824 -1.06210 -1.03497 -1.02583 -1.02272 -1.01930 -1.01377 -1.00408 -1.00321 -0.59763 -0.57907 -0.55728 -0.54829 -0.54454 -0.53815 -0.53347 -0.53312 -0.53145 -0.52545 -0.51258 -0.50370 -0.43979 -0.43517 -0.43428 -0.43228 -0.42151 -0.41659 -0.40867 -0.40582 -0.40375 -0.39856 -0.38742 -0.38159 -0.37962 -0.37215 -0.33748 -0.33580 -0.33195 -0.33167 -0.32663 -0.32385 -0.32145 -0.00472 0.01807 0.02459 0.03294 0.05856 0.06437 0.07532 0.08827 0.09875 0.10650 0.11535 0.12021 0.12942 0.13560 0.14152 0.14776 0.15283 0.15664 0.16260 0.16618 0.16814 0.17549 0.18059 0.19241 0.19509 0.19924 0.20433 0.20822 0.21635 0.21995 0.22564 0.23378 0.23855 0.24287 0.25191 0.25483 0.25665 0.26189 0.26629 0.27171 0.27516 0.27657 0.28315 0.28515 0.29219 0.29686 0.29965 0.30318 0.31087 0.31692 0.33923 0.34393 0.34978 0.35846 0.36369 0.37080 0.37589 0.40155 0.42602 0.43200 0.44933 0.45669 0.46314 0.47077 0.48417 0.50381 0.51527 0.51789 0.52620 0.53025 0.53596 0.54795 0.55454 0.56220 0.56866 0.57979 0.58951 0.60140 0.60989 0.62418 0.63731 0.64723 0.65113 0.65841 0.66570 0.69748 0.70880 0.78273 0.93215 0.95399 0.96069 0.96343 0.97284 0.98094 0.99259 0.99464 0.99759 1.01112 1.01456 1.02926 1.04051 1.04317 1.05753 1.06633 1.08115 1.08281 1.08954 1.09222 1.10562 1.11899 1.12487 1.14315 1.15049 1.17034 1.23149 1.24956 1.25881 1.27189 1.27445 1.28709 1.28928 1.30220 1.30958 1.32023 1.32545 1.33083 1.35625 1.35758 1.36705 1.37255 1.38021 1.39127 1.39856 1.40559 1.40805 1.41512 1.44928 1.45579 1.45946 1.46568 1.47971 1.48656 1.49894 1.52702 1.55183 1.55700 1.56603 1.57870 1.59910 1.61405 1.62116 1.62280 1.63326 1.66047 1.66661 1.68741 1.69719 1.70988 1.74248 1.74513 1.78211 1.79338 1.83529 1.85068 1.87139 1.97782 2.00259 2.02263 2.02823 2.03416 2.04635 2.10332 2.10746 2.14877 2.19616 2.22875 2.24852 2.26847 2.26992 2.30074 2.31021 2.34786 2.35291 2.37784 2.38229 2.41550 2.43526 2.49200 2.55140 2.57238 2.58662 2.62343 2.66006 2.68254 2.69803 2.70638 2.71884 2.73849 2.77657 2.79362 2.80963 2.82955 2.90473 2.93886 3.06550 3.08323 3.09319 3.09743 3.11347 3.11841 3.13294 3.13785 3.14882 3.15703 3.16106 3.17050 3.18681 3.19188 3.23399 3.27175 3.30099 3.31315 3.31741 3.32713 3.33631 3.34322 3.35521 3.46510 3.59894 3.65769 3.69253 3.70185 3.71285 3.73313 3.73808 3.77627 3.79467 3.80350 3.81448 3.82426 3.83315 3.84284 3.88036 3.89013 3.90007 3.90912 3.91426 3.92352 3.93453 3.94041 3.94452 3.95008 3.96800 4.08168 4.23573 4.24582 4.38316 4.64463 4.65730 4.99258 5.00461 5.01285 5.02438 5.03472 5.03843 5.06176 5.10873 5.35325 5.36808 5.40161 5.41132 5.42480 5.45758 5.47043 5.56146 5.62023 5.63676 5.64976 5.65859 5.68739 5.71034 5.71644 5.79546 6.30596 6.32878 6.36900 6.40534 6.43498 6.45234 6.49284 6.63384 6.66665 14.54614 49.87827 49.88405 49.89056 49.90650 49.91536 49.92822 49.95646 49.97875 66.82236 66.84205 66.85002 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 0.953148 -0.408329 -0.424838 -0.402974 -0.921439 0.605755 0.580479 0.344085 0.312546 -0.855159 0.455658 -0.769056 0.359380 0.425584 0.385634 -0.736195 0.409087 -0.635923 0.311538 -0.657977 0.312552 0.356329 -0.668069 0.357367 0.315581 -0.750730 0.324926 0.421039 -0.00000 -4.5666 8.3984 6.4407 11.5269 -85.5887 -70.0151 -72.1717 -11.9640 -4.4661 -1.6010 -9.6635 5.9100 3.7535 -11.9640 -4.4661 -1.6010 -31.6343 104.2390 64.4712 -26.3118 55.0064 62.3638 -7.3015 -5.2479 -11.2250 -0.7278 -2276.6567 -1082.2375 -444.6071 -181.5385 9.3366 -78.3460 -77.4726 -66.7310 18.9916 -516.4943 -327.0167 -330.5800 25.8407 -13.3322 -14.5231 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-329 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF65 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5586241 RMSD=6.775e-09 Dipole=0.4582767,4.0390324,-2.0106727 Quadrupole=-11.7655447,8.3126211,3.4529236,4.4618041,-1.050271,0.4274138 PG=C01 [X(B1F3H16O8)] 0 -0.0755453705 -1.5921192807 -0.1742066646 0 -1.1622719246 -2.4822100143 -0.2543213737 0 1.1400274972 -2.287100086 -0.2476458036 0 -0.1653996841 -0.6667934625 -1.2435457834 0 -0.1441577457 -0.8920806317 1.134476783 0 0.675255843 -0.3066926393 1.370436596 0 -1.0076072784 -0.3196258017 1.2686186371 0 1.66935592 3.630956258 0.3004852705 0 -2.9131288783 -1.674504916 -0.4719313668 0 -2.2406655983 0.474966541 1.4243465159 0 -2.0498047118 1.3673109694 1.0466364863 0 1.8606250615 0.5618202096 1.7200478322 0 2.5570029122 0.2065860279 1.123646166 0 -2.8569488791 0.0356726465 0.7977928506 0 1.6387842496 1.4362094621 1.3315696001 0 1.1609592656 2.8117420734 0.2502752803 0 1.440141844 2.3669338349 -0.5811771486 0 -3.6882343556 -1.1054782687 -0.3386715764 0 -3.838325971 -0.6871093365 -1.1959793056 0 3.4820742817 -0.5226959713 -0.2774710546 0 2.9042718305 -1.2989745998 -0.327172609 0 3.0921071086 0.0920949731 -0.9289996184 0 1.8532299191 1.1776559745 -1.8440714222 0 1.9197705198 1.4406909607 -2.7707448595 0 1.1151615284 0.5457470055 -1.7979598927 0 -1.5956791849 2.9250719236 0.3999134889 0 -1.8306473665 3.6181020892 1.0292873943 0 -0.6145750484 2.9463720269 0.348521509 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0755,-1.5921,-.1742;-1.1623,-2.4822,-.2543;1.14,-2.2871,-.2476;-.1654,-.6668,-1.2435;-.1442,-.8921,1.1345;.6753,-.3067,1.3704;-1.0076,-.3196,1.2686;1.6694,3.631,.3005;-2.9131,-1.6745,-.4719;-2.2407,.475,1.4243;-2.0498,1.3673,1.0466;1.8606,.5618,1.72;2.557,.2066,1.1236;-2.8569,.0357,.7978;1.6388,1.4362,1.3316;1.161,2.8117,.2503;1.4401,2.3669,-.5812;-3.6882,-1.1055,-.3387;-3.8383,-.6871,-1.196;3.4821,-.5227,-.2775;2.9043,-1.299,-.3272;3.0921,.0921,-.929;1.8532,1.1777,-1.8441;1.9198,1.4407,-2.7707;1.1152,.5457,-1.798;-1.5957,2.9251,.3999;-1.8306,3.6181,1.0293;-.6146,2.9464,.3485; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 8h2O-BF3/ CONF65 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 943.6517358727 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) -0.0298276770 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.407002 0.000000 1.402144 2.310562 0.000000 1.416964 2.295225 2.306805 0.000000 1.485737 2.343892 2.346375 2.388765 0.000000 2.145215 3.278601 2.599272 2.769346 1.034309 0.000000 2.137691 2.649535 3.283649 2.672229 1.044626 1.685990 0.000000 5.527253 6.759936 5.966911 4.921485 4.943909 4.199775 4.869344 0.000000 2.854349 1.940423 4.105320 3.026696 3.295442 4.259312 2.914828 7.052922 0.000000 3.393518 3.567317 4.674789 3.567631 2.519561 3.019353 1.475148 5.148942 2.944198 0.000000 3.761168 4.159209 5.020450 3.596317 2.957035 3.214512 1.995296 4.417351 3.507709 0.987609 0.000000 3.460695 4.722516 3.536584 3.794358 2.544774 1.510511 3.034385 3.386936 5.709172 4.112854 4.048921 0.000000 3.442394 4.791808 3.179109 3.711855 2.916068 1.966045 3.606156 3.632055 6.000559 4.814569 4.751409 0.983274 0.000000 3.366110 3.212259 4.739624 3.450356 2.886749 3.594663 1.941128 5.801794 2.130742 0.982524 1.576916 4.835586 5.426441 0.000000 3.791710 5.070994 4.075011 3.782713 2.939160 1.991885 3.176525 2.425074 5.800782 3.997840 3.700219 0.982184 1.548655 4.738991 0.000000 4.593814 5.803271 