Gaussian 16 GINC-CIBELES2-173 LAMSABHI Optimization 8h2O-BF3/ CONF55 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:-1.0051,-.8194,-.9146;-2.1491,-.4457,-1.6195;-.7471,-2.1721,-1.1037;.0846,-.0573,-1.3391;-1.2629,-.5948,.5434;-.4863,-.9187,1.1771;-1.469,.3994,.7853;1.0985,3.648,.5939;-4.1888,2.2665,-.754;-1.7111,1.8101,1.09;-.8464,2.2331,.9155;.5971,-1.3183,2.0344;1.2119,-.5519,2.0185;-2.2983,2.1146,.3599;1.0783,-2.0157,1.5271;.8419,2.7267,.4755;.9192,2.5653,-.4718;-3.2874,2.451,-1.0383;-3.0471,1.6806,-1.5649;2.0002,-3.0193,.4313;1.3254,-3.2011,-.2305;2.5091,-2.2684,.0533;3.2421,-.754,-.5081;2.596,-.4932,-1.1723;3.0299,-.186,.258;2.3442,.7603,1.6503;2.9135,1.1137,2.3413;1.8614,1.5262,1.2757; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084096/Gau-8582.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084096/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CONF55 #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/ CONF55 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 5 5 6 7 8 9 10 10 11 12 12 13 14 15 16 16 18 20 20 22 23 23 25 26 26 2 3 4 5 6 7 12 10 16 18 11 14 16 13 15 26 18 20 17 28 19 21 22 23 24 25 26 27 28 1.3947 1.39 1.3958 1.4975 1.0533 1.0438 1.4382 1.4634 0.9636 0.963 0.9783 0.9851 1.8132 0.9826 0.9876 1.7719 1.7454 1.7487 0.9641 1.7666 0.9636 0.9625 0.9827 1.7736 0.9626 0.9771 1.8177 0.9625 0.9798 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 17 9 9 14 15 15 21 22 22 24 13 13 13 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 11 17 28 17 28 28 14 19 19 21 22 22 24 25 25 25 27 28 27 28 28 110.134 109.8971 108.0982 110.1862 108.0817 110.4007 114.3746 113.7349 107.3971 103.4999 104.0223 105.1303 104.1795 104.8979 103.7482 118.5776 105.0378 116.1316 105.5125 104.0293 106.5631 104.8968 103.9799 98.1885 99.7659 94.3361 104.0555 99.9253 99.1159 103.7507 90.8425 120.0459 110.0866 121.1954 107.4584 106.1898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 12 10 12 20 23 16 5 5 10 12 10 12 20 23 16 6 7 11 13 14 15 22 25 28 6 7 11 13 14 15 22 25 28 12 10 16 26 18 20 23 26 26 12 10 16 26 18 20 23 26 26 8 13 1 4 1 1 1 1 1 8 13 1 4 1 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 178.0614 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.0917 170.0761 170.2327 172.3405 174.079 173.6924 170.4766 171.3959 180.2559 177.6483 182.7071 185.5975 179.2588 171.5692 173.8326 177.3878 179.699 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 7 14 14 14 7 7 11 11 6 6 13 13 6 6 6 15 15 15 8 8 8 11 11 11 17 17 17 15 15 21 21 22 22 22 24 24 24 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 20 20 20 20 23 23 23 23 23 23 5 5 5 5 5 5 10 10 10 10 12 12 12 12 16 16 16 16 16 16 18 18 18 18 20 20 20 20 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 23 23 23 23 26 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 8 17 28 8 17 28 9 19 9 19 21 22 21 22 25 27 28 25 27 28 13 25 27 13 25 27 13 25 27 24 25 24 25 13 27 28 13 27 28 175.3408 -60.7554 56.1546 -179.9416 -64.4239 59.4799 -67.4395 41.9003 59.3142 168.654 83.4431 -25.0605 -43.0448 -151.5484 -177.0939 65.022 -45.5045 76.0624 -41.8217 -152.3481 89.3472 -16.79 -163.73 90.1328 -17.6245 86.778 -124.3309 -19.9284 -88.8876 144.8291 18.6815 18.212 -108.0713 125.7811 149.0424 -115.8563 16.9164 16.1042 111.2054 -116.0218 -93.8129 1.2883 134.0611 -85.7146 19.3633 14.0515 119.1294 -15.5725 110.0875 -125.9452 85.4102 -148.9298 -24.9625 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 560 372 937.2002897783 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= 1.68D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 41 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.00162 0.00251 0.00286 0.00294 0.00385 0.00507 0.00608 0.00694 0.00920 0.00962 0.01256 0.01345 0.01492 0.01734 0.01991 0.02156 0.02380 0.02566 0.03110 0.03267 0.03508 0.03995 0.04236 0.04674 0.05199 0.05390 0.05654 0.05737 0.06005 0.06222 0.06411 0.06629 0.06855 0.07015 0.07149 0.07365 0.07455 0.07653 0.07887 0.08148 0.08522 0.08899 0.09253 0.10057 0.10655 0.11492 0.12188 0.12640 0.13066 0.13745 0.15190 0.15888 0.22095 0.24876 0.26406 0.27483 0.32489 0.35654 0.38876 0.44562 0.45188 0.46488 0.47695 0.49333 0.49796 0.50007 0.50402 0.51121 0.53908 0.54539 0.54676 0.54783 0.54883 0.54964 0.55090 0.57177 0.80350 -5.98786516e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2.65516 2.64299 2.68899 2.80911 1.96902 1.95033 2.80861 2.87424 1.82530 1.82507 1.85025 1.85797 3.49956 1.85836 1.85867 3.36794 3.41617 3.45834 1.83490 3.40206 1.83476 1.82941 1.85700 3.45130 1.83099 1.84860 3.50607 1.82350 1.85549 1.93398 1.90048 1.89139 1.91021 1.89737 1.93053 2.01258 1.99457 1.89487 1.73439 1.77710 1.83582 1.82926 1.79453 1.82255 2.11396 1.84779 2.04848 1.67424 1.93379 1.75922 1.93099 1.82932 1.63563 1.64553 1.58572 1.80486 1.66868 1.75576 1.80337 1.51648 2.18693 1.87259 2.21873 1.74158 1.86247 3.14242 3.11835 2.77628 2.94745 2.88611 2.90953 2.95628 2.89559 2.87698 3.14644 3.07888 3.24089 3.18577 3.11135 3.02574 3.03322 3.16565 3.08429 3.06825 -1.00091 0.96497 -3.10419 -1.13281 1.08121 -1.13072 0.74440 1.11897 2.99409 1.38943 -0.51115 -0.87415 -2.77473 2.66479 0.74348 -1.02487 0.90329 -1.01802 -2.78637 1.63849 -0.20100 -2.89214 1.55156 -0.31283 1.49127 -2.16667 -0.36257 -1.42687 2.51586 0.29213 0.40900 -1.93145 2.12800 -3.11535 -1.59205 0.75124 0.56500 2.08831 -1.85159 -1.15236 0.37094 2.71423 -1.40220 0.41087 0.22814 2.04121 -0.33820 1.99230 -2.20192 1.34394 -2.60874 -0.51978 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00015 0.00006 -0.00027 0.00024 -0.00032 -0.00037 0.00071 0.00088 0.00001 0.00005 -0.00012 0.00001 0.00302 -0.00002 0.00006 0.00031 0.00021 -0.00015 -0.00002 -0.00021 0.00009 -0.00003 -0.00003 0.00022 -0.00005 0.00004 -0.00098 0.00000 0.00002 0.00012 0.00017 -0.00006 0.00009 -0.00020 -0.00013 0.00006 0.00026 0.00044 0.00032 0.00022 -0.00034 -0.00096 0.00065 -0.00010 0.00122 -0.00015 0.00087 -0.00125 -0.00242 0.00177 0.00081 -0.00007 0.00015 -0.00035 -0.00011 0.00006 0.00038 -0.00071 0.00017 -0.00043 0.00201 0.00168 -0.00235 -0.00139 0.00019 -0.00035 0.00029 -0.00102 -0.00025 0.00001 0.00023 -0.00010 0.00130 0.00013 0.00002 0.00010 -0.00156 0.00045 -0.00042 0.00056 -0.00037 0.00071 -0.00006 -0.00213 -0.00120 -0.00212 -0.00119 -0.00203 -0.00110 -0.00093 -0.00115 -0.00018 -0.00040 0.00184 0.00206 0.00119 0.00141 -0.00040 0.00088 -0.00033 -0.00067 0.00061 -0.00060 0.00195 0.00190 0.00233 0.00228 -0.00158 -0.00151 -0.00078 -0.00071 0.00019 0.00290 -0.00154 0.00054 0.00325 -0.00119 0.00118 0.00056 -0.00332 0.00144 0.00082 -0.00305 0.00250 0.00188 -0.00200 -0.00011 0.00006 -0.00053 -0.00036 -0.00068 0.00044 -0.00248 -0.00016 0.00095 -0.00196 0.00020 -0.00002 0.00026 -0.00034 0.00033 0.00043 -0.00087 -0.00119 -0.00001 -0.00003 0.00014 0.00002 -0.00314 0.00005 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-0.00086 0.00287 -0.00012 -0.00147 0.00227 0.00005 0.00004 -0.00001 -0.00010 0.00001 0.00006 -0.00017 -0.00031 0.00000 0.00002 0.00002 0.00003 -0.00012 0.00003 0.00001 -0.00018 -0.00021 0.00006 0.00000 0.00040 0.00004 -0.00000 -0.00002 0.00024 -0.00001 -0.00003 0.00007 0.00000 -0.00002 -0.00004 0.00001 0.00002 -0.00003 0.00004 -0.00000 0.00002 0.00009 0.00004 -0.00014 0.00017 -0.00009 0.00008 -0.00005 -0.00001 -0.00016 -0.00005 0.00010 0.00010 0.00032 -0.00047 -0.00017 -0.00002 -0.00018 -0.00003 -0.00004 -0.00001 -0.00010 -0.00019 0.00003 -0.00006 -0.00056 -0.00057 0.00091 0.00026 0.00002 0.00021 -0.00010 -0.00015 0.00003 -0.00003 0.00020 0.00033 0.00021 -0.00002 0.00004 0.00002 -0.00024 0.00008 -0.00006 0.00004 -0.00024 0.00018 -0.00027 0.00030 0.00046 0.00031 0.00048 0.00032 0.00049 -0.00054 -0.00064 -0.00043 -0.00053 -0.00004 -0.00004 -0.00030 -0.00031 -0.00049 -0.00035 0.00012 -0.00062 -0.00049 -0.00002 0.00035 0.00047 0.00023 0.00036 -0.00042 -0.00043 -0.00051 -0.00053 0.00023 -0.00062 0.00051 0.00019 -0.00066 0.00047 0.00015 0.00009 0.00130 -0.00029 -0.00035 0.00086 -0.00026 -0.00033 0.00089 0.00023 0.00025 0.00016 0.00018 -0.00019 -0.00042 0.00040 -0.00028 -0.00052 0.00030 2.65521 2.64303 2.68898 2.80900 1.96903 1.95039 2.80844 2.87394 1.82531 1.82508 1.85027 1.85800 3.49943 1.85839 1.85868 3.36776 3.41596 3.45840 1.83491 3.40246 1.83480 1.82941 1.85697 3.45154 1.83098 1.84857 3.50614 1.82351 1.85548 1.93394 1.90049 1.89141 1.91018 1.89741 1.93052 2.01260 1.99465 1.89491 1.73425 1.77727 1.83573 1.82934 1.79448 1.82253 2.11380 1.84774 2.04858 1.67434 1.93411 1.75875 1.93082 1.82929 1.63544 1.64550 1.58568 1.80485 1.66858 1.75557 1.80341 1.51642 2.18637 1.87202 2.21964 1.74184 1.86249 3.14263 3.11826 2.77613 2.94747 2.88608 2.90973 2.95661 2.89580 2.87696 3.14648 3.07890 3.24065 3.18585 3.11129 3.02579 3.03298 3.16583 3.08402 3.06855 -1.00045 0.96529 -3.10371 -1.13249 1.08170 -1.13126 0.74376 1.11854 2.99356 1.38939 -0.51119 -0.87445 -2.77503 2.66431 0.74313 -1.02475 0.90267 -1.01851 -2.78639 1.63883 -0.20053 -2.89191 1.55191 -0.31325 1.49084 -2.16718 -0.36310 -1.42664 2.51524 0.29264 0.40919 -1.93212 2.12847 -3.11520 -1.59196 0.75254 0.56472 2.08795 -1.85073 -1.15262 0.37062 2.71512 -1.40197 0.41112 0.22830 2.04139 -0.33839 1.99188 -2.20153 1.34366 -2.60926 -0.51948 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000004 0.001255 0.000367 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.992406e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 5 5 6 7 8 9 10 10 11 12 12 13 14 15 16 16 18 20 20 22 23 23 25 26 26 2 3 4 5 6 7 12 10 16 18 11 14 16 13 15 26 18 20 17 28 19 21 22 23 24 25 26 27 28 1.4051 1.3986 1.423 1.4865 1.042 1.0321 1.4863 1.521 0.9659 0.9658 0.9791 0.9832 1.8519 0.9834 0.9836 1.7822 1.8078 1.8301 0.971 1.8003 0.9709 0.9681 0.9827 1.8263 0.9689 