Gaussian 16 GINC-CIBELES2-219 LAMSABHI Optimization 8h2O-BF3/ CONF93 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:.9588,-1.1285,.8129;2.3012,-.8806,.5325;.2638,-1.4194,-.3619;.8349,-2.2047,1.6916;.3919,.0806,1.4832;.7117,.9963,1.1394;-.6796,.0849,1.5457;1.5774,1.382,-2.2399;-1.3965,-2.8679,1.9689;-2.0599,.0296,1.5843;-2.3412,.1603,.6396;1.1431,2.3678,.7006;.4122,2.9647,.8958;-2.2486,-.9151,1.79;1.2052,2.3584,-.2856;1.1757,2.2446,-1.9754;1.6992,2.9275,-2.407;-2.315,-2.6367,2.1466;-2.3851,-2.6842,3.1059;-1.5527,2.5842,-1.9542;-.5853,2.4491,-2.0062;-1.8421,2.6311,-2.8708;2.2764,-.135,-2.5703;1.5273,-.7305,-2.6799;2.6383,-.3829,-1.7122;-2.6867,.3317,-.9883;-2.2677,1.1567,-1.3301;-2.1778,-.3809,-1.3874; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084130/Gau-25278.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084130/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CONF93 #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/ CONF93 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 5 5 6 7 8 8 9 10 10 11 12 12 14 15 16 16 18 20 20 20 23 23 26 26 2 3 4 5 6 7 12 10 16 23 18 11 14 26 13 15 18 16 17 21 19 21 22 27 24 25 27 28 1.3936 1.3956 1.3949 1.4942 1.029 1.0734 1.5032 1.3819 0.9876 1.7026 0.9637 0.9943 0.9851 1.673 0.9636 0.9882 1.7594 1.6939 0.9627 1.7731 0.963 0.9782 0.9623 1.7142 0.9632 0.9638 0.9864 0.9623 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 8 15 15 17 9 9 14 21 21 22 8 8 24 11 11 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 16 16 16 18 18 18 20 20 20 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 15 17 21 17 21 21 14 19 19 22 27 27 24 25 25 27 28 28 110.3312 110.4619 108.1632 108.9797 110.9372 107.9389 116.8898 114.0871 109.0326 104.5282 103.6246 105.6775 106.7606 107.4928 104.8202 108.5853 106.1664 120.0025 112.9633 91.5405 116.7712 99.294 103.9604 104.6505 104.6823 108.474 105.1861 104.6912 102.1546 103.5483 109.5795 102.618 104.538 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 5 5 16 10 10 12 16 20 5 5 16 10 10 12 16 20 6 7 8 11 14 15 21 27 6 7 8 11 14 15 21 27 12 10 23 26 18 16 20 26 12 10 23 26 18 16 20 26 23 9 1 1 1 1 3 1 23 9 1 1 1 1 3 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 183.0422 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.7275 175.9778 175.1334 171.3506 176.4139 179.5568 180.7195 179.6058 182.1282 181.7356 180.019 177.8761 175.4501 175.5581 180.898 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 11 11 7 7 14 14 6 6 6 13 13 13 8 8 15 15 17 17 15 15 17 17 21 21 21 21 22 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 20 20 20 20 5 5 5 5 5 5 10 10 10 10 12 12 12 12 18 18 18 18 26 26 26 26 16 16 16 16 16 16 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 9 19 9 19 27 28 27 28 8 17 21 8 17 21 22 27 22 27 22 27 24 25 24 25 24 25 11 28 11 28 38.2115 167.0565 -82.9225 45.9226 157.7445 -73.4104 -70.1873 39.7705 61.9386 171.8964 152.5697 40.5217 20.6464 -91.4015 -12.2709 94.0009 95.6965 -158.0317 -54.6877 55.1363 -162.5479 -52.7239 -42.1622 -160.6131 79.6004 -153.985 87.5641 -32.2223 -72.7677 40.2968 175.3805 -71.555 59.3477 172.4122 96.1185 -11.081 -142.7323 110.0682 -5.3253 -112.5248 71.8229 -37.7314 -176.7442 73.7015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 560 372 924.4859150105 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= 1.75D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 47 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00020 0.00139 0.00200 0.00248 0.00360 0.00429 0.00456 0.00524 0.00692 0.00840 0.01041 0.01259 0.01330 0.01482 0.01648 0.01852 0.02077 0.02154 0.02408 0.02558 0.02890 0.03277 0.03574 0.03621 0.04038 0.04362 0.04542 0.04766 0.05793 0.05964 0.06067 0.06453 0.06713 0.07009 0.07173 0.07590 0.07717 0.07987 0.08359 0.08855 0.09217 0.09667 0.10063 0.10696 0.11080 0.11805 0.12938 0.13468 0.14858 0.15693 0.15851 0.16332 0.17784 0.22864 0.25089 0.27735 0.30022 0.34017 0.40155 0.41744 0.44738 0.45028 0.47198 0.48863 0.49545 0.49984 0.51319 0.51910 0.54242 0.54614 0.54792 0.54868 0.54941 0.55025 0.55134 0.57245 0.67355 1.16642 -6.44927539e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2.65736 2.66778 2.65702 2.80936 1.94386 1.96708 2.86772 2.81328 1.86607 3.29948 1.83455 1.86259 1.85836 3.38911 1.82569 1.86723 3.42116 3.27367 1.82456 3.39181 1.82479 1.85360 1.82396 3.37406 1.82529 1.83539 1.85851 1.83207 1.90751 1.93326 1.88717 1.90659 1.94122 1.88822 2.02305 1.99768 1.89994 1.73513 1.75331 1.83648 1.90911 1.90457 1.84423 1.83098 1.85429 2.13879 2.00133 1.57148 2.04225 1.67700 1.83076 1.94115 1.83457 1.85853 1.90733 1.91316 1.79564 1.82777 1.94350 1.59871 1.81714 3.17682 3.11128 3.04139 2.85398 2.87097 3.04710 3.10372 3.09690 3.16369 3.19777 3.20767 3.15539 3.09718 3.14370 3.03868 3.16300 0.76471 2.99889 -1.32977 0.90441 2.85941 -1.18960 -1.08255 0.78734 1.19471 3.06460 2.65083 0.63560 0.35339 -1.66184 -0.15308 1.70482 1.59037 -2.83491 -1.21103 0.59689 -2.96703 -1.15911 -0.82047 -2.84404 1.33620 -2.86262 1.39699 -0.70595 -1.40705 0.63647 3.01815 -1.22151 0.97684 3.02036 2.19484 0.26843 -1.98139 2.37538 0.50106 -1.42535 1.54491 -0.14241 -2.77106 1.82480 -0.00003 0.00001 0.00001 -0.00000 0.00002 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00001 0.00002 -0.00002 0.00002 -0.00001 -0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00003 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00002 0.00001 0.00003 0.00001 0.00001 0.00003 0.00003 0.00000 -0.00008 -0.00001 0.00001 0.00000 -0.00018 -0.00000 -0.00001 -0.00014 0.00004 -0.00001 0.00010 -0.00000 -0.00001 -0.00001 -0.00017 0.00000 -0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00006 -0.00003 -0.00003 -0.00002 -0.00012 0.00006 0.00002 0.00006 -0.00002 0.00007 -0.00002 -0.00011 0.00018 -0.00041 0.00025 0.00020 -0.00001 -0.00001 0.00002 0.00010 0.00012 0.00003 0.00008 -0.00002 -0.00044 -0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00013 0.00004 0.00001 -0.00007 -0.00002 0.00002 -0.00011 0.00003 0.00009 -0.00022 0.00003 -0.00015 -0.00014 -0.00015 -0.00028 -0.00017 -0.00029 -0.00016 -0.00029 0.00013 0.00018 0.00006 0.00010 0.00017 0.00014 0.00027 0.00024 -0.00024 -0.00017 -0.00028 -0.00021 -0.00006 -0.00007 0.00005 0.00004 0.00026 0.00015 0.00004 0.00021 0.00010 -0.00001 -0.00116 -0.00091 -0.00092 -0.00067 -0.00092 -0.00068 -0.00052 -0.00055 -0.00029 -0.00032 -0.00004 -0.00007 0.00073 0.00088 0.00088 0.00103 -0.00006 0.00002 0.00002 -0.00000 0.00008 -0.00001 -0.00017 0.00006 -0.00000 -0.00005 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00005 -0.00010 -0.00000 -0.00004 -0.00000 0.00000 -0.00000 -0.00035 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00003 -0.00001 -0.00002 0.00000 -0.00001 -0.00008 0.00003 0.00003 -0.00014 -0.00010 -0.00002 -0.00007 0.00010 0.00001 -0.00011 -0.00004 -0.00029 0.00013 0.00026 0.00012 0.00009 0.00001 0.00008 0.00001 0.00013 0.00003 0.00026 0.00016 -0.00001 -0.00007 0.00012 -0.00002 0.00012 -0.00003 -0.00013 0.00009 0.00018 -0.00004 -0.00003 -0.00008 -0.00005 -0.00002 -0.00002 -0.00009 0.00021 0.00010 -0.00018 0.00004 -0.00006 -0.00005 -0.00006 -0.00005 -0.00003 -0.00002 0.00011 0.00003 0.00007 -0.00001 0.00028 0.00027 0.00026 0.00025 0.00005 0.00015 -0.00009 0.00001 -0.00027 -0.00024 -0.00015 -0.00012 -0.00008 0.00001 -0.00032 -0.00007 0.00001 -0.00032 0.00005 0.00021 0.00010 0.00026 -0.00019 -0.00004 0.00018 0.00005 0.00026 0.00012 0.00007 -0.00006 0.00005 -0.00004 0.00013 0.00004 -0.00009 -0.00000 0.00002 0.00002 0.00010 -0.00001 -0.00014 0.00009 -0.00000 -0.00013 -0.00002 0.00002 -0.00001 -0.00019 -0.00000 0.00001 -0.00009 -0.00006 -0.00001 0.00005 -0.00000 -0.00000 -0.00001 -0.00052 0.00000 -0.00001 0.00003 -0.00000 0.00003 0.00003 -0.00002 -0.00001 -0.00001 -0.00003 -0.00013 0.00001 0.00000 -0.00015 -0.00022 0.00004 -0.00006 0.00016 -0.00001 -0.00004 -0.00006 -0.00041 0.00031 -0.00015 0.00037 0.00030 -0.00000 0.00007 0.00003 0.00024 0.00015 0.00030 0.00024 -0.00003 -0.00050 0.00010 -0.00003 0.00012 -0.00004 -0.00011 0.00022 0.00022 -0.00003 -0.00011 -0.00010 -0.00003 -0.00013 0.00001 -0.00000 -0.00000 0.00013 -0.00033 -0.00010 -0.00021 -0.00032 -0.00023 -0.00034 -0.00019 -0.00031 0.00024 0.00021 0.00012 0.00009 0.00045 0.00041 0.00054 0.00050 -0.00019 -0.00002 -0.00037 -0.00020 -0.00034 -0.00032 -0.00011 -0.00009 0.00019 0.00016 -0.00028 0.00014 0.00011 -0.00033 -0.00110 -0.00070 -0.00082 -0.00041 -0.00112 -0.00072 -0.00034 -0.00050 -0.00003 -0.00020 0.00003 -0.00013 0.00077 0.00084 0.00101 0.00108 2.65727 2.66778 2.65705 2.80938 1.94396 1.96708 2.86758 2.81337 1.86607 3.29935 1.83453 1.86261 1.85835 3.38892 1.82568 1.86724 3.42107 3.27362 1.82456 3.39186 1.82479 1.85359 1.82395 3.37355 1.82529 1.83538 1.85853 1.83207 1.90754 1.93329 1.88715 1.90658 1.94121 1.88819 2.02292 1.99769 1.89994 1.73498 1.75309 1.83652 1.90905 1.90473 1.84422 1.83094 1.85423 2.13839 2.00164 1.57133 2.04261 1.67730 1.83076 1.94122 1.83460 1.85876 1.90748 1.91345 1.79588 1.82773 1.94300 1.59881 1.81711 3.17694 3.11124 3.04128 2.85420 2.87119 3.04706 3.10362 3.09680 3.16366 3.19764 3.20768 3.15539 3.09717 3.14382 3.03835 3.16290 0.76450 2.99856 -1.33000 0.90406 2.85922 -1.18991 -1.08231 0.78755 1.19483 3.06470 2.65127 0.63600 0.35392 -1.66135 -0.15327 1.70480 1.59000 -2.83512 -1.21137 0.59657 -2.96713 -1.15920 -0.82029 -2.84388 1.33591 -2.86249 1.39711 -0.70628 -1.40815 0.63577 3.01734 -1.22193 0.97573 3.01965 2.19450 0.26793 -1.98142 2.37519 0.50109 -1.42548 1.54569 -0.14157 -2.77005 1.82587 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000010 0.001736 0.000444 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.224734e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 5 5 6 7 8 8 9 10 10 11 12 12 14 15 16 16 18 20 20 20 23 23 26 26 2 3 4 5 6 7 12 10 16 23 18 11 14 26 13 15 18 16 17 21 19 21 22 27 24 25 27 28 1.4062 1.4117 1.406 1.4866 1.0286 1.0409 1.5175 1.4887 0.9875 1.746 0.9708 0.9856 0.9834 1.7934 0.9661 0.9881 1.8104 1.7324 0.9655 1.7949 0.9656 0.9809 0.9652 1.7855 0.9659 0.9712 0.9835 0.9695 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 8 15 15 17 9 9 14 21 21 22 8 8 24 11 11 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 16 16 16 18 18 18 20 20 20 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 15 17 21 17 21 21 14 19 19 22 27 27 24 25 25 27 28 28 109.2925 110.7675 108.127 109.2394 111.2235 108.1868 115.9123 114.4589 108.8586 99.4156 100.4573 105.2225 109.3839 109.1239 105.6664 104.9076 106.2432 122.5438 114.6675 90.0391 117.0121 96.085 104.8949 111.2197 105.1133 106.4856 109.282 109.6159 102.8829 104.7233 111.3545 91.5993 104.1145 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 5 5 16 10 10 12 16 20 5 5 16 10 10 12 16 6 7 8 11 14 15 21 27 6 7 8 11 14 15 21 12 10 23 26 18 16 20 26 12 10 23 26 18 16 20 23 9 1 1 1 1 3 1 23 9 1 1 1 1 3 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 182.0182 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.2634 174.2588 163.5211 164.4947 174.5857 177.8302 177.4393 181.266 183.2186 183.7858 180.7907 177.4552 180.1205 174.1037 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 11 11 7 7 14 14 6 6 6 13 13 13 8 8 15 15 17 17 15 15 17 17 21 21 21 21 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 20 20 20 5 5 5 5 5 5 10 10 10 10 12 12 12 12 18 18 18 18 26 26 26 26 16 16 16 16 16 16 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 9 19 9 19 27 28 27 28 8 17 21 8 17 21 22 27 22 27 22 27 24 25 24 25 24 25 11 28 11 43.8147 171.8235 -76.1901 51.8186 163.8322 -68.159 -62.0257 45.1111 68.4519 175.5888 151.8813 36.4171 20.2476 -95.2166 -8.771 97.6792 91.1214 -162.4284 -69.3871 34.1991 -169.9982 -66.4121 -47.0097 -162.9517 76.5584 -164.0162 80.0418 -40.4481 -80.618 36.4671 172.9275 -69.9874 55.969 173.0541 125.7548 15.3797 -113.5253 136.0995 28.7086 -81.6666 88.5169 -8.1597 -158.7703 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0276844069 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:.9588,-1.1285,.8129;2.3012,-.8806,.5325;.2638,-1.4194,-.3619;.8349,-2.2047,1.6916;.3919,.0806,1.4832;.7117,.9963,1.1393;-.6796,.0849,1.5457;1.5774,1.382,-2.2399;-1.3965,-2.8679,1.9689;-2.0599,.0296,1.5843;-2.3412,.1603,.6396;1.1431,2.3678,.7006;.4122,2.9647,.8958;-2.2486,-.915,1.79;1.2052,2.3584,-.2856;1.1757,2.2446,-1.9754;1.6992,2.9275,-2.407;-2.3149,-2.6367,2.1466;-2.3851,-2.6842,3.1059;-1.5527,2.5842,-1.9542;-.5853,2.4491,-2.0062;-1.8421,2.6311,-2.8708;2.2764,-.135,-2.5703;1.5273,-.7305,-2.6799;2.6383,-.3829,-1.7122;-2.6867,.3317,-.9883;-2.2677,1.1567,-1.3301;-2.1778,-.3809,-1.3874; 0.000000 1.393646 0.000000 1.395579 2.289414 0.000000 1.394882 2.290657 2.271470 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-536.0697 35.1385 -92.2315 50.7028 -8.9802 -4.7529 30.0726 -601.4358 -470.1600 -341.5601 -33.1030 -26.0910 65.4103 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:.7333,-1.1376,.6114;2.0972,-.9764,.3091;-.003,-1.2292,-.5896;.5255,-2.3016,1.3722;.2981,.0302,1.4219;.6278,.9495,1.0989;-.7282,.0805,1.5888;1.6527,1.4346,-2.2365;-1.2608,-2.6768,2.032;-2.2077,.0969,1.7529;-2.4738,.1846,.8079;1.1211,2.3229,.6824;.4775,2.9905,.9533;-2.3725,-.8453,1.9811;1.1547,2.3694,-.304;1.1988,2.2879,-2.0339;1.7232,2.9797,-2.4566;-2.1981,-2.6225,2.2791;-2.2177,-2.8221,3.2237;-1.5586,2.5718,-2.0145;-.586,2.4692,-2.0892;-1.871,2.6765,-2.9217;2.4644,-.1034,-2.3918;1.946,-.6878,-2.9599;2.3788,-.4842,-1.5024;-2.4785,.1722,-.9855;-2.1807,1.0356,-1.3504;-1.6835,-.3821,-1.0108; 0.000000 1.406214 0.000000 1.411728 2.298302 0.000000 1.406036 2.314413 2.297401 0.000000 1.486649 2.342734 2.392200 2.343477 0.000000 2.145873 2.547923 2.827621 3.264221 1.028645 0.000000 2.138956 3.276792 2.643213 2.700632 1.040936 1.683409 0.000000 3.946207 3.534264 3.542559 5.315382 4.146210 3.522853 4.704805 0.000000 2.892032 4.139562 3.248131 1.940930 3.182830 4.193770 2.843041 6.603994 0.000000 3.387760 4.665707 3.479441 3.656349 2.528443 3.032313 1.488724 5.710280 2.944157 0.000000 3.474559 4.742412 3.171204 3.936490 2.843227 3.207747 1.915174 5.278105 3.340269 0.985642 0.000000 3.482864 3.460825 3.936850 4.713454 2.545654 1.517535 3.044594 3.097055 5.700144 4.145109 4.184644 0.000000 4.150146 4.332991 4.518552 5.308922 3.002486 2.051700 3.213335 3.738557 6.025245 4.027722 4.074838 0.966111 0.000000 3.406995 4.773958 3.517144 3.300026 2.865506 3.605756 1.927386 6.260071 2.143038 0.983400 1.564471 4.891752 4.887974 0.000000 3.648923 3.529662 3.790998 5.002411 3.030524 2.064397 3.516663 2.203709 6.062649 4.549815 4.378983 0.988097 1.557327 5.291238 0.000000 4.353018 4.117344 3.987568 5.754916 4.225010 3.454206 4.659392 0.987480 6.872404 5.544785 5.097807 2.717640 3.152346 6.220275 1.732353 0.000000 5.229270 4.841503 4.917386 6.632289 5.076714 4.238288 5.547974 1.562279 7.813344 6.440676 6.006997 3.263053 3.630354 7.148352 2.308550 0.965516 0.000000 3.685016 5.003988 3.871577 2.888527 3.742003 4.705084 3.153319 7.188858 0.970802 2.769888 3.181263 6.166290 6.357847 1.810399 6.544665 7.365690 8.317960 0.000000 4.286028 5.524455 4.688630 3.350263 4.208484 5.180407 3.649189 7.931799 1.535201 3.268644 3.865489 6.638990 6.797407 2.339978 7.125245 8.088702 9.025380 0.965637 0.000000 5.090038 5.599457 4.347198 6.290002 4.659979 4.135872 4.458701 3.413911 6.634051 4.554043 3.808136 3.810052 3.623416 5.320157 3.213882 2.772116 3.336491 6.769399 7.547649 0.000000 4.695004 4.982307 4.033229 5.998142 4.365478 3.734483 4.387888 2.470540 6.627275 4.797802 4.144382 3.258436 3.264894 5.544805 2.495365 1.794868 2.393311 6.899722 7.673765 0.980883 0.000000 5.814960 6.287202 4.917662 6.997415 5.529423 5.039041 5.328262 3.798430 7.319154 5.349720 4.525800 4.697647 4.542035 6.057468 4.012711 3.219211 3.636824 7.432064 8.253561 0.965197 1.545128 0.000000 3.617381 2.862132 3.256275 4.770652 4.388014 4.082426 5.106010 1.746011 6.330053 6.248748 5.891191 4.140274 4.970878 6.562618 3.491232 2.729125 3.171632 7.064124 7.800440 4.845987 4.001820 5.177306 0.000000 3.798358 3.285228 3.116134 4.836302 4.736155 4.570766 5.332198 2.261384 6.257755 6.330834 5.872955 4.796965 5.567712 6.564141 4.126264 3.204750 3.708548 6.954445 7.754291 4.878604 4.139494 5.088160 0.965900 0.000000 2.757320 1.898197 2.657297 3.873139 3.625654 3.447889 4.419017 2.179007 5.526897 5.654263 5.415915 3.772887 4.660350 5.902540 3.328262 3.059301 3.652258 6.310328 6.994977 5.010444 4.225717 5.483202 0.971249 1.533994 0.000000 3.818628 4.892061 2.872097 4.550080 3.677628 3.820738 3.114369 4.497239 4.324939 2.752773 1.793442 4.512725 4.521048 3.138100 4.300266 4.370142 5.263113 4.306621 5.172180 2.768202 3.174232 3.223283 5.146408 4.920755 4.928622 0.000000 4.130748 5.010194 3.232709 5.086582 3.852306 3.727454 3.414808 3.954593 5.105734 3.242233 2.338419 4.085510 4.024280 3.830626 