5.123139 4.011351 4.025350 3.348926 3.942736 0.965453 6.102966 4.290689 3.609651 2.777033 3.081972 4.914257 1.813727 0.000000 4.258760 5.513038 4.675612 3.495711 4.009320 3.397370 4.078091 1.558082 5.941054 4.598914 3.978536 2.954806 2.970001 5.079501 2.136424 0.983418 0.000000 3.649026 2.878019 4.971582 3.663551 3.843980 4.753857 3.222842 7.179562 0.970741 2.775157 3.273869 6.148825 6.546974 1.812405 6.134086 6.261482 6.198120 0.000000 4.002697 3.357137 5.314444 3.673290 4.372633 5.206115 3.771241 7.156791 1.534661 3.281623 3.528282 6.522353 6.861456 2.336802 6.394976 6.271082 6.129224 0.965679 0.000000 3.716314 5.040851 2.932438 3.775994 3.908913 3.261976 4.752775 4.568677 6.501008 6.053203 5.993920 2.792016 1.830502 6.453773 3.134333 4.096897 3.551294 7.194213 7.379631 0.000000 2.998107 4.235815 2.023678 3.265314 3.405129 2.972375 4.336874 5.120858 5.831306 5.717086 5.791313 2.956834 2.119477 6.019842 3.440075 4.502286 3.955639 6.595355 6.825821 0.968986 0.000000 3.666103 5.018165 3.152051 3.359494 3.962316 3.359704 4.669764 4.007417 6.276356 5.841515 5.654076 2.958824 2.124335 6.194858 3.004824 3.537867 2.832819 6.910550 6.979208 0.977001 1.527270 0.000000 3.765671 5.001517 3.880949 2.799552 4.140666 3.731484 4.484984 3.263681 5.721518 5.285481 4.860642 3.616940 3.200878 5.519906 3.193358 2.745135 1.783235 6.179543 6.024216 2.828174 3.088587 1.884308 0.000000 4.463321 5.587533 4.568419 3.334931 4.995236 4.663856 5.290058 3.780532 6.192407 5.986706 5.507750 4.576367 4.134654 6.125813 4.111929 3.403254 2.425320 6.621758 6.337436 3.537244 3.800797 2.566147 0.965577 0.000000 2.936806 4.091216 3.229414 1.848639 3.500345 3.310424 3.828697 3.772151 4.786961 4.652939 4.334017 3.596158 3.275625 4.772397 3.295612 3.054848 2.214248 5.284759 5.139976 3.009274 2.960934 2.206628 0.972718 1.547459 0.000000 4.800566 5.463933 5.922007 4.200971 4.149356 4.067353 3.410065 3.341947 4.863321 2.732853 1.746740 4.390188 5.015847 3.177694 3.680550 2.763022 3.238868 4.601047 4.541387 6.174912 6.214562 5.636232 4.470336 4.961335 4.223801 0.000000 5.628071 6.269624 6.732524 5.128270 4.816333 4.669041 4.029935 3.575100 5.606881 3.194290 2.261502 4.841849 5.558671 3.733723 4.109621 3.194806 3.854488 5.256820 5.245706 6.861402 6.959676 6.364049 5.270951 5.766021 5.109842 0.965201 0.000000 4.600185 5.489344 5.551871 3.973840 3.946231 3.645601 3.415815 2.384807 5.225801 3.147922 2.245146 3.700512 4.262177 3.701656 2.885239 1.783339 2.328508 5.131969 5.097081 5.404520 5.555341 4.849582 3.745114 4.291830 3.655458 0.982680 1.547093 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:.5818,-1.5009,-.0253;1.8775,-2.0442,.0501;-.37,-2.5142,-.2086;.3118,-.7996,1.176;.53,-.5838,-1.193;-.4085,-.2228,-1.4351;1.1882,.2251,-1.1311;-2.6167,3.0053,.0952;3.2834,-.8258,.6016;2.1325,1.352,-1.0112;1.6551,2.0687,-.5275;-1.7722,.3213,-1.7901;-2.3701,-.3199,-1.345;2.8059,.9995,-.3885;-1.8525,1.1365,-1.2481;-1.8901,2.3697,.0813;-2.0812,1.7199,.7943;3.8585,-.0455,.6529;3.8137,.2345,1.576;-3.1305,-1.5251,-.196;-2.3508,-2.1004,-.1954;-2.9916,-.9544,.5848;-2.2063,.2526,1.8;-2.4153,.3122,2.7408;-1.3108,-.1238,1.7484;.7077,3.2876,.2895;.7674,4.1216,-.1927;-.2353,3.0193,.223; 0.6137963 0.4947580 0.3498075 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= 1.74D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.558624135727 -936.558624135691 0.000000000037 -936.558624136 2 9.335141409391e+02 -4.107148729844e+03 1.293442616772e+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 