0.9782 1.8553 0.965 0.9819 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 17 9 9 14 15 15 21 22 22 24 13 13 13 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 11 17 28 17 28 28 14 19 19 21 22 22 24 25 25 25 27 28 27 28 28 110.8086 108.8894 108.3687 109.4469 108.7113 110.611 115.3121 114.2802 108.5678 99.3735 101.8203 105.1848 104.809 102.8188 104.4242 121.1209 105.8704 117.3693 95.9269 110.7983 100.7959 110.6376 104.812 93.7146 94.2817 90.855 103.4106 95.6083 100.5978 103.3257 86.8878 125.3017 107.2916 127.124 99.7854 106.7117 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 12 10 12 20 23 16 5 5 10 12 10 12 20 23 6 7 11 13 14 15 22 25 28 6 7 11 13 14 15 22 25 12 10 16 26 18 20 23 26 26 12 10 16 26 18 20 23 26 8 13 1 4 1 1 1 1 1 8 13 1 4 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 180.0472 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.6685 159.0691 168.8763 165.3621 166.7037 169.3825 165.9051 164.839 180.2775 176.4067 185.6893 182.5309 178.2672 173.3624 173.7909 181.3782 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 7 14 14 14 7 7 11 11 6 6 13 13 6 6 6 15 15 15 8 8 8 11 11 11 17 17 17 15 15 21 21 22 22 22 24 24 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 20 20 20 20 23 23 23 23 23 5 5 5 5 5 5 10 10 10 10 12 12 12 12 16 16 16 16 16 16 18 18 18 18 20 20 20 20 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 23 23 23 23 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 8 17 28 8 17 28 9 19 9 19 21 22 21 22 25 27 28 25 27 28 13 25 27 13 25 27 13 25 27 24 25 24 25 13 27 28 13 27 175.7979 -57.348 55.289 -177.857 -64.9053 61.9487 -64.7854 42.6511 64.112 171.5485 79.6083 -29.2867 -50.0851 -158.98 152.6813 42.5984 -58.7208 51.7548 -58.3281 -159.6473 93.8785 -11.5163 -165.7075 88.8977 -17.9241 85.4433 -124.141 -20.7736 -81.7539 144.1482 16.7379 23.4337 -110.6641 121.9256 -178.4966 -91.2177 43.0427 32.3723 119.6512 -106.0884 -66.0254 21.2536 155.514 -80.3401 23.5411 13.0712 116.9525 -19.3775 114.1504 -126.1608 77.0022 -149.4699 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0292531882 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:-1.0051,-.8194,-.9146;-2.1491,-.4457,-1.6194;-.7471,-2.1721,-1.1037;.0846,-.0573,-1.3391;-1.2629,-.5948,.5434;-.4863,-.9187,1.1771;-1.469,.3994,.7853;1.0985,3.648,.5939;-4.1888,2.2665,-.754;-1.7111,1.8101,1.09;-.8464,2.2331,.9155;.5971,-1.3183,2.0344;1.2119,-.5519,2.0185;-2.2983,2.1146,.3599;1.0783,-2.0157,1.5271;.8419,2.7267,.4755;.9192,2.5653,-.4718;-3.2874,2.451,-1.0383;-3.0471,1.6806,-1.5649;2.0003,-3.0193,.4313;1.3254,-3.2011,-.2305;2.5091,-2.2684,.0533;3.2421,-.7541,-.5081;2.596,-.4932,-1.1723;3.0299,-.186,.258;2.3442,.7603,1.6503;2.9135,1.1137,2.3413;1.8614,1.5262,1.2757; 0.000000 1.394715 0.000000 1.390014 2.282985 0.000000 1.395823 2.284437 2.284620 0.000000 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3.13201 3.14191 3.14752 3.14902 3.17026 3.17753 3.19092 3.20428 3.23926 3.28981 3.29885 3.30801 3.32600 3.33731 3.34136 3.35156 3.35284 3.46220 3.57787 3.65703 3.68704 3.70277 3.71121 3.72990 3.73830 3.77928 3.80296 3.80531 3.80694 3.83450 3.83712 3.85223 3.88799 3.89072 3.90549 3.91376 3.91831 3.92491 3.93236 3.95416 3.95891 3.97053 3.98654 4.10357 4.26592 4.27476 4.40828 4.65929 4.66519 4.99007 5.00777 5.01914 5.02323 5.02822 5.04390 5.04600 5.12219 5.36617 5.38112 5.39777 5.40449 5.42298 5.44105 5.49299 5.60425 5.61055 5.61643 5.66895 5.67328 5.68271 5.72270 5.73617 5.84102 6.31817 6.32202 6.34749 6.41129 6.42829 6.46047 6.48092 6.61277 6.62207 14.57938 49.87106 49.89288 49.90501 49.91512 49.92027 49.93544 49.96928 49.99244 66.83402 66.84920 66.85276 1-A. -4.3114 10.9350 -2.5717 12.0323 -83.8223 -57.5474 -83.3779 7.6041 -0.4563 -5.5577 -8.9064 17.3685 -8.4620 7.6041 -0.4563 -5.5577 -141.6093 134.0018 -31.8333 15.1224 4.4550 29.1240 -16.8741 6.2039 -18.4851 26.0330 -2279.5820 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2.753095 1.782237 5.204803 3.099260 2.759049 3.014983 6.620818 6.332289 4.153083 4.561412 3.570118 2.814038 3.050059 1.855330 0.000000 5.452642 6.635072 5.981673 4.762716 4.904255 4.181185 4.821150 3.745395 8.087069 5.039271 4.379350 3.446521 2.468840 5.859192 3.827225 3.307262 3.743728 7.357110 7.146850 4.898689 5.403397 4.325486 3.532675 3.893578 2.556257 0.964956 0.000000 4.203617 5.259411 4.974927 3.422547 3.780689 3.309946 3.582534 2.402681 6.636631 3.749842 3.006351 3.155789 2.276127 4.467041 3.612546 1.800291 2.199712 5.862130 5.652179 4.676138 4.913615 4.061741 3.087137 3.049276 2.241780 0.981883 1.562094 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:-.5899,-1.2776,-.1983;-1.8959,-1.7293,-.4523;.3004,-2.3529,-.1151;-.1889,-.4111,-1.2534;-.5884,-.5555,1.101;.3458,-.2314,1.4295;-1.2462,.2385,1.1461;-.7389,3.0338,-1.5776;-4.7864,-.3656,.3648;-2.1831,1.4366,1.1289;-1.7332,1.9811,.4509;1.6816,.2261,1.8936;1.8578,1.0472,1.3819;-2.9748,1.0667,.6783;2.2889,-.4414,1.5025;-.5074,2.4249,-.8645;-.4713,1.5431,-1.2695;-4.1429,.0327,-.2352;-3.4911,-.6676,-.4006;3.1185,-1.6534,.4107;2.3275,-2.1993,.2946;3.0748,-1.0255,-.344;2.6544,.2478,-1.584;1.7332,-.0304,-1.6968;2.5828,1.0386,-1.0126;2.0444,2.3519,.1822;2.4712,3.2019,.3446;1.1518,2.5482,-.1767; 0.7269299 0.4551066 0.3618482 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 372 371 371 371 372 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.44D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 372 371 371 372 372 MxSgAt= 28 MxSgA2= 28. 1 -1.69622688e+00 4.30217753e+00 -1.01178175e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 -0.001805931 0.001027133 0.007477494 -0.007995984 0.004989255 -0.004026231 0.003638833 -0.010202788 -0.000172784 0.008043783 0.005266682 -0.002221921 -0.000187290 0.000093037 0.001723741 -0.002822603 0.001200309 -0.003077341 0.000761576 -0.003732569 -0.001926633 0.000650315 0.002968769 0.001254754 -0.003636796 0.000479898 0.000873620 -0.001166763 0.002037328 0.001917423 0.001826601 0.000970600 0.000069549 0.001316025 -0.001282591 0.002634694 0.000897831 0.001025841 0.000036112 -0.000403524 0.000511172 -0.000146665 0.000161135 -0.000430296 0.000374463 -0.001104399 -0.001736897 0.001362370 0.000151677 -0.000906924 -0.003372507 0.000928889 0.002528067 0.000675927 0.002105325 -0.004428158 -0.002612327 0.001245213 -0.001837429 0.002131915 -0.003608286 -0.001161043 -0.002729444 0.001299958 0.001303929 -0.000590570 0.002809489 -0.001663769 -0.000053796 -0.002779302 0.000872380 -0.003431629 -0.000931780 0.001927510 0.002985121 0.000332196 -0.002427101 -0.000542135 0.001804471 0.000730558 0.001996446 -0.001530659 0.001877097 -0.000609647 0.010202788 0.002734814 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.558832144722 -936.558838811825 -0.000006667103 -936.558838803479 0.000000008346 -936.558838890967 -0.000000087487 -936.558838892210 -0.000000001244 -936.558838892335 -0.000000000125 -936.558838892349 -0.000000000013 -936.558838892 7 9.335099192554e+02 -4.130795143862e+03 1.304777895094e+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) PT29108.900S Fri May 5 10:51:56 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 0.950397 -0.436058 -0.432532 -0.400639 -0.956979 0.603251 0.575991 0.352418 0.316334 -0.835868 0.416019 -0.813943 0.407864 0.430662 0.409410 -0.616139 0.305591 -0.625041 0.326895 -0.707325 0.309605 0.396599 -0.664995 0.300160 0.386050 -0.756876 0.353130 0.406019 -0.00000 -24.66036 -24.65853 -24.65654 -19.16494 -19.14433 -19.13410 -19.13393 -19.12946 -19.12914 -19.12261 -19.12139 -6.87738 -1.21551 -1.17192 -1.17096 -1.06543 -1.03594 -1.02871 -1.02374 -1.01489 -1.01335 -1.00946 -1.00027 -0.59995 -0.58125 -0.55795 -0.55065 -0.54583 -0.53790 -0.53418 -0.53301 -0.52965 -0.52508 -0.51315 -0.50499 -0.44271 -0.43926 -0.43498 -0.43361 -0.41984 -0.41475 -0.41202 -0.40644 -0.40402 -0.39878 -0.38885 -0.38261 -0.38200 -0.37490 -0.34142 -0.33541 -0.33361 -0.33139 -0.32776 -0.32270 -0.31772 -0.00503 0.01859 0.02362 0.03492 0.06175 0.06461 0.08539 0.08773 0.09233 0.10704 0.11802 0.12546 0.13248 0.13533 0.13798 0.14761 0.14916 0.15849 0.16301 0.16448 0.17178 0.17661 0.18368 0.18922 0.19992 0.20326 0.20844 0.21015 0.21578 0.22505 0.23301 0.23437 0.24159 0.24904 0.25079 0.25513 0.25758 0.25888 0.26515 0.26980 0.27091 0.27296 0.27994 0.28401 0.28639 0.28914 0.29999 0.30678 0.31511 0.31974 0.33934 0.34283 0.35280 0.35850 0.38071 0.39408 0.39642 0.41068 0.42066 0.42967 0.44201 0.46218 0.46797 0.48191 0.49699 0.50803 0.52376 0.52897 0.53642 0.54256 0.54525 0.54740 0.55454 0.55903 0.57612 0.58438 0.59198 0.59682 0.61607 0.62285 0.63837 0.64749 0.65174 0.66919 0.68815 0.70121 0.71045 0.78719 0.92077 0.93699 0.95436 0.97219 0.98440 0.98705 0.99140 0.99689 1.00273 1.00784 1.01529 1.02430 1.02888 1.03864 1.04989 1.05422 1.07115 1.07674 1.08285 1.08661 1.10308 1.11467 1.12668 1.14101 1.15994 1.18046 1.23044 1.24325 1.25726 1.26615 1.27828 1.29083 1.29676 1.30000 1.31024 1.32363 1.33711 1.35127 1.36555 1.36736 1.37588 1.38151 1.38477 1.39926 1.40724 1.41580 1.42751 1.43705 1.44668 1.45613 1.47118 1.47894 1.48797 1.49508 1.50575 1.54650 1.55418 1.56151 1.56595 1.58562 1.59414 1.60014 1.60953 1.63330 1.67289 1.67926 1.68766 1.69056 1.71671 1.73362 1.73524 1.76123 1.78316 1.79073 1.83074 1.84636 1.87111 1.98302 1.99400 2.02182 2.03153 2.05047 2.10204 2.12506 2.14134 2.15914 2.19177 2.19495 2.20857 2.26399 2.27935 2.29514 2.32195 2.33583 2.36426 2.38457 2.39476 2.40833 2.45110 2.48803 2.54702 2.56556 2.60193 2.65396 2.67354 2.68507 2.69376 2.71244 2.72973 2.73897 2.75628 2.80036 2.83618 2.86797 2.90113 2.98900 3.07410 3.08798 3.09713 3.10668 3.10960 3.11448 3.12530 3.14724 3.15104 3.16052 3.16861 3.18020 3.18223 3.19948 3.23923 3.26942 3.29628 