Gaussian 16 GINC-CIBELES2-329 LAMSABHI Optimization 8h2O-BF3/ CONF78 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:1.5695,.96,-.1318;2.1366,2.2254,-.0485;.3072,1.0506,-.7192;2.3775,.0994,-.8672;1.4681,.4176,1.2615;.8287,.9434,1.8888;1.3048,-.6074,1.3756;.8344,-1.6572,-2.117;-1.3202,-.912,-2.5181;1.111,-2.0226,1.6111;1.8458,-2.4864,1.1937;-.0886,1.7023,2.7432;-.9245,1.8067,2.2127;.2957,-2.3201,1.1168;.2737,2.5923,2.8218;.0177,-2.1352,-2.2981;.2323,-2.7391,-3.017;-2.0277,-.2395,-2.4844;-1.5542,.5985,-2.5042;-2.277,1.9443,1.2675;-2.4328,1.0603,.8675;-1.9895,2.4929,.5301;-1.022,-2.7654,.2574;-.6722,-2.7058,-.6491;-1.6389,-2.0088,.3132;-2.6694,-.5072,.1222;-2.4904,-.3807,-.8424;-3.5989,-.754,.1775; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084086/Gau-1406.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084086/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CONF78 #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/ CONF78 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 5 5 6 7 8 9 9 10 10 12 12 13 14 16 16 18 18 20 20 21 23 23 25 26 26 2 3 4 5 6 7 12 10 16 16 18 11 14 13 15 20 23 17 24 19 27 21 22 26 24 25 26 27 28 1.3892 1.3952 1.3908 1.4986 1.0386 1.0441 1.4654 1.4477 0.9635 1.8261 0.9767 0.964 0.9988 0.9956 0.9642 1.6557 1.635 0.9631 1.8764 0.9627 1.7118 0.9828 0.9629 1.7517 0.9734 0.9778 1.8312 0.9892 0.9633 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 8 9 9 17 9 9 19 13 13 21 14 14 24 21 21 21 25 25 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 16 16 16 18 18 18 20 20 20 23 23 23 26 26 26 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 9 17 24 17 24 24 19 27 27 21 22 22 24 25 25 25 27 28 27 28 28 109.6018 110.9882 107.5508 110.07 110.7145 107.8762 114.8293 117.8688 109.5573 107.329 108.6661 105.3418 105.6219 106.8792 105.1964 108.1444 105.2135 107.2994 119.5605 92.3028 123.1817 104.0259 99.9108 102.968 106.6868 103.9258 104.3703 100.5571 105.531 103.445 127.8378 106.0219 109.5797 96.0173 109.0806 105.2681 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 5 16 12 10 20 16 23 18 5 5 16 12 10 20 16 23 18 6 7 9 13 14 21 24 25 27 6 7 9 13 14 21 24 25 27 12 10 18 20 23 26 23 26 26 12 10 18 20 23 26 23 26 26 18 8 1 1 1 1 1 1 1 18 8 1 1 1 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 178.808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 183.1836 173.9813 177.2443 177.7732 178.4397 167.2208 174.3833 175.8411 180.9309 179.0174 186.8212 179.3265 179.1389 180.7632 173.4298 171.193 184.0886 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 6 6 15 15 8 8 17 17 24 24 8 8 9 9 17 17 9 9 9 19 19 19 13 13 13 22 22 22 14 14 14 24 24 24 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 23 23 23 23 23 23 5 5 5 5 5 5 10 10 10 10 12 12 12 12 23 23 23 23 20 20 20 20 18 18 18 18 18 18 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 24 25 24 25 21 22 21 22 19 27 19 27 19 27 14 25 14 25 14 25 21 25 28 21 25 28 25 27 28 25 27 28 21 27 28 21 27 28 64.4878 -164.0678 -55.2334 76.211 -175.7285 -44.2842 58.8168 -55.3272 -166.366 79.4901 48.6671 -62.7281 -86.2657 162.3391 70.696 -36.2712 -43.3776 -150.3449 44.1408 -65.3531 156.4918 46.9979 10.464 -94.0151 -111.1701 144.3508 118.5257 14.0465 -9.8315 96.7031 -118.4287 -11.8941 113.4204 -140.045 121.3488 -9.6794 -120.7851 14.9248 -116.1035 132.7909 -1.2518 -111.8521 135.0075 107.9129 -2.6874 -115.8278 -3.3402 109.4708 -143.1194 -106.436 6.375 113.7848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 560 372 935.6561316453 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= 1.90D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 43 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00111 0.00192 0.00293 0.00370 0.00390 0.00538 0.00727 0.00829 0.01103 0.01220 0.01383 0.01581 0.01848 0.02204 0.02393 0.02600 0.02943 0.02986 0.03171 0.03608 0.03774 0.03892 0.04124 0.04287 0.04654 0.04781 0.04851 0.05042 0.05513 0.05707 0.05951 0.06106 0.06431 0.06656 0.07003 0.07163 0.07628 0.08174 0.08431 0.08745 0.09168 0.09332 0.09660 0.10059 0.10463 0.11077 0.11403 0.11953 0.12379 0.12419 0.13637 0.14593 0.18345 0.23678 0.24895 0.25699 0.29803 0.38247 0.39606 0.40237 0.44797 0.46566 0.47494 0.47969 0.48419 0.49533 0.50100 0.51604 0.52086 0.54525 0.54652 0.54757 0.54806 0.54941 0.55028 0.57117 0.88209 -1.00931895e-06 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 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.63911 2.67023 2.66480 2.81736 1.94499 1.95244 2.85637 2.83015 1.83511 3.48985 1.84884 1.82550 1.87956 1.87405 1.82532 3.23710 3.20369 1.82415 3.46319 1.83331 3.31002 1.85969 1.82465 3.36868 1.84834 1.85036 3.49595 1.86848 1.82489 1.90894 1.92850 1.90289 1.92515 1.91786 1.88024 2.01456 2.04287 1.90348 1.91811 1.90710 1.84754 1.87431 1.92354 1.84700 1.73270 1.85663 1.85647 2.17475 1.55213 2.22021 1.79818 1.77794 1.70447 1.92628 1.86697 1.82873 1.74686 1.84687 1.81731 2.21868 1.76441 1.94604 1.62118 1.97302 1.84647 3.13630 3.21681 2.87976 3.12122 3.09581 3.11234 2.94563 2.99937 2.96824 3.09383 3.14565 3.24228 3.09603 3.15813 3.15812 3.10482 3.02463 3.18546 1.48036 -2.52611 -0.61161 1.66511 -2.70949 -0.43277 1.22078 -0.81805 -2.72452 1.51984 0.93333 -1.07801 -1.39834 2.87350 1.04001 -0.83769 -1.01807 -2.89577 0.62823 -1.34851 2.68732 0.71058 -0.11498 -1.83107 -2.14021 2.42689 1.73806 0.02197 -0.21643 1.65347 -1.94213 -0.07223 1.98025 -2.43303 2.36124 0.13553 -1.86596 0.54259 -1.68312 2.59857 0.14237 -1.63308 2.69678 2.13515 0.35970 -1.59362 -0.01770 1.78855 -2.62258 -1.80930 -0.00305 1.86900 0.00002 -0.00004 0.00006 0.00005 0.00002 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00000 -0.00000 -0.00000 -0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00002 -0.00003 -0.00001 0.00001 -0.00000 0.00001 0.00003 -0.00000 0.00001 0.00002 -0.00000 -0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00001 0.00002 0.00000 0.00003 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00002 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00002 -0.00002 -0.00001 -0.00002 -0.00000 0.00003 -0.00000 -0.00000 0.00009 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00009 0.00000 0.00000 -0.00018 -0.00002 0.00016 0.00001 -0.00000 -0.00013 0.00001 -0.00001 0.00021 -0.00002 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00004 -0.00004 -0.00003 0.00001 -0.00002 0.00004 0.00001 0.00000 0.00001 0.00037 0.00000 -0.00029 -0.00004 0.00002 -0.00001 -0.00011 0.00020 0.00006 0.00002 -0.00003 -0.00008 0.00002 -0.00028 0.00039 0.00012 -0.00017 0.00003 -0.00004 -0.00004 0.00002 0.00005 -0.00007 0.00001 0.00024 0.00020 0.00001 0.00013 -0.00005 0.00003 -0.00029 -0.00001 -0.00001 -0.00004 0.00016 0.00002 0.00009 -0.00033 -0.00037 -0.00032 -0.00036 -0.00031 -0.00036 0.00037 0.00039 0.00033 0.00035 0.00016 0.00014 0.00021 0.00019 -0.00024 -0.00023 -0.00019 -0.00018 -0.00054 -0.00069 -0.00051 -0.00066 -0.00013 -0.00004 -0.00011 -0.00002 0.00023 0.00032 -0.00027 -0.00033 -0.00022 -0.00028 0.00012 0.00006 -0.00061 -0.00034 -0.00027 -0.00061 -0.00034 -0.00027 0.00046 0.00039 0.00019 0.00070 0.00063 0.00043 -0.00008 0.00026 0.00014 -0.00004 0.00030 0.00018 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00002 -0.00001 -0.00002 -0.00000 0.00003 -0.00000 -0.00000 0.00009 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00009 0.00000 0.00000 -0.00018 -0.00002 0.00016 0.00001 -0.00000 -0.00013 0.00001 -0.00001 0.00021 -0.00002 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00004 -0.00004 -0.00003 0.00001 -0.00002 0.00004 0.00001 0.00000 0.00001 0.00037 0.00000 -0.00029 -0.00004 0.00002 -0.00001 -0.00011 0.00020 0.00006 0.00002 -0.00003 -0.00008 0.00002 -0.00028 0.00039 0.00012 -0.00017 0.00003 -0.00004 -0.00004 0.00002 0.00005 -0.00007 0.00001 0.00024 0.00020 0.00001 0.00013 -0.00005 0.00003 -0.00029 -0.00001 -0.00001 -0.00004 0.00016 0.00002 0.00009 -0.00033 -0.00037 -0.00032 -0.00036 -0.00031 -0.00036 0.00037 0.00039 0.00033 0.00035 0.00016 0.00014 0.00021 0.00019 -0.00024 -0.00023 -0.00019 -0.00018 -0.00054 -0.00069 -0.00051 -0.00066 -0.00013 -0.00004 -0.00011 -0.00002 0.00023 0.00032 -0.00027 -0.00033 -0.00022 -0.00028 0.00012 0.00006 -0.00061 -0.00034 -0.00027 -0.00061 -0.00034 -0.00027 0.00046 0.00039 0.00019 0.00070 0.00063 0.00043 -0.00008 0.00026 0.00014 -0.00004 0.00030 0.00018 2.63911 2.67025 2.66478 2.81735 1.94498 1.95244 2.85640 2.83014 1.83511 3.48993 1.84884 1.82550 1.87956 1.87406 1.82532 3.23701 3.20369 1.82415 3.46301 1.83329 3.31019 1.85970 1.82465 3.36855 1.84835 1.85035 3.49616 1.86846 1.82489 1.90893 1.92851 1.90289 1.92515 1.91785 1.88023 2.01458 2.04287 1.90344 1.91807 1.90708 1.84755 1.87429 1.92357 1.84701 1.73271 1.85664 1.85684 2.17475 1.55185 2.22017 1.79820 1.77794 1.70436 1.92648 1.86702 1.82875 1.74683 1.84679 1.81733 2.21840 1.76480 1.94616 1.62102 1.97305 1.84643 3.13626 3.21683 2.87981 3.12115 3.09582 3.11258 2.94583 2.99938 2.96837 3.09378 3.14567 3.24199 3.09601 3.15812 3.15808 3.10497 3.02465 3.18555 1.48003 -2.52648 -0.61193 1.66475 -2.70981 -0.43313 1.22115 -0.81766 -2.72419 1.52019 0.93349 -1.07787 -1.39813 2.87369 1.03977 -0.83792 -1.01826 -2.89595 0.62769 -1.34920 2.68681 0.70992 -0.11511 -1.83111 -2.14032 2.42687 1.73829 0.02229 -0.21670 1.65314 -1.94236 -0.07251 1.98038 -2.43296 2.36063 0.13519 -1.86623 0.54198 -1.68346 2.59830 0.14283 -1.63269 2.69697 2.13585 0.36033 -1.59319 -0.01778 1.78881 -2.62244 -1.80934 -0.00275 1.86918 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000014 0.001630 0.000351 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.129002e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 5 5 6 7 8 9 9 10 10 12 12 13 14 16 16 18 18 20 20 21 23 23 25 26 26 2 3 4 5 6 7 12 10 16 16 18 11 14 13 15 20 23 17 24 19 27 21 22 26 24 25 26 27 28 1.3966 1.413 1.4102 1.4909 1.0292 1.0332 1.5115 1.4976 0.9711 1.8467 0.9784 0.966 0.9946 0.9917 0.9659 1.713 1.6953 0.9653 1.8326 0.9701 1.7516 0.9841 0.9656 1.7826 0.9781 0.9792 1.85 0.9888 0.9657 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 8 9 9 17 9 9 19 