7.8219 158.51 0.0377 0.000 56 57 0.65601 56 58 -0.19967 -936.271173850 2 Singlet-A 7.8680 157.58 0.0411 0.000 54 58 -0.10153 55 57 0.65096 55 59 0.15142 3 Singlet-A 7.9416 156.12 0.0262 0.000 53 57 0.15086 54 57 0.61309 54 58 0.17761 55 58 -0.12158 4 Singlet-A 8.0557 153.91 0.0280 0.000 50 57 -0.21763 52 57 0.58375 52 58 -0.12050 53 57 -0.15172 54 57 0.13105 5 Singlet-A 8.0798 153.45 0.0653 0.000 50 57 -0.11026 51 58 -0.12366 52 57 0.13705 53 57 0.60764 54 57 -0.18139 6 Singlet-A 8.1833 151.51 0.1512 0.000 50 57 0.61099 50 58 -0.16089 52 57 0.25219 7 Singlet-A 8.1964 151.27 0.0304 0.000 51 57 0.64465 53 57 0.10939 53 58 -0.16865 8 Singlet-A 8.6011 144.15 0.0201 0.000 56 57 0.22188 56 58 0.60399 56 59 0.23183 9 Singlet-A 8.6450 143.42 0.0085 0.000 53 57 0.18572 54 57 0.19757 54 58 -0.43140 55 58 0.44436 10 Singlet-A 8.7129 142.30 0.0021 0.000 54 58 0.36635 55 57 0.17900 55 58 0.36745 55 59 -0.35448 55 60 0.11380 55 61 -0.13613 11 Singlet-A 8.7629 141.49 0.0028 0.000 53 58 0.10973 55 58 -0.14661 56 58 -0.24985 56 59 0.60173 12 Singlet-A 8.7760 141.28 0.0188 0.000 54 58 0.28296 54 59 0.12317 55 57 -0.12469 55 58 0.30771 55 59 0.43317 55 60 -0.13686 55 61 0.10061 55 62 0.11457 56 59 0.13486 13 Singlet-A 8.8351 140.33 0.0035 0.000 51 57 0.18880 51 58 -0.21961 53 58 0.58189 54 58 -0.14280 55 58 0.10132 14 Singlet-A 8.8901 139.46 0.0081 0.000 52 57 0.17155 52 58 0.60349 53 59 0.10082 54 59 -0.17528 15 Singlet-A 8.9182 139.02 0.0031 0.000 52 58 0.18571 53 59 -0.11115 54 59 0.59414 55 59 -0.21180 16 Singlet-A 8.9572 138.42 0.0023 0.000 51 58 0.54561 52 59 0.22344 53 57 0.13683 53 58 0.17645 56 60 -0.19916 17 Singlet-A 8.9794 138.08 0.0149 0.000 51 58 0.14956 52 59 0.16270 56 59 -0.10866 56 60 0.62564 18 Singlet-A 9.0224 137.42 0.0452 0.000 50 57 0.20047 50 58 0.49245 51 58 0.17299 51 59 0.10270 52 59 -0.25210 52 60 0.11507 53 59 0.17130 56 60 0.12124 19 Singlet-A 9.0477 137.03 0.0038 0.000 51 58 -0.13646 51 59 0.17846 52 59 0.42564 53 59 0.45683 20 Singlet-A 9.0714 136.68 0.0044 0.000 50 58 0.39015 51 58 -0.16551 52 58 0.16742 52 59 0.26844 53 59 -0.37790 PT10280S Fri May 5 12:28:31 2023 -24.65652 -24.65622 -24.65614 -19.16133 -19.14111 -19.13491 -19.13369 -19.12808 -19.12592 -19.12579 -19.12430 -6.87479 -1.21342 -1.17022 -1.16824 -1.06210 -1.03497 -1.02583 -1.02272 -1.01930 -1.01377 -1.00408 -1.00321 -0.59763 -0.57907 -0.55728 -0.54829 -0.54454 -0.53815 -0.53347 -0.53312 -0.53145 -0.52545 -0.51258 -0.50370 -0.43979 -0.43517 -0.43428 -0.43228 -0.42151 -0.41659 -0.40867 -0.40582 -0.40375 -0.39856 -0.38742 -0.38159 -0.37962 -0.37215 -0.33748 -0.33580 -0.33195 -0.33167 -0.32663 -0.32385 -0.32145 -0.00472 0.01807 0.02459 0.03294 0.05856 0.06437 0.07532 0.08827 0.09875 0.10650 0.11535 0.12021 0.12942 0.13560 0.14152 0.14776 0.15283 0.15664 0.16260 0.16618 0.16814 0.17549 0.18059 0.19241 0.19509 0.19924 0.20433 0.20822 0.21635 0.21995 0.22564 0.23378 0.23855 0.24287 0.25191 0.25483 0.25665 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6.43498 6.45234 6.49284 6.63384 6.66665 14.54614 49.87827 49.88405 49.89056 49.90650 49.91536 49.92822 49.95646 49.97875 66.82236 66.84205 66.85002 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 0.953148 -0.408329 -0.424838 -0.402974 -0.921439 0.605755 0.580479 0.344085 0.312546 -0.855159 0.455658 -0.769056 0.359380 0.425584 0.385634 -0.736195 0.409087 -0.635923 0.311538 -0.657977 0.312552 0.356329 -0.668069 0.357367 0.315581 -0.750730 0.324926 0.421039 -0.00000 -4.5666 8.3984 6.4407 