3.31081 3.31983 3.33209 3.34087 3.35410 3.38219 3.45792 3.58895 3.66453 3.70025 3.70080 3.70684 3.72631 3.74111 3.77846 3.79153 3.80061 3.81330 3.83139 3.83436 3.83773 3.87113 3.89441 3.91006 3.91347 3.91877 3.92182 3.93087 3.93718 3.94455 3.95274 3.96705 4.08008 4.23411 4.24447 4.38770 4.64409 4.66070 4.99035 5.00174 5.01598 5.03088 5.03979 5.05849 5.06192 5.10274 5.35330 5.36619 5.40920 5.41622 5.42347 5.44914 5.48231 5.54826 5.62243 5.62722 5.65302 5.66610 5.68041 5.68658 5.72543 5.78472 6.31392 6.32086 6.38841 6.41521 6.43505 6.44995 6.50954 6.63509 6.67483 14.55221 49.87118 49.89256 49.90018 49.91193 49.91860 49.92993 49.95917 49.98766 66.82332 66.84437 66.84580 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 1.024273 -0.422531 -0.437081 -0.438927 -0.928284 0.606906 0.572023 0.345545 0.322729 -0.788834 0.378373 -0.799037 0.405575 0.412104 0.381665 -0.620236 0.308478 -0.664324 0.336264 -0.696534 0.319316 0.372667 -0.657036 0.297475 0.369494 -0.760804 0.370201 0.390539 -0.00000 -1.51275451e+00 3.39711582e+00 -6.40028394e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8450 8.6346 -1.6268 9.5910 -85.4593 -64.9992 -85.5442 14.7722 -0.8214 -8.3485 -6.7917 13.6684 -6.8766 14.7722 -0.8214 -8.3485 -112.7809 91.9816 -25.5188 17.7482 20.9767 33.6662 -21.4637 5.0963 -22.2342 21.5298 -2087.5459 -877.3621 -581.0232 296.8480 -114.3080 111.3632 -62.2204 22.5146 -34.6716 -510.7316 -527.6920 -239.0425 8.0584 33.6682 -0.3613 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.5588389 1.617E-9 1.033E-5 5.4967722,-1.4008968,-4.0958754,12.2863235,7.4270108,2.5260579 C01 [X(B1F3H16O8)] 0.2183341 3.6712806 0.8440896 -0.000003325 0.000000595 -0.000014669 0.000013006 -0.000013086 -0.000005399 0.000008546 -0.000004270 -0.000004639 0.000009600 0.000000960 0.000002258 0.000004512 -0.000005405 0.000003215 0.000006744 -0.000000756 -0.000004076 -0.000008517 0.000002255 -0.000006103 -0.000015364 0.000005166 -0.000002759 -0.000009758 -0.000014764 -0.000008694 -0.000003923 -0.000028261 0.000008653 -0.000016788 0.000004287 -0.000001930 -0.000006029 -0.000005077 0.000013060 -0.000003397 0.000011724 0.000000655 -0.000004385 -0.000006318 -0.000015199 0.000003227 0.000001941 -0.000006792 -0.000000159 0.000011354 0.000007321 -0.000003177 0.000002531 -0.000000258 -0.000005936 0.000004249 -0.000006947 0.000008739 -0.000022567 -0.000010011 0.000023642 0.000001191 0.000007514 0.000013592 0.000006645 0.000000332 -0.000000509 0.000000828 0.000003306 0.000012137 0.000023045 0.000002844 0.000005586 0.000007693 0.000006051 -0.000010936 0.000000855 0.000007238 0.000020589 0.000025116 -0.000006917 -0.000021822 -0.000000357 0.000022089 -0.000015896 -0.000009577 0.000009857 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:-.8248,-.6195,-.9265;-1.9504,-.2183,-1.6655;-.5012,-1.9526,-1.1987;.2746,.215,-1.2721;-1.1442,-.492,.5197;-.4035,-.8281,1.1708;-1.4305,.4564,.8091;1.1664,3.3221,.079;-4.224,2.0645,-.9569;-1.779,1.8877,1.1877;-.9178,2.3155,1.0033;.6561,-1.3114,2.0943;1.3142,-.5814,2.1257;-2.3641,2.1558,.4445;1.0975,-2.0168,1.5699;.8306,2.4815,.4159;.7309,1.9055,-.3594;-3.2883,2.2512,-1.1063;-2.9211,1.4206,-1.4495;1.8413,-3.0278,.2381;1.0478,-3.0122,-.3162;2.3573,-2.2546,-.0807;3.0013,-.6147,-.5618;2.1923,-.3223,-1.0076;2.9664,-.1486,.2975;2.4533,.7577,1.8329;3.0316,1.1531,2.4965;1.9421,1.4928,1.4298; Gaussian 16 GINC-CIBELES2-173 LAMSABHI Optimization 8h2O-BF3/ CONF55 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:-.8248,-.6195,-.9265;-1.9504,-.2183,-1.6655;-.5012,-1.9526,-1.1987;.2746,.215,-1.2721;-1.1442,-.492,.5197;-.4035,-.8281,1.1708;-1.4305,.4564,.8091;1.1664,3.3221,.079;-4.224,2.0645,-.9569;-1.779,1.8877,1.1877;-.9178,2.3155,1.0033;.6561,-1.3114,2.0943;1.3142,-.5814,2.1257;-2.3641,2.1558,.4445;1.0975,-2.0168,1.5699;.8306,2.4815,.4159;.7309,1.9055,-.3594;-3.2883,2.2512,-1.1063;-2.9211,1.4206,-1.4495;1.8413,-3.0278,.2381;1.0478,-3.0122,-.3162;2.3573,-2.2546,-.0807;3.0013,-.6147,-.5618;2.1923,-.3223,-1.0076;2.9664,-.1486,.2975;2.4533,.7577,1.8329;3.0316,1.1531,2.4965;1.9421,1.4928,1.4298; Optimization 8h2O-BF3/ CONF55 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/CONF55/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 5 5 6 7 8 9 10 10 11 12 12 13 14 15 16 16 18 20 20 22 23 23 25 26 26 2 3 4 5 6 7 12 10 16 18 11 14 16 13 15 26 18 20 17 28 19 21 22 23 24 25 26 27 28 1.4051 1.3986 1.423 1.4865 1.042 1.0321 1.4863 1.521 0.9659 0.9658 0.9791 0.9832 1.8519 0.9834 0.9836 1.7822 1.8078 1.8301 0.971 1.8003 0.9709 0.9681 0.9827 1.8263 0.9689 0.9782 1.8553 0.965 0.9819 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 11 17 9 9 14 15 15 21 22 22 24 13 13 13 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 11 17 28 17 28 28 14 19 19 21 22 22 24 25 25 25 27 28 27 28 28 110.8086 108.8894 108.3687 109.4469 108.7113 110.611 115.3121 114.2802 108.5678 99.3735 101.8203 105.1848 104.809 102.8188 104.4242 121.1209 105.8704 117.3693 95.9269 110.7983 100.7959 110.6376 104.812 93.7146 94.2817 90.855 103.4106 95.6083 100.5978 103.3257 86.8878 125.3017 107.2916 127.124 99.7854 106.7117 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 12 10 12 20 23 16 5 5 10 12 10 12 20 23 16 6 7 11 13 14 15 22 25 28 6 7 11 13 14 15 22 25 28 12 10 16 26 18 20 23 26 26 12 10 16 26 18 20 23 26 26 8 13 1 4 1 1 1 1 1 8 13 1 4 1 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 180.0472 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.6685 159.0691 168.8763 165.3621 166.7037 169.3825 165.9051 164.839 180.2775 176.4067 185.6893 182.5309 178.2672 173.3624 173.7909 181.3782 176.7165 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 7 14 14 14 7 7 11 11 6 6 13 13 6 6 6 15 15 15 8 8 8 11 11 11 17 17 17 15 15 21 21 22 22 22 24 24 24 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 20 20 20 20 23 23 23 23 23 23 5 5 5 5 5 5 10 10 10 10 12 12 12 12 16 16 16 16 16 16 18 18 18 18 20 20 20 20 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 23 23 23 23 26 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 8 17 28 8 17 28 9 19 9 19 21 22 21 22 25 27 28 25 27 28 13 25 27 13 25 27 13 25 27 24 25 24 25 13 27 28 13 27 28 175.7979 -57.348 55.289 -177.857 -64.9053 61.9487 -64.7854 42.6511 64.112 171.5485 79.6083 -29.2867 -50.0851 -158.98 152.6813 42.5984 -58.7208 51.7548 -58.3281 -159.6473 93.8785 -11.5163 -165.7075 88.8977 -17.9241 85.4433 -124.141 -20.7736 -81.7539 144.1482 16.7379 23.4337 -110.6641 121.9256 -178.4966 -91.2177 43.0427 32.3723 119.6512 -106.0884 -66.0254 21.2536 155.514 -80.3401 23.5411 13.0712 116.9525 -19.3775 114.1504 -126.1608 77.0022 -149.4699 -29.7811 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00084 0.00116 0.00175 0.00203 0.00247 0.00309 0.00348 0.00419 0.00502 0.00519 0.00525 0.00610 0.00668 0.00719 0.00759 0.00823 0.00841 0.00909 0.00969 0.01050 0.01110 0.01146 0.01257 0.01311 0.01382 0.01402 0.01443 0.01498 0.01540 0.01646 0.01833 0.01994 0.02167 0.02265 0.02422 0.02579 0.02742 0.02956 0.03119 0.03787 0.04289 0.04562 0.04789 0.05172 0.05747 0.05875 0.06491 0.06555 0.07492 0.08152 0.08897 0.09662 0.11207 0.14100 0.18340 0.19177 0.22603 0.26337 0.27386 0.29060 0.33237 0.38233 0.40942 0.42307 0.44254 0.45583 0.45866 0.46314 0.47056 0.48016 0.49744 0.49886 0.50744 0.51306 0.52147 0.52523 0.52736 0.52833 Angle between quadratic step and forces= 69.61 degrees. 1 2 3 0.00074039 0.00000210 0.00000000 0.00000263 0.00000118 0.00000118 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 D53 2.65516 2.64299 2.68899 2.80911 1.96902 1.95033 2.80861 2.87424 1.82530 1.82507 1.85025 1.85797 3.49956 1.85836 1.85867 3.36794 3.41617 3.45834 1.83490 3.40206 1.83476 1.82941 1.85700 3.45130 1.83099 1.84860 3.50607 1.82350 1.85549 1.93398 1.90048 1.89139 1.91021 1.89737 1.93053 2.01258 1.99457 1.89487 1.73439 1.77710 1.83582 1.82926 1.79453 1.82255 2.11396 1.84779 2.04848 1.67424 1.93379 1.75922 1.93099 1.82932 1.63563 1.64553 1.58572 1.80486 1.66868 1.75576 1.80337 1.51648 2.18693 1.87259 2.21873 1.74158 1.86247 3.14242 3.11835 2.77628 2.94745 2.88611 2.90953 2.95628 2.89559 2.87698 3.14644 3.07888 3.24089 3.18577 3.11135 3.02574 3.03322 3.16565 3.08429 3.06825 -1.00091 0.96497 -3.10419 -1.13281 1.08121 -1.13072 0.74440 1.11897 2.99409 1.38943 -0.51115 -0.87415 -2.77473 2.66479 0.74348 -1.02487 0.90329 -1.01802 -2.78637 1.63849 -0.20100 -2.89214 1.55156 -0.31283 1.49127 -2.16667 -0.36257 -1.42687 2.51586 0.29213 0.40900 -1.93145 2.12800 -3.11535 -1.59205 0.75124 0.56500 2.08831 -1.85159 -1.15236 0.37094 2.71423 -1.40220 0.41087 0.22814 2.04121 -0.33820 1.99230 -2.20192 1.34394 -2.60874 -0.51978 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00001 0.00006 -0.00001 0.00002 0.00010 -0.00007 -0.00047 0.00000 0.00001 -0.00001 0.00003 0.00065 0.00009 -0.00001 -0.00049 -0.00012 0.00036 0.00001 0.00056 0.00003 0.00000 -0.00005 0.00066 0.00001 -0.00008 0.00052 -0.00001 -0.00005 -0.00000 0.00001 0.00005 0.00000 0.00000 -0.00006 -0.00009 0.00003 -0.00005 0.00029 -0.00001 -0.00013 -0.00028 -0.00008 -0.00002 -0.00049 -0.00010 0.00117 -0.00024 -0.00039 -0.00023 -0.00023 0.00001 -0.00015 -0.00016 -0.00003 -0.00003 -0.00018 -0.00033 0.00001 -0.00029 -0.00355 -0.00068 0.00420 0.00059 0.00008 -0.00003 -0.00013 -0.00042 0.00093 0.00004 0.00017 0.00010 -0.00018 0.00003 -0.00005 0.00022 -0.00034 0.00010 -0.00001 0.00003 -0.00026 0.00058 -0.00069 0.00032 0.00018 0.00029 0.00015 0.00032 0.00019 -0.00023 -0.00027 -0.00036 -0.00039 -0.00041 -0.00027 -0.00032 -0.00019 -0.00117 -0.00054 -0.00013 -0.00120 -0.00057 -0.00016 0.00017 0.00024 0.00047 0.00054 -0.00009 -0.00011 0.00021 0.00018 0.00001 -0.00346 0.00062 0.00001 -0.00346 0.00062 0.00048 0.00021 0.00571 0.00006 -0.00021 0.00529 0.00048 