3.741498 3.668326 4.499273 5.153181 5.983757 1.785478 2.268047 2.292966 4.894702 4.752851 4.808474 0.983479 0.000000 3.007279 4.048322 1.928524 3.774069 3.164574 3.400882 2.807991 3.991552 3.834504 2.853481 2.062378 4.248482 4.461165 3.105034 4.015647 4.059954 4.999721 4.013513 4.916353 3.122208 3.239898 3.611326 4.380564 4.131025 4.093182 0.969492 1.540187 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:-.8713,-1.2511,.0112;-.0512,-2.3676,.2526;-.426,-.5883,-1.1531;-2.2101,-1.6441,-.1628;-.8001,-.3594,1.1986;.1385,-.208,1.5914;-1.2651,.5634,1.0731;3.0235,-.7361,-.3601;-3.564,-.27,-.3772;-1.9223,1.8712,.801;-1.3485,2.1901,.0658;1.4977,.0145,2.2284;1.5145,.8819,2.6535;-2.7515,1.5676,.3682;2.1853,.0513,1.5197;3.2785,.0531,.1758;4.2068,-.0689,.4114;-4.0451,.5723,-.4153;-4.8003,.4538,.1747;2.4067,2.6214,-.3973;2.7569,1.7174,-.2479;2.9495,2.9875,-1.1064;2.4243,-2.1627,-1.1691;2.2159,-1.9508,-2.0882;1.5614,-2.3048,-.7467;-.187,2.2701,-1.2984;.7301,2.4255,-.9792;-.2325,1.3105,-1.4289; 0.6594320 0.4382010 0.3402707 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.64D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 2.47675142e+00 9.94573990e-01 -4.14457065e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 -0.002791268 0.006247172 0.003540051 0.008884411 0.002698700 -0.003345076 -0.004517411 -0.000161101 -0.008124001 -0.002282212 -0.007672683 0.006821502 -0.000015333 0.000841387 0.000431576 -0.000613740 -0.004360394 0.000596835 0.004222776 -0.000633171 -0.000799652 0.000547356 -0.000473482 -0.000414146 0.005170261 -0.000656517 -0.001752336 -0.003700822 0.001134551 0.000923930 -0.000093836 -0.000076207 0.000777150 0.002246026 0.001165855 0.000610219 -0.001750472 0.002197287 0.001239036 -0.000522232 -0.000187120 0.000193422 -0.000264793 -0.000214073 -0.001502961 -0.001411025 0.000155290 0.000678552 0.001234022 0.002238714 -0.001507597 -0.002438402 0.000782228 -0.001535634 -0.001263571 -0.000693143 0.003687933 -0.001905089 0.001003218 0.002017365 0.003608156 -0.000168295 0.000167769 -0.001479608 0.000785345 -0.002951534 0.001005584 0.001158206 -0.002074700 -0.003006728 -0.002492630 -0.001104347 0.001854089 -0.001149353 0.004791897 -0.002893610 0.000498208 0.000776451 0.000629799 0.001164435 -0.000555461 0.001547670 -0.003132427 -0.001586243 0.008884411 0.002685177 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.555034767919 -936.555037200388 -0.000002432469 -936.555037210597 -0.000000010209 -936.555037226118 -0.000000015521 -936.555037226900 -0.000000000781 -936.555037226926 -0.000000000026 -936.555037227 6 9.335114935976e+02 -4.087913702581e+03 1.283980268285e+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) PT29278.900S Fri May 5 10:52:17 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 0.969445 -0.452577 -0.416379 -0.428851 -0.981192 0.617753 0.589606 0.465705 0.323387 -0.852887 0.447097 -0.750488 0.315921 0.424265 0.455848 -0.809794 0.337592 -0.624058 0.316719 -0.776289 0.451661 0.328154 -0.594444 0.300584 0.313318 -0.712032 0.445631 0.296305 -0.00000 -24.65985 -24.65716 -24.65543 -19.16452 -19.13706 -19.13522 -19.13453 -19.13368 -19.12773 -19.12530 -19.11802 -6.87632 -1.21504 -1.17258 -1.16853 -1.06554 -1.03290 -1.02652 -1.02223 -1.01876 -1.01220 -1.00922 -0.99883 -0.59964 -0.58295 -0.55035 -0.54744 -0.54395 -0.54055 -0.53962 -0.53484 -0.53318 -0.52247 -0.51106 -0.50635 -0.44773 -0.43566 -0.43297 -0.43048 -0.42055 -0.41881 -0.40762 -0.40676 -0.40077 -0.39517 -0.38704 -0.38363 -0.38000 -0.37226 -0.33785 -0.33591 -0.33291 -0.33208 -0.32796 -0.32442 -0.31751 -0.00568 0.01511 0.02521 0.03211 0.05855 0.06254 0.07228 0.09065 0.09196 0.10191 0.11691 0.12296 0.13107 0.13318 0.13705 0.14040 0.15011 0.16026 0.16251 0.16536 0.16856 0.17545 0.17842 0.18441 0.18690 0.19240 0.20452 0.20576 0.21065 0.21857 0.22762 0.23292 0.23583 0.23831 0.24603 0.24984 0.25409 0.25891 0.26627 0.27076 0.27143 0.27783 0.28264 0.28574 0.29084 0.29485 0.30336 0.30758 0.31396 0.31628 0.32156 0.34106 0.34201 0.35272 0.36097 0.37516 0.38660 0.39866 0.41142 0.41816 0.42510 0.43239 0.45882 0.47012 0.47729 0.49803 0.50225 0.51229 0.51828 0.53286 0.53535 0.54311 0.56377 0.57146 0.57650 0.58106 0.58612 0.59387 0.60573 0.61940 0.62418 0.63707 0.64602 0.66449 0.68238 0.69536 0.72181 0.77339 0.93075 0.94544 0.95700 0.96018 0.96628 0.98222 0.99226 0.99677 1.00269 1.01390 1.02410 1.02878 1.03446 1.04137 1.06139 1.07391 1.08056 1.08708 1.09108 1.09372 1.10370 1.11410 1.11868 1.14573 1.15892 1.17031 1.21534 1.23871 1.24412 1.24978 1.27172 1.27819 1.28659 1.30336 1.31439 1.31600 1.32477 1.32775 1.33634 1.35045 1.35733 1.36412 1.37776 1.38307 1.39663 1.40316 1.40999 1.43152 1.43646 1.45023 1.45611 1.46825 1.46891 1.47320 1.49258 1.50051 1.53671 1.54086 1.54815 1.57616 1.59204 1.60003 1.62004 1.63923 1.64188 1.67411 1.67595 1.69539 1.70700 1.72986 1.74040 1.74779 1.76110 1.78674 1.80336 1.85247 1.87948 1.94944 1.99751 2.01380 2.01705 2.03237 2.03879 2.04505 2.06831 2.10918 2.19413 2.21048 2.21436 2.24290 2.27180 2.28486 2.30675 2.33581 2.35048 2.36870 2.38940 2.39820 2.42915 2.46915 2.57411 2.58944 2.59509 2.62044 2.64282 2.67618 2.69346 2.70313 2.71254 2.73185 2.75017 2.78452 2.81249 2.84385 2.90214 2.94054 3.07611 3.08733 3.09282 3.09432 3.10224 3.10459 3.11945 3.12959 3.14145 3.15499 3.15933 3.16400 3.19243 3.20408 3.24388 3.25864 3.28972 3.29502 3.30296 3.31461 3.32392 3.33669 3.35269 3.46204 3.59899 3.67432 3.69002 3.69890 3.70217 3.71996 3.73794 3.76832 3.79331 3.79945 3.81049 3.81957 3.83349 3.83679 3.88152 3.89002 3.89551 3.90463 3.91976 3.92761 3.92983 3.93909 3.94341 3.95401 3.96475 4.08196 4.23265 4.24758 4.38206 4.64360 4.65167 4.98426 4.99183 5.00272 5.01350 5.02021 5.03013 5.04745 5.10004 5.35369 5.38149 5.39283 5.39484 5.40591 5.44334 5.47002 5.55802 5.62192 5.62516 5.64323 5.66556 5.67784 5.68942 5.70301 5.78832 6.31266 6.33566 6.39149 6.40856 6.44766 6.46226 6.47901 6.62662 6.66355 14.54772 49.87142 49.87413 49.89167 49.89916 49.90837 49.92601 49.94348 49.97440 66.82008 66.83897 66.84841 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.977224 -0.421702 -0.429548 -0.416016 -0.924074 0.616194 0.584620 0.444357 0.328597 -0.798668 0.392782 -0.746867 0.320014 0.405103 0.447828 -0.783723 0.337173 -0.657585 0.322994 -0.765782 0.435806 0.329878 -0.641776 0.306805 0.326965 -0.721867 0.423344 0.307926 -0.00000 2.40155792e+00 5.72713170e-01 3.08990977e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.1042 1.4557 0.7854 6.3243 -46.9617 -96.1073 -74.1344 9.1892 -9.6045 5.7114 25.4394 -23.7061 -1.7333 9.1892 -9.6045 5.7114 34.1627 -5.9898 -7.5206 18.1084 19.8842 21.8538 30.3445 -2.8920 -8.6508 -7.8842 -1316.0420 -1393.9057 -512.2214 116.4428 -137.1525 94.3418 -21.0437 -36.4429 77.1246 -605.9742 -433.3390 -295.0806 -30.0304 -33.0490 46.2200 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.5550372 7.317E-9 1.348E-5 -19.267348,4.806696,14.460652,4.409207,-5.4880823,-9.9711829 C01 [X(B1F3H16O8)] 0.4888928 2.0246899 -1.3610919 0.000061190 0.000017504 -0.000013380 -0.000029413 0.000001866 0.000000917 -0.000011518 0.000002584 -0.000009415 -0.000003328 -0.000008277 -0.000004683 -0.000033179 -0.000025301 0.000007242 0.000022453 0.000017124 -0.000013249 -0.000010309 -0.000008972 0.000003092 0.000004053 0.000022868 0.000007444 -0.000011214 -0.000007784 -0.000007730 -0.000008547 -0.000009411 0.000011249 0.000004158 -0.000001513 -0.000006479 0.000000822 -0.000005780 0.000013617 -0.000007543 -0.000006685 0.000013259 0.000006259 0.000005447 -0.000013320 -0.000002696 0.000000956 -0.000004287 -0.000005217 0.000015532 0.000017820 0.000006844 0.000001520 0.000006662 0.000005494 -0.000018459 -0.000006419 -0.000002924 -0.000014734 -0.000014933 -0.000004968 -0.000019026 0.000013987 0.000000524 0.000004024 0.000002068 0.000002053 0.000010023 0.000007633 -0.000006275 0.000010190 0.000007550 0.000011430 0.000001813 0.000002163 -0.000004643 0.000005819 -0.000005953 -0.000001878 -0.000023808 0.000007825 0.000009819 0.000031099 -0.000002885 0.000008552 0.000001384 -0.000019795 