11.5269 -85.5887 -70.0151 -72.1717 -11.9640 -4.4661 -1.6010 -9.6635 5.9100 3.7535 -11.9640 -4.4661 -1.6010 -31.6343 104.2390 64.4712 -26.3118 55.0064 62.3638 -7.3015 -5.2479 -11.2250 -0.7278 -2276.6567 -1082.2375 -444.6071 -181.5385 9.3366 -78.3460 -77.4726 -66.7310 18.9916 -516.4943 -327.0167 -330.5800 25.8407 -13.3322 -14.5231 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-329 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/ CONF65 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5586241 RMSD=6.775e-09 PG=C01 [X(B1F3H16O8)] 0 -0.0755453705 -1.5921192807 -0.1742066646 0 -1.1622719246 -2.4822100143 -0.2543213737 0 1.1400274972 -2.287100086 -0.2476458036 0 -0.1653996841 -0.6667934625 -1.2435457834 0 -0.1441577457 -0.8920806317 1.134476783 0 0.675255843 -0.3066926393 1.370436596 0 -1.0076072784 -0.3196258017 1.2686186371 0 1.66935592 3.630956258 0.3004852705 0 -2.9131288783 -1.674504916 -0.4719313668 0 -2.2406655983 0.474966541 1.4243465159 0 -2.0498047118 1.3673109694 1.0466364863 0 1.8606250615 0.5618202096 1.7200478322 0 2.5570029122 0.2065860279 1.123646166 0 -2.8569488791 0.0356726465 0.7977928506 0 1.6387842496 1.4362094621 1.3315696001 0 1.1609592656 2.8117420734 0.2502752803 0 1.440141844 2.3669338349 -0.5811771486 0 -3.6882343556 -1.1054782687 -0.3386715764 0 -3.838325971 -0.6871093365 -1.1959793056 0 3.4820742817 -0.5226959713 -0.2774710546 0 2.9042718305 -1.2989745998 -0.327172609 0 3.0921071086 0.0920949731 -0.9289996184 0 1.8532299191 1.1776559745 -1.8440714222 0 1.9197705198 1.4406909607 -2.7707448595 0 1.1151615284 0.5457470055 -1.7979598927 0 -1.5956791849 2.9250719236 0.3999134889 0 -1.8306473665 3.6181020892 1.0292873943 0 -0.6145750484 2.9463720269 0.348521509 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0755,-1.5921,-.1742;-1.1623,-2.4822,-.2543;1.14,-2.2871,-.2476;-.1654,-.6668,-1.2435;-.1442,-.8921,1.1345;.6753,-.3067,1.3704;-1.0076,-.3196,1.2686;1.6694,3.631,.3005;-2.9131,-1.6745,-.4719;-2.2407,.475,1.4243;-2.0498,1.3673,1.0466;1.8606,.5618,1.72;2.557,.2066,1.1236;-2.8569,.0357,.7978;1.6388,1.4362,1.3316;1.161,2.8117,.2503;1.4401,2.3669,-.5812;-3.6882,-1.1055,-.3387;-3.8383,-.6871,-1.196;3.4821,-.5227,-.2775;2.9043,-1.299,-.3272;3.0921,.0921,-.929;1.8532,1.1777,-1.8441;1.9198,1.4407,-2.7707;1.1152,.5457,-1.798;-1.5957,2.9251,.3999;-1.8306,3.6181,1.0293;-.6146,2.9464,.3485; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 8h2O-BF3/ CONF65 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 684 A 612 A 612 872 684 56 56 943.6517358727 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) -0.0298276770 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.407002 0.000000 1.402144 2.310562 0.000000 1.416964 2.295225 2.306805 0.000000 1.485737 2.343892 2.346375 2.388765 0.000000 2.145215 3.278601 2.599272 2.769346 1.034309 0.000000 2.137691 2.649535 3.283649 2.672229 1.044626 1.685990 0.000000 5.527253 6.759936 5.966911 4.921485 4.943909 4.199775 4.869344 0.000000 2.854349 1.940423 4.105320 3.026696 3.295442 4.259312 2.914828 7.052922 0.000000 3.393518 3.567317 4.674789 3.567631 2.519561 3.019353 1.475148 5.148942 2.944198 0.000000 3.761168 4.159209 5.020450 3.596317 2.957035 3.214512 1.995296 4.417351 3.507709 0.987609 0.000000 3.460695 4.722516 3.536584 3.794358 2.544774 1.510511 3.034385 3.386936 5.709172 4.112854 4.048921 0.000000 3.442394 4.791808 3.179109 3.711855 2.916068 1.966045 3.606156 3.632055 6.000559 4.814569 4.751409 0.983274 0.000000 3.366110 3.212259 4.739624 3.450356 