0.00020 0.00570 0.00060 0.00055 0.00040 0.00035 -0.00047 -0.00306 0.00026 -0.00070 -0.00329 0.00003 -0.00004 0.00001 0.00006 -0.00001 0.00002 0.00010 -0.00007 -0.00048 0.00000 0.00001 -0.00001 0.00003 0.00065 0.00009 -0.00001 -0.00049 -0.00012 0.00036 0.00001 0.00056 0.00003 0.00000 -0.00005 0.00066 0.00001 -0.00008 0.00052 -0.00001 -0.00005 -0.00000 0.00001 0.00005 0.00000 0.00000 -0.00006 -0.00009 0.00003 -0.00005 0.00029 -0.00001 -0.00013 -0.00028 -0.00008 -0.00002 -0.00049 -0.00010 0.00117 -0.00024 -0.00039 -0.00023 -0.00023 0.00001 -0.00015 -0.00016 -0.00003 -0.00003 -0.00018 -0.00033 0.00001 -0.00029 -0.00355 -0.00068 0.00421 0.00059 0.00007 -0.00003 -0.00013 -0.00042 0.00093 0.00004 0.00017 0.00010 -0.00018 0.00003 -0.00005 0.00022 -0.00034 0.00010 -0.00001 0.00003 -0.00026 0.00058 -0.00069 0.00032 0.00018 0.00029 0.00015 0.00032 0.00019 -0.00023 -0.00027 -0.00036 -0.00039 -0.00041 -0.00027 -0.00032 -0.00019 -0.00117 -0.00054 -0.00013 -0.00120 -0.00057 -0.00016 0.00017 0.00024 0.00047 0.00054 -0.00009 -0.00011 0.00021 0.00018 0.00001 -0.00345 0.00062 0.00001 -0.00345 0.00062 0.00048 0.00021 0.00571 0.00006 -0.00021 0.00529 0.00047 0.00020 0.00571 0.00060 0.00055 0.00040 0.00035 -0.00047 -0.00306 0.00026 -0.00070 -0.00329 0.00003 2.65513 2.64300 2.68905 2.80910 1.96904 1.95043 2.80854 2.87377 1.82531 1.82508 1.85024 1.85801 3.50021 1.85846 1.85866 3.36745 3.41604 3.45870 1.83491 3.40262 1.83480 1.82942 1.85695 3.45196 1.83100 1.84852 3.50659 1.82350 1.85545 1.93397 1.90049 1.89144 1.91021 1.89737 1.93046 2.01248 1.99460 1.89481 1.73469 1.77709 1.83569 1.82898 1.79445 1.82253 2.11347 1.84769 2.04965 1.67400 1.93341 1.75899 1.93076 1.82932 1.63548 1.64537 1.58569 1.80482 1.66850 1.75543 1.80338 1.51619 2.18338 1.87191 2.22294 1.74217 1.86254 3.14239 3.11822 2.77586 2.94837 2.88616 2.90970 2.95638 2.89541 2.87701 3.14639 3.07910 3.24055 3.18587 3.11134 3.02577 3.03296 3.16623 3.08360 3.06857 -1.00073 0.96526 -3.10404 -1.13249 1.08140 -1.13095 0.74413 1.11861 2.99369 1.38902 -0.51142 -0.87447 -2.77491 2.66362 0.74294 -1.02500 0.90209 -1.01859 -2.78653 1.63866 -0.20076 -2.89167 1.55210 -0.31292 1.49115 -2.16646 -0.36239 -1.42687 2.51241 0.29275 0.40900 -1.93491 2.12862 -3.11487 -1.59184 0.75695 0.56507 2.08810 -1.84630 -1.15188 0.37115 2.71994 -1.40160 0.41142 0.22853 2.04156 -0.33867 1.98924 -2.20166 1.34324 -2.61203 -0.51975 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000004 0.004916 0.000740 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.185436e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 955.9694762921 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) -0.0314091450 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.405053 0.000000 1.398611 2.307920 0.000000 1.422953 2.300760 2.303494 0.000000 1.486516 2.345270 2.345158 2.392435 0.000000 2.149388 3.287891 2.624619 2.741543 1.041962 0.000000 2.129935 2.617119 3.270814 2.701356 1.032072 1.683959 0.000000 4.529082 5.029169 5.677712 3.503542 4.481177 4.569596 3.935693 0.000000 4.331154 3.298798 5.482263 4.874165 4.266280 5.243202 3.675362 5.631284 0.000000 3.415559 3.550396 4.698466 3.614643 2.551882 3.044342 1.520983 3.458609 3.257112 0.000000 3.513873 3.822219 4.820763 3.318382 2.857896 3.189880 1.938333 2.492284 3.851827 0.979108 0.000000 3.434678 4.703764 3.548810 3.715944 2.528205 1.486250 3.021708 5.078507 6.672458 4.121352 4.101461 0.000000 3.727349 5.016347 4.028352 3.641476 2.937911 1.980701 3.216243 4.410002 6.868432 4.067446 3.825428 0.983404 0.000000 3.457073 3.203060 4.801051 3.698151 2.916328 3.643615 1.972998 3.736079 2.330544 0.983196 1.558728 4.885208 4.883569 0.000000 3.446720 4.795093 3.197637 3.706133 2.907432 1.955762 3.617503 5.543621 7.166588 4.864681 4.811614 0.983566 1.554465 5.537171 0.000000 3.762773 4.399436 4.903227 2.880131 3.571032 3.611956 3.060766 0.965910 5.254279 2.785321 1.851886 4.151284 3.540949 3.211377 4.651600 0.000000 3.019536 3.661429 4.136118 1.974537 3.168149 3.331850 2.852613 1.545560 4.993384 2.948487 2.177994 4.046551 3.563786 3.207543 4.386458 0.970990 0.000000 3.787081 2.863736 5.044718 4.107069 3.842692 4.794792 3.215809 4.732446 0.965785 2.769919 3.173918 6.204358 6.297042 1.807758 6.679309 4.397182 4.102641 0.000000 2.971477 1.916909 4.159027 3.420152 3.270038 4.273347 2.872776 4.760260 1.534554 2.911625 3.291000 5.728745 5.893067 2.106676 6.089462 4.322094 3.841997 0.970914 0.000000 3.776833 5.088682 2.950822 3.905271 3.927192 3.278332 4.813565 6.387665 8.009194 6.178191 6.062136 2.792185 3.134634 6.678187 1.830074 5.604018 5.091858 7.482523 6.731742 0.000000 3.099049 4.314635 2.073778 3.453466 3.443108 3.014567 4.409016 6.347738 7.346752 5.853300 5.830052 2.976049 3.455872 6.239252 2.133285 5.546469 4.928042 6.865079 6.056866 0.968085 0.000000 3.676292 5.021475 3.084116 3.443294 3.965877 3.350115 4.742289 5.704762 7.920620 5.989720 5.726109 2.918008 2.959124 6.482295 2.090096 5.000834 4.475419 7.295719 6.575888 0.982680 1.531052 0.000000 3.843528 5.088761 3.803026 2.937334 4.286085 3.826272 4.761124 4.390513 7.716206 5.672242 5.137703 3.611179 3.173391 6.121830 3.183539 3.905712 3.398102 6.933227 6.325002 2.794351 3.102318 1.826349 0.000000 3.032797 4.195919 3.154207 2.008981 3.673351 3.426231 4.126896 3.938896 6.845997 5.047159 4.546911 3.599956 3.264278 5.386099 3.273127 3.426584 2.741984 6.055513 5.420266 2.999085 3.003860 2.149470 0.968916 0.000000 4.011703 5.294722 4.185372 3.137144 4.130975 3.546942 4.467796 3.915825 7.627166 5.240021 4.653765 3.149358 2.501913 5.809199 2.932990 3.390135 3.106136 6.844803 6.338561 3.091816 3.501153 2.224784 0.978236 1.527307 0.000000 4.500807 5.708298 5.026463 3.831741 4.028467 3.333818 4.027804 3.362793 7.353717 4.427783 3.805176 2.753095 1.782237 5.204803 3.099260 2.759049 3.014983 6.620818 6.332289 4.153083 4.561412 3.570118 2.814038 3.050059 1.855330 0.000000 5.452642 6.635072 5.981673 4.762716 4.904255 4.181185 4.821150 3.745395 8.087069 5.039271 4.379350 3.446521 2.468840 5.859192 3.827225 3.307262 3.743728 7.357110 7.146850 4.898689 5.403397 4.325486 3.532675 3.893578 2.556257 0.964956 0.000000 4.203617 5.259411 4.974927 3.422547 3.780689 3.309946 3.582534 2.402681 6.636631 3.749842 3.006351 3.155789 2.276127 4.467041 3.612546 1.800291 2.199712 5.862130 5.652179 4.676138 4.913615 4.061741 3.087137 3.049276 2.241780 0.981883 1.562094 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:-.5899,-1.2776,-.1983;-1.8959,-1.7293,-.4523;.3004,-2.3529,-.1151;-.1889,-.4111,-1.2534;-.5884,-.5555,1.101;.3458,-.2314,1.4295;-1.2462,.2385,1.1461;-.7389,3.0338,-1.5776;-4.7864,-.3656,.3648;-2.1831,1.4366,1.1289;-1.7332,1.9811,.4509;1.6816,.2261,1.8936;1.8578,1.0472,1.3819;-2.9748,1.0667,.6783;2.2889,-.4414,1.5025;-.5074,2.4249,-.8645;-.4713,1.5431,-1.2695;-4.1429,.0327,-.2352;-3.4911,-.6676,-.4006;3.1185,-1.6534,.4107;2.3275,-2.1993,.2946;3.0748,-1.0255,-.344;2.6544,.2478,-1.584;1.7332,-.0304,-1.6968;2.5828,1.0386,-1.0126;2.0444,2.3519,.1822;2.4712,3.2019,.3446;1.1518,2.5482,-.1767; 0.7269299 0.4551066 0.3618482 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.44D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.558838892340 -936.558838892 1 9.335099263551e+02 -4.130795138251e+03 1.304777882384e+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= 4.01D+01 9.52D-01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.96D-14 1.15D-09 XBig12= 1.88D+00 1.38D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 2.47D-02 2.01D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 8.49D-05 8.28D-04. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 1.72D-07 3.96D-05. 57 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 2.19D-10 1.16D-06. 6 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 1.70D-13 3.69D-08. 3 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 1.83D-16 2.33D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 486 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. 109.374 -0.810 106.069 1.003 -0.129 98.067 102.484 -0.018 100.936 0.890 -0.491 91.988 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7913.200S Fri May 5 11:08:26 2023 -24.66036 -24.65853 -24.65654 -19.16494 -19.14433 -19.13410 -19.13393 -19.12946 -19.12914 -19.12261 -19.12139 -6.87738 -1.21551 -1.17192 -1.17096 -1.06543 -1.03594 -1.02871 -1.02374 -1.01489 -1.01335 -1.00946 -1.00027 -0.59995 -0.58125 -0.55795 -0.55065 -0.54583 -0.53790 -0.53418 -0.53301 -0.52965 -0.52508 -0.51315 -0.50499 -0.44271 -0.43926 -0.43498 -0.43361 -0.41984 -0.41475 -0.41202 -0.40644 -0.40402 -0.39878 -0.38885 -0.38261 -0.38200 -0.37490 -0.34142 -0.33541 -0.33361 -0.33139 -0.32776 -0.32270 -0.31772 -0.00503 0.01859 0.02362 0.03492 0.06175 0.06461 0.08539 0.08773 0.09233 0.10704 0.11802 0.12546 0.13248 0.13533 0.13798 0.14761 0.14916 0.15849 0.16301 0.16448 0.17178 0.17661 0.18368 0.18922 0.19992 0.20326 0.20844 0.21015 0.21578 0.22505 0.23301 0.23437 0.24159 0.24904 0.25079 0.25513 0.25758 0.25888 0.26515 0.26980 0.27091 0.27296 0.27994 0.28401 0.28639 0.28914 0.29999 0.30678 0.31511 0.31974 0.33934 0.34283 0.35280 0.35850 0.38071 0.39408 0.39642 0.41068 0.42066 0.42967 0.44201 0.46218 0.46797 0.48191 0.49699 0.50803 0.52376 0.52897 0.53642 0.54256 0.54525 0.54740 0.55454 0.55903 0.57612 0.58438 0.59198 0.59682 0.61607 0.62285 0.63837 0.64749 0.65174 0.66919 0.68815 0.70121 0.71045 0.78719 0.92077 0.93699 0.95436 0.97219 0.98440 0.98705 0.99140 0.99689 1.00273 1.00784 1.01529 1.02430 1.02888 1.03864 1.04989 1.05422 1.07115 1.07674 1.08285 1.08661 1.10308 1.11467 1.12668 1.14101 1.15994 1.18046 1.23044 1.24325 1.25726 1.26615 1.27828 1.29083 1.29676 1.30000 1.31024 1.32363 1.33711 1.35127 1.36555 1.36736 1.37588 