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:.7333,-1.1376,.6114;2.0972,-.9764,.3091;-.003,-1.2292,-.5896;.5255,-2.3016,1.3722;.2981,.0302,1.4219;.6278,.9495,1.0989;-.7282,.0805,1.5888;1.6527,1.4346,-2.2365;-1.2608,-2.6768,2.032;-2.2077,.0969,1.7529;-2.4738,.1846,.8079;1.1211,2.3229,.6824;.4775,2.9905,.9533;-2.3725,-.8453,1.9811;1.1547,2.3694,-.304;1.1988,2.2879,-2.0339;1.7232,2.9797,-2.4566;-2.1981,-2.6225,2.2791;-2.2177,-2.8221,3.2237;-1.5586,2.5718,-2.0145;-.586,2.4692,-2.0892;-1.871,2.6765,-2.9217;2.4644,-.1034,-2.3918;1.946,-.6878,-2.9599;2.3788,-.4842,-1.5024;-2.4785,.1722,-.9855;-2.1807,1.0356,-1.3504;-1.6835,-.3821,-1.0108; Gaussian 16 GINC-CIBELES2-219 LAMSABHI Optimization 8h2O-BF3/ CONF93 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:.7333,-1.1376,.6114;2.0972,-.9764,.3091;-.003,-1.2292,-.5896;.5255,-2.3016,1.3722;.2981,.0302,1.4219;.6278,.9495,1.0989;-.7282,.0805,1.5888;1.6527,1.4346,-2.2365;-1.2608,-2.6768,2.032;-2.2077,.0969,1.7529;-2.4738,.1846,.8079;1.1211,2.3229,.6824;.4775,2.9905,.9533;-2.3725,-.8453,1.9811;1.1547,2.3694,-.304;1.1988,2.2879,-2.0339;1.7232,2.9797,-2.4566;-2.1981,-2.6225,2.2791;-2.2177,-2.8221,3.2237;-1.5586,2.5718,-2.0145;-.586,2.4692,-2.0892;-1.871,2.6765,-2.9217;2.4644,-.1034,-2.3918;1.946,-.6878,-2.9599;2.3788,-.4842,-1.5024;-2.4785,.1722,-.9855;-2.1807,1.0356,-1.3504;-1.6835,-.3821,-1.0108; Optimization 8h2O-BF3/ CONF93 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/CONF93/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 5 5 6 7 8 8 9 10 10 11 12 12 14 15 16 16 18 20 20 20 23 23 26 26 2 3 4 5 6 7 12 10 16 23 18 11 14 26 13 15 18 16 17 21 19 21 22 27 24 25 27 28 1.4062 1.4117 1.406 1.4866 1.0286 1.0409 1.5175 1.4887 0.9875 1.746 0.9708 0.9856 0.9834 1.7934 0.9661 0.9881 1.8104 1.7324 0.9655 1.7949 0.9656 0.9809 0.9652 1.7855 0.9659 0.9712 0.9835 0.9695 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 8 15 15 17 9 9 14 21 21 22 8 8 24 11 11 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 16 16 16 18 18 18 20 20 20 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 15 17 21 17 21 21 14 19 19 22 27 27 24 25 25 27 28 28 109.2925 110.7675 108.127 109.2394 111.2235 108.1868 115.9123 114.4589 108.8586 99.4156 100.4573 105.2225 109.3839 109.1239 105.6664 104.9076 106.2432 122.5438 114.6675 90.0391 117.0121 96.085 104.8949 111.2197 105.1133 106.4856 109.282 109.6159 102.8829 104.7233 111.3545 91.5993 104.1145 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 5 5 16 10 10 12 16 20 5 5 16 10 10 12 16 20 6 7 8 11 14 15 21 27 6 7 8 11 14 15 21 27 12 10 23 26 18 16 20 26 12 10 23 26 18 16 20 26 23 9 1 1 1 1 3 1 23 9 1 1 1 1 3 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 182.0182 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.2634 174.2588 163.5211 164.4947 174.5857 177.8302 177.4393 181.266 183.2186 183.7858 180.7907 177.4552 180.1205 174.1037 181.2268 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 11 11 7 7 14 14 6 6 6 13 13 13 8 8 15 15 17 17 15 15 17 17 21 21 21 21 22 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 20 20 20 20 5 5 5 5 5 5 10 10 10 10 12 12 12 12 18 18 18 18 26 26 26 26 16 16 16 16 16 16 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 9 19 9 19 27 28 27 28 8 17 21 8 17 21 22 27 22 27 22 27 24 25 24 25 24 25 11 28 11 28 43.8147 171.8235 -76.1901 51.8186 163.8322 -68.159 -62.0257 45.1111 68.4519 175.5888 151.8813 36.4171 20.2476 -95.2166 -8.771 97.6792 91.1214 -162.4284 -69.3871 34.1991 -169.9982 -66.4121 -47.0097 -162.9517 76.5584 -164.0162 80.0418 -40.4481 -80.618 36.4671 172.9275 -69.9874 55.969 173.0541 125.7548 15.3797 -113.5253 136.0995 28.7086 -81.6666 88.5169 -8.1597 -158.7703 104.5531 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00011 0.00049 0.00092 0.00180 0.00212 0.00257 0.00303 0.00347 0.00448 0.00490 0.00545 0.00703 0.00754 0.00824 0.00896 0.00904 0.01004 0.01061 0.01115 0.01133 0.01175 0.01344 0.01388 0.01412 0.01540 0.01635 0.01713 0.01831 0.01900 0.01985 0.02068 0.02165 0.02283 0.02407 0.02572 0.02877 0.03294 0.03391 0.03726 0.04321 0.04668 0.05660 0.05856 0.06350 0.06449 0.06878 0.07089 0.07586 0.08103 0.08325 0.09774 0.10083 0.13702 0.14864 0.19488 0.21955 0.26083 0.28472 0.28915 0.33858 0.34621 0.39049 0.43457 0.44325 0.45145 0.45426 0.46081 0.46883 0.49485 0.49695 0.50359 0.52068 0.52365 0.52474 0.52618 0.52647 0.52833 0.70461 Angle between quadratic step and forces= 83.15 degrees. 1 2 3 0.00309328 0.00001098 0.00000000 0.00000683 0.00000101 0.00000101 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2.65736 2.66778 2.65702 2.80936 1.94386 1.96708 2.86772 2.81328 1.86607 3.29948 1.83455 1.86259 1.85836 3.38911 1.82569 1.86723 3.42116 3.27367 1.82456 3.39181 1.82479 1.85360 1.82396 3.37406 1.82529 1.83539 1.85851 1.83207 1.90751 1.93326 1.88717 1.90659 1.94122 1.88822 2.02305 1.99768 1.89994 1.73513 1.75331 1.83648 1.90911 1.90457 1.84423 1.83098 1.85429 2.13879 2.00133 1.57148 2.04225 1.67700 1.83076 1.94115 1.83457 1.85853 1.90733 1.91316 1.79564 1.82777 1.94350 1.59871 1.81714 3.17682 3.11128 3.04139 2.85398 2.87097 3.04710 3.10372 3.09690 3.16369 3.19777 3.20767 3.15539 3.09718 3.14370 3.03868 3.16300 0.76471 2.99889 -1.32977 0.90441 2.85941 -1.18960 -1.08255 0.78734 1.19471 3.06460 2.65083 0.63560 0.35339 -1.66184 -0.15308 1.70482 1.59037 -2.83491 -1.21103 0.59689 -2.96703 -1.15911 -0.82047 -2.84404 1.33620 -2.86262 1.39699 -0.70595 -1.40705 0.63647 3.01815 -1.22151 0.97684 3.02036 2.19484 0.26843 -1.98139 2.37538 0.50106 -1.42535 1.54491 -0.14241 -2.77106 1.82480 -0.00003 0.00001 0.00001 -0.00000 0.00002 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00001 0.00002 -0.00002 0.00002 -0.00001 -0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00003 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00014 0.00011 0.00006 -0.00008 0.00015 0.00005 -0.00043 -0.00021 -0.00004 0.00021 -0.00003 0.00009 -0.00005 -0.00079 0.00001 0.00002 0.00048 -0.00009 -0.00001 0.00036 -0.00001 -0.00003 -0.00002 -0.00181 -0.00001 -0.00002 0.00013 -0.00000 -0.00005 0.00008 0.00004 -0.00011 0.00004 0.00000 0.00001 0.00033 0.00051 -0.00038 -0.00015 0.00003 -0.00047 0.00020 -0.00002 -0.00008 -0.00003 -0.00053 0.00085 -0.00250 0.00187 0.00004 0.00002 0.00041 0.00016 0.00139 0.00154 0.00159 0.00009 0.00001 -0.00329 0.00091 -0.00002 0.00017 -0.00019 -0.00030 0.00057 0.00001 -0.00012 -0.00069 -0.00007 0.00018 -0.00011 0.00015 0.00088 -0.00040 -0.00048 -0.00096 -0.00136 -0.00186 -0.00079 -0.00185 -0.00078 -0.00174 -0.00067 0.00077 0.00068 0.00159 0.00150 0.00138 0.00151 0.00029 0.00042 -0.00009 -0.00001 -0.00054 -0.00046 -0.00034 0.00001 -0.00015 0.00020 0.00052 0.00011 -0.00079 0.00112 0.00071 -0.00019 -0.00980 -0.00693 -0.00766 -0.00479 -0.00746 -0.00460 0.00001 -0.00057 0.00087 0.00030 0.00346 0.00288 0.00540 0.00533 0.00724 0.00717 -0.00014 0.00011 0.00006 -0.00008 0.00015 0.00005 -0.00043 -0.00021 -0.00004 0.00021 -0.00003 0.00009 -0.00005 -0.00079 0.00001 0.00002 0.00048 -0.00009 -0.00001 0.00036 -0.00001 -0.00003 -0.00002 -0.00181 -0.00001 -0.00002 0.00013 -0.00000 -0.00005 0.00008 0.00004 -0.00011 0.00004 0.00000 0.00001 0.00033 0.00050 -0.00038 -0.00015 0.00003 -0.00047 0.00020 -0.00002 -0.00009 -0.00003 -0.00053 0.00085 -0.00250 0.00187 0.00004 0.00002 0.00041 0.00016 0.00138 0.00154 0.00159 0.00009 0.00001 -0.00329 0.00091 -0.00002 0.00017 -0.00019 -0.00030 0.00057 0.00001 -0.00012 -0.00069 -0.00007 0.00018 -0.00011 0.00015 0.00088 -0.00040 -0.00048 -0.00096 -0.00136 -0.00186 -0.00079 -0.00185 -0.00078 -0.00174 -0.00067 0.00077 0.00068 0.00159 0.00150 0.00137 0.00151 0.00029 0.00042 -0.00009 -0.00001 -0.00054 -0.00046 -0.00033 0.00001 -0.00015 0.00020 0.00052 0.00011 -0.00080 0.00112 0.00071 -0.00019 -0.00980 -0.00693 -0.00766 -0.00480 -0.00746 -0.00460 0.00001 -0.00057 0.00087 0.00030 0.00346 0.00288 0.00540 0.00533 0.00724 0.00717 2.65722 2.66789 2.65708 2.80928 1.94401 1.96713 2.86730 2.81307 1.86603 3.29969 1.83452 1.86268 1.85831 3.38833 1.82569 1.86725 3.42163 3.27359 1.82456 3.39217 1.82478 1.85357 1.82394 3.37225 1.82528 1.83538 1.85863 1.83207 1.90746 1.93334 1.88721 1.90647 1.94126 1.88822 2.02306 1.99802 1.90045 1.73475 1.75316 1.83651 1.90864 1.90477 1.84420 1.83090 1.85426 2.13826 2.00218 1.56898 2.04412 1.67704 1.83078 1.94156 1.83473 1.85991 1.90887 1.91475 1.79573 1.82778 1.94021 1.59962 1.81712 3.17699 3.11110 3.04109 2.85455 2.87099 3.04698 3.10303 3.09683 3.16387 3.19766 3.20782 3.15627 3.09678 3.14322 3.03772 3.16164 0.76285 2.99810 -1.33162 0.90363 2.85767 -1.19027 -1.08178 0.78802 1.19630 3.06610 2.65220 0.63710 0.35367 -1.66142 -0.15317 1.70481 1.58983 -2.83537 -1.21137 0.59690 -2.96718 -1.15891 -0.81995 -2.84394 1.33540 -2.86150 1.39770 -0.70615 -1.41685 0.62954 3.01049 -1.22631 0.96938 3.01577 2.19484 0.26786 -1.98052 2.37568 0.50452 -1.42247 1.55031 -0.13708 -2.76382 1.83197 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000010 0.015681 0.003094 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.531324e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 933.8836089865 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) -0.0286065408 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.406214 0.000000 1.411728 2.298302 0.000000 1.406036 2.314413 2.297401 0.000000 1.486649 2.342734 2.392200 2.343477 0.000000 2.145873 2.547923 2.827621 3.264221 1.028645 0.000000 2.138956 3.276792 2.643213 2.700632 1.040936 1.683409 0.000000 3.946207 3.534264 3.542559 5.315382 4.146210 3.522853 4.704805 0.000000 2.892032 4.139562 3.248131 1.940930 3.182830 4.193770 2.843041 6.603994 0.000000 3.387760 4.665707 3.479441 3.656349 2.528443 3.032313 1.488724 5.710280 2.944157 0.000000 3.474559 4.742412 3.171204 3.936490 2.843227 3.207747 1.915174 5.278105 3.340269 0.985642 0.000000 3.482864 3.460825 3.936850 4.713454 2.545654 1.517535 3.044594 3.097055 5.700144 4.145109 4.184644 0.000000 4.150146 4.332991 4.518552 5.308922 3.002486 2.051700 3.213335 3.738557 6.025245 4.027722 4.074838 0.966111 0.000000 3.406995 4.773958 3.517144 3.300026 2.865506 3.605756 1.927386 6.260071 2.143038 0.983400 1.564471 4.891752 4.887974 0.000000 3.648923 3.529662 3.790998 5.002411 3.030524 2.064397 3.516663 2.203709 6.062649 4.549815 4.378983 0.988097 1.557327 5.291238 0.000000 4.353018 4.117344 3.987568 5.754916 4.225010 3.454206 4.659392 0.987480 6.872404 5.544785 5.097807 2.717640 3.152346 6.220275 1.732353 0.000000 5.229270 4.841503 4.917386 6.632289 5.076714 4.238288 5.547974 1.562279 7.813344 6.440676 6.006997 3.263053 3.630354 7.148352 2.308550 0.965516 0.000000 3.685016 5.003988 3.871577 2.888527 3.742003 4.705084 3.153319 7.188858 0.970802 2.769888 3.181263 6.166290 6.357847 1.810399 6.544665 7.365690 8.317960 0.000000 4.286028 5.524455 4.688630 3.350263 4.208484 5.180407 3.649189 7.931799 1.535201 3.268644 3.865489 6.638990 6.797407 2.339978 7.125245 8.088702 9.025380 0.965637 0.000000 5.090038 5.599457 4.347198 6.290002 4.659979 4.135872 4.458701 3.413911 6.634051 4.554043 3.808136 3.810052 3.623416 5.320157 3.213882 2.772116 3.336491 6.769399 7.547649 0.000000 4.695004 4.982307 4.033229 5.998142 4.365478 3.734483 4.387888 2.470540 6.627275 4.797802 4.144382 3.258436 3.264894 5.544805 2.495365 1.794868 2.393311 6.899722 7.673765 0.980883 0.000000 5.814960 6.287202 4.917662 6.997415 5.529423 5.039041 5.328262 3.798430 7.319154 5.349720 4.525800 4.697647 4.542035 6.057468 4.012711 3.219211 3.636824 7.432064 8.253561 0.965197 1.545128 0.000000 3.617381 2.862132 3.256275 4.770652 4.388014 4.082426 5.106010 1.746011 6.330053 6.248748 5.891191 4.140274 4.970878 6.562618 3.491232 2.729125 3.171632 7.064124 7.800440 4.845987 4.001820 5.177306 0.000000 3.798358 3.285228 3.116134 4.836302 4.736155 4.570766 5.332198 2.261384 6.257755 6.330834 5.872955 4.796965 5.567712 6.564141 4.126264 3.204750 3.708548 6.954445 7.754291 4.878604 4.139494 5.088160 0.965900 0.000000 2.757320 1.898197 2.657297 3.873139 3.625654 3.447889 4.419017 2.179007 5.526897 5.654263 5.415915 3.772887 4.660350 5.902540 3.328262 3.059301 3.652258 6.310328 6.994977 5.010444 4.225717 5.483202 0.971249 1.533994 0.000000 3.818628 4.892061 2.872097 4.550080 3.677628 3.820738 3.114369 4.497239 4.324939 2.752773 1.793442 4.512725 4.521048 3.138100 4.300266 4.370142 5.263113 4.306621 5.172180 2.768202 3.174232 3.223283 5.146408 4.920755 4.928622 0.000000 4.130748 5.010194 3.232709 5.086582 3.852306 3.727454 3.414808 3.954593 5.105734 3.242233 2.338419 4.085510 4.024280 3.830626 3.741498 3.668326 4.499273 5.153181 5.983757 1.785478 2.268047 2.292966 4.894702 4.752851 4.808474 0.983479 0.000000 3.007279 4.048322 1.928524 3.774069 3.164574 3.400882 2.807991 3.991552 3.834504 2.853481 2.062378 4.248482 4.461165 3.105034 4.015647 4.059954 4.999721 4.013513 4.916353 3.122208 3.239898 3.611326 4.380564 4.131025 4.093182 0.969492 1.540187 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:-.8713,-1.2511,.0112;-.0512,-2.3676,.2526;-.426,-.5883,-1.1531;-2.2101,-1.6441,-.1628;-.8001,-.3594,1.1986;.1385,-.208,1.5914;-1.2651,.5634,1.0731;3.0235,-.7361,-.3601;-3.564,-.27,-.3772;-1.9223,1.8712,.801;-1.3485,2.1901,.0658;1.4977,.0145,2.2284;1.5145,.8819,2.6535;-2.7515,1.5676,.3682;2.1853,.0513,1.5197;3.2785,.0531,.1758;4.2068,-.0689,.4114;-4.0451,.5723,-.4153;-4.8003,.4538,.1747;2.4067,2.6214,-.3973;2.7569,1.7174,-.2479;2.9495,2.9875,-1.1064;2.4243,-2.1627,-1.1691;2.2159,-1.9508,-2.0882;1.5614,-2.3048,-.7467;-.187,2.2701,-1.2984;.7301,2.4255,-.9792;-.2325,1.3105,-1.4289; 0.6594320 0.4382010 0.3402707 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= 1.64D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.555037226905 -936.555037227 1 9.335114830701e+02 -4.087913668245e+03 1.283980244476e+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= 850000000 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 1.04D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.96D-14 1.15D-09 XBig12= 1.82D+00 1.57D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 2.20D-02 1.80D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 8.59D-05 1.21D-03. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 1.75D-07 3.45D-05. 54 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 2.00D-10 1.13D-06. 6 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 1.79D-13 4.05D-08. 3 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 2.08D-16 2.20D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 483 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 109.634 0.157 103.628 0.874 0.915 98.683 102.814 0.334 97.745 0.049 0.369 92.918 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT6808.400S Fri May 5 11:06:30 2023 -24.65985 -24.65716 -24.65543 -19.16452 -19.13706 -19.13522 -19.13453 -19.13368 -19.12773 -19.12530 -19.11802 -6.87632 -1.21504 -1.17258 -1.16853 -1.06554 -1.03290 -1.02652 -1.02223 -1.01876 -1.01220 -1.00921 -0.99883 -0.59964 -0.58295 -0.55035 -0.54744 -0.54395 -0.54055 -0.53962 -0.53484 -0.53318 -0.52247 -0.51106 -0.50635 -0.44773 -0.43566 -0.43297 -0.43048 -0.42055 -0.41881 -0.40762 -0.40676 -0.40077 -0.39517 -0.38704 -0.38363 -0.38000 -0.37226 -0.33785 -0.33591 -0.33291 -0.33208 -0.32796 -0.32442 -0.31751 -0.00568 0.01511 0.02521 0.03211 0.05855 0.06254 0.07228 0.09065 0.09196 0.10191 0.11691 0.12296 0.13107 0.13318 0.13705 0.14040 0.15011 0.16026 0.16251 0.16536 0.16856 0.17545 0.17842 0.18441 0.18690 0.19240 0.20452 0.20576 0.21065 0.21857 0.22762 0.23292 0.23583 0.23831 0.24603 0.24984 0.25409 0.25891 0.26627 0.27076 0.27143 0.27783 0.28264 0.28574 0.29084 0.29485 0.30336 0.30758 0.31396 0.31628 0.32156 0.34106 0.34201 0.35272 0.36097 0.37516 0.38660 0.39866 0.41142 0.41816 0.42510 0.43239 0.45882 0.47012 0.47729 0.49803 0.50225 0.51229 0.51828 0.53286 0.53535 0.54311 0.56377 0.57146 0.57650 0.58106 0.58612 0.59387 0.60573 0.61940 0.62418 0.63707 0.64602 0.66449 0.68238 0.69536 0.72181 0.77339 0.93075 0.94544 0.95700 0.96018 0.96628 0.98222 0.99226 0.99677 1.00269 1.01390 1.02410 1.02878 1.03446 1.04137 1.06139 1.07391 1.08057 1.08708 1.09108 1.09372 1.10370 1.11410 1.11868 1.14573 1.15892 1.17031 1.21534 1.23871 1.24412 1.24978 1.27172 1.27819 1.28659 1.30336 1.31439 1.31600 1.32477 1.32775 1.33634 1.35045 1.35733 1.36412 1.37776 1.38307 1.39663 1.40316 1.40999 1.43152 1.43646 1.45023 1.45611 1.46825 1.46891 1.47320 1.49258 1.50051 1.53671 1.54086 1.54815 1.57616 1.59204 1.60003 1.62004 1.63923 1.64188 1.67411 1.67595 1.69539 1.70700 1.72986 1.74040 1.74779 1.76110 1.78674 1.80336 1.85247 1.87948 1.94944 1.99751 2.01380 2.01705 2.03237 2.03879 2.04505 2.06831 2.10918 2.19413 2.21048 2.21436 2.24290 2.27180 2.28486 2.30675 2.33581 2.35048 2.36870 2.38940 2.39820 2.42915 2.46915 2.57411 2.58944 2.59509 2.62044 2.64282 2.67618 2.69346 2.70313 2.71254 2.73185 2.75017 2.78452 2.81249 2.84385 2.90214 2.94054 3.07611 3.08733 3.09282 3.09432 3.10224 3.10459 3.11945 3.12959 3.14145 3.15499 3.15933 3.16400 3.19243 3.20408 3.24388 3.25864 3.28972 3.29502 3.30296 3.31461 3.32392 3.33669 3.35269 3.46204 3.59899 3.67432 3.69002 3.69890 3.70217 3.71996 3.73794 3.76832 