2.886749 3.594663 1.941128 5.801794 2.130742 0.982524 1.576916 4.835586 5.426441 0.000000 3.791710 5.070994 4.075011 3.782713 2.939160 1.991885 3.176525 2.425074 5.800782 3.997840 3.700219 0.982184 1.548655 4.738991 0.000000 4.593814 5.803271 5.123139 4.011351 4.025350 3.348926 3.942736 0.965453 6.102966 4.290689 3.609651 2.777033 3.081972 4.914257 1.813727 0.000000 4.258760 5.513038 4.675612 3.495711 4.009320 3.397370 4.078091 1.558082 5.941054 4.598914 3.978536 2.954806 2.970001 5.079501 2.136424 0.983418 0.000000 3.649026 2.878019 4.971582 3.663551 3.843980 4.753857 3.222842 7.179562 0.970741 2.775157 3.273869 6.148825 6.546974 1.812405 6.134086 6.261482 6.198120 0.000000 4.002697 3.357137 5.314444 3.673290 4.372633 5.206115 3.771241 7.156791 1.534661 3.281623 3.528282 6.522353 6.861456 2.336802 6.394976 6.271082 6.129224 0.965679 0.000000 3.716314 5.040851 2.932438 3.775994 3.908913 3.261976 4.752775 4.568677 6.501008 6.053203 5.993920 2.792016 1.830502 6.453773 3.134333 4.096897 3.551294 7.194213 7.379631 0.000000 2.998107 4.235815 2.023678 3.265314 3.405129 2.972375 4.336874 5.120858 5.831306 5.717086 5.791313 2.956834 2.119477 6.019842 3.440075 4.502286 3.955639 6.595355 6.825821 0.968986 0.000000 3.666103 5.018165 3.152051 3.359494 3.962316 3.359704 4.669764 4.007417 6.276356 5.841515 5.654076 2.958824 2.124335 6.194858 3.004824 3.537867 2.832819 6.910550 6.979208 0.977001 1.527270 0.000000 3.765671 5.001517 3.880949 2.799552 4.140666 3.731484 4.484984 3.263681 5.721518 5.285481 4.860642 3.616940 3.200878 5.519906 3.193358 2.745135 1.783235 6.179543 6.024216 2.828174 3.088587 1.884308 0.000000 4.463321 5.587533 4.568419 3.334931 4.995236 4.663856 5.290058 3.780532 6.192407 5.986706 5.507750 4.576367 4.134654 6.125813 4.111929 3.403254 2.425320 6.621758 6.337436 3.537244 3.800797 2.566147 0.965577 0.000000 2.936806 4.091216 3.229414 1.848639 3.500345 3.310424 3.828697 3.772151 4.786961 4.652939 4.334017 3.596158 3.275625 4.772397 3.295612 3.054848 2.214248 5.284759 5.139976 3.009274 2.960934 2.206628 0.972718 1.547459 0.000000 4.800566 5.463933 5.922007 4.200971 4.149356 4.067353 3.410065 3.341947 4.863321 2.732853 1.746740 4.390188 5.015847 3.177694 3.680550 2.763022 3.238868 4.601047 4.541387 6.174912 6.214562 5.636232 4.470336 4.961335 4.223801 0.000000 5.628071 6.269624 6.732524 5.128270 4.816333 4.669041 4.029935 3.575100 5.606881 3.194290 2.261502 4.841849 5.558671 3.733723 4.109621 3.194806 3.854488 5.256820 5.245706 6.861402 6.959676 6.364049 5.270951 5.766021 5.109842 0.965201 0.000000 4.600185 5.489344 5.551871 3.973840 3.946231 3.645601 3.415815 2.384807 5.225801 3.147922 2.245146 3.700512 4.262177 3.701656 2.885239 1.783339 2.328508 5.131969 5.097081 5.404520 5.555341 4.849582 3.745114 4.291830 3.655458 0.982680 1.547093 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:.5818,-1.5009,-.0253;1.8775,-2.0442,.0501;-.37,-2.5142,-.2086;.3118,-.7996,1.176;.53,-.5838,-1.193;-.4085,-.2228,-1.4351;1.1882,.2251,-1.1311;-2.6167,3.0053,.0952;3.2834,-.8258,.6016;2.1325,1.352,-1.0112;1.6551,2.0687,-.5275;-1.7722,.3213,-1.7901;-2.3701,-.3199,-1.345;2.8059,.9995,-.3885;-1.8525,1.1365,-1.2481;-1.8901,2.3697,.0813;-2.0812,1.7199,.7943;3.8585,-.0455,.6529;3.8137,.2345,1.576;-3.1305,-1.5251,-.196;-2.3508,-2.1004,-.1954;-2.9916,-.9544,.5848;-2.2063,.2526,1.8;-2.4153,.3122,2.7408;-1.3108,-.1238,1.7484;.7077,3.2876,.2895;.7674,4.1216,-.1927;-.2353,3.0193,.223; 0.6137963 0.4947580 0.3498075 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 