13 13 21 14 14 24 21 21 21 25 25 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 16 16 16 18 18 18 20 20 20 23 23 23 26 26 26 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 9 17 24 17 24 24 19 27 27 21 22 22 24 25 25 25 27 28 27 28 28 109.374 110.4948 109.0275 110.3028 109.8851 107.7296 115.4259 117.0479 109.0615 109.8995 109.269 105.8561 107.39 110.2105 105.8253 99.2766 106.3772 106.3677 124.604 88.9307 127.2085 103.0281 101.8687 97.6591 110.3678 106.9693 104.7785 100.0875 105.8181 104.1243 127.121 101.093 111.4996 92.887 113.0457 105.7952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 5 5 16 12 10 20 16 23 18 5 5 16 12 10 20 16 23 6 7 9 13 14 21 24 25 27 6 7 9 13 14 21 24 25 12 10 18 20 23 26 23 26 26 12 10 18 20 23 26 23 26 18 8 1 1 1 1 1 1 1 18 8 1 1 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 179.6968 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 184.3097 164.9982 178.8325 177.3767 178.3242 168.772 171.8512 170.0676 177.2634 180.2323 185.7688 177.3892 180.9477 180.9469 177.893 173.2988 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 6 6 15 15 8 8 17 17 24 24 8 8 9 9 17 17 9 9 9 19 19 19 13 13 13 22 22 22 14 14 14 24 24 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 23 23 23 23 23 5 5 5 5 5 5 10 10 10 10 12 12 12 12 23 23 23 23 20 20 20 20 18 18 18 18 18 18 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 24 25 24 25 21 22 21 22 19 27 19 27 19 27 14 25 14 25 14 25 21 25 28 21 25 28 25 27 28 25 27 28 21 27 28 21 27 84.8181 -144.7354 -35.0426 95.4038 -155.2426 -24.7961 69.9455 -46.8708 -156.1033 87.0805 53.4757 -61.7656 -80.1191 164.6395 59.5881 -47.9962 -58.3311 -165.9154 35.9947 -77.2642 153.9722 40.7133 -6.5881 -104.9128 -122.625 139.0503 99.5835 1.2588 -12.4006 94.7371 -111.2761 -4.1385 113.4602 -139.4022 135.289 7.7653 -106.9117 31.0879 -96.4358 148.8872 8.157 -93.5689 154.5143 122.3349 20.609 -91.3078 -1.0143 102.4763 -150.2629 -103.6654 -0.1748 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0282381184 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:1.5695,.96,-.1318;2.1366,2.2254,-.0485;.3072,1.0506,-.7192;2.3775,.0994,-.8672;1.4681,.4176,1.2615;.8287,.9434,1.8888;1.3048,-.6074,1.3756;.8344,-1.6572,-2.117;-1.3202,-.912,-2.5181;1.111,-2.0226,1.6111;1.8458,-2.4864,1.1937;-.0886,1.7022,2.7432;-.9245,1.8067,2.2127;.2957,-2.3202,1.1168;.2737,2.5923,2.8218;.0177,-2.1352,-2.2981;.2323,-2.7391,-3.017;-2.0277,-.2395,-2.4844;-1.5542,.5985,-2.5042;-2.277,1.9443,1.2675;-2.4328,1.0603,.8675;-1.9895,2.4929,.5301;-1.022,-2.7654,.2574;-.6722,-2.7058,-.6491;-1.6389,-2.0088,.3132;-2.6694,-.5072,.1222;-2.4904,-.3807,-.8424;-3.5989,-.754,.1775; 0.000000 1.389212 0.000000 1.395203 2.275299 0.000000 1.390807 2.290924 2.283143 0.000000 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3.12009 3.12868 3.14023 3.14975 3.16046 3.17912 3.18819 3.22695 3.23954 3.27314 3.29894 3.31278 3.31321 3.31865 3.33863 3.35432 3.37151 3.47893 3.58456 3.65593 3.68691 3.70556 3.71450 3.72864 3.76240 3.77980 3.80473 3.80607 3.80971 3.83275 3.83718 3.85560 3.89028 3.89299 3.90526 3.91557 3.92084 3.93096 3.94640 3.94705 3.95668 3.97177 3.98634 4.10626 4.26457 4.28410 4.41366 4.66410 4.66654 4.98775 4.99864 5.01129 5.01333 5.02073 5.04262 5.09575 5.11505 5.34049 5.39374 5.39990 5.42095 5.43356 5.45735 5.50360 5.60415 5.61910 5.66612 5.67272 5.67938 5.68163 5.69340 5.73593 5.85881 6.31925 6.33448 6.34523 6.41061 6.41868 6.44670 6.46658 6.60809 6.63199 14.57982 49.88741 49.89913 49.90323 49.91074 49.93125 49.93844 49.95413 49.97061 66.83620 66.84514 66.85657 1-A. -5.9466 -0.1566 -1.3080 6.0908 -70.1074 -67.6042 -86.6078 15.5000 4.2643 -8.0305 4.6657 7.1690 -11.8347 15.5000 4.2643 -8.0305 -7.1947 -35.0257 -41.4383 -65.7781 -2.6906 -3.8084 2.3820 -4.9078 8.1140 -31.5137 -1479.4444 -1258.4987 -932.5261 208.3081 32.6736 -10.3407 -39.5403 1.6269 -26.1195 -348.4467 -535.8636 -301.8841 24.9256 -18.0549 29.5128 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5638,.8788,-.3267;2.5344,1.8749,-.4537;.312,1.3889,-.7384;1.9102,-.2494,-1.0986;1.4922,.4489,1.099;.889,1.023,1.7039;1.2983,-.5498,1.2794;.8911,-1.5736,-2.0062;-1.1426,-.7748,-2.4032;1.0224,-1.9741,1.6512;1.778,-2.5278,1.415;-.0256,1.8075,2.6165;-.9197,1.8343,2.1883;.2585,-2.3121,1.1114;.2671,2.7263,2.6728;.1278,-2.1092,-2.2772;.4261,-2.6537,-3.0164;-1.6857,.024,-2.2476;-1.0491,.6512,-1.8702;-2.4586,1.7998,1.4366;-2.6036,.9335,.9927;-2.4356,2.4441,.7178;-1.0524,-2.813,.1602;-.6761,-2.6815,-.733;-1.7264,-2.1074,.2419;-2.824,-.6211,.1488;-2.516,-.3887,-.7616;-3.7588,-.8465,.0605; 0.000000 1.396557 0.000000 1.413024 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5.609784 0.965918 1.561706 5.274810 0.000000 3.846428 4.999018 3.826083 2.832908 4.450257 5.122535 4.056110 0.971099 1.846746 4.031294 4.065821 6.270048 6.049001 3.397263 6.921345 0.000000 4.583393 5.614315 4.641660 3.414914 5.263045 6.001210 4.862286 1.550308 2.523297 4.754401 4.634768 7.199767 7.003079 4.145365 7.831809 0.965299 0.000000 3.870341 4.944969 2.851560 3.784894 4.634585 4.820996 4.655483 3.041483 0.978365 5.150451 5.650066 5.440312 4.852009 4.529970 5.943662 2.800042 3.495789 0.000000 3.043168 4.042844 1.917678 3.188043 3.913413 4.082706 4.107599 2.955122 1.525227 4.856260 5.374971 4.744990 4.229414 4.402389 5.165002 3.028335 3.796364 0.970146 0.000000 4.487399 5.339319 3.546164 5.450892 4.188919 3.446874 4.433841 5.869682 4.806712 5.138627 6.056102 2.703987 1.713001 4.939229 3.133072 5.980183 6.927077 4.162289 3.773696 0.000000 4.371564 5.420019 3.421161 5.113385 4.125656 3.565352 4.184099 5.243288 4.072491 4.694212 5.599699 3.169608 2.253061 4.328938 3.778580 5.235602 6.174165 3.488527 3.269917 0.984104 0.000000 4.419962 5.137795 3.283755 5.425847 4.421911 3.747626 4.818750 5.884658 4.666237 5.687648 6.554346 3.133433 2.198219 5.480381 3.347627 6.022804 6.936943 3.900413 3.440137 0.965566 1.544521 0.000000 4.550945 5.934512 4.508316 4.115075 4.242197 4.568075 3.449733 3.163336 3.276234 2.689203 3.109152 5.332627 5.072330 1.695318 6.223993 2.798125 3.507499 3.774580 4.015391 4.988417 4.139524 5.464530 0.000000 4.225837 5.580829 4.188560 3.569003 4.225726 4.702264 3.534420 2.303181 2.577350 3.011593 3.264945 5.638531 5.383824 2.100392 6.460091 1.832643 2.535731 3.260818 3.541050 5.288260 4.445349 5.609958 0.978098 0.000000 4.479539 5.873419 4.164141 4.298144 4.198663 4.333339 3.556916 3.491432 3.018811 3.091959 3.719351 4.884523 4.469564 2.176662 5.766165 3.127942 3.943113 3.277541 3.539719 4.150886 3.252791 4.630956 0.979170 1.543655 0.000000 4.661336 5.941776 3.828987 4.909812 4.547172 4.348307 4.275084 4.399197 3.059951 4.345410 5.139683 4.451834 3.716882 3.645230 5.208732 4.100364 4.971187 2.730327 2.974092 2.766375 1.782628 3.141665 2.818316 3.104134 1.849977 0.000000 4.294178 5.542970 3.340295 4.441155 4.497615 4.434591 4.328997 3.815924 2.174894 4.566756 5.267916 4.736772 4.023935 3.860742 5.407794 3.499559 4.343972 1.751588 2.112392 3.102414 2.198557 3.196849 2.978078 2.939814 2.141101 0.988757 0.000000 5.608611 6.875638 4.712348 5.817014 5.507215 5.272405 5.210399 5.140215 3.594387 5.163576 5.942864 5.245379 4.446921 4.403582 5.983097 4.708011 5.499714 3.222265 3.648724 3.253785 2.317787 3.607035 3.346932 3.674205 2.398683 0.965690 1.558848 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2644,-1.2759,-.4943;2.4023,-1.9011,-1.0088;.8725,-.2299,-1.3597;.2152,-2.2061,-.3444;1.5801,-.7263,.8552;2.0159,.2061,.8616;.8258,-.7511,1.5608;-1.6786,-2.0652,-.4417;-2.2097,-.2589,-1.6194;-.1958,-.7386,2.6559;-.3719,-1.6412,2.9515;2.61,1.5948,.9199;2.0136,2.1943,.4017;-1.058,-.3972,2.2965;3.4617,1.6128,.4646;-2.5623,-1.6638,-.4738;-3.1806,-2.3813,-.6603;-1.7891,.4919,-2.0848;-.8454,.2698,-2.0499;.9198,3.198,-.4529;-.0065,2.9023,-.3011;1.0753,3.0474,-1.3939;-2.49,.1994,1.6125;-2.6374,-.4688,.9136;-2.2349,1.007,1.1211;-1.6727,2.3172,-.0577;-1.7842,1.728,-.8439;-2.3171,3.0279,-.1684; 0.5446828 0.4967132 0.4023152 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.79D-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 -2.33957044e+00 -6.16268339e-02 -5.14588309e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 -0.001439153 -0.003708510 0.007095898 0.004411794 0.009844946 0.000688442 -0.008637330 -0.000337925 -0.003785215 0.004929747 -0.007358310 -0.004905761 -0.000021554 -0.000546500 0.001648427 0.002280573 -0.001422904 -0.003097798 0.000492479 0.004047313 -0.001568165 0.003370315 0.002696692 0.001403297 0.002201322 -0.002488539 -0.000052479 -0.000240095 -0.001919904 0.001744457 0.002091329 -0.001523247 -0.000362658 -0.001281258 0.000289298 0.002660452 -0.000265605 0.000090331 0.000262879 0.000019285 -0.000276815 0.000224739 0.000912425 0.001992032 0.001183144 -0.003110724 -0.000051698 0.001555712 0.000393912 -0.002113283 -0.002353376 -0.002310573 -0.000525646 -0.000717857 0.001358933 0.003395736 -0.000104960 -0.001539513 0.000909211 0.002132755 -0.000624508 -0.002526169 -0.001271156 0.000386988 0.002386618 -0.002131603 -0.000800198 -0.002233269 0.001375409 0.001101072 0.000319929 -0.003396987 -0.002247363 0.002056394 0.000102449 0.000988770 -0.000321280 0.001693470 0.000063958 0.000035354 -0.000627222 -0.002485027 -0.000709857 0.000603710 0.009844946 0.002635394 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.557178297877 -936.557201244601 -0.000022946723 -936.557201354623 -0.000000110022 -936.557201458473 -0.000000103850 -936.557201462575 -0.000000004103 -936.557201462787 -0.000000000211 -936.557201462845 -0.000000000058 -936.557201463 7 9.335171630842e+02 -4.100431051346e+03 1.290352495890e+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) PT56937.500S Fri May 5 11:55:07 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 0.917305 -0.426317 -0.395413 -0.411881 -0.958125 0.582262 0.610030 0.314630 0.386133 -0.794828 0.327676 -0.785735 0.471124 0.471811 0.328587 -0.651499 0.349994 -0.657655 0.300079 -0.689894 0.404862 0.297420 -0.732704 0.369015 0.377351 -0.765350 0.428044 0.333079 -0.00000 -24.65689 -24.65324 -24.64721 -19.16220 -19.14045 -19.13527 -19.13486 -19.13147 -19.12657 -19.12343 -19.11796 -6.87259 -1.21015 -1.16850 -1.16270 -1.06337 -1.03259 -1.02786 -1.02418 -1.01907 -1.00954 -1.00647 -0.99857 -0.59811 -0.58323 -0.55233 -0.54386 -0.54181 -0.54086 -0.53938 -0.53280 -0.52672 -0.52466 -0.51099 -0.50368 -0.44516 -0.43718 -0.42921 -0.42593 -0.42229 -0.41129 -0.40973 -0.40132 -0.39898 -0.39714 -0.39030 -0.37841 -0.37657 -0.36587 -0.34087 -0.33589 -0.33490 -0.32805 -0.32464 -0.32376 -0.31988 -0.00584 0.01861 0.02438 0.02881 0.05754 0.06702 0.07339 0.08370 0.09028 0.10739 0.11243 0.12202 0.12388 0.13328 0.13760 0.14379 0.15267 0.15864 0.16167 0.16836 0.17352 0.17730 0.18285 0.19124 0.19707 0.20030 0.20522 0.20802 0.21800 0.22257 0.22584 0.22748 0.24179 0.24457 0.24917 0.25546 0.26167 0.26537 0.26797 0.27580 0.27953 0.28270 0.28553 0.29006 0.29371 0.29897 0.30312 0.30676 0.31605 0.32330 0.32558 0.32692 0.34035 0.34626 0.36289 0.37327 0.39459 0.39646 0.40962 0.42465 0.42919 0.45016 0.46057 0.48087 0.48746 0.50334 0.50838 0.52191 0.52871 0.53866 0.54709 0.54892 0.56361 0.56935 0.57528 0.57638 0.58905 0.59965 0.60519 0.61825 0.62607 0.63019 0.65871 0.66377 0.68399 0.69708 0.70667 0.76941 0.92869 0.94357 0.94963 0.96167 0.97214 0.97711 0.99187 0.99909 1.01214 1.01862 1.02428 1.03295 1.04346 1.05272 1.06236 1.06852 1.07337 1.08699 1.09645 1.10643 1.11627 1.12058 1.12431 1.14650 1.15391 1.19023 1.22854 1.23532 1.26784 1.27148 1.27416 1.28587 1.29290 1.30965 1.31765 1.32262 1.32944 1.34250 1.36045 1.36933 1.37418 1.37938 1.38867 1.39553 1.40351 1.41021 1.42516 1.43270 1.43663 1.44680 1.45876 1.47229 1.48866 1.50110 1.50392 1.51686 1.53931 1.54678 1.56653 1.57572 1.60361 1.61290 1.61731 1.62780 1.65054 1.66358 1.67823 1.69135 1.70910 1.73229 1.74119 1.76257 1.76638 1.81392 1.82355 1.84926 1.88726 1.99277 2.00438 2.01753 2.02089 2.03033 2.03889 2.05213 2.06972 2.11604 2.18813 2.21457 2.23120 2.27241 2.28452 2.29047 2.32714 2.34175 2.36454 2.37284 2.38023 2.43097 2.44633 2.49453 2.54034 2.58436 2.60634 2.61802 2.63558 2.69513 2.70270 2.71896 2.72898 2.74377 2.77332 2.77421 2.80546 2.83900 2.85607 2.87994 3.06842 3.08343 3.09231 3.10070 3.10831 3.11929 3.12677 3.13188 3.14071 3.15060 3.16830 3.17393 3.17942 3.20987 3.22465 3.27413 3.29836 3.30370 3.31295 3.31941 3.32445 3.35609 3.37397 3.47249 3.60469 3.67570 3.69244 3.70605 3.71600 3.72191 3.75959 3.78201 3.79697 3.80188 3.80870 3.82161 3.82265 3.83633 3.87211 3.87878 3.90581 3.91365 3.91875 3.92238 3.93323 3.94101 3.94788 3.95768 3.97401 4.08631 4.23209 4.24745 4.38011 4.64776 4.66379 4.98367 4.99593 5.00659 5.01355 5.02494 5.05969 5.08510 5.10604 5.34487 5.39054 5.40381 5.41565 5.43423 5.45342 5.50734 5.56443 5.63882 5.65741 5.66336 5.67071 5.68032 5.68524 5.74065 5.80001 6.31717 6.32396 6.35308 6.40316 6.40898 6.46480 6.49035 6.62352 6.65479 14.54917 49.87363 49.89596 49.90144 49.91250 49.92817 49.93691 49.94762 49.96168 66.82320 66.83576 66.84239 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 1.022859 -0.414601 -0.429444 -0.458354 -0.936700 0.584245 0.597724 0.327576 0.365343 -0.768197 0.326345 -0.763554 0.449552 0.447496 0.330104 -0.691853 0.366083 -0.685495 0.318710 -0.691809 0.401217 0.297608 -0.757016 0.383636 0.384078 -0.772950 0.427967 0.339429 -0.00000 -1.57500924e+00 1.60587295e-01 -2.73605593e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0033 0.4082 -0.6954 4.0837 -68.2828 -69.2959 -86.5551 13.9230 2.8157 -13.2906 6.4285 5.4153 -11.8438 13.9230 2.8157 -13.2906 2.9117 -21.5521 -2.9253 -71.0042 14.8575 -19.7029 13.8558 -18.7786 -6.5917 -20.9261 -1322.6782 -1352.4955 -915.6910 170.6367 74.3124 -15.3982 -69.3837 -46.6562 -67.0226 -341.4840 -486.6879 -300.0560 -20.5828 3.8791 35.6159 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.5572015 3.022E-9 2.233E-5 -0.9555828,5.2707181,-4.3151353,-9.6409522,2.8433433,11.9490358 C01 [X(B1F3H16O8)] -0.9218359 -0.9733161 -0.8855375 -0.000085552 0.000072918 -0.000022253 0.000023913 0.000003419 0.000001240 0.000037304 -0.000025072 0.000006646 0.000031223 -0.000041749 -0.000032333 0.000037012 -0.000014006 0.000033530 -0.000030064 0.000002323 0.000003501 -0.000013082 -0.000016429 0.000001596 -0.000007839 0.000012346 0.000032537 0.000031362 -0.000001305 -0.000017594 -0.000005811 -0.000000712 -0.000029565 -0.000010345 -0.000007245 0.000001436 0.000015835 -0.000001130 0.000010871 0.000017885 -0.000018418 -0.000007281 0.000021856 -0.000004545 0.000014308 0.000001838 -0.000003649 0.000003877 -0.000028136 -0.000001535 -0.000041651 -0.000011753 0.000004793 -0.000000265 -0.000050268 0.000001946 -0.000001572 0.000025820 0.000007398 0.000026910 -0.000013886 0.000007791 0.000009724 -0.000001407 0.000022726 -0.000002651 0.000004934 -0.000002723 -0.000001380 0.000008641 0.000016692 -0.000013997 -0.000006127 -0.000009988 0.000014850 -0.000011182 -0.000000712 -0.000004927 0.000004884 -0.000045831 0.000003980 0.000012019 0.000034091 -0.000012246 0.000000925 0.000008607 0.000022709 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5638,.8788,-.3267;2.5344,1.8749,-.4537;.312,1.3889,-.7384;1.9102,-.2494,-1.0986;1.4922,.4489,1.099;.889,1.023,1.7039;1.2983,-.5498,1.2794;.8911,-1.5736,-2.0062;-1.1426,-.7748,-2.4032;1.0224,-1.9741,1.6512;1.778,-2.5278,1.415;-.0256,1.8075,2.6165;-.9197,1.8343,2.1883;.2585,-2.3121,1.1114;.2671,2.7263,2.6728;.1278,-2.1092,-2.2772;.4261,-2.6537,-3.0164;-1.6857,.024,-2.2476;-1.0491,.6512,-1.8702;-2.4586,1.7998,1.4366;-2.6036,.9335,.9927;-2.4356,2.4441,.7178;-1.0524,-2.813,.1602;-.6761,-2.6815,-.733;-1.7264,-2.1074,.2419;-2.824,-.6211,.1488;-2.516,-.3887,-.7616;-3.7588,-.8465,.0605; Gaussian 16 GINC-CIBELES2-329 LAMSABHI Optimization 8h2O-BF3/ CONF78 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:1.5638,.8788,-.3267;2.5344,1.8749,-.4537;.312,1.3889,-.7384;1.9102,-.2494,-1.0986;1.4922,.4489,1.099;.889,1.023,1.7039;1.2983,-.5498,1.2794;.8911,-1.5736,-2.0062;-1.1426,-.7748,-2.4032;1.0224,-1.9741,1.6512;1.778,-2.5278,1.415;-.0256,1.8075,2.6165;-.9197,1.8343,2.1883;.2585,-2.3121,1.1114;.2671,2.7263,2.6728;.1278,-2.1092,-2.2772;.4261,-2.6537,-3.0164;-1.6857,.024,-2.2476;-1.0491,.6512,-1.8702;-2.4586,1.7998,1.4366;-2.6036,.9335,.9927;-2.4356,2.4441,.7178;-1.0524,-2.813,.1602;-.6761,-2.6815,-.733;-1.7264,-2.1074,.2419;-2.824,-.6211,.1488;-2.516,-.3887,-.7616;-3.7588,-.8465,.0605; Optimization 8h2O-BF3/ CONF78 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/CONF78/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 5 5 6 7 8 9 9 10 10 12 12 13 14 16 16 18 18 20 20 21 23 23 25 26 26 2 3 4 5 6 7 12 10 16 16 18 11 14 13 15 20 23 17 24 19 27 21 22 26 24 25 26 27 28 1.3966 1.413 1.4102 1.4909 1.0292 1.0332 1.5115 1.4976 0.9711 1.8467 0.9784 0.966 0.9946 0.9917 0.9659 1.713 1.6953 0.9653 1.8326 0.9701 1.7516 0.9841 0.9656 1.7826 0.9781 0.9792 1.85 0.9888 0.9657 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 8 9 9 17 9 9 19 13 13 21 14 14 24 21 21 21 25 25 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 16 16 16 18 18 18 20 20 20 23 23 23 26 26 26 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 9 17 24 17 24 24 19 27 27 21 22 22 24 25 25 25 27 28 27 28 28 109.374 110.4948 109.0275 110.3028 109.8851 107.7296 115.4259 117.0479 109.0615 109.8995 109.269 105.8561 107.39 110.2105 105.8253 99.2766 106.3772 106.3677 124.604 88.9307 127.2085 103.0281 101.8687 97.6591 110.3678 106.9693 104.7785 100.0875 105.8181 104.1243 127.121 101.093 111.4996 92.887 113.0457 105.7952 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 5 16 12 10 20 16 23 18 5 5 16 12 10 20 16 23 18 6 7 9 13 14 21 24 25 27 6 7 9 13 14 21 24 25 27 12 10 18 20 23 26 23 26 26 12 10 18 20 23 26 23 26 26 18 8 1 1 1 1 1 1 1 18 8 1 1 1 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 179.6968 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 184.3097 164.9982 178.8325 177.3767 178.3242 168.772 171.8512 170.0676 177.2634 180.2323 185.7688 177.3892 180.9477 180.9469 177.893 173.2988 182.5136 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 6 6 15 15 8 8 17 17 24 24 8 8 9 9 17 17 9 9 9 19 19 19 13 13 13 22 22 22 14 14 14 24 24 24 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 23 23 23 23 23 23 5 5 5 5 5 5 10 10 10 10 12 12 12 12 23 23 23 23 20 20 20 20 18 18 18 18 18 18 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 24 25 24 25 21 22 21 22 19 27 19 27 19 27 14 25 14 25 14 25 21 25 28 21 25 28 25 27 28 25 27 28 21 27 28 21 27 28 84.8181 -144.7354 -35.0426 95.4038 -155.2426 -24.7961 69.9455 -46.8708 -156.1033 87.0805 53.4757 -61.7656 -80.1191 164.6395 59.5881 -47.9962 -58.3311 -165.9154 35.9947 -77.2642 153.9722 40.7133 -6.5881 -104.9128 -122.625 139.0503 99.5835 1.2588 -12.4006 94.7371 -111.2761 -4.1385 113.4602 -139.4022 135.289 7.7653 -106.9117 31.0879 -96.4358 148.8872 8.157 -93.5689 154.5143 122.3349 20.609 -91.3078 -1.0143 102.4763 -150.2629 -103.6654 -0.1748 107.0861 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00266 0.00022 0.00062 0.00116 0.00124 0.00181 0.00190 0.00260 0.00316 0.00330 0.00448 0.00486 0.00548 0.00583 0.00650 0.00755 0.00792 0.00879 0.00920 0.00968 0.01046 0.01093 0.01192 0.01214 0.01294 0.01330 0.01406 0.01500 0.01595 0.01659 0.01822 0.01922 0.01969 0.02057 0.02098 0.02238 0.02313 0.02623 0.02820 0.03260 0.03576 0.04016 0.04205 0.04533 0.05314 0.05577 0.06048 0.06470 0.06815 0.07108 0.07583 0.09074 0.09700 0.11538 0.14638 0.17868 0.18928 0.27554 0.28243 0.32866 0.33911 0.34575 0.39173 0.41716 0.42166 0.42974 0.44266 0.45429 0.47168 0.47524 0.49776 0.50166 0.52428 0.52440 0.52521 0.52540 0.52703 0.79191 Angle between quadratic step and forces= 71.34 degrees. 