3.79331 3.79945 3.81049 3.81957 3.83349 3.83679 3.88152 3.89002 3.89551 3.90463 3.91976 3.92761 3.92983 3.93909 3.94341 3.95401 3.96475 4.08197 4.23265 4.24758 4.38206 4.64360 4.65167 4.98426 4.99183 5.00272 5.01350 5.02021 5.03013 5.04745 5.10004 5.35369 5.38149 5.39283 5.39484 5.40591 5.44334 5.47002 5.55802 5.62192 5.62516 5.64323 5.66556 5.67784 5.68942 5.70301 5.78832 6.31266 6.33566 6.39149 6.40856 6.44766 6.46226 6.47901 6.62662 6.66355 14.54772 49.87142 49.87413 49.89167 49.89916 49.90837 49.92601 49.94348 49.97440 66.82008 66.83898 66.84841 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.977224 -0.421701 -0.429548 -0.416016 -0.924073 0.616194 0.584620 0.444357 0.328597 -0.798668 0.392782 -0.746867 0.320014 0.405103 0.447828 -0.783723 0.337172 -0.657585 0.322994 -0.765782 0.435806 0.329878 -0.641776 0.306805 0.326965 -0.721867 0.423344 0.307926 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 23 26 B F F F O O O O O O O O 0.977224 -0.421701 -0.429548 -0.416016 0.276740 -0.000783 0.020974 -0.002194 -0.005994 -0.000098 -0.008007 0.009403 -0.00000 2.40155778e+00 5.72713011e-01 3.08990962e-01 1.09633978e+02 1.57138187e-01 1.03628315e+02 8.74372878e-01 9.15452763e-01 9.86825215e+01 -20.0269 -0.0008 -0.0005 -0.0002 8.6562 9.4275 20.3275 28.4174 33.0058 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 16.8708 26.2598 32.9754 42.9999 48.0631 54.1567 67.4313 80.0606 104.0068 110.1176 119.2713 138.7269 150.4157 171.8750 186.7079 201.8955 207.2420 230.5596 234.5302 239.2425 241.8610 255.5822 258.6957 281.0743 298.8213 317.5660 327.2311 341.1562 355.8681 369.0610 396.7963 440.6166 449.8662 466.0968 489.8300 492.1262 511.6463 519.9598 530.2305 549.0517 614.9514 699.9424 739.2619 742.0865 775.0597 797.1060 831.8258 843.6856 948.8649 988.1942 1009.6689 1027.5350 1202.6128 1349.1535 1599.3304 1600.8290 1609.7199 1615.5714 1634.5716 1639.0215 1647.5790 1732.5860 2312.0107 2591.8601 3309.3090 3360.8627 3377.4370 3429.1070 3441.8089 3495.3027 3697.1806 3706.5076 3742.3586 3816.8450 3826.6549 3828.6248 3829.6854 3835.9236 5.1682 5.7199 7.1051 5.7026 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.5550372 1.526E-9 1.348E-5 0.2086965 0.2330555 -936.3219817 -936.3210376 -936.4014792 -19.2673477,4.8066957,14.460652,4.4092072,-5.4880805,-9.9711837 C01 [X(B1F3H16O8)] 0.4888928 2.0246897 -1.3610918 2.2991469 -0.0471641 -0.065626 -0.0241404 2.3982469 -0.0009714 -0.0293929 0.0375736 2.3357617 -1.2847357 -0.0519904 0.2159678 -0.0739093 -0.6114213 0.0552466 0.2282771 0.0553326 -0.7787909 -0.8915579 0.0315561 -0.3267219 0.0359585 -0.6480636 -0.0386316 -0.3238342 -0.0469791 -1.1223165 -0.709724 -0.1222559 0.1231268 -0.1199954 -1.12846 0.3514583 0.113911 0.3270818 -0.8155355 -1.5184133 -0.0728915 0.2765595 -0.034052 -1.6107153 -0.0885297 0.2773724 -0.0840769 -0.9108989 0.4945908 0.4176988 -0.0775586 0.4203106 1.5066715 -0.3246101 -0.0813112 -0.3443279 0.4868333 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0.4470531 -0.0133747 0.0905727 -0.0101164 0.4332106 103.7515366|0.6125413|105.7454528|-2.9535339|-4.4550676|102.4478246 0.000061231 0.000017497 -0.000013340 -0.000029456 0.000001859 0.000000922 -0.000011523 0.000002582 -0.000009418 -0.000003326 -0.000008241 -0.000004707 -0.000033191 -0.000025298 0.000007216 0.000022444 0.000017093 -0.000013236 -0.000010275 -0.000008972 0.000003090 0.000004015 0.000022953 0.000007450 -0.000011233 -0.000007790 -0.000007726 -0.000008554 -0.000009421 0.000011237 0.000004158 -0.000001514 -0.000006462 0.000000818 -0.000005770 0.000013623 -0.000007537 -0.000006689 0.000013257 0.000006256 0.000005459 -0.000013322 -0.000002696 0.000000958 -0.000004288 -0.000005154 0.000015511 0.000017789 0.000006814 0.000001470 0.000006683 0.000005512 -0.000018457 -0.000006402 -0.000002922 -0.000014733 -0.000014953 -0.000005002 -0.000019013 0.000014001 0.000000563 0.000004009 0.000002064 0.000002044 0.000010023 0.000007625 -0.000006274 0.000010174 0.000007552 0.000011432 0.000001813 0.000002166 -0.000004639 0.000005819 -0.000005959 -0.000001883 -0.000023812 0.000007826 0.000009823 0.000031107 -0.000002890 0.000008556 0.000001381 -0.000019796 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:.7333,-1.1376,.6114;2.0972,-.9764,.3091;-.003,-1.2292,-.5896;.5255,-2.3016,1.3722;.2981,.0302,1.4219;.6278,.9495,1.0989;-.7282,.0805,1.5888;1.6527,1.4346,-2.2365;-1.2608,-2.6768,2.032;-2.2077,.0969,1.7529;-2.4738,.1846,.8079;1.1211,2.3229,.6824;.4775,2.9905,.9533;-2.3725,-.8453,1.9811;1.1547,2.3694,-.304;1.1988,2.2879,-2.0339;1.7232,2.9797,-2.4566;-2.1981,-2.6225,2.2791;-2.2177,-2.8221,3.2237;-1.5586,2.5718,-2.0145;-.586,2.4692,-2.0892;-1.871,2.6765,-2.9217;2.4644,-.1034,-2.3918;1.946,-.6878,-2.9599;2.3788,-.4842,-1.5024;-2.4785,.1722,-.9855;-2.1807,1.0356,-1.3504;-1.6835,-.3821,-1.0108; Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7333,-1.1376,.6114;2.0972,-.9764,.3091;-.003,-1.2292,-.5896;.5255,-2.3016,1.3722;.2981,.0302,1.4219;.6278,.9495,1.0989;-.7282,.0805,1.5888;1.6527,1.4346,-2.2365;-1.2608,-2.6768,2.032;-2.2077,.0969,1.7529;-2.4738,.1846,.8079;1.1211,2.3229,.6824;.4775,2.9905,.9533;-2.3725,-.8453,1.9811;1.1547,2.3694,-.304;1.1988,2.2879,-2.0339;1.7232,2.9797,-2.4566;-2.1981,-2.6225,2.2791;-2.2177,-2.8221,3.2237;-1.5586,2.5718,-2.0145;-.586,2.4692,-2.0892;-1.871,2.6765,-2.9217;2.4644,-.1034,-2.3918;1.946,-.6878,-2.9599;2.3788,-.4842,-1.5024;-2.4785,.1722,-.9855;-2.1807,1.0356,-1.3504;-1.6835,-.3821,-1.0108; 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/ CONF93 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 56 933.8836089865 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) -0.0286065408 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.406214 0.000000 1.411728 2.298302 0.000000 1.406036 2.314413 2.297401 0.000000 1.486649 2.342734 2.392200 2.343477 0.000000 2.145873 2.547923 2.827621 3.264221 1.028645 0.000000 2.138956 3.276792 2.643213 2.700632 1.040936 1.683409 0.000000 3.946207 3.534264 3.542559 5.315382 4.146210 3.522853 4.704805 0.000000 2.892032 4.139562 3.248131 1.940930 3.182830 4.193770 2.843041 6.603994 0.000000 3.387760 4.665707 3.479441 3.656349 2.528443 3.032313 1.488724 5.710280 2.944157 0.000000 3.474559 4.742412 3.171204 3.936490 2.843227 3.207747 1.915174 5.278105 3.340269 0.985642 0.000000 3.482864 3.460825 3.936850 4.713454 2.545654 1.517535 3.044594 3.097055 5.700144 4.145109 4.184644 0.000000 4.150146 4.332991 4.518552 5.308922 3.002486 2.051700 3.213335 3.738557 6.025245 4.027722 4.074838 0.966111 0.000000 3.406995 4.773958 3.517144 3.300026 2.865506 3.605756 1.927386 6.260071 2.143038 0.983400 1.564471 4.891752 4.887974 0.000000 3.648923 3.529662 3.790998 5.002411 3.030524 2.064397 3.516663 2.203709 6.062649 4.549815 4.378983 0.988097 1.557327 5.291238 0.000000 4.353018 4.117344 3.987568 5.754916 4.225010 3.454206 4.659392 0.987480 6.872404 5.544785 5.097807 2.717640 3.152346 6.220275 1.732353 0.000000 5.229270 4.841503 4.917386 6.632289 5.076714 4.238288 5.547974 1.562279 7.813344 6.440676 6.006997 3.263053 3.630354 7.148352 2.308550 0.965516 0.000000 3.685016 5.003988 3.871577 2.888527 3.742003 4.705084 3.153319 7.188858 0.970802 2.769888 3.181263 6.166290 6.357847 1.810399 6.544665 7.365690 8.317960 0.000000 4.286028 5.524455 4.688630 3.350263 4.208484 5.180407 3.649189 7.931799 1.535201 3.268644 3.865489 6.638990 6.797407 2.339978 7.125245 8.088702 9.025380 0.965637 0.000000 5.090038 5.599457 4.347198 6.290002 4.659979 4.135872 4.458701 3.413911 6.634051 4.554043 3.808136 3.810052 3.623416 5.320157 3.213882 2.772116 3.336491 6.769399 7.547649 0.000000 4.695004 4.982307 4.033229 5.998142 4.365478 3.734483 4.387888 2.470540 6.627275 4.797802 4.144382 3.258436 3.264894 5.544805 2.495365 1.794868 2.393311 6.899722 7.673765 0.980883 0.000000 5.814960 6.287202 4.917662 6.997415 5.529423 5.039041 5.328262 3.798430 7.319154 5.349720 4.525800 4.697647 4.542035 6.057468 4.012711 3.219211 3.636824 7.432064 8.253561 0.965197 1.545128 0.000000 3.617381 2.862132 3.256275 4.770652 4.388014 4.082426 5.106010 1.746011 6.330053 6.248748 5.891191 4.140274 4.970878 6.562618 3.491232 2.729125 3.171632 7.064124 7.800440 4.845987 4.001820 5.177306 0.000000 3.798358 3.285228 3.116134 4.836302 4.736155 4.570766 5.332198 2.261384 6.257755 6.330834 5.872955 4.796965 5.567712 6.564141 4.126264 3.204750 3.708548 6.954445 7.754291 