612 RedAO= T EigKep= 4.14D-05 NBF= 612 NBsUse= 612 1.00D-06 EigRej= -1.00D+00 NBFU= 612 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 677 677 677 677 677 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.564781340069 -936.602301507035 -0.037520166966 -936.602472443886 -0.000170936851 -936.602629057959 -0.000156614073 -936.602639081750 -0.000010023791 -936.602639966041 -0.000000884291 -936.602640000092 -0.000000034051 -936.602640010963 -0.000000010871 -936.602640010957 0.000000000006 -936.602640010999 -0.000000000042 -936.602640011 10 9.333941100647e+02 -4.107453001463e+03 1.293822903390e+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. PT4922.600S Fri May 5 12:38:49 2023 -24.65451 -24.65418 -24.65403 -19.15910 -19.14070 -19.13464 -19.13338 -19.12764 -19.12562 -19.12556 -19.12410 -6.86427 -1.20947 -1.16694 -1.16514 -1.05973 -1.03395 -1.02463 -1.02168 -1.01805 -1.01259 -1.00285 -1.00195 -0.59411 -0.57674 -0.55571 -0.54644 -0.54316 -0.53623 -0.53242 -0.53180 -0.53001 -0.52367 -0.50982 -0.50093 -0.43892 -0.43476 -0.43345 -0.43100 -0.42119 -0.41619 -0.40842 -0.40528 -0.40307 -0.39833 -0.38712 -0.38083 -0.37951 -0.37156 -0.33759 -0.33571 -0.33210 -0.33160 -0.32679 -0.32401 -0.32162 -0.00532 0.01718 0.02382 0.03194 0.05706 0.06290 0.07312 0.08676 0.09648 0.10446 0.11358 0.11767 0.12730 0.13310 0.13856 0.14473 0.15075 0.15352 0.16084 0.16357 0.16607 0.17182 0.17874 0.18878 0.19159 0.19639 0.19818 0.20387 0.21169 0.21595 0.21941 0.22561 0.23065 0.23943 0.24317 0.24915 0.25290 0.25617 0.26009 0.26557 0.26859 0.26993 0.27172 0.27467 0.28482 0.28634 0.28786 0.29430 0.30348 0.30988 0.32218 0.33242 0.33676 0.34727 0.36006 0.36296 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1.42400 1.42490 1.45127 1.46031 1.46554 1.47002 1.48678 1.48978 1.49635 1.51138 1.51790 1.52688 1.54948 1.55414 1.57163 1.57575 1.58217 1.59292 1.60197 1.61114 1.62196 1.64022 1.65139 1.66022 1.66338 1.68574 1.70285 1.71801 1.73766 1.74294 1.74867 1.75692 1.78417 1.79348 1.81136 1.82734 1.84151 1.85584 1.88785 1.91163 1.92825 1.95184 1.97601 1.99397 2.02841 2.04404 2.07287 2.08960 2.11494 2.13662 2.15112 2.16054 2.17725 2.20296 2.20902 2.23111 2.24986 2.28965 2.29490 2.31177 2.33974 2.35274 2.39684 2.44292 2.53449 2.56614 2.63903 2.65495 2.71149 2.71823 2.73196 2.73897 2.76988 2.77569 2.78888 2.79692 2.81367 2.81826 2.82113 2.85920 2.86644 2.88544 2.90041 2.93870 2.97568 2.98931 3.07854 3.12624 3.13750 3.15076 3.15847 3.18240 3.19682 3.20856 3.22467 3.23904 3.25321 3.26899 3.27893 3.30217 3.32222 3.33635 3.35647 3.37900 3.38172 3.40243 3.40500 3.42604 3.43239 3.43314 3.44563 3.45360 3.46042 3.46729 3.47381 3.49212 3.50878 3.52068 3.52874 3.53501 3.54554 3.55753 3.56306 3.57502 3.58297 3.60672 3.63720 3.69764 3.70691 3.72450 3.78241 3.80700 3.84477 3.87658 3.89461 3.89619 3.95319 4.01875 4.03612 4.04060 4.05511 4.09154 4.09856 4.11713 4.14653 4.15824 4.16298 4.16651 4.19042 4.19929 4.22157 4.24790 4.26687 4.28057 4.28891 4.30739 4.34623 4.36483 4.38601 4.40779 4.41458 4.46598 4.60824 4.62621 4.63832 4.64454 4.65094 4.67622 4.68209 4.70375 4.71130 4.71882 4.72316 4.72827 4.74698 4.75648 4.76569 4.78065 4.79057 4.82411 4.82822 4.84691 4.86066 4.87022 4.88286 4.89791 4.91169 4.94360 4.95179 4.96091 4.97555 5.01005 5.01446 5.04036 5.04785 5.05791 5.07009 5.09952 5.11734 5.12743 5.14120 5.15384 5.16455 5.18418 5.19175 5.20974 5.22002 5.23458 5.25311 5.25627 5.26277 5.26610 5.29133 5.29468 5.30548 5.31606 5.32266 5.33848 5.34638 