1 2 3 0.01018637 0.00004011 0.00000000 0.00002302 0.00000512 0.00000512 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 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.63911 2.67023 2.66480 2.81736 1.94499 1.95244 2.85637 2.83015 1.83511 3.48985 1.84884 1.82550 1.87956 1.87405 1.82532 3.23710 3.20369 1.82415 3.46319 1.83331 3.31002 1.85969 1.82465 3.36868 1.84834 1.85036 3.49595 1.86848 1.82489 1.90894 1.92850 1.90289 1.92515 1.91786 1.88024 2.01456 2.04287 1.90348 1.91811 1.90710 1.84754 1.87431 1.92354 1.84700 1.73270 1.85663 1.85647 2.17475 1.55213 2.22021 1.79818 1.77794 1.70447 1.92628 1.86697 1.82873 1.74686 1.84687 1.81731 2.21868 1.76441 1.94604 1.62118 1.97302 1.84647 3.13630 3.21681 2.87976 3.12122 3.09581 3.11234 2.94563 2.99937 2.96824 3.09383 3.14565 3.24228 3.09603 3.15813 3.15812 3.10482 3.02463 3.18546 1.48036 -2.52611 -0.61161 1.66511 -2.70949 -0.43277 1.22078 -0.81805 -2.72452 1.51984 0.93333 -1.07801 -1.39834 2.87350 1.04001 -0.83769 -1.01807 -2.89577 0.62823 -1.34851 2.68732 0.71058 -0.11498 -1.83107 -2.14021 2.42689 1.73806 0.02197 -0.21643 1.65347 -1.94213 -0.07223 1.98025 -2.43303 2.36124 0.13553 -1.86596 0.54259 -1.68312 2.59857 0.14237 -1.63308 2.69678 2.13515 0.35970 -1.59362 -0.01770 1.78855 -2.62258 -1.80930 -0.00305 1.86900 0.00002 -0.00004 0.00006 0.00005 0.00002 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00000 -0.00000 -0.00000 -0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00002 -0.00003 -0.00001 0.00001 -0.00000 0.00001 0.00003 -0.00000 0.00001 0.00002 -0.00000 -0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00001 0.00002 0.00000 0.00003 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00002 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00075 0.00110 0.00010 0.00011 0.00027 -0.00032 -0.00097 0.00048 -0.00255 0.00021 -0.00001 -0.00003 -0.00006 -0.00001 0.00058 -0.00026 -0.00003 0.00223 -0.00009 -0.00119 -0.00009 0.00003 0.00101 -0.00005 0.00015 -0.00266 0.00006 -0.00001 0.00026 -0.00045 0.00012 0.00008 0.00046 -0.00048 0.00086 -0.00033 -0.00010 -0.00091 -0.00090 0.00025 0.00267 0.00026 0.00015 0.00015 0.00003 -0.00461 -0.00092 0.00549 -0.00045 -0.00078 -0.00176 -0.00049 -0.00350 -0.00052 -0.00015 0.00125 0.00135 -0.00063 0.00343 -0.00681 -0.00031 0.00342 -0.00121 0.00040 0.00200 -0.00181 -0.00107 0.00220 0.00011 -0.00374 -0.00357 0.00111 -0.00325 -0.00084 -0.00031 0.00258 -0.00129 0.00206 0.00127 -0.00539 -0.00032 -0.00263 0.00281 0.00323 0.00213 0.00256 0.00206 0.00248 -0.00638 -0.00510 -0.00531 -0.00403 -0.00140 -0.00375 -0.00227 -0.00461 -0.00243 -0.00254 -0.00148 -0.00160 0.00756 0.00934 0.01013 0.01191 0.00327 0.00426 0.00371 0.00470 -0.00099 -0.00001 -0.00163 -0.00061 -0.00275 -0.00173 -0.00693 -0.00591 0.00383 0.00053 -0.00009 0.00520 0.00190 0.00128 -0.00950 -0.00851 -0.00527 -0.01302 -0.01203 -0.00879 0.00805 0.00273 0.00470 0.00642 0.00109 0.00306 -0.00004 -0.00075 0.00110 0.00010 0.00011 0.00027 -0.00031 -0.00097 0.00048 -0.00255 0.00021 -0.00001 -0.00003 -0.00005 -0.00001 0.00058 -0.00026 -0.00003 0.00223 -0.00009 -0.00119 -0.00009 0.00003 0.00101 -0.00005 0.00015 -0.00266 0.00006 -0.00001 0.00026 -0.00045 0.00012 0.00008 0.00046 -0.00048 0.00087 -0.00033 -0.00010 -0.00090 -0.00089 0.00024 0.00267 0.00025 0.00015 0.00016 0.00003 -0.00461 -0.00093 0.00548 -0.00046 -0.00079 -0.00176 -0.00049 -0.00351 -0.00053 -0.00015 0.00127 0.00135 -0.00063 0.00344 -0.00682 -0.00031 0.00343 -0.00122 0.00040 0.00200 -0.00180 -0.00108 0.00219 0.00012 -0.00375 -0.00356 0.00110 -0.00326 -0.00084 -0.00031 0.00257 -0.00128 0.00207 0.00127 -0.00539 -0.00032 -0.00264 0.00280 0.00324 0.00213 0.00256 0.00205 0.00249 -0.00637 -0.00510 -0.00531 -0.00404 -0.00140 -0.00375 -0.00227 -0.00462 -0.00242 -0.00253 -0.00148 -0.00159 0.00756 0.00934 0.01013 0.01191 0.00327 0.00426 0.00371 0.00470 -0.00099 -0.00000 -0.00163 -0.00061 -0.00274 -0.00172 -0.00693 -0.00591 0.00383 0.00053 -0.00010 0.00520 0.00190 0.00127 -0.00950 -0.00850 -0.00527 -0.01302 -0.01202 -0.00879 0.00806 0.00273 0.00471 0.00642 0.00109 0.00306 2.63907 2.66948 2.66590 2.81746 1.94510 1.95271 2.85606 2.82917 1.83559 3.48729 1.84905 1.82549 1.87953 1.87400 1.82531 3.23768 3.20342 1.82412 3.46543 1.83322 3.30883 1.85960 1.82469 3.36969 1.84829 1.85051 3.49329 1.86854 1.82488 1.90920 1.92805 1.90301 1.92523 1.91831 1.87976 2.01543 2.04254 1.90338 1.91720 1.90621 1.84778 1.87698 1.92379 1.84715 1.73287 1.85666 1.85186 2.17382 1.55762 2.21975 1.79739 1.77619 1.70398 1.92277 1.86643 1.82858 1.74812 1.84822 1.81668 2.22212 1.75758 1.94572 1.62461 1.97180 1.84688 3.13830 3.21501 2.87868 3.12341 3.09593 3.10859 2.94207 3.00047 2.96498 3.09299 3.14534 3.24485 3.09474 3.16020 3.15939 3.09943 3.02432 3.18283 1.48316 -2.52287 -0.60948 1.66767 -2.70744 -0.43029 1.21441 -0.82315 -2.72982 1.51580 0.93193 -1.08176 -1.40061 2.86889 1.03759 -0.84023 -1.01955 -2.89736 0.63579 -1.33917 2.69745 0.72249 -0.11172 -1.82682 -2.13650 2.43159 1.73707 0.02197 -0.21806 1.65286 -1.94487 -0.07395 1.97333 -2.43894 2.36507 0.13606 -1.86606 0.54778 -1.68122 2.59984 0.13287 -1.64158 2.69151 2.12213 0.34768 -1.60241 -0.00964 1.79128 -2.61788 -1.80288 -0.00196 1.87207 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000014 0.037217 0.010177 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.978092e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 940.0208170471 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) -0.0286813018 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.396557 0.000000 1.413024 2.292657 0.000000 1.410153 2.306065 2.316883 0.000000 1.490880 2.351748 2.377489 2.343438 0.000000 2.144693 2.844014 2.536076 3.242810 1.029246 0.000000 2.165897 3.226579 2.966944 2.473774 1.033188 1.679703 0.000000 3.047531 4.123430 3.274020 1.901557 3.754209 4.528522 3.465443 0.000000 3.790822 4.933660 3.093333 3.361172 4.550244 4.922185 4.423821 2.220742 0.000000 3.513433 4.640181 4.186207 3.365094 2.529102 3.000544 1.497648 3.681563 4.750127 0.000000 3.832014 4.842301 4.703866 3.395080 3.007012 3.671780 2.039850 3.660771 5.116748 0.966010 0.000000 3.471504 3.998053 3.397733 4.666897 2.540122 1.511528 3.016155 5.800156 5.754433 4.041119 4.846768 0.000000 3.661443 4.348870 3.206410 4.811835 2.987147 2.040640 3.380738 5.699747 5.285765 4.308637 5.186840 0.991705 0.000000 3.735538 5.016041 4.137896 3.444881 3.024143 3.445571 2.053133 3.265739 4.083998 0.994619 1.564440 4.395166 4.443081 0.000000 3.753900 3.954811 3.664295 5.077157 3.027203 2.055844 3.706373 6.385269 6.325416 4.869034 5.609784 0.965918 1.561706 5.274810 0.000000 3.846428 4.999018 3.826083 2.832908 4.450257 5.122535 4.056110 0.971099 1.846746 4.031294 4.065821 6.270048 6.049001 3.397263 6.921345 0.000000 4.583393 5.614315 4.641660 3.414914 5.263045 6.001210 4.862286 1.550308 2.523297 4.754401 4.634768 7.199767 7.003079 4.145365 7.831809 0.965299 0.000000 3.870341 4.944969 2.851560 3.784894 4.634585 4.820996 4.655483 3.041483 0.978365 5.150451 5.650066 5.440312 4.852009 4.529970 5.943662 2.800042 3.495789 0.000000 3.043168 4.042844 1.917678 3.188043 3.913413 4.082706 4.107599 2.955122 1.525227 4.856260 5.374971 4.744990 4.229414 4.402389 5.165002 3.028335 3.796364 0.970146 0.000000 4.487399 5.339319 3.546164 5.450892 4.188919 3.446874 4.433841 5.869682 4.806712 5.138627 6.056102 2.703987 1.713001 4.939229 3.133072 5.980183 6.927077 4.162289 3.773696 0.000000 4.371564 5.420019 3.421161 5.113385 4.125656 3.565352 4.184099 5.243288 4.072491 4.694212 5.599699 3.169608 2.253061 4.328938 3.778580 5.235602 6.174165 3.488527 3.269917 0.984104 0.000000 4.419962 5.137795 3.283755 5.425847 4.421911 3.747626 4.818750 5.884658 4.666237 5.687648 6.554346 3.133433 2.198219 5.480381 3.347627 6.022804 6.936943 3.900413 3.440137 0.965566 1.544521 0.000000 4.550945 5.934512 4.508316 4.115075 4.242197 4.568075 3.449733 3.163336 3.276234 2.689203 3.109152 5.332627 5.072330 1.695318 6.223993 2.798125 3.507499 3.774580 4.015391 4.988417 4.139524 5.464530 0.000000 4.225837 5.580829 4.188560 3.569003 4.225726 4.702264 3.534420 2.303181 2.577350 3.011593 3.264945 5.638531 5.383824 2.100392 6.460091 1.832643 2.535731 3.260818 3.541050 5.288260 4.445349 5.609958 0.978098 0.000000 4.479539 5.873419 4.164141 4.298144 4.198663 4.333339 3.556916 3.491432 3.018811 3.091959 3.719351 4.884523 4.469564 2.176662 5.766165 3.127942 3.943113 3.277541 3.539719 4.150886 3.252791 4.630956 0.979170 1.543655 0.000000 4.661336 5.941776 3.828987 4.909812 4.547172 4.348307 4.275084 4.399197 3.059951 4.345410 5.139683 4.451834 3.716882 3.645230 5.208732 4.100364 4.971187 2.730327 2.974092 2.766375 1.782628 3.141665 2.818316 3.104134 1.849977 0.000000 4.294178 5.542970 3.340295 4.441155 4.497615 4.434591 4.328997 3.815924 2.174894 4.566756 5.267916 4.736772 4.023935 3.860742 5.407794 3.499559 4.343972 1.751588 2.112392 3.102414 2.198557 3.196849 2.978078 2.939814 2.141101 0.988757 0.000000 5.608611 6.875638 4.712348 5.817014 5.507215 5.272405 5.210399 5.140215 3.594387 5.163576 5.942864 5.245379 4.446921 4.403582 5.983097 4.708011 5.499714 3.222265 3.648724 3.253785 2.317787 3.607035 3.346932 3.674205 2.398683 0.965690 1.558848 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2644,-1.2759,-.4943;2.4023,-1.9011,-1.0088;.8725,-.2299,-1.3597;.2152,-2.2061,-.3444;1.5801,-.7263,.8552;2.0159,.2061,.8616;.8258,-.7511,1.5608;-1.6786,-2.0652,-.4417;-2.2097,-.2589,-1.6194;-.1958,-.7386,2.6559;-.3719,-1.6412,2.9515;2.61,1.5948,.9199;2.0136,2.1943,.4017;-1.058,-.3972,2.2965;3.4617,1.6128,.4646;-2.5623,-1.6638,-.4738;-3.1806,-2.3813,-.6603;-1.7891,.4919,-2.0848;-.8454,.2698,-2.0499;.9198,3.198,-.4529;-.0065,2.9023,-.3011;1.0753,3.0474,-1.3939;-2.49,.1994,1.6125;-2.6374,-.4688,.9136;-2.2349,1.007,1.1211;-1.6727,2.3172,-.0577;-1.7842,1.728,-.8439;-2.3171,3.0279,-.1684; 0.5446828 0.4967132 0.4023152 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= 1.79D-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 -936.557201462841 -936.557201463 1 9.335171563975e+02 -4.100431054573e+03 1.290352505805e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8723 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 870000000 NMat= 84 IRICut= 210 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.96D-14 1.15D-09 XBig12= 3.92D+01 1.06D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.96D-14 1.15D-09 XBig12= 1.66D+00 1.30D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 3.72D-02 1.68D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 1.17D-04 7.82D-04. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 2.13D-07 2.90D-05. 59 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 2.59D-10 9.86D-07. 7 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 2.40D-13 3.46D-08. 2 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 2.67D-16 1.29D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 488 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 107.164 1.322 105.731 -1.539 -1.594 100.598 101.261 1.095 99.579 -1.913 -1.739 93.630 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT15443.600S Fri May 5 12:27:20 2023 -24.65689 -24.65324 -24.64721 -19.16220 -19.14045 -19.13527 -19.13486 -19.13147 -19.12657 -19.12343 -19.11796 -6.87259 -1.21015 -1.16850 -1.16270 -1.06337 -1.03259 -1.02786 -1.02418 -1.01907 -1.00954 -1.00647 -0.99857 -0.59811 -0.58323 -0.55233 -0.54386 -0.54181 -0.54086 -0.53938 -0.53280 -0.52672 -0.52466 -0.51099 -0.50368 -0.44516 -0.43718 -0.42921 -0.42593 -0.42229 -0.41129 -0.40973 -0.40132 -0.39898 -0.39713 -0.39030 -0.37841 -0.37657 -0.36587 -0.34087 -0.33589 -0.33490 -0.32805 -0.32464 -0.32376 -0.31988 -0.00584 0.01861 0.02438 0.02881 0.05754 0.06702 0.07339 0.08370 0.09028 0.10739 0.11243 0.12202 0.12388 0.13328 0.13760 0.14379 0.15267 0.15864 0.16167 0.16836 0.17352 0.17730 0.18285 0.19124 0.19707 0.20030 0.20522 0.20802 0.21800 0.22257 0.22584 0.22748 0.24179 0.24457 0.24917 0.25546 0.26167 0.26537 0.26797 0.27580 0.27953 0.28270 0.28553 0.29006 0.29371 0.29897 0.30312 0.30676 0.31605 0.32330 0.32558 0.32692 0.34035 0.34626 0.36289 0.37327 0.39459 0.39646 0.40962 0.42465 0.42919 0.45016 0.46057 0.48087 0.48746 0.50334 0.50838 0.52191 0.52871 0.53866 0.54709 0.54892 0.56361 0.56935 0.57528 0.57638 0.58905 0.59965 0.60519 0.61825 0.62607 0.63019 0.65871 0.66377 0.68399 0.69708 0.70667 0.76941 0.92869 0.94357 0.94963 0.96167 0.97214 0.97711 0.99187 0.99909 1.01214 1.01862 1.02428 1.03295 1.04346 1.05272 1.06236 1.06852 1.07337 1.08699 1.09645 1.10643 1.11627 1.12058 1.12431 1.14650 1.15391 1.19023 1.22854 1.23532 1.26784 1.27148 1.27416 1.28587 1.29290 1.30965 1.31765 1.32262 1.32944 1.34250 1.36045 1.36933 1.37418 1.37938 1.38867 1.39553 1.40351 1.41021 1.42516 1.43270 1.43663 1.44680 1.45876 1.47229 1.48866 1.50110 1.50392 1.51686 1.53931 1.54678 1.56653 1.57572 1.60361 1.61290 1.61731 1.62780 1.65054 1.66358 1.67823 1.69135 1.70910 1.73229 1.74119 1.76257 1.76638 1.81392 1.82355 1.84926 1.88726 1.99277 2.00438 2.01753 2.02089 2.03033 2.03889 2.05213 2.06972 2.11604 2.18813 2.21457 2.23120 2.27241 2.28452 2.29047 2.32714 2.34175 2.36454 2.37284 2.38023 2.43097 2.44633 2.49453 2.54034 2.58436 2.60634 2.61802 2.63558 2.69513 2.70270 2.71896 2.72898 2.74377 2.77332 2.77421 2.80546 2.83900 2.85607 2.87994 3.06842 3.08343 3.09231 3.10070 3.10831 3.11929 3.12677 3.13188 3.14071 3.15060 3.16830 3.17393 3.17942 3.20987 3.22465 3.27413 3.29836 3.30370 3.31295 3.31941 3.32445 3.35609 3.37397 3.47249 3.60469 3.67570 3.69244 3.70605 3.71600 3.72191 3.75959 3.78201 3.79697 3.80188 3.80870 3.82161 3.82265 3.83634 3.87211 3.87878 3.90581 3.91365 3.91875 3.92239 3.93323 3.94101 3.94788 3.95768 3.97401 4.08631 4.23209 4.24745 4.38011 4.64776 4.66379 4.98367 4.99593 5.00659 5.01355 5.02494 5.05969 5.08510 5.10604 5.34487 5.39054 5.40381 5.41565 5.43423 5.45342 5.50734 5.56443 5.63882 5.65741 5.66336 5.67071 5.68032 5.68524 5.74065 5.80001 6.31717 6.32396 6.35308 6.40316 6.40898 6.46480 6.49035 6.62352 6.65479 14.54917 49.87363 49.89596 49.90144 49.91250 49.92817 49.93691 49.94762 49.96168 66.82320 66.83576 66.84239 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 1.022860 -0.414601 -0.429444 -0.458354 -0.936701 0.584245 0.597724 0.327576 0.365343 -0.768196 0.326345 -0.763554 0.449552 0.447496 0.330104 -0.691852 0.366083 -0.685495 0.318710 -0.691809 0.401217 0.297608 -0.757016 0.383636 0.384078 -0.772950 0.427967 0.339429 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 23 26 B F F F O O O O O O O O 1.022860 -0.414601 -0.429444 -0.458354 0.245269 0.005645 0.016103 0.001807 -0.001443 0.007016 0.010698 -0.005555 -0.00000 -1.57500919e+00 1.60587739e-01 -2.73605625e-01 1.07163758e+02 1.32223174e+00 1.05731074e+02 -1.53916444e+00 -1.59381380e+00 1.00598462e+02 -26.3063 -8.1941 -0.0013 -0.0008 -0.0005 12.7599 18.8220 29.9500 33.6140 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 -17.9881 29.8312 32.7129 44.6282 44.8130 54.9536 71.8774 76.9446 93.7194 99.2141 131.4789 136.2281 165.2073 166.3091 190.9752 206.5425 221.7088 228.3893 234.6485 236.8945 253.2860 278.6293 287.3955 312.1310 323.5723 342.2540 348.9144 361.9413 373.6879 385.4870 409.6110 454.2487 490.6022 497.9241 502.7690 508.2832 523.5762 526.3503 562.3216 584.7444 654.0807 680.5187 708.5352 723.6825 743.2449 797.2194 863.4677 871.4273 943.3528 974.5153 1019.7073 1068.6670 1169.0785 1273.8547 1581.5209 1601.9399 1630.2122 1636.0470 1643.9821 1650.6544 1653.2110 1713.8109 2426.6633 2603.0175 3198.5519 3256.3216 3304.7794 3422.5711 3520.6945 3540.3439 3557.9291 3705.3333 3734.5152 3818.8537 3818.9045 3822.8254 3824.7155 3841.0261 6.4672 4.9751 8.2044 6.7437 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EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 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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/ CONF78 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 56 940.0208170471 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) -0.0286813018 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.396557 0.000000 1.413024 2.292657 0.000000 1.410153 2.306065 2.316883 0.000000 1.490880 2.351748 2.377489 2.343438 0.000000 2.144693 2.844014 2.536076 3.242810 1.029246 0.000000 2.165897 3.226579 2.966944 2.473774 1.033188 1.679703 0.000000 3.047531 4.123430 3.274020 1.901557 3.754209 4.528522 3.465443 0.000000 3.790822 4.933660 3.093333 3.361172 4.550244 4.922185 4.423821 2.220742 0.000000 3.513433 4.640181 4.186207 3.365094 2.529102 3.000544 1.497648 3.681563 4.750127 0.000000 3.832014 4.842301 4.703866 3.395080 3.007012 3.671780 2.039850 3.660771 5.116748 0.966010 0.000000 3.471504 3.998053 3.397733 4.666897 2.540122 1.511528 3.016155 5.800156 5.754433 4.041119 4.846768 0.000000 3.661443 4.348870 3.206410 4.811835 2.987147 2.040640 3.380738 5.699747 5.285765 4.308637 5.186840 0.991705 0.000000 3.735538 5.016041 4.137896 3.444881 3.024143 3.445571 2.053133 3.265739 4.083998 0.994619 1.564440 4.395166 4.443081 0.000000 3.753900 3.954811 3.664295 5.077157 3.027203 2.055844 3.706373 6.385269 6.325416 4.869034 5.609784 0.965918 1.561706 5.274810 0.000000 3.846428 4.999018 3.826083 2.832908 4.450257 5.122535 4.056110 0.971099 1.846746 4.031294 4.065821 6.270048 6.049001 3.397263 6.921345 0.000000 4.583393 5.614315 4.641660 3.414914 5.263045 6.001210 4.862286 1.550308 2.523297 4.754401 4.634768 7.199767 7.003079 4.145365 7.831809 0.965299 0.000000 3.870341 4.944969 2.851560 3.784894 4.634585 4.820996 4.655483 3.041483 0.978365 5.150451 5.650066 5.440312 4.852009 4.529970 5.943662 2.800042 3.495789 0.000000 3.043168 4.042844 1.917678 3.188043 3.913413 4.082706 4.107599 2.955122 1.525227 4.856260 5.374971 4.744990 4.229414 4.402389 5.165002 3.028335 3.796364 0.970146 0.000000 4.487399 5.339319 3.546164 5.450892 4.188919 3.446874 4.433841 5.869682 4.806712 5.138627 6.056102 2.703987 1.713001 4.939229 3.133072 5.980183 6.927077 4.162289 3.773696 0.000000 4.371564 5.420019 3.421161 5.113385 4.125656 3.565352 4.184099 5.243288 4.072491 4.694212 5.599699 3.169608 2.253061 4.328938 3.778580 5.235602 6.174165 3.488527 3.269917 0.984104 0.000000 4.419962 5.137795 3.283755 5.425847 4.421911 3.747626 4.818750 5.884658 4.666237 5.687648 6.554346 3.133433 2.198219 5.480381 3.347627 6.022804 6.936943 3.900413 3.440137 0.965566 1.544521 0.000000 4.550945 5.934512 4.508316 4.115075 4.242197 4.568075 3.449733 3.163336 3.276234 2.689203 3.109152 5.332627 5.072330 1.695318 6.223993 2.798125 3.507499 3.774580 4.015391 4.988417 4.139524 5.464530 0.000000 4.225837 5.580829 4.188560 3.569003 4.225726 4.702264 3.534420 2.303181 2.577350 3.011593 3.264945 5.638531 5.383824 2.100392 6.460091 1.832643 2.535731 3.260818 3.541050 5.288260 4.445349 5.609958 0.978098 0.000000 4.479539 5.873419 4.164141 4.298144 4.198663 4.333339 3.556916 3.491432 3.018811 3.091959 3.719351 4.884523 4.469564 2.176662 5.766165 3.127942 3.943113 3.277541 3.539719 4.150886 3.252791 4.630956 0.979170 1.543655 0.000000 4.661336 5.941776 3.828987 4.909812 4.547172 4.348307 4.275084 4.399197 3.059951 4.345410 5.139683 4.451834 3.716882 3.645230 5.208732 4.100364 4.971187 2.730327 2.974092 2.766375 1.782628 3.141665 2.818316 3.104134 1.849977 0.000000 4.294178 5.542970 3.340295 4.441155 4.497615 4.434591 4.328997 3.815924 2.174894 4.566756 5.267916 4.736772 4.023935 3.860742 5.407794 3.499559 4.343972 1.751588 2.112392 3.102414 2.198557 3.196849 2.978078 2.939814 2.141101 0.988757 0.000000 5.608611 6.875638 4.712348 5.817014 5.507215 5.272405 5.210399 5.140215 3.594387 5.163576 5.942864 5.245379 4.446921 4.403582 5.983097 4.708011 5.499714 3.222265 3.648724 3.253785 2.317787 3.607035 3.346932 3.674205 2.398683 0.965690 1.558848 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2644,-1.2759,-.4943;2.4023,-1.9011,-1.0088;.8725,-.2299,-1.3597;.2152,-2.2061,-.3444;1.5801,-.7263,.8552;2.0159,.2061,.8616;.8258,-.7511,1.5608;-1.6786,-2.0652,-.4417;-2.2097,-.2589,-1.6194;-.1958,-.7386,2.6559;-.3719,-1.6412,2.9515;2.61,1.5948,.9199;2.0136,2.1943,.4017;-1.058,-.3972,2.2965;3.4617,1.6128,.4646;-2.5623,-1.6638,-.4738;-3.1806,-2.3813,-.6603;-1.7891,.4919,-2.0848;-.8454,.2698,-2.0499;.9198,3.198,-.4529;-.0065,2.9023,-.3011;1.0753,3.0474,-1.3939;-2.49,.1994,1.6125;-2.6374,-.4688,.9136;-2.2349,1.007,1.1211;-1.6727,2.3172,-.0577;-1.7842,1.728,-.8439;-2.3171,3.0279,-.1684; 0.5446828 0.4967132 0.4023152 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= 