4.878604 4.139494 5.088160 0.965900 0.000000 2.757320 1.898197 2.657297 3.873139 3.625654 3.447889 4.419017 2.179007 5.526897 5.654263 5.415915 3.772887 4.660350 5.902540 3.328262 3.059301 3.652258 6.310328 6.994977 5.010444 4.225717 5.483202 0.971249 1.533994 0.000000 3.818628 4.892061 2.872097 4.550080 3.677628 3.820738 3.114369 4.497239 4.324939 2.752773 1.793442 4.512725 4.521048 3.138100 4.300266 4.370142 5.263113 4.306621 5.172180 2.768202 3.174232 3.223283 5.146408 4.920755 4.928622 0.000000 4.130748 5.010194 3.232709 5.086582 3.852306 3.727454 3.414808 3.954593 5.105734 3.242233 2.338419 4.085510 4.024280 3.830626 3.741498 3.668326 4.499273 5.153181 5.983757 1.785478 2.268047 2.292966 4.894702 4.752851 4.808474 0.983479 0.000000 3.007279 4.048322 1.928524 3.774069 3.164574 3.400882 2.807991 3.991552 3.834504 2.853481 2.062378 4.248482 4.461165 3.105034 4.015647 4.059954 4.999721 4.013513 4.916353 3.122208 3.239898 3.611326 4.380564 4.131025 4.093182 0.969492 1.540187 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:-.8713,-1.2511,.0112;-.0512,-2.3676,.2526;-.426,-.5883,-1.1531;-2.2101,-1.6441,-.1628;-.8001,-.3594,1.1986;.1385,-.208,1.5914;-1.2651,.5634,1.0731;3.0235,-.7361,-.3601;-3.564,-.27,-.3772;-1.9223,1.8712,.801;-1.3485,2.1901,.0658;1.4977,.0145,2.2284;1.5145,.8819,2.6535;-2.7515,1.5676,.3682;2.1853,.0513,1.5197;3.2785,.0531,.1758;4.2068,-.0689,.4114;-4.0451,.5723,-.4153;-4.8003,.4538,.1747;2.4067,2.6214,-.3973;2.7569,1.7174,-.2479;2.9495,2.9875,-1.1064;2.4243,-2.1627,-1.1691;2.2159,-1.9508,-2.0882;1.5614,-2.3048,-.7467;-.187,2.2701,-1.2984;.7301,2.4255,-.9792;-.2325,1.3105,-1.4289; 0.6594320 0.4382010 0.3402707 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= 1.64D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.555037226914 -936.555037227 1 9.335114976426e+02 -4.087913672005e+03 1.283980233663e+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. PT100S Fri May 5 11:06:43 2023 -24.65985 -24.65716 -24.65543 -19.16452 -19.13706 -19.13522 -19.13453 -19.13368 -19.12774 -19.12530 -19.11802 -6.87632 -1.21504 -1.17258 -1.16853 -1.06554 -1.03290 -1.02652 -1.02223 -1.01876 -1.01220 -1.00922 -0.99883 -0.59964 -0.58295 -0.55035 -0.54744 -0.54395 -0.54055 -0.53962 -0.53484 -0.53318 -0.52247 -0.51106 -0.50636 -0.44773 -0.43566 -0.43297 -0.43048 -0.42055 -0.41881 -0.40762 -0.40676 -0.40077 -0.39517 -0.38704 -0.38363 -0.38000 -0.37226 -0.33785 -0.33591 -0.33291 -0.33208 -0.32796 -0.32442 -0.31751 -0.00568 0.01511 0.02521 0.03211 0.05855 0.06254 0.07228 0.09065 0.09196 0.10191 0.11691 0.12296 0.13107 0.13318 0.13705 0.14040 0.15011 0.16026 0.16251 0.16536 0.16856 0.17545 0.17842 0.18441 0.18690 0.19240 0.20452 0.20576 0.21065 0.21857 0.22762 0.23292 0.23583 0.23831 0.24603 0.24984 0.25409 0.25891 0.26627 0.27076 0.27143 0.27783 0.28264 0.28574 0.29084 0.29485 0.30336 0.30758 0.31396 0.31628 0.32156 0.34106 0.34201 0.35272 0.36097 0.37516 0.38660 0.39866 0.41142 0.41816 0.42510 0.43239 0.45882 0.47012 0.47729 0.49803 0.50225 0.51229 0.51828 0.53286 0.53535 0.54311 0.56377 0.57146 0.57650 0.58106 0.58612 0.59387 0.60573 0.61940 0.62418 0.63707 0.64602 0.66449 0.68238 0.69536 0.72181 0.77339 0.93075 0.94544 0.95700 0.96018 0.96628 0.98222 0.99226 0.99677 1.00269 1.01390 1.02410 1.02878 1.03446 1.04137 1.06139 1.07391 1.08056 1.08708 1.09108 1.09372 1.10370 1.11410 1.11868 1.14573 1.15892 1.17031 1.21534 1.23871 1.24412 1.24978 1.27172 1.27819 1.28659 1.30336 1.31439 1.31600 1.32477 1.32775 1.33634 1.35045 1.35733 1.36412 1.37776 1.38307 1.39663 1.40316 1.40999 1.43152 1.43646 1.45023 1.45611 1.46825 1.46891 1.47320 1.49258 1.50051 1.53671 1.54086 1.54815 1.57616 1.59204 1.60003 1.62004 1.63923 1.64188 1.67411 1.67595 1.69539 1.70700 1.72986 1.74040 1.74779 1.76110 1.78674 1.80336 1.85247 1.87948 1.94944 1.99751 2.01380 2.01705 2.03237 2.03879 2.04505 2.06831 2.10918 2.19413 2.21048 2.21436 2.24290 2.27180 2.28486 2.30675 2.33581 2.35048 2.36870 2.38940 2.39820 2.42915 2.46915 2.57411 2.58944 2.59509 2.62044 2.64282 2.67618 2.69346 2.70313 2.71254 2.73185 2.75017 2.78452 2.81249 2.84385 2.90214 2.94054 3.07611 3.08733 3.09282 3.09432 3.10224 3.10459 3.11945 3.12959 3.14145 3.15499 3.15933 3.16400 3.19243 3.20408 3.24388 3.25864 3.28972 3.29502 3.30296 3.31461 3.32392 3.33669 3.35269 3.46204 3.59899 3.67432 3.69002 3.69890 3.70217 3.71996 3.73794 3.76832 3.79331 3.79945 3.81049 3.81957 3.83349 3.83679 3.88152 3.89002 3.89551 3.90463 3.91976 3.92761 3.92983 3.93909 3.94341 3.95401 3.96475 4.08196 4.23265 4.24758 4.38206 4.64360 4.65167 4.98426 4.99183 5.00272 5.01350 5.02021 5.03013 5.04745 5.10004 5.35369 5.38149 5.39283 5.39484 5.40591 5.44334 5.47002 5.55802 5.62192 5.62516 5.64323 5.66556 5.67784 5.68942 5.70301 5.78832 6.31266 6.33566 6.39149 6.40856 6.44766 6.46226 6.47901 6.62662 6.66355 14.54772 49.87142 49.87413 49.89167 49.89916 49.90837 49.92601 49.94348 49.97440 66.82008 66.83897 66.84841 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.977224 -0.421702 -0.429548 -0.416016 -0.924074 0.616194 0.584620 0.444357 0.328597 -0.798668 0.392782 -0.746867 0.320014 0.405103 0.447828 -0.783724 0.337173 -0.657585 0.322994 -0.765781 0.435806 0.329878 -0.641776 0.306805 0.326965 -0.721867 0.423344 0.307926 0.00000 6.1042 1.4557 0.7854 6.3243 -46.9617 -96.1073 -74.1344 9.1892 -9.6045 5.7114 25.4394 -23.7061 -1.7333 9.1892 -9.6045 5.7114 34.1627 -5.9898 -7.5206 18.1084 19.8842 21.8538 30.3445 -2.8920 -8.6508 -7.8842 -1316.0418 -1393.9057 -512.2214 116.4428 -137.1525 94.3418 -21.0437 -36.4428 77.1246 -605.9742 -433.3390 -295.0806 -30.0304 -33.0490 46.2200 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-219 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF93 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5550372 RMSD=2.078e-09 Dipole=0.4888928,2.0246898,-1.361092 Quadrupole=-19.2673474,4.8066954,14.460652,4.4092071,-5.4880825,-9.9711827 PG=C01 [X(B1F3H16O8)] 0 0.7333434807 -1.1376176725 0.6114462021 0 2.0971773166 -0.9764168421 0.3091076969 0 -0.0029872636 -1.2292120837 -0.5895544469 0 0.5255400076 -2.3016467378 1.3722291284 0 0.2980552763 0.0302351761 1.4218592936 0 0.6278080387 0.9494995461 1.0988631766 0 -0.7281733947 0.080517827 1.5888139816 0 1.6526509511 1.4346313836 -2.2365280597 0 -1.2608372981 -2.6767834307 2.0320300589 0 -2.2077405377 0.0969321859 1.7528623354 0 -2.4737891427 0.1846090518 0.8078648791 0 1.1211202259 2.3228644258 0.6824219721 0 0.4775000389 2.9905031557 0.9533142462 0 -2.3724776826 -0.8453148821 1.9811346051 0 1.1547104625 2.3693804147 -0.3040079263 0 1.1988379119 2.2879222646 -2.033881575 0 1.7231750893 2.9797205096 -2.4566196864 0 -2.1980901445 -2.6224825707 2.2791437198 0 -2.2177043206 -2.8220556697 3.2237282686 0 -1.5586377285 2.5717862778 -2.0145074291 0 -0.5859973149 2.4691892827 -2.0891742062 0 -1.8710203542 2.6765293837 -2.9217288111 0 2.4643697215 -0.103407554 -2.3917856568 0 1.9459829683 -0.687754248 -2.9599195131 0 2.3787924256 -0.4841810324 -1.5023971509 0 -2.4785028575 0.172204329 -0.9855280894 0 -2.1806704556 1.0355613241 -1.3504134455 0 -1.6834831613 -0.3820676485 -1.010842524 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:.7333,-1.1376,.6114;2.0972,-.9764,.3091;-.003,-1.2292,-.5896;.5255,-2.3016,1.3722;.2981,.0302,1.4219;.6278,.9495,1.0989;-.7282,.0805,1.5888;1.6527,1.4346,-2.2365;-1.2608,-2.6768,2.032;-2.2077,.0969,1.7529;-2.4738,.1846,.8079;1.1211,2.3229,.6824;.4775,2.9905,.9533;-2.3725,-.8453,1.9811;1.1547,2.3694,-.304;1.1988,2.2879,-2.0339;1.7232,2.9797,-2.4566;-2.1981,-2.6225,2.2791;-2.2177,-2.8221,3.2237;-1.5586,2.5718,-2.0145;-.586,2.4692,-2.0892;-1.871,2.6765,-2.9217;2.4644,-.1034,-2.3918;1.946,-.6878,-2.9599;2.3788,-.4842,-1.5024;-2.4785,.1722,-.9855;-2.1807,1.0356,-1.3504;-1.6835,-.3821,-1.0108; 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/ CONF93 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 56 933.8836089865 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) -0.0286065408 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.406214 0.000000 1.411728 2.298302 0.000000 1.406036 2.314413 2.297401 0.000000 1.486649 2.342734 2.392200 2.343477 0.000000 2.145873 2.547923 2.827621 3.264221 1.028645 0.000000 2.138956 3.276792 2.643213 2.700632 1.040936 1.683409 0.000000 3.946207 3.534264 3.542559 5.315382 4.146210 3.522853 4.704805 0.000000 2.892032 4.139562 3.248131 