1.38151 1.38477 1.39926 1.40724 1.41580 1.42751 1.43705 1.44668 1.45613 1.47118 1.47894 1.48797 1.49508 1.50575 1.54650 1.55418 1.56151 1.56595 1.58562 1.59414 1.60014 1.60953 1.63330 1.67289 1.67926 1.68766 1.69056 1.71671 1.73362 1.73524 1.76123 1.78316 1.79073 1.83074 1.84636 1.87111 1.98302 1.99400 2.02182 2.03153 2.05047 2.10204 2.12506 2.14134 2.15914 2.19177 2.19495 2.20857 2.26399 2.27935 2.29514 2.32195 2.33583 2.36426 2.38457 2.39476 2.40833 2.45110 2.48803 2.54702 2.56556 2.60193 2.65396 2.67354 2.68507 2.69376 2.71244 2.72973 2.73897 2.75628 2.80036 2.83618 2.86797 2.90113 2.98900 3.07410 3.08798 3.09713 3.10668 3.10960 3.11448 3.12530 3.14724 3.15104 3.16052 3.16861 3.18020 3.18223 3.19948 3.23923 3.26942 3.29628 3.31081 3.31983 3.33209 3.34087 3.35410 3.38219 3.45792 3.58895 3.66453 3.70025 3.70080 3.70684 3.72631 3.74111 3.77846 3.79153 3.80061 3.81330 3.83139 3.83436 3.83773 3.87113 3.89441 3.91006 3.91347 3.91877 3.92182 3.93087 3.93718 3.94455 3.95274 3.96705 4.08008 4.23411 4.24447 4.38770 4.64409 4.66070 4.99035 5.00174 5.01598 5.03088 5.03979 5.05849 5.06192 5.10274 5.35330 5.36619 5.40920 5.41622 5.42347 5.44914 5.48230 5.54826 5.62243 5.62722 5.65302 5.66610 5.68041 5.68658 5.72543 5.78472 6.31392 6.32086 6.38841 6.41521 6.43505 6.44995 6.50954 6.63509 6.67483 14.55221 49.87118 49.89256 49.90018 49.91193 49.91860 49.92993 49.95917 49.98766 66.82332 66.84437 66.84580 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 1.024273 -0.422531 -0.437081 -0.438927 -0.928284 0.606906 0.572023 0.345545 0.322729 -0.788835 0.378373 -0.799037 0.405575 0.412104 0.381665 -0.620236 0.308478 -0.664324 0.336264 -0.696534 0.319316 0.372668 -0.657036 0.297475 0.369494 -0.760804 0.370201 0.390539 -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 1.024273 -0.422531 -0.437081 -0.438927 0.250645 0.001642 -0.011797 0.033787 -0.005331 -0.004551 0.009933 -0.000063 -0.00000 -1.51275440e+00 3.39711591e+00 -6.40028753e-01 1.09374197e+02 -8.09908408e-01 1.06069476e+02 1.00294446e+00 -1.29188508e-01 9.80665927e+01 -26.3705 -20.1301 -0.0012 0.0001 0.0008 6.1138 33.5129 40.1197 52.7143 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 33.2185 39.7116 52.2045 57.4070 69.8320 84.3272 97.1386 100.2555 106.3340 108.1636 127.7406 143.3732 166.1666 190.5029 197.2679 199.8702 208.6668 219.1848 225.9238 239.3443 253.5845 263.6541 268.5039 274.6388 326.6734 334.6441 355.1065 359.3726 377.4553 393.5394 442.0311 456.9999 477.1267 495.2840 498.5635 504.9538 507.7929 523.5119 564.2155 572.8751 624.3125 676.1150 727.5164 735.9079 766.7960 789.4785 829.6719 853.5116 934.5179 982.4256 1019.6937 1092.2615 1184.1452 1332.5468 1584.4354 1600.9452 1611.8785 1632.3322 1649.6601 1654.1845 1663.2775 1746.6616 2276.0411 2537.9968 3413.1119 3428.5749 3435.7831 3458.8561 3476.4479 3532.4806 3557.8151 3708.6684 3709.9764 3756.7079 3780.1603 3833.2269 3834.5641 3835.0337 5.9856 7.6124 8.2163 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -936.5588389 1.031E-9 1.033E-5 0.2100126 0.2336346 -936.3252043 -936.3242601 -936.4006983 5.4967735,-1.4008978,-4.0958757,12.2863239,7.4270103,2.5260588 C01 [X(B1F3H16O8)] 0.2183344 3.6712808 0.8440894 2.3442791 -0.0207871 -0.003638 0.014857 2.2939815 0.0311998 0.0176331 0.0283423 2.3956869 -1.1195221 0.2490856 -0.310626 0.2542321 -0.7390222 0.1093414 -0.3324939 0.1028114 -0.8158086 -0.6839438 0.2112276 0.015025 0.2088147 -1.2763387 -0.1420382 0.0008 -0.135926 -0.6432903 -1.1594331 -0.3194552 0.1184428 -0.3334019 -0.9121989 0.0636906 0.1235816 0.0502373 -0.6927717 -1.1319587 0.3986597 -0.1523338 0.3846491 -1.3634832 -0.0547658 -0.1610816 -0.0658386 -1.555682 1.1156544 -0.3498759 0.6442213 -0.3377032 0.5424039 -0.3440794 0.6373429 -0.3550893 0.918492 0.5172435 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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 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:-.8248,-.6195,-.9265;-1.9504,-.2183,-1.6655;-.5012,-1.9526,-1.1987;.2746,.215,-1.2721;-1.1442,-.492,.5197;-.4035,-.8281,1.1708;-1.4305,.4564,.8091;1.1664,3.3221,.079;-4.224,2.0645,-.9569;-1.779,1.8877,1.1877;-.9178,2.3155,1.0033;.6561,-1.3114,2.0943;1.3142,-.5814,2.1257;-2.3641,2.1558,.4445;1.0975,-2.0168,1.5699;.8306,2.4815,.4159;.7309,1.9055,-.3594;-3.2883,2.2512,-1.1063;-2.9211,1.4206,-1.4495;1.8413,-3.0278,.2381;1.0478,-3.0122,-.3162;2.3573,-2.2546,-.0807;3.0013,-.6147,-.5618;2.1923,-.3223,-1.0076;2.9664,-.1486,.2975;2.4533,.7577,1.8329;3.0316,1.1531,2.4965;1.9421,1.4928,1.4298; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 8h2O-BF3/ CONF55 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 56 955.9694762921 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) -0.0314091450 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.405053 0.000000 1.398611 2.307920 0.000000 1.422953 2.300760 2.303494 0.000000 1.486516 2.345270 2.345158 2.392435 0.000000 2.149388 3.287891 2.624619 2.741543 1.041962 0.000000 2.129935 2.617119 3.270814 2.701356 1.032072 1.683959 0.000000 4.529082 5.029169 5.677712 3.503542 4.481177 4.569596 3.935693 0.000000 4.331154 3.298798 5.482263 4.874165 4.266280 5.243202 3.675362 5.631284 0.000000 3.415559 3.550396 4.698466 3.614643 2.551882 3.044342 1.520983 3.458609 3.257112 0.000000 3.513873 3.822219 4.820763 3.318382 2.857896 3.189880 1.938333 2.492284 3.851827 0.979108 0.000000 3.434678 4.703764 3.548810 3.715944 2.528205 1.486250 3.021708 5.078507 6.672458 4.121352 4.101461 0.000000 3.727349 5.016347 4.028352 3.641476 2.937911 1.980701 3.216243 4.410002 6.868432 4.067446 3.825428 0.983404 0.000000 3.457073 3.203060 4.801051 3.698151 2.916328 3.643615 1.972998 3.736079 2.330544 0.983196 1.558728 4.885208 4.883569 0.000000 3.446720 4.795093 3.197637 3.706133 2.907432 1.955762 3.617503 5.543621 7.166588 4.864681 4.811614 0.983566 1.554465 5.537171 0.000000 3.762773 4.399436 4.903227 2.880131 3.571032 3.611956 3.060766 0.965910 5.254279 2.785321 1.851886 4.151284 3.540949 3.211377 4.651600 0.000000 3.019536 3.661429 4.136118 1.974537 3.168149 3.331850 2.852613 1.545560 4.993384 2.948487 2.177994 4.046551 3.563786 3.207543 4.386458 0.970990 0.000000 3.787081 2.863736 5.044718 4.107069 3.842692 4.794792 3.215809 4.732446 0.965785 2.769919 3.173918 6.204358 6.297042 1.807758 6.679309 4.397182 4.102641 0.000000 2.971477 1.916909 4.159027 3.420152 3.270038 4.273347 2.872776 4.760260 1.534554 2.911625 3.291000 5.728745 5.893067 2.106676 6.089462 4.322094 3.841997 0.970914 0.000000 3.776833 5.088682 2.950822 3.905271 3.927192 3.278332 4.813565 6.387665 8.009194 6.178191 6.062136 2.792185 3.134634 6.678187 1.830074 5.604018 5.091858 7.482523 6.731742 0.000000 3.099049 4.314635 2.073778 3.453466 3.443108 3.014567 4.409016 6.347738 7.346752 5.853300 5.830052 2.976049 3.455872 6.239252 2.133285 5.546469 4.928042 6.865079 6.056866 0.968085 0.000000 3.676292 5.021475 3.084116 3.443294 3.965877 3.350115 4.742289 5.704762 7.920620 5.989720 5.726109 2.918008 2.959124 6.482295 2.090096 5.000834 4.475419 7.295719 6.575888 0.982680 1.531052 0.000000 3.843528 5.088761 3.803026 2.937334 4.286085 3.826272 4.761124 4.390513 7.716206 5.672242 5.137703 3.611179 3.173391 6.121830 3.183539 3.905712 3.398102 6.933227 6.325002 2.794351 3.102318 1.826349 0.000000 3.032797 4.195919 3.154207 2.008981 3.673351 3.426231 4.126896 3.938896 6.845997 5.047159 4.546911 3.599956 3.264278 5.386099 3.273127 3.426584 2.741984 6.055513 5.420266 2.999085 3.003860 2.149470 0.968916 0.000000 4.011703 5.294722 4.185372 3.137144 4.130975 3.546942 4.467796 3.915825 7.627166 5.240021 4.653765 3.149358 2.501913 5.809199 2.932990 3.390135 3.106136 6.844803 6.338561 3.091816 3.501153 2.224784 0.978236 1.527307 0.000000 4.500807 5.708298 5.026463 3.831741 4.028467 3.333818 4.027804 3.362793 7.353717 4.427783 3.805176 2.753095 1.782237 5.204803 3.099260 2.759049 3.014983 6.620818 6.332289 4.153083 4.561412 3.570118 2.814038 3.050059 1.855330 0.000000 5.452642 6.635072 5.981673 4.762716 4.904255 4.181185 4.821150 3.745395 8.087069 5.039271 4.379350 3.446521 2.468840 5.859192 3.827225 3.307262 3.743728 7.357110 7.146850 4.898689 5.403397 4.325486 3.532675 3.893578 2.556257 0.964956 0.000000 4.203617 5.259411 4.974927 3.422547 3.780689 3.309946 3.582534 2.402681 6.636631 3.749842 3.006351 3.155789 2.276127 4.467041 3.612546 1.800291 2.199712 5.862130 5.652179 4.676138 4.913615 4.061741 3.087137 3.049276 2.241780 0.981883 1.562094 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:-.5899,-1.2776,-.1983;-1.8959,-1.7293,-.4523;.3004,-2.3529,-.1151;-.1889,-.4111,-1.2534;-.5884,-.5555,1.101;.3458,-.2314,1.4295;-1.2462,.2385,1.1461;-.7389,3.0338,-1.5776;-4.7864,-.3656,.3648;-2.1831,1.4366,1.1289;-1.7332,1.9811,.4509;1.6816,.2261,1.8936;1.8578,1.0472,1.3819;-2.9748,1.0667,.6783;2.2889,-.4414,1.5025;-.5074,2.4249,-.8645;-.4713,1.5431,-1.2695;-4.1429,.0327,-.2352;-3.4911,-.6676,-.4006;3.1185,-1.6534,.4107;2.3275,-2.1993,.2946;3.0748,-1.0255,-.344;2.6544,.2478,-1.584;1.7332,-.0304,-1.6968;2.5828,1.0386,-1.0126;2.0444,2.3519,.1822;2.4712,3.2019,.3446;1.1518,2.5482,-.1767; 0.7269299 0.4551066 0.3618482 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.44D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 372 371 371 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.558838892390 -936.558838892 1 9.335099163611e+02 -4.130795135107e+03 1.304777889234e+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. PT106.200S Fri May 5 11:08:40 2023 -24.66036 -24.65853 -24.65654 -19.16494 -19.14433 -19.13410 -19.13393 -19.12946 -19.12914 -19.12261 -19.12139 -6.87738 -1.21551 -1.17192 -1.17096 -1.06543 -1.03594 -1.02871 -1.02374 -1.01489 -1.01335 -1.00946 -1.00027 -0.59995 -0.58125 -0.55795 -0.55065 -0.54583 -0.53790 -0.53418 -0.53301 -0.52965 -0.52508 -0.51315 -0.50499 -0.44271 -0.43926 -0.43498 -0.43361 -0.41984 -0.41475 -0.41202 -0.40644 -0.40402 -0.39878 -0.38885 -0.38261 -0.38200 -0.37490 -0.34142 -0.33541 -0.33361 -0.33139 -0.32776 -0.32270 -0.31772 -0.00503 0.01859 0.02362 0.03492 0.06175 0.06461 0.08539 0.08773 0.09233 0.10704 0.11802 0.12546 0.13248 0.13533 0.13798 0.14761 0.14916 0.15849 0.16301 0.16448 0.17178 0.17661 0.18368 0.18922 0.19992 0.20326 0.20844 0.21015 0.21578 0.22505 0.23301 0.23437 0.24159 0.24904 0.25079 0.25513 0.25758 0.25888 0.26515 0.26980 0.27091 0.27296 0.27994 0.28401 0.28639 0.28914 0.29999 0.30678 0.31511 0.31974 0.33934 0.34283 0.35280 0.35850 0.38071 0.39408 0.39642 0.41068 0.42066 0.42967 0.44201 0.46218 0.46797 0.48191 0.49699 0.50803 0.52376 0.52897 0.53642 0.54256 0.54525 0.54740 0.55454 0.55903 0.57612 0.58438 0.59198 0.59682 0.61607 0.62285 0.63837 0.64749 0.65174 0.66919 0.68815 0.70121 0.71045 0.78719 0.92077 0.93699 0.95436 0.97219 0.98440 0.98705 0.99140 0.99689 1.00273 1.00784 1.01529 1.02430 1.02888 1.03864 1.04989 1.05422 1.07115 1.07674 1.08285 1.08661 1.10308 1.11467 1.12668 1.14101 1.15994 1.18046 1.23044 1.24325 1.25726 1.26615 1.27828 1.29083 1.29676 1.30000 1.31024 1.32363 1.33711 1.35127 1.36555 1.36736 1.37588 1.38151 1.38477 1.39926 1.40724 1.41580 1.42751 1.43705 1.44668 1.45613 1.47118 1.47894 1.48797 1.49508 1.50575 1.54650 1.55418 1.56151 1.56595 1.58562 1.59414 1.60014 1.60953 1.63330 1.67289 1.67926 1.68766 1.69056 1.71671 1.73362 1.73524 1.76123 1.78316 1.79073 1.83074 1.84636 1.87111 1.98302 1.99400 2.02182 2.03153 2.05047 2.10204 2.12506 2.14134 2.15914 2.19177 2.19495 2.20857 2.26399 2.27935 2.29514 2.32195 2.33583 2.36426 2.38457 2.39476 2.40833 2.45110 2.48803 2.54702 2.56556 2.60193 2.65396 2.67354 2.68507 2.69376 2.71244 2.72973 2.73897 2.75628 2.80036 2.83618 2.86797 2.90113 2.98900 3.07410 3.08798 3.09713 3.10668 3.10960 3.11448 3.12530 3.14724 3.15104 3.16052 3.16861 3.18020 3.18223 3.19948 3.23923 3.26942 3.29628 3.31081 3.31983 3.33209 3.34087 3.35410 3.38219 3.45792 3.58895 3.66453 3.70025 3.70080 3.70684 3.72631 3.74111 3.77846 3.79153 3.80061 3.81330 3.83139 3.83436 3.83773 3.87113 3.89441 3.91006 3.91347 3.91877 3.92182 3.93087 3.93718 3.94455 3.95274 3.96705 4.08008 4.23411 4.24447 4.38770 4.64409 4.66070 4.99035 5.00174 5.01598 5.03088 5.03979 5.05849 5.06192 5.10274 5.35330 5.36619 5.40920 5.41622 5.42347 5.44914 5.48231 5.54826 5.62243 5.62722 5.65302 5.66610 5.68041 5.68658 5.72543 5.78472 6.31392 6.32086 6.38841 6.41521 6.43505 6.44995 6.50954 6.63509 6.67483 14.55221 49.87118 49.89256 49.90018 49.91193 49.91860 49.92993 49.95917 49.98766 66.82332 66.84437 66.84580 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 1.024273 -0.422531 -0.437081 -0.438927 -0.928284 0.606906 0.572022 0.345545 0.322729 -0.788834 0.378373 -0.799037 0.405575 0.412104 0.381665 -0.620236 0.308478 -0.664324 0.336264 -0.696534 0.319316 0.372667 -0.657036 0.297475 0.369494 -0.760804 0.370201 0.390539 0.00000 -3.8450 8.6346 -1.6268 9.5910 -85.4593 -64.9992 -85.5442 14.7722 -0.8214 -8.3485 -6.7917 13.6684 -6.8766 14.7722 -0.8214 -8.3485 -112.7809 91.9816 -25.5188 17.7482 20.9767 33.6662 -21.4637 5.0963 -22.2342 21.5298 -2087.5460 -877.3621 -581.0232 296.8480 -114.3080 111.3632 -62.2204 22.5146 -34.6716 -510.7316 -527.6920 -239.0425 8.0584 33.6682 -0.3613 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-173 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF55 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5588389 RMSD=1.202e-09 Dipole=0.2183341,3.6712806,0.8440897 Quadrupole=5.4967718,-1.4008962,-4.0958756,12.2863232,7.4270112,2.5260571 PG=C01 [X(B1F3H16O8)] 0 -0.8248494478 -0.6195020269 -0.9264768436 0 -1.9504411687 -0.2182569567 -1.6655427786 0 -0.501150979 -1.9526369945 -1.1986595957 0 0.274633305 0.2150462164 -1.2721087929 0 -1.1442260166 -0.4920202658 0.5197169492 0 -0.4034545652 -0.8281314023 1.1708478809 0 -1.4305426443 0.4563725356 0.8091068771 0 1.1663891642 3.3221370671 0.0790263969 0 -4.2240116947 2.0644620272 -0.9569231131 0 -1.7789798277 1.8876864633 1.1876865244 0 -0.9178162907 2.3155451191 1.0033316884 0 0.6560897628 -1.3113786292 2.0943075581 0 1.3142417995 -0.5813572824 2.1257291266 0 -2.3641194128 2.1558405407 0.4444637529 0 1.0974845523 -2.0167923753 1.5699381235 0 0.8305786403 2.4814691234 0.4159090491 0 0.7309454835 1.9054825285 -0.3594191091 0 -3.2883005124 2.2512234599 -1.106271203 0 -2.9211008069 1.4205530204 -1.4495286506 0 1.8413144715 -3.0277793166 0.2380999515 0 1.0478066523 -3.0121724279 -0.3162371682 0 2.3573153156 -2.2546426269 -0.0807452772 0 3.0013397181 -0.6147223879 -0.5618342315 0 2.1922593442 -0.3222870938 -1.0075567832 0 2.9664439289 -0.1485636309 0.297482133 0 2.4532966736 0.757739671 1.8329117546 0 3.0315890876 1.1531141342 2.4965361777 0 1.9421433723 1.492824412 1.4298388249 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:-.8248,-.6195,-.9265;-1.9504,-.2183,-1.6655;-.5012,-1.9526,-1.1987;.2746,.215,-1.2721;-1.1442,-.492,.5197;-.4035,-.8281,1.1708;-1.4305,.4564,.8091;1.1664,3.3221,.079;-4.224,2.0645,-.9569;-1.779,1.8877,1.1877;-.9178,2.3155,1.0033;.6561,-1.3114,2.0943;1.3142,-.5814,2.1257;-2.3641,2.1558,.4445;1.0975,-2.0168,1.5699;.8306,2.4815,.4159;.7309,1.9055,-.3594;-3.2883,2.2512,-1.1063;-2.9211,1.4206,-1.4495;1.8413,-3.0278,.2381;1.0478,-3.0122,-.3162;2.3573,-2.2546,-.0807;3.0013,-.6147,-.5618;2.1923,-.3223,-1.0076;2.9664,-.1486,.2975;2.4533,.7577,1.8329;3.0316,1.1531,2.4965;1.9421,1.4928,1.4298; 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/ CONF55 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 56 955.9694762921 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) -0.0314091450 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.405053 0.000000 1.398611 2.307920 0.000000 1.422953 2.300760 2.303494 0.000000 1.486516 2.345270 2.345158 2.392435 0.000000 2.149388 3.287891 2.624619 2.741543 1.041962 0.000000 2.129935 2.617119 3.270814 2.701356 1.032072 1.683959 0.000000 4.529082 5.029169 5.677712 3.503542 4.481177 4.569596 3.935693 0.000000 4.331154 3.298798 5.482263 4.874165 4.266280 5.243202 3.675362 5.631284 0.000000 3.415559 3.550396 4.698466 3.614643 2.551882 3.044342 1.520983 3.458609 3.257112 0.000000 3.513873 3.822219 4.820763 3.318382 2.857896 3.189880 1.938333 2.492284 3.851827 0.979108 0.000000 3.434678 4.703764 3.548810 3.715944 2.528205 1.486250 3.021708 5.078507 6.672458 4.121352 4.101461 0.000000 3.727349 5.016347 4.028352 3.641476 2.937911 1.980701 3.216243 4.410002 6.868432 4.067446 3.825428 0.983404 0.000000 3.457073 3.203060 4.801051 3.698151 2.916328 3.643615 1.972998 3.736079 2.330544 0.983196 1.558728 4.885208 4.883569 0.000000 3.446720 4.795093 3.197637 3.706133 2.907432 1.955762 3.617503 5.543621 7.166588 4.864681 4.811614 0.983566 1.554465 5.537171 0.000000 3.762773 4.399436 4.903227 2.880131 3.571032 3.611956 3.060766 0.965910 5.254279 2.785321 1.851886 4.151284 3.540949 3.211377 4.651600 0.000000 3.019536 3.661429 4.136118 1.974537 3.168149 3.331850 2.852613 1.545560 4.993384 2.948487 2.177994 4.046551 3.563786 3.207543 4.386458 0.970990 0.000000 3.787081 2.863736 5.044718 4.107069 3.842692 4.794792 3.215809 4.732446 0.965785 2.769919 3.173918 6.204358 6.297042 1.807758 6.679309 4.397182 4.102641 0.000000 2.971477 1.916909 4.159027 3.420152 3.270038 4.273347 2.872776 4.760260 1.534554 2.911625 3.291000 5.728745 5.893067 2.106676 6.089462 4.322094 3.841997 0.970914 0.000000 3.776833 5.088682 2.950822 3.905271 3.927192 3.278332 4.813565 6.387665 8.009194 6.178191 6.062136 2.792185 3.134634 6.678187 1.830074 5.604018 5.091858 7.482523 6.731742 0.000000 3.099049 4.314635 2.073778 3.453466 3.443108 3.014567 4.409016 6.347738 7.346752 5.853300 5.830052 2.976049 3.455872 6.239252 2.133285 5.546469 4.928042 6.865079 6.056866 0.968085 0.000000 3.676292 5.021475 3.084116 3.443294 3.965877 3.350115 4.742289 5.704762 7.920620 5.989720 5.726109 2.918008 2.959124 6.482295 2.090096 5.000834 4.475419 7.295719 6.575888 0.982680 1.531052 0.000000 3.843528 5.088761 3.803026 2.937334 4.286085 3.826272 4.761124 4.390513 7.716206 5.672242 5.137703 3.611179 3.173391 6.121830 3.183539 3.905712 3.398102 6.933227 6.325002 2.794351 3.102318 1.826349 0.000000 3.032797 4.195919 3.154207 2.008981 3.673351 3.426231 4.126896 3.938896 6.845997 5.047159 4.546911 3.599956 3.264278 5.386099 3.273127 3.426584 2.741984 6.055513 5.420266 2.999085 3.003860 2.149470 0.968916 0.000000 4.011703 5.294722 4.185372 3.137144 4.130975 3.546942 4.467796 3.915825 7.627166 5.240021 4.653765 3.149358 2.501913 5.809199 2.932990 3.390135 3.106136 6.844803 6.338561 3.091816 3.501153 2.224784 0.978236 1.527307 0.000000 4.500807 5.708298 5.026463 3.831741 4.028467 3.333818 4.027804 3.362793 7.353717 4.427783 3.805176 2.753095 1.782237 5.204803 3.099260 2.759049 3.014983 6.620818 6.332289 4.153083 4.561412 3.570118 2.814038 3.050059 1.855330 0.000000 5.452642 6.635072 5.981673 4.762716 4.904255 4.181185 4.821150 3.745395 8.087069 5.039271 4.379350 3.446521 2.468840 5.859192 3.827225 3.307262 3.743728 7.357110 7.146850 4.898689 5.403397 4.325486 3.532675 3.893578 2.556257 0.964956 0.000000 4.203617 5.259411 4.974927 3.422547 3.780689 3.309946 3.582534 2.402681 6.636631 3.749842 3.006351 3.155789 2.276127 4.467041 3.612546 1.800291 2.199712 5.862130 5.652179 4.676138 4.913615 4.061741 3.087137 3.049276 2.241780 0.981883 1.562094 