5.35501 5.36564 5.37702 5.38793 5.40472 5.41832 5.42803 5.43782 5.43989 5.45195 5.45852 5.47558 5.49569 5.52587 5.55552 5.56418 5.56787 5.57494 5.58787 5.59413 5.59936 5.61349 5.63062 5.64054 5.64672 5.67596 5.68937 5.69775 5.71124 5.72266 5.75179 5.76063 5.76731 5.77557 5.78496 5.80724 5.82345 5.84132 5.87918 5.92109 5.93993 5.95196 6.10785 6.42808 6.47510 6.50306 6.51205 6.56355 6.59907 6.63884 6.64150 6.64649 6.65320 6.66523 6.70655 6.72621 6.74356 6.76559 6.80350 6.85544 6.89697 6.91773 6.94015 6.95214 6.96188 6.97456 6.98248 6.99297 6.99983 7.01301 7.01705 7.02754 7.04046 7.05781 7.08524 7.08791 7.11668 7.13611 7.14835 7.18272 7.22363 7.35573 7.36677 7.39521 7.44071 7.45739 7.64973 8.05275 8.06564 14.35736 14.36792 14.37644 14.38074 14.38217 14.39061 14.39277 14.39742 14.41293 14.42512 14.42916 14.43830 14.44213 14.44701 14.45358 14.45940 14.46306 14.47743 14.48142 14.48526 14.50318 14.50515 14.52036 14.58879 14.66228 14.67061 14.67250 14.68533 14.69967 14.70903 14.71189 14.77568 14.92771 15.03907 15.05596 15.06216 15.06820 15.07437 15.07996 15.09671 16.00917 19.32749 19.35187 19.36115 19.36477 19.38255 19.39370 19.40626 19.42789 19.44630 19.46366 19.52956 19.57388 19.58454 19.62305 19.64905 50.00093 50.00261 50.03033 50.04248 50.05702 50.06381 50.07781 50.13431 66.98795 67.06624 67.06930 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 1.320086 -0.481009 -0.446263 -0.489894 -1.292072 0.738737 0.723746 0.299617 0.363256 -0.989443 0.525361 -0.864150 0.398682 0.471239 0.420863 -0.744724 0.451941 -0.668805 0.284835 -0.731726 0.338994 0.377841 -0.675650 0.317331 0.374114 -0.817216 0.306633 0.487676 -0.00000 -4.4556 8.3266 6.1047 11.2451 -83.8295 -69.7804 -71.5337 -11.4531 -4.3907 -1.4102 -8.7817 5.2675 3.5142 -11.4531 -4.3907 -1.4102 -30.5363 102.1790 62.1078 -25.6519 54.1264 59.9030 -7.4986 -4.7450 -11.4654 -0.8203 -2233.6206 -1083.0045 -440.5246 -172.0245 7.5887 -76.0674 -75.9449 -65.4346 18.6315 -513.3814 -325.0356 -329.0330 27.3007 -11.7818 -13.5060 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-329 LAMSABHI 05-May-2023 0 Single Point 8h2O-BF3/ CONF65water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.60264 RMSD=2.333e-09 Dipole=0.4409777,3.9790207,-1.8830934 Quadrupole=-10.9856916,7.7651265,3.220565,4.4447488,-1.0770369,0.2528676 PG=C01 [X(B1F3H16O8)] 0 -0.0755453705 -1.5921192807 -0.1742066646 0 -1.1622719246 -2.4822100143 -0.2543213737 0 1.1400274972 -2.287100086 -0.2476458036 0 -0.1653996841 -0.6667934625 -1.2435457834 0 -0.1441577457 -0.8920806317 1.134476783 0 0.675255843 -0.3066926393 1.370436596 0 -1.0076072784 -0.3196258017 1.2686186371 0 1.66935592 3.630956258 0.3004852705 0 -2.9131288783 -1.674504916 -0.4719313668 0 -2.2406655983 0.474966541 1.4243465159 0 -2.0498047118 1.3673109694 1.0466364863 0 1.8606250615 0.5618202096 1.7200478322 0 2.5570029122 0.2065860279 1.123646166 0 -2.8569488791 0.0356726465 0.7977928506 0 1.6387842496 1.4362094621 1.3315696001 0 1.1609592656 2.8117420734 0.2502752803 0 1.440141844 2.3669338349 -0.5811771486 0 -3.6882343556 -1.1054782687 -0.3386715764 0 -3.838325971 -0.6871093365 -1.1959793056 0 3.4820742817 -0.5226959713 -0.2774710546 0 2.9042718305 -1.2989745998 -0.327172609 0 3.0921071086 0.0920949731 -0.9289996184 0 1.8532299191 1.1776559745 -1.8440714222 0 1.9197705198 1.4406909607 -2.7707448595 0 1.1151615284 0.5457470055 -1.7979598927 0 -1.5956791849 2.9250719236 0.3999134889 0 -1.8306473665 3.6181020892 1.0292873943 0 -0.6145750484 2.9463720269 0.348521509