1.79D-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 -936.557201462861 -936.557201463 1 9.335171660449e+02 -4.100431056817e+03 1.290352498401e+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. PT204.100S Fri May 5 12:27:46 2023 -24.65689 -24.65324 -24.64721 -19.16220 -19.14045 -19.13527 -19.13486 -19.13147 -19.12657 -19.12343 -19.11796 -6.87259 -1.21015 -1.16850 -1.16270 -1.06336 -1.03259 -1.02786 -1.02418 -1.01907 -1.00954 -1.00647 -0.99857 -0.59811 -0.58323 -0.55233 -0.54386 -0.54181 -0.54086 -0.53938 -0.53280 -0.52672 -0.52466 -0.51099 -0.50368 -0.44516 -0.43718 -0.42921 -0.42593 -0.42229 -0.41129 -0.40973 -0.40132 -0.39898 -0.39713 -0.39030 -0.37841 -0.37657 -0.36587 -0.34087 -0.33589 -0.33490 -0.32805 -0.32464 -0.32376 -0.31988 -0.00584 0.01861 0.02438 0.02881 0.05754 0.06702 0.07339 0.08370 0.09028 0.10739 0.11243 0.12202 0.12388 0.13328 0.13760 0.14379 0.15267 0.15864 0.16167 0.16836 0.17352 0.17730 0.18285 0.19124 0.19707 0.20030 0.20522 0.20802 0.21800 0.22257 0.22584 0.22748 0.24179 0.24457 0.24917 0.25546 0.26167 0.26537 0.26797 0.27580 0.27953 0.28270 0.28553 0.29006 0.29371 0.29897 0.30312 0.30676 0.31605 0.32330 0.32558 0.32692 0.34035 0.34626 0.36289 0.37327 0.39459 0.39646 0.40962 0.42465 0.42919 0.45016 0.46057 0.48087 0.48746 0.50334 0.50838 0.52191 0.52871 0.53866 0.54709 0.54892 0.56361 0.56935 0.57528 0.57638 0.58905 0.59965 0.60519 0.61825 0.62607 0.63019 0.65871 0.66377 0.68399 0.69708 0.70667 0.76941 0.92869 0.94357 0.94963 0.96167 0.97214 0.97711 0.99187 0.99909 1.01214 1.01862 1.02428 1.03295 1.04346 1.05272 1.06236 1.06852 1.07337 1.08699 1.09645 1.10643 1.11627 1.12058 1.12431 1.14650 1.15391 1.19023 1.22854 1.23532 1.26784 1.27148 1.27416 1.28587 1.29290 1.30965 1.31765 1.32262 1.32944 1.34250 1.36045 1.36933 1.37418 1.37938 1.38867 1.39553 1.40351 1.41021 1.42516 1.43270 1.43663 1.44680 1.45876 1.47229 1.48866 1.50110 1.50392 1.51686 1.53931 1.54678 1.56653 1.57572 1.60361 1.61290 1.61731 1.62780 1.65054 1.66358 1.67823 1.69135 1.70910 1.73229 1.74119 1.76257 1.76638 1.81392 1.82355 1.84926 1.88726 1.99277 2.00438 2.01753 2.02089 2.03033 2.03889 2.05213 2.06972 2.11604 2.18813 2.21457 2.23120 2.27241 2.28452 2.29047 2.32714 2.34175 2.36454 2.37284 2.38023 2.43097 2.44633 2.49453 2.54034 2.58436 2.60634 2.61802 2.63558 2.69513 2.70270 2.71896 2.72898 2.74377 2.77332 2.77421 2.80546 2.83900 2.85607 2.87994 3.06842 3.08343 3.09231 3.10070 3.10831 3.11929 3.12677 3.13188 3.14071 3.15060 3.16830 3.17393 3.17942 3.20987 3.22465 3.27413 3.29836 3.30370 3.31295 3.31941 3.32445 3.35609 3.37397 3.47249 3.60469 3.67570 3.69244 3.70605 3.71600 3.72191 3.75959 3.78201 3.79697 3.80188 3.80870 3.82161 3.82265 3.83633 3.87211 3.87878 3.90581 3.91365 3.91875 3.92238 3.93323 3.94101 3.94788 3.95768 3.97401 4.08631 4.23209 4.24745 4.38011 4.64776 4.66379 4.98367 4.99593 5.00659 5.01355 5.02494 5.05969 5.08510 5.10604 5.34487 5.39054 5.40381 5.41565 5.43423 5.45342 5.50734 5.56443 5.63882 5.65741 5.66336 5.67071 5.68032 5.68524 5.74065 5.80001 6.31717 6.32396 6.35308 6.40316 6.40898 6.46480 6.49035 6.62352 6.65479 14.54917 49.87363 49.89596 49.90144 49.91250 49.92817 49.93691 49.94762 49.96168 66.82320 66.83576 66.84239 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 1.022860 -0.414601 -0.429444 -0.458354 -0.936700 0.584245 0.597724 0.327577 0.365343 -0.768197 0.326345 -0.763554 0.449552 0.447496 0.330104 -0.691853 0.366083 -0.685495 0.318710 -0.691809 0.401217 0.297608 -0.757016 0.383636 0.384078 -0.772950 0.427967 0.339429 -0.00000 -4.0033 0.4082 -0.6954 4.0837 -68.2828 -69.2959 -86.5551 13.9230 2.8157 -13.2906 6.4285 5.4154 -11.8438 13.9230 2.8157 -13.2906 2.9117 -21.5521 -2.9253 -71.0042 14.8575 -19.7029 13.8558 -18.7786 -6.5917 -20.9261 -1322.6782 -1352.4955 -915.6910 170.6367 74.3124 -15.3981 -69.3837 -46.6562 -67.0226 -341.4840 -486.6879 -300.0560 -20.5828 3.8791 35.6159 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF78 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5572015 RMSD=2.249e-09 Dipole=-0.9218356,-0.9733161,-0.8855377 Quadrupole=-0.9555812,5.2707189,-4.3151376,-9.6409522,2.8433436,11.9490366 PG=C01 [X(B1F3H16O8)] 0 1.5637664626 0.8788090616 -0.3267285295 0 2.5343562349 1.8749004702 -0.4537298725 0 0.3119626412 1.3888776734 -0.7383769332 0 1.9101923778 -0.2493773837 -1.0985553962 0 1.4921527939 0.4488980008 1.0990245046 0 0.8889908156 1.0230303447 1.7039328196 0 1.2982724806 -0.5497691282 1.2794429857 0 0.891123593 -1.5736366073 -2.0061652073 0 -1.1425640358 -0.774780765 -2.4032026359 0 1.0224354294 -1.974080468 1.6511980103 0 1.7779536158 -2.5277771759 1.4150025772 0 -0.025604875 1.8075054436 2.6165280492 0 -0.9197019593 1.8343233914 2.1883350034 0 0.2584742574 -2.3121387281 1.1114331211 0 0.2671481599 2.7262668204 2.6728458452 0 0.1277944524 -2.1092458223 -2.2772471604 0 0.4260757416 -2.653700891 -3.0164350277 0 -1.6856776764 0.0239857165 -2.2476482455 0 -1.0490594736 0.6512093383 -1.8701687265 0 -2.458565756 1.7997862736 1.4366186406 0 -2.6035605562 0.933530504 0.9927282239 0 -2.4355986117 2.4440796013 0.7178170402 0 -1.0524210084 -2.81301114 0.1602325072 0 -0.6761330026 -2.6814625588 -0.7329518009 0 -1.7264189414 -2.1074346769 0.2418623262 0 -2.8239640681 -0.6211155791 0.1487727911 0 -2.5159688836 -0.3887147788 -0.761594859 0 -3.7588326272 -0.8464564247 0.0604568908 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:1.5638,.8788,-.3267;2.5344,1.8749,-.4537;.312,1.3889,-.7384;1.9102,-.2494,-1.0986;1.4922,.4489,1.099;.889,1.023,1.7039;1.2983,-.5498,1.2794;.8911,-1.5736,-2.0062;-1.1426,-.7748,-2.4032;1.0224,-1.9741,1.6512;1.778,-2.5278,1.415;-.0256,1.8075,2.6165;-.9197,1.8343,2.1883;.2585,-2.3121,1.1114;.2671,2.7263,2.6728;.1278,-2.1092,-2.2772;.4261,-2.6537,-3.0164;-1.6857,.024,-2.2476;-1.0491,.6512,-1.8702;-2.4586,1.7998,1.4366;-2.6036,.9335,.9927;-2.4356,2.4441,.7178;-1.0524,-2.813,.1602;-.6761,-2.6815,-.733;-1.7264,-2.1074,.2419;-2.824,-.6211,.1488;-2.516,-.3887,-.7616;-3.7588,-.8465,.0605; 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/ CONF78 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 56 940.0208170471 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) -0.0286813018 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.396557 0.000000 1.413024 2.292657 0.000000 1.410153 2.306065 2.316883 0.000000 1.490880 2.351748 2.377489 2.343438 0.000000 2.144693 2.844014 2.536076 3.242810 1.029246 0.000000 2.165897 3.226579 2.966944 2.473774 1.033188 1.679703 0.000000 3.047531 4.123430 3.274020 1.901557 3.754209 4.528522 3.465443 0.000000 3.790822 4.933660 3.093333 3.361172 4.550244 4.922185 4.423821 2.220742 0.000000 3.513433 4.640181 4.186207 3.365094 2.529102 3.000544 1.497648 3.681563 4.750127 0.000000 3.832014 4.842301 4.703866 3.395080 3.007012 3.671780 2.039850 3.660771 5.116748 0.966010 0.000000 3.471504 3.998053 3.397733 4.666897 2.540122 1.511528 3.016155 5.800156 5.754433 4.041119 4.846768 0.000000 3.661443 4.348870 3.206410 4.811835 2.987147 2.040640 3.380738 5.699747 5.285765 4.308637 5.186840 0.991705 0.000000 3.735538 5.016041 4.137896 3.444881 3.024143 3.445571 2.053133 3.265739 4.083998 0.994619 1.564440 4.395166 4.443081 0.000000 3.753900 3.954811 3.664295 5.077157 3.027203 2.055844 3.706373 6.385269 6.325416 4.869034 5.609784 0.965918 1.561706 5.274810 0.000000 3.846428 4.999018 3.826083 2.832908 4.450257 5.122535 4.056110 0.971099 1.846746 4.031294 4.065821 6.270048 6.049001 3.397263 6.921345 0.000000 4.583393 5.614315 4.641660 3.414914 5.263045 6.001210 4.862286 1.550308 2.523297 4.754401 4.634768 7.199767 7.003079 4.145365 7.831809 0.965299 0.000000 3.870341 4.944969 2.851560 3.784894 4.634585 4.820996 4.655483 3.041483 0.978365 5.150451 5.650066 5.440312 4.852009 4.529970 5.943662 2.800042 3.495789 0.000000 3.043168 4.042844 1.917678 3.188043 3.913413 4.082706 4.107599 2.955122 1.525227 4.856260 5.374971 4.744990 4.229414 4.402389 5.165002 3.028335 3.796364 0.970146 0.000000 4.487399 5.339319 3.546164 5.450892 4.188919 3.446874 4.433841 5.869682 4.806712 5.138627 6.056102 2.703987 1.713001 4.939229 3.133072 5.980183 6.927077 4.162289 3.773696 0.000000 4.371564 5.420019 3.421161 5.113385 4.125656 3.565352 4.184099 5.243288 4.072491 4.694212 5.599699 3.169608 2.253061 4.328938 3.778580 5.235602 6.174165 3.488527 3.269917 0.984104 0.000000 4.419962 5.137795 3.283755 5.425847 4.421911 3.747626 4.818750 5.884658 4.666237 5.687648 6.554346 3.133433 2.198219 5.480381 3.347627 6.022804 6.936943 3.900413 3.440137 0.965566 1.544521 0.000000 4.550945 5.934512 4.508316 4.115075 4.242197 4.568075 3.449733 3.163336 3.276234 2.689203 3.109152 5.332627 5.072330 1.695318 6.223993 2.798125 3.507499 3.774580 4.015391 4.988417 4.139524 5.464530 0.000000 4.225837 5.580829 4.188560 3.569003 4.225726 4.702264 3.534420 2.303181 2.577350 3.011593 3.264945 5.638531 5.383824 2.100392 6.460091 1.832643 2.535731 3.260818 3.541050 5.288260 4.445349 5.609958 0.978098 0.000000 4.479539 5.873419 4.164141 4.298144 4.198663 4.333339 3.556916 3.491432 3.018811 3.091959 3.719351 4.884523 4.469564 2.176662 5.766165 3.127942 3.943113 3.277541 3.539719 4.150886 3.252791 4.630956 0.979170 1.543655 0.000000 4.661336 5.941776 3.828987 4.909812 4.547172 4.348307 4.275084 4.399197 3.059951 4.345410 5.139683 4.451834 3.716882 3.645230 5.208732 4.100364 4.971187 2.730327 2.974092 2.766375 1.782628 3.141665 2.818316 3.104134 1.849977 0.000000 4.294178 5.542970 3.340295 4.441155 4.497615 4.434591 4.328997 3.815924 2.174894 4.566756 5.267916 4.736772 4.023935 3.860742 5.407794 3.499559 4.343972 1.751588 2.112392 3.102414 2.198557 3.196849 2.978078 2.939814 2.141101 0.988757 0.000000 5.608611 6.875638 4.712348 5.817014 5.507215 5.272405 5.210399 5.140215 3.594387 5.163576 5.942864 5.245379 4.446921 4.403582 5.983097 4.708011 5.499714 3.222265 3.648724 3.253785 2.317787 3.607035 3.346932 3.674205 2.398683 0.965690 1.558848 