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:-.5899,-1.2776,-.1983;-1.8959,-1.7293,-.4523;.3004,-2.3529,-.1151;-.1889,-.4111,-1.2534;-.5884,-.5555,1.101;.3458,-.2314,1.4295;-1.2462,.2385,1.1461;-.7389,3.0338,-1.5776;-4.7864,-.3656,.3648;-2.1831,1.4366,1.1289;-1.7332,1.9811,.4509;1.6816,.2261,1.8936;1.8578,1.0472,1.3819;-2.9748,1.0667,.6783;2.2889,-.4414,1.5025;-.5074,2.4249,-.8645;-.4713,1.5431,-1.2695;-4.1429,.0327,-.2352;-3.4911,-.6676,-.4006;3.1185,-1.6534,.4107;2.3275,-2.1993,.2946;3.0748,-1.0255,-.344;2.6544,.2478,-1.584;1.7332,-.0304,-1.6968;2.5828,1.0386,-1.0126;2.0444,2.3519,.1822;2.4712,3.2019,.3446;1.1518,2.5482,-.1767; 0.7269299 0.4551066 0.3618482 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.44D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 372 371 371 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.558838892391 -936.558838892 1 9.335099163611e+02 -4.130795135107e+03 1.304777889234e+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 7.7250 160.50 0.0452 0.000 55 57 -0.16642 56 57 0.64430 56 58 0.20131 -936.274949105 2 Singlet-A 7.8452 158.04 0.0206 0.000 55 57 0.63853 55 58 0.19363 56 57 0.15195 3 Singlet-A 7.9553 155.85 0.0398 0.000 53 58 -0.12387 54 57 0.64425 54 58 -0.19887 4 Singlet-A 8.0315 154.37 0.0894 0.000 50 57 0.10609 51 57 0.21394 52 58 0.11398 53 57 0.60419 54 58 -0.11324 5 Singlet-A 8.1113 152.85 0.0858 0.000 51 57 -0.12712 52 57 0.63446 53 58 0.12387 54 57 0.14001 6 Singlet-A 8.1596 151.95 0.0394 0.000 50 57 0.21303 51 57 0.58195 53 57 -0.24986 7 Singlet-A 8.2844 149.66 0.0632 0.000 50 57 0.62007 50 59 0.10319 51 57 -0.23012 52 58 -0.13461 8 Singlet-A 8.4891 146.05 0.0231 0.000 56 57 -0.23338 56 58 0.55273 56 59 -0.31581 9 Singlet-A 8.6338 143.60 0.0142 0.000 55 57 -0.20037 55 58 0.48527 55 59 -0.16770 56 58 -0.27859 56 59 -0.30494 10 Singlet-A 8.6733 142.95 0.0159 0.000 52 57 -0.11744 53 57 0.11242 53 58 0.12336 54 57 0.16493 54 58 0.43934 55 58 -0.24867 56 58 -0.14986 56 59 -0.34209 11 Singlet-A 8.6843 142.77 0.0026 0.000 53 57 0.10243 53 58 0.13037 54 57 0.12490 54 58 0.36807 55 58 0.27611 55 59 -0.13308 56 58 0.16078 56 59 0.39478 12 Singlet-A 8.7874 141.09 0.0027 0.000 55 58 0.23303 55 59 0.63181 13 Singlet-A 8.8501 140.09 0.0036 0.000 51 57 0.12158 51 58 0.13065 52 58 -0.31598 53 58 0.48162 54 58 -0.28758 14 Singlet-A 8.9218 138.97 0.0147 0.000 51 58 -0.13709 52 58 0.36800 53 57 -0.15202 53 58 0.27069 53 59 0.21986 53 61 0.12035 54 59 -0.34428 55 59 0.10494 15 Singlet-A 8.9359 138.75 0.0109 0.000 51 58 -0.34406 52 58 0.14547 52 59 0.13045 53 58 0.15970 53 59 -0.12988 54 59 0.45803 56 60 0.22353 16 Singlet-A 8.9485 138.55 0.0021 0.000 51 58 0.12097 52 58 -0.10766 53 58 -0.10707 54 59 -0.12708 56 60 0.63687 17 Singlet-A 8.9832 138.02 0.0072 0.000 51 58 0.47599 52 57 -0.10233 52 58 0.29139 53 59 0.16431 54 59 0.31308 18 Singlet-A 9.0255 137.37 0.0034 0.000 51 58 -0.14047 52 58 -0.21959 52 59 0.21327 53 58 -0.21149 53 59 0.54356 54 59 0.10431 19 Singlet-A 9.0749 136.62 0.0066 0.000 51 58 0.16925 51 59 0.41538 52 59 0.44296 53 59 -0.13182 55 60 0.21269 20 Singlet-A 9.0807 136.54 0.0061 0.000 51 59 -0.14963 52 59 -0.14584 53 59 0.13659 55 60 0.63186 PT4846S Fri May 5 11:18:47 2023 -24.66036 -24.65853 -24.65654 -19.16494 -19.14433 -19.13410 -19.13393 -19.12946 -19.12914 -19.12261 -19.12139 -6.87738 -1.21551 -1.17192 -1.17096 -1.06543 -1.03594 -1.02871 -1.02374 -1.01489 -1.01335 -1.00946 -1.00027 -0.59995 -0.58125 -0.55795 -0.55065 -0.54583 -0.53790 -0.53418 -0.53301 -0.52965 -0.52508 -0.51315 -0.50499 -0.44271 -0.43926 -0.43498 -0.43361 -0.41984 -0.41475 -0.41202 -0.40644 -0.40402 -0.39878 -0.38885 -0.38261 -0.38200 -0.37490 -0.34142 -0.33541 -0.33361 -0.33139 -0.32776 -0.32270 -0.31772 -0.00503 0.01859 0.02362 0.03492 0.06175 0.06461 0.08539 0.08773 0.09233 0.10704 0.11802 0.12546 0.13248 0.13533 0.13798 0.14761 0.14916 0.15849 0.16301 0.16448 0.17178 0.17661 0.18368 0.18922 0.19992 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5.62243 5.62722 5.65302 5.66610 5.68041 5.68658 5.72543 5.78472 6.31392 6.32086 6.38841 6.41521 6.43505 6.44995 6.50954 6.63509 6.67483 14.55221 49.87118 49.89256 49.90018 49.91193 49.91860 49.92993 49.95917 49.98766 66.82332 66.84437 66.84580 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 1.024273 -0.422531 -0.437081 -0.438927 -0.928284 0.606906 0.572022 0.345545 0.322729 -0.788834 0.378373 -0.799037 0.405575 0.412104 0.381665 -0.620236 0.308478 -0.664324 0.336264 -0.696534 0.319316 0.372667 -0.657036 0.297475 0.369494 -0.760804 0.370201 0.390539 0.00000 -3.8450 8.6346 -1.6268 9.5910 -85.4593 -64.9992 -85.5442 14.7722 -0.8214 -8.3485 -6.7917 13.6684 -6.8766 14.7722 -0.8214 -8.3485 -112.7809 91.9816 -25.5188 17.7482 20.9767 33.6662 -21.4637 5.0963 -22.2342 21.5298 -2087.5460 -877.3621 -581.0232 296.8480 -114.3080 111.3632 -62.2204 22.5146 -34.6716 -510.7316 -527.6920 -239.0425 8.0584 33.6682 -0.3613 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-173 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/ CONF55 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5588389 RMSD=1.202e-09 PG=C01 [X(B1F3H16O8)] 0 -0.8248494478 -0.6195020269 -0.9264768436 0 -1.9504411687 -0.2182569567 -1.6655427786 0 -0.501150979 -1.9526369945 -1.1986595957 0 0.274633305 0.2150462164 -1.2721087929 0 -1.1442260166 -0.4920202658 0.5197169492 0 -0.4034545652 -0.8281314023 1.1708478809 0 -1.4305426443 0.4563725356 0.8091068771 0 1.1663891642 3.3221370671 0.0790263969 0 -4.2240116947 2.0644620272 -0.9569231131 0 -1.7789798277 1.8876864633 1.1876865244 0 -0.9178162907 2.3155451191 1.0033316884 0 0.6560897628 -1.3113786292 2.0943075581 0 1.3142417995 -0.5813572824 2.1257291266 0 -2.3641194128 2.1558405407 0.4444637529 0 1.0974845523 -2.0167923753 1.5699381235 0 0.8305786403 2.4814691234 0.4159090491 0 0.7309454835 1.9054825285 -0.3594191091 0 -3.2883005124 2.2512234599 -1.106271203 0 -2.9211008069 1.4205530204 -1.4495286506 0 1.8413144715 -3.0277793166 0.2380999515 0 1.0478066523 -3.0121724279 -0.3162371682 0 2.3573153156 -2.2546426269 -0.0807452772 0 3.0013397181 -0.6147223879 -0.5618342315 0 2.1922593442 -0.3222870938 -1.0075567832 0 2.9664439289 -0.1485636309 0.297482133 0 2.4532966736 0.757739671 1.8329117546 0 3.0315890876 1.1531141342 2.4965361777 0 1.9421433723 1.492824412 1.4298388249 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:-.8248,-.6195,-.9265;-1.9504,-.2183,-1.6655;-.5012,-1.9526,-1.1987;.2746,.215,-1.2721;-1.1442,-.492,.5197;-.4035,-.8281,1.1708;-1.4305,.4564,.8091;1.1664,3.3221,.079;-4.224,2.0645,-.9569;-1.779,1.8877,1.1877;-.9178,2.3155,1.0033;.6561,-1.3114,2.0943;1.3142,-.5814,2.1257;-2.3641,2.1558,.4445;1.0975,-2.0168,1.5699;.8306,2.4815,.4159;.7309,1.9055,-.3594;-3.2883,2.2512,-1.1063;-2.9211,1.4206,-1.4495;1.8413,-3.0278,.2381;1.0478,-3.0122,-.3162;2.3573,-2.2546,-.0807;3.0013,-.6147,-.5618;2.1923,-.3223,-1.0076;2.9664,-.1486,.2975;2.4533,.7577,1.8329;3.0316,1.1531,2.4965;1.9421,1.4928,1.4298; 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/ CONF55 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 56 955.9694762921 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) -0.0314091450 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.405053 0.000000 1.398611 2.307920 0.000000 1.422953 2.300760 2.303494 0.000000 1.486516 2.345270 2.345158 2.392435 0.000000 2.149388 3.287891 2.624619 2.741543 1.041962 0.000000 2.129935 2.617119 3.270814 2.701356 1.032072 1.683959 0.000000 4.529082 5.029169 5.677712 3.503542 4.481177 4.569596 3.935693 0.000000 4.331154 3.298798 5.482263 4.874165 4.266280 5.243202 3.675362 5.631284 0.000000 3.415559 3.550396 4.698466 3.614643 2.551882 3.044342 1.520983 3.458609 3.257112 0.000000 3.513873 3.822219 4.820763 3.318382 2.857896 3.189880 1.938333 2.492284 3.851827 0.979108 0.000000 3.434678 4.703764 3.548810 3.715944 2.528205 1.486250 3.021708 5.078507 6.672458 4.121352 4.101461 0.000000 3.727349 5.016347 4.028352 3.641476 2.937911 1.980701 3.216243 4.410002 6.868432 4.067446 3.825428 0.983404 0.000000 3.457073 3.203060 4.801051 3.698151 2.916328 3.643615 1.972998 3.736079 2.330544 0.983196 1.558728 4.885208 4.883569 0.000000 3.446720 4.795093 3.197637 3.706133 2.907432 1.955762 3.617503 5.543621 7.166588 4.864681 4.811614 0.983566 1.554465 5.537171 0.000000 3.762773 4.399436 4.903227 2.880131 3.571032 3.611956 3.060766 0.965910 5.254279 2.785321 1.851886 4.151284 3.540949 3.211377 4.651600 0.000000 3.019536 3.661429 4.136118 1.974537 3.168149 3.331850 2.852613 1.545560 4.993384 2.948487 2.177994 4.046551 3.563786 3.207543 4.386458 0.970990 0.000000 3.787081 2.863736 5.044718 4.107069 3.842692 4.794792 3.215809 4.732446 0.965785 2.769919 3.173918 6.204358 6.297042 1.807758 6.679309 4.397182 4.102641 0.000000 2.971477 1.916909 4.159027 3.420152 3.270038 4.273347 2.872776 4.760260 1.534554 2.911625 3.291000 5.728745 5.893067 2.106676 6.089462 4.322094 3.841997 0.970914 0.000000 3.776833 5.088682 2.950822 3.905271 3.927192 3.278332 4.813565 6.387665 8.009194 6.178191 6.062136 2.792185 3.134634 6.678187 1.830074 5.604018 5.091858 7.482523 6.731742 0.000000 3.099049 4.314635 2.073778 3.453466 3.443108 3.014567 4.409016 6.347738 7.346752 5.853300 5.830052 2.976049 3.455872 6.239252 2.133285 5.546469 4.928042 6.865079 6.056866 0.968085 0.000000 3.676292 5.021475 3.084116 3.443294 3.965877 3.350115 4.742289 5.704762 7.920620 5.989720 5.726109 2.918008 2.959124 6.482295 2.090096 5.000834 4.475419 7.295719 6.575888 0.982680 1.531052 0.000000 3.843528 5.088761 3.803026 2.937334 4.286085 3.826272 4.761124 4.390513 7.716206 5.672242 5.137703 3.611179 3.173391 6.121830 3.183539 3.905712 3.398102 6.933227 6.325002 2.794351 3.102318 1.826349 0.000000 3.032797 4.195919 3.154207 2.008981 3.673351 3.426231 4.126896 3.938896 6.845997 5.047159 4.546911 3.599956 3.264278 5.386099 3.273127 3.426584 2.741984 6.055513 5.420266 2.999085 3.003860 2.149470 0.968916 0.000000 4.011703 5.294722 4.185372 3.137144 4.130975 3.546942 4.467796 3.915825 7.627166 5.240021 4.653765 3.149358 2.501913 5.809199 2.932990 3.390135 3.106136 6.844803 6.338561 3.091816 3.501153 2.224784 0.978236 1.527307 0.000000 4.500807 5.708298 5.026463 3.831741 4.028467 3.333818 4.027804 3.362793 7.353717 4.427783 3.805176 2.753095 1.782237 5.204803 3.099260 2.759049 3.014983 6.620818 6.332289 4.153083 4.561412 3.570118 2.814038 3.050059 1.855330 0.000000 5.452642 6.635072 5.981673 4.762716 4.904255 4.181185 4.821150 3.745395 8.087069 5.039271 4.379350 3.446521 2.468840 5.859192 3.827225 3.307262 3.743728 7.357110 7.146850 4.898689 5.403397 4.325486 3.532675 3.893578 2.556257 0.964956 0.000000 4.203617 5.259411 4.974927 3.422547 3.780689 3.309946 3.582534 2.402681 6.636631 3.749842 3.006351 3.155789 2.276127 4.467041 3.612546 1.800291 2.199712 5.862130 5.652179 4.676138 4.913615 4.061741 3.087137 3.049276 2.241780 0.981883 1.562094 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:-.5899,-1.2776,-.1983;-1.8959,-1.7293,-.4523;.3004,-2.3529,-.1151;-.1889,-.4111,-1.2534;-.5884,-.5555,1.101;.3458,-.2314,1.4295;-1.2462,.2385,1.1461;-.7389,3.0338,-1.5776;-4.7864,-.3656,.3648;-2.1831,1.4366,1.1289;-1.7332,1.9811,.4509;1.6816,.2261,1.8936;1.8578,1.0472,1.3819;-2.9748,1.0667,.6783;2.2889,-.4414,1.5025;-.5074,2.4249,-.8645;-.4713,1.5431,-1.2695;-4.1429,.0327,-.2352;-3.4911,-.6676,-.4006;3.1185,-1.6534,.4107;2.3275,-2.1993,.2946;3.0748,-1.0255,-.344;2.6544,.2478,-1.584;1.7332,-.0304,-1.6968;2.5828,1.0386,-1.0126;2.0444,2.3519,.1822;2.4712,3.2019,.3446;1.1518,2.5482,-.1767; 0.7269299 0.4551066 0.3618482 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 612 RedAO= T EigKep= 3.75D-05 NBF= 612 NBsUse= 612 1.00D-06 EigRej= -1.00D+00 NBFU= 612 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 678 674 677 678 678 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.564952656515 -936.602647672222 -0.037695015708 -936.602819648819 -0.000171976596 -936.602974152807 -0.000154503988 -936.602984263101 -0.000010110294 -936.602985154967 -0.000000891866 -936.602985189350 -0.000000034383 -936.602985200533 -0.000000011182 -936.602985200581 -0.000000000048 -936.602985200664 -0.000000000084 -936.602985201 10 9.333888054768e+02 -4.131144344998e+03 1.305204063700e+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. PT2478.500S Fri May 5 11:23:58 2023 -24.65825 -24.65654 -24.65444 -19.16254 -19.14396 -19.13386 -19.13364 -19.12913 -19.12865 -19.12240 -19.12105 -6.86685 -1.21158 -1.16869 -1.16780 -1.06295 -1.03493 -1.02755 -1.02246 -1.01376 -1.01208 -1.00809 -0.99892 -0.59638 -0.57880 -0.55639 -0.54850 -0.54452 -0.53622 -0.53282 -0.53132 -0.52813 -0.52347 -0.51052 -0.50229 -0.44197 -0.43878 -0.43382 -0.43244 -0.41926 -0.41452 -0.41167 -0.40585 -0.40348 -0.39871 -0.38848 -0.38211 -0.38153 -0.37430 -0.34145 -0.33531 -0.33360 -0.33156 -0.32786 -0.32281 -0.31786 -0.00561 0.01789 0.02288 0.03395 0.05994 0.06316 0.08338 0.08580 0.09043 0.10573 0.11578 0.12367 0.13033 0.13287 0.13671 0.14411 0.14763 0.15633 0.16044 0.16146 0.16984 0.17347 0.17922 0.18579 0.19650 0.19723 0.20310 0.20558 0.21028 0.22055 0.22443 0.22934 0.23522 0.24406 0.24709 0.24931 0.25057 0.25355 0.25606 0.26048 0.26694 0.26818 0.27483 0.27702 0.27849 0.28189 0.29273 0.29603 0.30394 0.31170 0.32085 0.32888 0.34267 0.35516 0.36512 0.37511 0.38134 0.39210 0.40298 0.40737 0.41824 0.42428 0.43487 0.45373 0.45748 0.47114 0.47967 0.48436 0.49605 0.50381 0.50639 0.51808 0.51996 0.52910 0.53854 0.54161 0.54717 0.54887 0.55341 0.56070 0.56851 0.57901 0.58666 0.58903 0.60096 0.62466 0.62896 0.63378 0.65000 0.65889 0.66588 0.67031 0.68751 0.69326 0.70033 0.70388 0.71598 0.73098 0.73509 0.73981 0.75962 0.76599 0.76932 0.78620 0.79272 0.80891 0.81948 0.82876 0.84034 0.84616 0.85333 0.86886 0.87711 0.88444 0.89184 0.89541 0.90364 0.91128 0.92154 0.92871 0.93366 0.94545 0.95269 0.95867 0.96003 0.97288 0.97457 0.98613 0.99557 1.00210 1.00593 1.01100 1.02414 1.03494 1.03778 1.04557 1.05674 1.06022 1.06895 1.07524 1.08168 1.08815 1.09723 1.10542 1.11140 1.12043 1.12658 1.13260 1.15066 1.15910 1.16578 1.16816 1.17943 1.18870 1.19465 1.20141 1.20997 1.22009 1.23174 1.24310 1.24470 1.25865 1.27461 1.28034 1.29014 1.29759 1.30022 1.31240 1.31570 1.32018 1.32587 1.33407 1.34581 1.35577 1.36542 1.36953 1.37907 1.39270 1.39783 1.40545 1.42147 1.42997 1.43991 1.44427 1.46011 1.47105 1.47732 1.48319 1.49388 1.49796 1.50967 1.51770 1.53538 1.54574 1.55807 1.57103 1.58200 1.58386 1.59870 1.61207 1.62005 1.63861 1.64087 1.64996 1.66362 1.68092 1.68754 1.71071 1.72611 1.74096 1.75413 1.77289 1.79133 1.80477 1.81010 1.82893 1.83810 1.84986 1.89130 1.89160 1.90633 1.95061 1.97524 1.98314 2.02515 2.04042 2.05802 2.07255 2.09002 2.10374 2.12991 2.14095 2.17361 2.18875 2.20047 2.21500 2.21646 2.24118 2.26768 2.30201 2.31339 2.32185 2.33907 2.38680 2.43560 2.55026 2.55591 2.63447 2.63963 2.69997 2.71942 2.73959 2.74724 2.76590 2.77524 2.78286 2.78521 2.79927 2.81229 2.83320 2.84135 2.86366 2.87347 2.90566 2.93372 2.99108 3.05445 3.08927 3.12058 3.14353 3.15953 3.17712 3.19238 3.21285 3.22001 3.23059 3.25305 3.25849 3.27587 3.28608 3.29905 3.32070 3.34020 3.37305 3.38451 3.40292 3.40920 3.41286 3.42294 3.43753 3.44428 3.45712 3.46204 3.46782 3.48756 3.49341 3.49659 3.50290 3.50787 3.52259 3.52817 3.54542 3.54623 3.56230 3.57007 3.59569 3.60312 3.63712 3.70045 3.71823 3.73754 3.77516 3.85671 3.87164 3.87640 3.88825 3.95070 3.96954 4.03550 4.03850 4.07334 4.09307 4.09998 4.10754 4.12701 4.13819 4.14423 4.16916 4.17682 4.18472 4.19452 4.23459 4.24564 4.27246 4.28253 4.29550 4.33474 4.33766 4.34894 4.36981 4.39490 4.43608 4.45461 4.60715 4.62755 4.63759 4.65831 4.66258 4.68094 4.69317 4.69888 4.71413 4.71869 4.72982 4.74095 4.74469 4.76754 4.77412 4.79491 4.80139 4.81102 4.83506 4.85083 4.87230 4.87931 4.89171 4.90269 4.91510 4.93643 4.94249 4.97270 5.00724 5.00902 5.01902 5.03016 5.03824 5.05901 5.07852 5.10292 5.11116 5.13842 5.14649 5.15306 5.18126 5.19943 5.20504 5.21753 5.22688 5.23417 5.23932 5.26314 5.27372 5.27536 5.29573 5.29684 5.30234 5.31213 5.32022 5.32351 5.34087 5.34555 5.36214 5.37010 5.38258 5.39137 5.40332 5.41536 5.43513 5.43574 5.45340 5.47334 5.47750 5.48565 5.51454 5.53681 5.53940 5.55514 5.57679 5.58176 5.59809 5.60536 5.61424 5.62545 5.63777 5.64483 5.67080 5.68094 5.69286 5.70047 5.72657 5.75036 5.75165 5.75920 5.78890 5.80088 5.81962 5.82440 5.83772 5.87442 5.89550 5.92464 5.94737 6.10014 6.43228 6.47164 6.51168 6.53636 6.56270 6.60366 6.63781 6.63805 6.64388 6.65746 6.67583 6.71221 6.73393 6.74722 6.75561 6.76078 6.85602 6.89578 6.90916 6.93844 6.95425 6.95966 6.97240 6.98534 7.00084 7.00778 7.02598 7.03472 7.03698 7.05664 7.07601 7.08615 7.09314 7.12552 7.14152 7.15797 7.16998 7.21733 7.36064 7.36443 7.38867 7.45155 7.45639 7.65098 8.05102 8.05873 14.35515 14.36620 14.36941 14.37625 14.37716 14.37961 14.38356 14.39444 14.41490 14.42124 14.43148 14.44109 14.44381 14.44787 14.45150 14.45482 14.45917 14.46932 14.47656 14.48417 14.48854 14.50721 14.52162 14.59664 14.67268 14.67684 14.68176 14.69329 14.70438 14.71066 14.71589 14.77713 14.92928 15.05478 15.05658 15.06943 15.07047 15.08032 15.09216 15.09793 16.00737 19.33308 19.34367 19.36237 19.36997 19.38028 19.40159 19.40694 19.43181 19.46464 19.48636 19.51708 19.56815 19.59498 19.62142 19.64574 50.00428 50.01136 50.04069 50.05318 50.05408 50.06246 50.08881 50.12763 66.98307 67.07104 67.07850 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 1.376394 -0.526930 -0.489610 -0.487859 -1.198011 0.737826 0.664071 0.304723 0.292947 -0.888689 0.411611 -0.861330 0.413676 0.450465 0.400593 -0.633486 0.343384 -0.720139 0.413950 -0.770286 0.340627 0.415065 -0.700390 0.307253 0.378515 -0.724719 0.325119 0.425230 -0.00000 -3.6716 8.5953 -1.4537 9.4590 -83.9170 -64.6306 -84.4737 14.0591 -0.7142 -8.1282 -6.2432 13.0431 -6.7999 14.0591 -0.7142 -8.1282 -108.1716 91.0222 -24.0928 17.5773 21.5165 32.9071 -20.6431 5.0299 -21.3113 20.8863 -2056.4617 -875.0570 -573.4043 282.4812 -111.4389 108.9498 -61.2932 21.5070 -32.9341 -507.2551 -519.8828 -238.2617 6.2015 34.2724 -1.6254 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-173 LAMSABHI 05-May-2023 0 Single Point 8h2O-BF3/ CONF55water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.6029852 RMSD=2.352e-09 Dipole=0.2393221,3.6009422,0.9084719 Quadrupole=5.3150492,-1.2057305,-4.1093187,11.6628246,7.1939981,2.3576369 PG=C01 [X(B1F3H16O8)] 0 -0.8248494478 -0.6195020269 -0.9264768436 0 -1.9504411687 -0.2182569567 -1.6655427786 0 -0.501150979 -1.9526369945 -1.1986595957 0 0.274633305 0.2150462164 -1.2721087929 0 -1.1442260166 -0.4920202658 0.5197169492 0 -0.4034545652 -0.8281314023 1.1708478809 0 -1.4305426443 0.4563725356 0.8091068771 0 1.1663891642 3.3221370671 0.0790263969 0 -4.2240116947 2.0644620272 -0.9569231131 0 -1.7789798277 1.8876864633 1.1876865244 0 -0.9178162907 2.3155451191 1.0033316884 0 0.6560897628 -1.3113786292 2.0943075581 0 1.3142417995 -0.5813572824 2.1257291266 0 -2.3641194128 2.1558405407 0.4444637529 0 1.0974845523 -2.0167923753 1.5699381235 0 0.8305786403 2.4814691234 0.4159090491 0 0.7309454835 1.9054825285 -0.3594191091 0 -3.2883005124 2.2512234599 -1.106271203 0 -2.9211008069 1.4205530204 -1.4495286506 0 1.8413144715 -3.0277793166 0.2380999515 0 1.0478066523 -3.0121724279 -0.3162371682 0 2.3573153156 -2.2546426269 -0.0807452772 0 3.0013397181 -0.6147223879 -0.5618342315 0 2.1922593442 -0.3222870938 -1.0075567832 0 2.9664439289 -0.1485636309 0.297482133 0 2.4532966736 0.757739671 1.8329117546 0 3.0315890876 1.1531141342 2.4965361777 0 1.9421433723 1.492824412 1.4298388249