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2644,-1.2759,-.4943;2.4023,-1.9011,-1.0088;.8725,-.2299,-1.3597;.2152,-2.2061,-.3444;1.5801,-.7263,.8552;2.0159,.2061,.8616;.8258,-.7511,1.5608;-1.6786,-2.0652,-.4417;-2.2097,-.2589,-1.6194;-.1958,-.7386,2.6559;-.3719,-1.6412,2.9515;2.61,1.5948,.9199;2.0136,2.1943,.4017;-1.058,-.3972,2.2965;3.4617,1.6128,.4646;-2.5623,-1.6638,-.4738;-3.1806,-2.3813,-.6603;-1.7891,.4919,-2.0848;-.8454,.2698,-2.0499;.9198,3.198,-.4529;-.0065,2.9023,-.3011;1.0753,3.0474,-1.3939;-2.49,.1994,1.6125;-2.6374,-.4688,.9136;-2.2349,1.007,1.1211;-1.6727,2.3172,-.0577;-1.7842,1.728,-.8439;-2.3171,3.0279,-.1684; 0.5446828 0.4967132 0.4023152 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= 1.79D-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 -936.557201462860 -936.557201463 1 9.335171660449e+02 -4.100431056817e+03 1.290352498401e+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 7.7577 159.82 0.0125 0.000 54 57 0.10967 56 57 0.66724 56 58 -0.10264 -936.272110816 2 Singlet-A 7.8197 158.55 0.0399 0.000 55 57 0.67067 55 59 0.12300 3 Singlet-A 7.8473 158.00 0.0586 0.000 54 57 0.64471 54 58 0.16809 54 59 0.12560 56 57 -0.12147 4 Singlet-A 7.9568 155.82 0.0300 0.000 53 57 0.66557 53 59 0.12904 5 Singlet-A 8.1113 152.85 0.0700 0.000 51 57 0.62900 51 58 -0.21728 52 57 -0.16243 6 Singlet-A 8.1367 152.38 0.1066 0.000 50 58 -0.12089 51 57 0.15479 52 57 0.64658 52 60 0.10144 7 Singlet-A 8.2818 149.71 0.0832 0.000 50 57 0.64973 50 60 0.10459 52 58 -0.18048 8 Singlet-A 8.5921 144.30 0.0131 0.000 56 57 0.11785 56 58 0.67856 9 Singlet-A 8.6610 143.15 0.0039 0.000 54 57 -0.10108 54 58 0.28983 55 58 0.61097 10 Singlet-A 8.6657 143.07 0.0106 0.000 53 58 0.15143 54 57 -0.19040 54 58 0.54517 54 59 0.10032 55 58 -0.31751 11 Singlet-A 8.7574 141.58 0.0090 0.000 53 58 -0.12745 56 59 0.63407 56 60 -0.13214 12 Singlet-A 8.7903 141.05 0.0043 0.000 49 57 -0.16059 50 57 0.16590 52 58 0.19096 53 58 0.51784 54 58 -0.14920 55 59 0.10409 56 59 0.10073 56 60 -0.20671 13 Singlet-A 8.8320 140.38 0.0366 0.000 52 58 -0.12422 54 59 0.32523 55 57 -0.13441 55 59 0.50697 55 60 -0.15484 56 60 0.12836 14 Singlet-A 8.8426 140.21 0.0124 0.000 53 58 0.23334 54 58 -0.17243 54 59 0.34771 55 59 -0.31508 56 60 0.35598 15 Singlet-A 8.8499 140.10 0.0130 0.000 54 59 -0.38360 55 59 0.14765 56 59 0.16955 56 60 0.47465 16 Singlet-A 8.8885 139.49 0.0296 0.000 49 57 0.21341 50 57 -0.10938 52 58 -0.34067 53 57 -0.12416 53 58 0.16037 53 59 0.43680 53 61 0.14288 55 59 -0.11177 56 59 0.10484 17 Singlet-A 8.9059 139.22 0.0029 0.000 49 57 0.17446 51 57 0.20339 51 58 0.51240 51 61 0.10447 52 58 -0.15382 53 59 -0.23287 54 59 -0.11048 18 Singlet-A 8.9287 138.86 0.0351 0.000 49 57 -0.23802 51 57 0.11551 51 58 0.34064 52 58 0.24786 53 58 -0.22815 53 59 0.32951 56 60 0.16120 19 Singlet-A 8.9593 138.39 0.0009 0.000 55 59 0.20377 55 60 0.64968 20 Singlet-A 8.9977 137.80 0.0034 0.000 49 57 -0.34118 50 58 0.36076 52 57 0.11531 52 58 -0.29945 52 59 0.14943 52 60 -0.17601 53 59 -0.10996 53 60 -0.12831 PT10229.100S Fri May 5 12:49:07 2023 -24.65689 -24.65324 -24.64721 -19.16220 -19.14045 -19.13527 -19.13486 -19.13147 -19.12657 -19.12343 -19.11796 -6.87259 -1.21015 -1.16850 -1.16270 -1.06336 -1.03259 -1.02786 -1.02418 -1.01907 -1.00954 -1.00647 -0.99857 -0.59811 -0.58323 -0.55233 -0.54386 -0.54181 -0.54086 -0.53938 -0.53280 -0.52672 -0.52466 -0.51099 -0.50368 -0.44516 -0.43718 -0.42921 -0.42593 -0.42229 -0.41129 -0.40973 -0.40132 -0.39898 -0.39713 -0.39030 -0.37841 -0.37657 -0.36587 -0.34087 -0.33589 -0.33490 -0.32805 -0.32464 -0.32376 -0.31988 -0.00584 0.01861 0.02438 0.02881 0.05754 0.06702 0.07339 0.08370 0.09028 0.10739 0.11243 0.12202 0.12388 0.13328 0.13760 0.14379 0.15267 0.15864 0.16167 0.16836 0.17352 0.17730 0.18285 0.19124 0.19707 0.20030 0.20522 0.20802 0.21800 0.22257 0.22584 0.22748 0.24179 0.24457 0.24917 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1.76638 1.81392 1.82355 1.84926 1.88726 1.99277 2.00438 2.01753 2.02089 2.03033 2.03889 2.05213 2.06972 2.11604 2.18813 2.21457 2.23120 2.27241 2.28452 2.29047 2.32714 2.34175 2.36454 2.37284 2.38023 2.43097 2.44633 2.49453 2.54034 2.58436 2.60634 2.61802 2.63558 2.69513 2.70270 2.71896 2.72898 2.74377 2.77332 2.77421 2.80546 2.83900 2.85607 2.87994 3.06842 3.08343 3.09231 3.10070 3.10831 3.11929 3.12677 3.13188 3.14071 3.15060 3.16830 3.17393 3.17942 3.20987 3.22465 3.27413 3.29836 3.30370 3.31295 3.31941 3.32445 3.35609 3.37397 3.47249 3.60469 3.67570 3.69244 3.70605 3.71600 3.72191 3.75959 3.78201 3.79697 3.80188 3.80870 3.82161 3.82265 3.83633 3.87211 3.87878 3.90581 3.91365 3.91875 3.92238 3.93323 3.94101 3.94788 3.95768 3.97401 4.08631 4.23209 4.24745 4.38011 4.64776 4.66379 4.98367 4.99593 5.00659 5.01355 5.02494 5.05969 5.08510 5.10604 5.34487 5.39054 5.40381 5.41565 5.43423 5.45342 5.50734 5.56443 5.63882 5.65741 5.66336 5.67071 5.68032 5.68524 5.74065 5.80001 6.31717 6.32396 6.35308 6.40316 6.40898 6.46480 6.49035 6.62352 6.65479 14.54917 49.87363 49.89596 49.90144 49.91250 49.92817 49.93691 49.94762 49.96168 66.82320 66.83576 66.84239 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 1.022860 -0.414601 -0.429444 -0.458354 -0.936700 0.584245 0.597724 0.327577 0.365343 -0.768197 0.326345 -0.763554 0.449552 0.447496 0.330104 -0.691853 0.366083 -0.685495 0.318710 -0.691809 0.401217 0.297608 -0.757016 0.383636 0.384078 -0.772950 0.427967 0.339429 -0.00000 -4.0033 0.4082 -0.6954 4.0837 -68.2828 -69.2959 -86.5551 13.9230 2.8157 -13.2906 6.4285 5.4154 -11.8438 13.9230 2.8157 -13.2906 2.9117 -21.5521 -2.9253 -71.0042 14.8575 -19.7029 13.8558 -18.7786 -6.5917 -20.9261 -1322.6782 -1352.4955 -915.6910 170.6367 74.3124 -15.3981 -69.3837 -46.6562 -67.0226 -341.4840 -486.6879 -300.0560 -20.5828 3.8791 35.6159 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF78 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5572015 RMSD=2.249e-09 PG=C01 [X(B1F3H16O8)] 0 1.5637664626 0.8788090616 -0.3267285295 0 2.5343562349 1.8749004702 -0.4537298725 0 0.3119626412 1.3888776734 -0.7383769332 0 1.9101923778 -0.2493773837 -1.0985553962 0 1.4921527939 0.4488980008 1.0990245046 0 0.8889908156 1.0230303447 1.7039328196 0 1.2982724806 -0.5497691282 1.2794429857 0 0.891123593 -1.5736366073 -2.0061652073 0 -1.1425640358 -0.774780765 -2.4032026359 0 1.0224354294 -1.974080468 1.6511980103 0 1.7779536158 -2.5277771759 1.4150025772 0 -0.025604875 1.8075054436 2.6165280492 0 -0.9197019593 1.8343233914 2.1883350034 0 0.2584742574 -2.3121387281 1.1114331211 0 0.2671481599 2.7262668204 2.6728458452 0 0.1277944524 -2.1092458223 -2.2772471604 0 0.4260757416 -2.653700891 -3.0164350277 0 -1.6856776764 0.0239857165 -2.2476482455 0 -1.0490594736 0.6512093383 -1.8701687265 0 -2.458565756 1.7997862736 1.4366186406 0 -2.6035605562 0.933530504 0.9927282239 0 -2.4355986117 2.4440796013 0.7178170402 0 -1.0524210084 -2.81301114 0.1602325072 0 -0.6761330026 -2.6814625588 -0.7329518009 0 -1.7264189414 -2.1074346769 0.2418623262 0 -2.8239640681 -0.6211155791 0.1487727911 0 -2.5159688836 -0.3887147788 -0.761594859 0 -3.7588326272 -0.8464564247 0.0604568908 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:1.5638,.8788,-.3267;2.5344,1.8749,-.4537;.312,1.3889,-.7384;1.9102,-.2494,-1.0986;1.4922,.4489,1.099;.889,1.023,1.7039;1.2983,-.5498,1.2794;.8911,-1.5736,-2.0062;-1.1426,-.7748,-2.4032;1.0224,-1.9741,1.6512;1.778,-2.5278,1.415;-.0256,1.8075,2.6165;-.9197,1.8343,2.1883;.2585,-2.3121,1.1114;.2671,2.7263,2.6728;.1278,-2.1092,-2.2772;.4261,-2.6537,-3.0164;-1.6857,.024,-2.2476;-1.0491,.6512,-1.8702;-2.4586,1.7998,1.4366;-2.6036,.9335,.9927;-2.4356,2.4441,.7178;-1.0524,-2.813,.1602;-.6761,-2.6815,-.733;-1.7264,-2.1074,.2419;-2.824,-.6211,.1488;-2.516,-.3887,-.7616;-3.7588,-.8465,.0605; 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/ CONF78 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 56 940.0208170471 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) -0.0286813018 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.396557 0.000000 1.413024 2.292657 0.000000 1.410153 2.306065 2.316883 0.000000 1.490880 2.351748 2.377489 2.343438 0.000000 2.144693 2.844014 2.536076 3.242810 1.029246 0.000000 2.165897 3.226579 2.966944 2.473774 1.033188 1.679703 0.000000 3.047531 4.123430 3.274020 1.901557 3.754209 4.528522 3.465443 0.000000 3.790822 4.933660 3.093333 3.361172 4.550244 4.922185 4.423821 2.220742 0.000000 3.513433 4.640181 4.186207 3.365094 2.529102 3.000544 1.497648 3.681563 4.750127 0.000000 3.832014 4.842301 4.703866 3.395080 3.007012 3.671780 2.039850 3.660771 5.116748 0.966010 0.000000 3.471504 3.998053 3.397733 4.666897 2.540122 1.511528 3.016155 5.800156 5.754433 4.041119 4.846768 0.000000 3.661443 4.348870 3.206410 4.811835 2.987147 2.040640 3.380738 5.699747 5.285765 4.308637 5.186840 0.991705 0.000000 3.735538 5.016041 4.137896 3.444881 3.024143 3.445571 2.053133 3.265739 4.083998 0.994619 1.564440 4.395166 4.443081 0.000000 3.753900 3.954811 3.664295 5.077157 3.027203 2.055844 3.706373 6.385269 6.325416 4.869034 5.609784 0.965918 1.561706 5.274810 0.000000 3.846428 4.999018 3.826083 2.832908 4.450257 5.122535 4.056110 0.971099 1.846746 4.031294 4.065821 6.270048 6.049001 3.397263 6.921345 0.000000 4.583393 5.614315 4.641660 3.414914 5.263045 6.001210 4.862286 1.550308 2.523297 4.754401 4.634768 7.199767 7.003079 4.145365 7.831809 0.965299 0.000000 3.870341 4.944969 2.851560 3.784894 4.634585 4.820996 4.655483 3.041483 0.978365 5.150451 5.650066 5.440312 4.852009 4.529970 5.943662 2.800042 3.495789 0.000000 3.043168 4.042844 1.917678 3.188043 3.913413 4.082706 4.107599 2.955122 1.525227 4.856260 5.374971 4.744990 4.229414 4.402389 5.165002 3.028335 3.796364 0.970146 0.000000 4.487399 5.339319 3.546164 5.450892 4.188919 3.446874 4.433841 5.869682 4.806712 5.138627 6.056102 2.703987 1.713001 4.939229 3.133072 5.980183 6.927077 4.162289 3.773696 0.000000 4.371564 5.420019 3.421161 5.113385 4.125656 3.565352 4.184099 5.243288 4.072491 4.694212 5.599699 3.169608 2.253061 4.328938 3.778580 5.235602 6.174165 3.488527 3.269917 0.984104 0.000000 4.419962 5.137795 3.283755 5.425847 4.421911 3.747626 4.818750 5.884658 4.666237 5.687648 6.554346 3.133433 2.198219 5.480381 3.347627 6.022804 6.936943 3.900413 3.440137 0.965566 1.544521 0.000000 4.550945 5.934512 4.508316 4.115075 4.242197 4.568075 3.449733 3.163336 3.276234 2.689203 3.109152 5.332627 5.072330 1.695318 6.223993 2.798125 3.507499 3.774580 4.015391 4.988417 4.139524 5.464530 0.000000 4.225837 5.580829 4.188560 3.569003 4.225726 4.702264 3.534420 2.303181 2.577350 3.011593 3.264945 5.638531 5.383824 2.100392 6.460091 1.832643 2.535731 3.260818 3.541050 5.288260 4.445349 5.609958 0.978098 0.000000 4.479539 5.873419 4.164141 4.298144 4.198663 4.333339 3.556916 3.491432 3.018811 3.091959 3.719351 4.884523 4.469564 2.176662 5.766165 3.127942 3.943113 3.277541 3.539719 4.150886 3.252791 4.630956 0.979170 1.543655 0.000000 4.661336 5.941776 3.828987 4.909812 4.547172 4.348307 4.275084 4.399197 3.059951 4.345410 5.139683 4.451834 3.716882 3.645230 5.208732 4.100364 4.971187 2.730327 2.974092 2.766375 1.782628 3.141665 2.818316 3.104134 1.849977 0.000000 4.294178 5.542970 3.340295 4.441155 4.497615 4.434591 4.328997 3.815924 2.174894 4.566756 5.267916 4.736772 4.023935 3.860742 5.407794 3.499559 4.343972 1.751588 2.112392 3.102414 2.198557 3.196849 2.978078 2.939814 2.141101 0.988757 0.000000 5.608611 6.875638 4.712348 5.817014 5.507215 5.272405 5.210399 5.140215 3.594387 5.163576 5.942864 5.245379 4.446921 4.403582 5.983097 4.708011 5.499714 3.222265 3.648724 3.253785 2.317787 3.607035 3.346932 3.674205 2.398683 0.965690 1.558848 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2644,-1.2759,-.4943;2.4023,-1.9011,-1.0088;.8725,-.2299,-1.3597;.2152,-2.2061,-.3444;1.5801,-.7263,.8552;2.0159,.2061,.8616;.8258,-.7511,1.5608;-1.6786,-2.0652,-.4417;-2.2097,-.2589,-1.6194;-.1958,-.7386,2.6559;-.3719,-1.6412,2.9515;2.61,1.5948,.9199;2.0136,2.1943,.4017;-1.058,-.3972,2.2965;3.4617,1.6128,.4646;-2.5623,-1.6638,-.4738;-3.1806,-2.3813,-.6603;-1.7891,.4919,-2.0848;-.8454,.2698,-2.0499;.9198,3.198,-.4529;-.0065,2.9023,-.3011;1.0753,3.0474,-1.3939;-2.49,.1994,1.6125;-2.6374,-.4688,.9136;-2.2349,1.007,1.1211;-1.6727,2.3172,-.0577;-1.7842,1.728,-.8439;-2.3171,3.0279,-.1684; 0.5446828 0.4967132 0.4023152 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= 4.94D-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= 673 671 673 673 673 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.563421013659 -936.600710911236 -0.037289897577 -936.600879642717 -0.000168731481 -936.601035413431 -0.000155770714 -936.601045000524 -0.000009587093 -936.601045873094 -0.000000872570 -936.601045904601 -0.000000031506 -936.601045914924 -0.000000010323 -936.601045914996 -0.000000000072 -936.601045915 9 9.333945203926e+02 -4.100731722151e+03 1.290731964935e+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. PT4220S Fri May 5 12:57:55 2023 -24.65482 -24.65110 -24.64530 -19.16025 -19.14010 -19.13492 -19.13444 -19.13104 -19.12637 -19.12324 -19.11790 -6.86194 -1.20619 -1.16530 -1.15947 -1.06120 -1.03156 -1.02680 -1.02312 -1.01780 -1.00836 -1.00538 -0.99748 -0.59461 -0.58096 -0.55094 -0.54198 -0.54020 -0.53949 -0.53788 -0.53174 -0.52561 -0.52289 -0.50799 -0.50091 -0.44435 -0.43683 -0.42836 -0.42466 -0.42161 -0.41075 -0.40950 -0.40089 -0.39873 -0.39648 -0.38993 -0.37800 -0.37621 -0.36539 -0.34081 -0.33611 -0.33488 -0.32816 -0.32483 -0.32391 -0.32008 -0.00629 0.01789 0.02364 0.02784 0.05598 0.06554 0.07169 0.08222 0.08776 0.10524 0.11054 0.12005 0.12111 0.13190 0.13637 0.14166 0.14935 0.15437 0.16014 0.16681 0.17118 0.17466 0.18094 0.18765 0.19310 0.19507 0.20116 0.20555 0.21494 0.21507 0.22182 0.22369 0.23192 0.23658 0.24451 0.24663 0.25357 0.25685 0.26234 0.27058 0.27307 0.27550 0.27889 0.28282 0.28598 0.29213 0.29563 0.30139 0.30602 0.31228 0.31327 0.32229 0.32832 0.33392 0.35230 0.36076 0.37282 0.38167 0.38931 0.40537 0.41772 0.41970 0.43796 0.44465 0.45809 0.46170 0.47144 0.47899 0.48302 0.49263 0.49875 0.50861 0.51302 0.52454 0.52719 0.53155 0.53721 0.54264 0.55027 0.56152 0.56413 0.57699 0.58922 0.59983 0.60320 0.61258 0.62053 0.62685 0.63901 0.64264 0.64973 0.66208 0.66688 0.68699 0.69383 0.69627 0.71163 0.71726 0.73312 0.74179 0.75303 0.75797 0.76460 0.78041 0.79340 0.79786 0.81662 0.82363 0.83741 0.84674 0.84902 0.86125 0.87120 0.87632 0.87904 0.89449 0.89537 0.91244 0.92136 0.93230 0.93678 0.94874 0.95202 0.95646 0.96689 0.96832 0.98187 0.98962 0.99672 0.99958 1.01404 1.02790 1.03105 1.03777 1.03991 1.05378 1.05909 1.06247 1.06536 1.07227 1.08010 1.08871 1.09814 1.10036 1.11044 1.11986 1.12639 1.13974 1.14034 1.15002 1.15446 1.16230 1.17879 1.18953 1.19374 1.20399 1.20841 1.22504 1.23245 1.24435 1.24764 1.25131 1.25276 1.27177 1.28017 1.28893 1.29180 1.29922 1.30912 1.32319 1.32676 1.34205 1.34455 1.35043 1.35988 1.37035 1.37406 1.38967 1.39551 1.40444 1.41629 1.41965 1.42655 1.44385 1.44732 1.45742 1.46238 1.46948 1.48608 1.49427 1.50378 1.52173 1.52805 1.53878 1.54148 1.54709 1.55788 1.56816 1.58317 1.58960 1.60303 1.61395 1.61903 1.62838 1.64546 1.66653 1.66781 1.67552 1.68740 1.69845 1.72207 1.74507 1.76216 1.77294 1.78747 1.78987 1.79943 1.83038 1.84545 1.87150 1.88572 1.92271 1.93494 1.96392 1.97424 1.99367 2.02935 2.04088 2.05213 2.08221 2.10572 2.14008 2.17669 2.20047 2.22416 2.23797 2.24459 2.28160 2.29443 2.31329 2.32658 2.32901 2.36825 2.38358 2.41109 2.50273 2.58373 2.62149 2.64814 2.69528 2.71901 2.72364 2.73821 2.74498 2.74787 2.78530 2.78796 2.80561 2.81385 2.82309 2.84788 2.86892 2.87420 2.90176 2.93621 2.97252 3.02235 3.06220 3.07960 3.12002 3.15373 3.16141 3.17615 3.18325 3.20198 3.23013 3.24686 3.25576 3.26291 3.26773 3.29531 3.31895 3.32287 3.34433 3.34638 3.36260 3.38219 3.39452 3.39977 3.40546 3.41472 3.43375 3.43887 3.44336 3.45829 3.46884 3.47461 3.49127 3.49802 3.50811 3.51885 3.52890 3.54282 3.57896 3.58595 3.61765 3.64542 3.65084 3.66695 3.68553 3.78403 3.80964 3.83609 3.84499 3.87705 3.89727 3.94943 3.96489 4.01916 4.02365 4.03899 4.04095 4.05372 4.08167 4.09014 4.11327 4.14811 4.15593 4.16803 4.20465 4.21296 4.21738 4.24400 4.25479 4.27322 4.30198 4.33014 4.34033 4.35032 4.35630 4.36245 4.38211 4.38896 4.62420 4.63327 4.63933 4.65006 4.65494 4.65584 4.66880 4.67343 4.68038 4.69357 4.71289 4.72016 4.73178 4.75022 4.75848 4.77959 4.80950 4.81537 4.83093 4.85260 4.85583 4.86793 4.89693 4.90119 4.92423 4.93604 4.94728 4.95184 4.99278 5.02362 5.03307 5.03951 5.05726 5.06935 5.07509 5.07991 5.08676 5.12741 5.15577 5.16430 5.16862 5.17409 5.19036 5.19782 5.20593 5.23031 5.24707 5.25923 5.26621 5.27267 5.27722 5.28912 5.30160 5.30757 5.31330 5.34762 5.35085 5.36360 5.36580 5.38814 5.39826 5.40512 5.41327 5.43386 5.44338 5.44772 5.46285 5.47075 5.47414 5.49483 5.49780 5.53498 5.55933 5.56217 5.58034 5.58274 5.59293 5.59545 5.60668 5.62140 5.63166 5.64517 5.65585 5.66767 5.69486 5.70354 5.71267 5.73253 5.73680 5.77218 5.78275 5.79933 5.80400 5.84293 5.88014 5.90531 5.92424 5.95099 6.01486 6.09616 6.38497 6.46606 6.48246 6.49881 6.50895 6.60737 6.64102 6.64425 6.64725 6.66141 6.67056 6.71154 6.71954 6.74067 6.75600 6.77424 6.87009 6.89323 6.91855 6.93814 6.94290 6.95151 6.95956 6.96341 6.99290 7.00207 7.00444 7.01909 7.03079 7.04491 7.05472 7.07304 7.09272 7.10510 7.13478 7.16149 7.17030 7.22214 7.35545 7.35914 7.41340 7.43472 7.44269 7.66474 8.04803 8.05476 14.36416 14.37852 14.38780 14.39566 14.40024 14.40331 14.40732 14.41465 14.41811 14.42030 14.42522 14.43101 14.43666 14.43845 14.44731 14.45485 14.45692 14.46571 14.47619 14.48580 14.49352 14.50116 14.50494 14.58647 14.66516 14.67072 14.67526 14.68260 14.68805 14.69791 14.72419 14.76597 14.93322 15.03550 15.04298 15.05261 15.06890 15.07530 15.08288 15.09722 15.98206 19.33283 19.34588 19.35868 19.35975 19.37085 19.38137 19.41669 19.42447 19.44351 19.47402 19.50560 19.55513 19.57700 19.63203 19.63660 50.01742 50.02064 50.02878 50.04465 50.04928 50.06628 50.08458 50.13405 66.97202 67.06260 67.07122 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 1.167439 -0.464648 -0.462874 -0.402848 -1.177230 0.685128 0.715811 0.362688 0.385358 -0.867185 0.299056 -0.838240 0.533576 0.542472 0.296808 -0.667579 0.328228 -0.760592 0.345767 -0.744504 0.467601 0.278878 -0.840858 0.405513 0.419044 -0.812378 0.507133 0.298437 -0.00000 -3.9424 0.6134 -0.4234 4.0122 -67.5139 -68.6939 -85.3455 13.7442 2.9636 -12.8815 6.3372 5.1572 -11.4944 13.7442 2.9636 -12.8815 1.8322 -19.2121 -1.7219 -69.2537 14.9077 -18.6652 13.0932 -17.6870 -5.5773 -20.3929 -1313.7418 -1339.4703 -904.0453 169.1899 73.8632 -13.8698 -65.9513 -44.5535 -66.5289 -340.3233 -479.0207 -299.5943 -19.5594 4.1554 34.2428 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF78water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.6010459 RMSD=9.203e-09 Dipole=-0.9601534,-0.998239,-0.7572401 Quadrupole=-1.0785693,5.061046,-3.9824767,-9.4206634,2.8354651,11.7409559 PG=C01 [X(B1F3H16O8)] 0 1.5637664626 0.8788090616 -0.3267285295 0 2.5343562349 1.8749004702 -0.4537298725 0 0.3119626412 1.3888776734 -0.7383769332 0 1.9101923778 -0.2493773837 -1.0985553962 0 1.4921527939 0.4488980008 1.0990245046 0 0.8889908156 1.0230303447 1.7039328196 0 1.2982724806 -0.5497691282 1.2794429857 0 0.891123593 -1.5736366073 -2.0061652073 0 -1.1425640358 -0.774780765 -2.4032026359 0 1.0224354294 -1.974080468 1.6511980103 0 1.7779536158 -2.5277771759 1.4150025772 0 -0.025604875 1.8075054436 2.6165280492 0 -0.9197019593 1.8343233914 2.1883350034 0 0.2584742574 -2.3121387281 1.1114331211 0 0.2671481599 2.7262668204 2.6728458452 0 0.1277944524 -2.1092458223 -2.2772471604 0 0.4260757416 -2.653700891 -3.0164350277 0 -1.6856776764 0.0239857165 -2.2476482455 0 -1.0490594736 0.6512093383 -1.8701687265 0 -2.458565756 1.7997862736 1.4366186406 0 -2.6035605562 0.933530504 0.9927282239 0 -2.4355986117 2.4440796013 0.7178170402 0 -1.0524210084 -2.81301114 0.1602325072 0 -0.6761330026 -2.6814625588 -0.7329518009 0 -1.7264189414 -2.1074346769 0.2418623262 0 -2.8239640681 -0.6211155791 0.1487727911 0 -2.5159688836 -0.3887147788 -0.761594859 0 -3.7588326272 -0.8464564247 0.0604568908