1.940930 3.182830 4.193770 2.843041 6.603994 0.000000 3.387760 4.665707 3.479441 3.656349 2.528443 3.032313 1.488724 5.710280 2.944157 0.000000 3.474559 4.742412 3.171204 3.936490 2.843227 3.207747 1.915174 5.278105 3.340269 0.985642 0.000000 3.482864 3.460825 3.936850 4.713454 2.545654 1.517535 3.044594 3.097055 5.700144 4.145109 4.184644 0.000000 4.150146 4.332991 4.518552 5.308922 3.002486 2.051700 3.213335 3.738557 6.025245 4.027722 4.074838 0.966111 0.000000 3.406995 4.773958 3.517144 3.300026 2.865506 3.605756 1.927386 6.260071 2.143038 0.983400 1.564471 4.891752 4.887974 0.000000 3.648923 3.529662 3.790998 5.002411 3.030524 2.064397 3.516663 2.203709 6.062649 4.549815 4.378983 0.988097 1.557327 5.291238 0.000000 4.353018 4.117344 3.987568 5.754916 4.225010 3.454206 4.659392 0.987480 6.872404 5.544785 5.097807 2.717640 3.152346 6.220275 1.732353 0.000000 5.229270 4.841503 4.917386 6.632289 5.076714 4.238288 5.547974 1.562279 7.813344 6.440676 6.006997 3.263053 3.630354 7.148352 2.308550 0.965516 0.000000 3.685016 5.003988 3.871577 2.888527 3.742003 4.705084 3.153319 7.188858 0.970802 2.769888 3.181263 6.166290 6.357847 1.810399 6.544665 7.365690 8.317960 0.000000 4.286028 5.524455 4.688630 3.350263 4.208484 5.180407 3.649189 7.931799 1.535201 3.268644 3.865489 6.638990 6.797407 2.339978 7.125245 8.088702 9.025380 0.965637 0.000000 5.090038 5.599457 4.347198 6.290002 4.659979 4.135872 4.458701 3.413911 6.634051 4.554043 3.808136 3.810052 3.623416 5.320157 3.213882 2.772116 3.336491 6.769399 7.547649 0.000000 4.695004 4.982307 4.033229 5.998142 4.365478 3.734483 4.387888 2.470540 6.627275 4.797802 4.144382 3.258436 3.264894 5.544805 2.495365 1.794868 2.393311 6.899722 7.673765 0.980883 0.000000 5.814960 6.287202 4.917662 6.997415 5.529423 5.039041 5.328262 3.798430 7.319154 5.349720 4.525800 4.697647 4.542035 6.057468 4.012711 3.219211 3.636824 7.432064 8.253561 0.965197 1.545128 0.000000 3.617381 2.862132 3.256275 4.770652 4.388014 4.082426 5.106010 1.746011 6.330053 6.248748 5.891191 4.140274 4.970878 6.562618 3.491232 2.729125 3.171632 7.064124 7.800440 4.845987 4.001820 5.177306 0.000000 3.798358 3.285228 3.116134 4.836302 4.736155 4.570766 5.332198 2.261384 6.257755 6.330834 5.872955 4.796965 5.567712 6.564141 4.126264 3.204750 3.708548 6.954445 7.754291 4.878604 4.139494 5.088160 0.965900 0.000000 2.757320 1.898197 2.657297 3.873139 3.625654 3.447889 4.419017 2.179007 5.526897 5.654263 5.415915 3.772887 4.660350 5.902540 3.328262 3.059301 3.652258 6.310328 6.994977 5.010444 4.225717 5.483202 0.971249 1.533994 0.000000 3.818628 4.892061 2.872097 4.550080 3.677628 3.820738 3.114369 4.497239 4.324939 2.752773 1.793442 4.512725 4.521048 3.138100 4.300266 4.370142 5.263113 4.306621 5.172180 2.768202 3.174232 3.223283 5.146408 4.920755 4.928622 0.000000 4.130748 5.010194 3.232709 5.086582 3.852306 3.727454 3.414808 3.954593 5.105734 3.242233 2.338419 4.085510 4.024280 3.830626 3.741498 3.668326 4.499273 5.153181 5.983757 1.785478 2.268047 2.292966 4.894702 4.752851 4.808474 0.983479 0.000000 3.007279 4.048322 1.928524 3.774069 3.164574 3.400882 2.807991 3.991552 3.834504 2.853481 2.062378 4.248482 4.461165 3.105034 4.015647 4.059954 4.999721 4.013513 4.916353 3.122208 3.239898 3.611326 4.380564 4.131025 4.093182 0.969492 1.540187 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:-.8713,-1.2511,.0112;-.0512,-2.3676,.2526;-.426,-.5883,-1.1531;-2.2101,-1.6441,-.1628;-.8001,-.3594,1.1986;.1385,-.208,1.5914;-1.2651,.5634,1.0731;3.0235,-.7361,-.3601;-3.564,-.27,-.3772;-1.9223,1.8712,.801;-1.3485,2.1901,.0658;1.4977,.0145,2.2284;1.5145,.8819,2.6535;-2.7515,1.5676,.3682;2.1853,.0513,1.5197;3.2785,.0531,.1758;4.2068,-.0689,.4114;-4.0451,.5723,-.4153;-4.8003,.4538,.1747;2.4067,2.6214,-.3973;2.7569,1.7174,-.2479;2.9495,2.9875,-1.1064;2.4243,-2.1627,-1.1691;2.2159,-1.9508,-2.0882;1.5614,-2.3048,-.7467;-.187,2.2701,-1.2984;.7301,2.4255,-.9792;-.2325,1.3105,-1.4289; 0.6594320 0.4382010 0.3402707 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= 1.64D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.555037226914 -936.555037227 1 9.335114976426e+02 -4.087913672005e+03 1.283980233663e+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 7.6946 161.13 0.0417 0.000 56 57 0.68128 56 59 0.11333 -936.272265698 2 Singlet-A 7.8787 157.37 0.0375 0.000 55 57 0.66189 55 58 0.11232 55 59 0.13596 3 Singlet-A 7.9751 155.46 0.0165 0.000 53 57 -0.22380 53 58 -0.12760 54 57 0.57485 54 58 -0.27180 4 Singlet-A 7.9881 155.21 0.1269 0.000 52 57 0.33479 52 58 0.13132 53 57 0.51511 53 58 0.13211 53 59 -0.10123 54 57 0.19457 54 58 -0.11830 5 Singlet-A 8.0267 154.47 0.0381 0.000 51 58 -0.12501 52 57 0.55553 52 58 0.11842 53 57 -0.33531 54 58 0.14164 6 Singlet-A 8.1659 151.83 0.1263 0.000 50 57 -0.30967 50 58 -0.12171 51 57 0.57037 54 57 0.10118 7 Singlet-A 8.2101 151.01 0.0033 0.000 50 57 0.59200 51 57 0.26866 51 58 -0.15140 8 Singlet-A 8.4455 146.80 0.0060 0.000 56 58 0.68087 9 Singlet-A 8.5781 144.54 0.0109 0.000 51 57 -0.17430 54 57 0.31595 54 58 0.56452 10 Singlet-A 8.6425 143.46 0.0109 0.000 55 57 0.14404 55 58 -0.43800 55 59 -0.11752 55 61 -0.13768 56 57 -0.14278 56 59 0.44374 56 60 -0.11264 11 Singlet-A 8.7035 142.45 0.0146 0.000 55 57 -0.10222 55 58 0.44860 55 59 0.11040 56 59 0.49170 12 Singlet-A 8.8120 140.70 0.0047 0.000 50 58 0.11992 51 57 0.14985 51 58 0.42627 52 58 0.26136 53 58 -0.32067 54 58 0.16925 55 59 -0.19187 13 Singlet-A 8.8485 140.12 0.0248 0.000 51 58 0.16079 52 57 -0.12573 52 58 0.34609 52 59 -0.10963 53 57 -0.16258 53 58 0.28876 53 59 -0.13990 55 58 -0.11481 55 59 0.32369 56 60 -0.18237 14 Singlet-A 8.8587 139.96 0.0065 0.000 52 58 0.14501 53 58 0.21604 56 59 0.14136 56 60 0.59217 15 Singlet-A 8.8635 139.88 0.0134 0.000 53 57 0.11872 53 58 -0.36320 55 58 -0.18380 55 59 0.44183 56 60 0.23122 16 Singlet-A 8.8945 139.39 0.0022 0.000 50 58 -0.21669 51 58 -0.38956 52 57 -0.18354 52 58 0.39279 53 58 -0.15289 53 59 -0.13798 55 59 -0.14808 17 Singlet-A 8.9629 138.33 0.0207 0.000 49 57 0.18787 50 57 -0.12218 50 58 0.51444 50 59 0.12256 51 57 0.11128 51 58 -0.22090 52 58 0.14957 53 59 0.21650 18 Singlet-A 9.0039 137.70 0.0027 0.000 50 58 -0.27052 52 58 0.19164 52 59 0.19469 53 58 0.15178 53 59 0.48632 54 59 -0.21176 19 Singlet-A 9.0094 137.62 0.0051 0.000 52 59 0.37351 53 58 0.12255 54 59 0.54495 20 Singlet-A 9.0571 136.89 0.0037 0.000 49 57 -0.11228 50 58 0.11404 50 59 -0.13147 51 59 -0.12334 52 59 0.40488 53 59 -0.27825 54 59 -0.27092 55 60 -0.25839 PT4969.400S Fri May 5 11:17:05 2023 -24.65985 -24.65716 -24.65543 -19.16452 -19.13706 -19.13522 -19.13453 -19.13368 -19.12774 -19.12530 -19.11802 -6.87632 -1.21504 -1.17258 -1.16853 -1.06554 -1.03290 -1.02652 -1.02223 -1.01876 -1.01220 -1.00922 -0.99883 -0.59964 -0.58295 -0.55035 -0.54744 -0.54395 -0.54055 -0.53962 -0.53484 -0.53318 -0.52247 -0.51106 -0.50636 -0.44773 -0.43566 -0.43297 -0.43048 -0.42055 -0.41881 -0.40762 -0.40676 -0.40077 -0.39517 -0.38704 -0.38363 -0.38000 -0.37226 -0.33785 -0.33591 -0.33291 -0.33208 -0.32796 -0.32442 -0.31751 -0.00568 0.01511 0.02521 0.03211 0.05855 0.06254 0.07228 0.09065 0.09196 0.10191 0.11691 0.12296 0.13107 0.13318 0.13705 0.14040 0.15011 0.16026 0.16251 0.16536 0.16856 0.17545 0.17842 0.18441 0.18690 0.19240 0.20452 0.20576 0.21065 0.21857 0.22762 0.23292 0.23583 0.23831 0.24603 0.24984 0.25409 0.25891 0.26627 0.27076 0.27143 0.27783 0.28264 0.28574 0.29084 0.29485 0.30336 0.30758 0.31396 0.31628 0.32156 0.34106 0.34201 0.35272 0.36097 0.37516 0.38660 0.39866 0.41142 0.41816 0.42510 0.43239 0.45882 0.47012 0.47729 0.49803 0.50225 0.51229 0.51828 0.53286 0.53535 0.54311 0.56377 0.57146 0.57650 0.58106 0.58612 0.59387 0.60573 0.61940 0.62418 0.63707 0.64602 0.66449 0.68238 0.69536 0.72181 0.77339 0.93075 0.94544 0.95700 0.96018 0.96628 0.98222 0.99226 0.99677 1.00269 1.01390 1.02410 1.02878 1.03446 1.04137 1.06139 1.07391 1.08056 1.08708 1.09108 1.09372 1.10370 1.11410 1.11868 1.14573 1.15892 1.17031 1.21534 1.23871 1.24412 1.24978 1.27172 1.27819 1.28659 1.30336 1.31439 1.31600 1.32477 1.32775 1.33634 1.35045 1.35733 1.36412 1.37776 1.38307 1.39663 1.40316 1.40999 1.43152 1.43646 1.45023 1.45611 1.46825 1.46891 1.47320 1.49258 1.50051 1.53671 1.54086 1.54815 1.57616 1.59204 1.60003 1.62004 1.63923 1.64188 1.67411 1.67595 1.69539 1.70700 1.72986 1.74040 1.74779 1.76110 1.78674 1.80336 1.85247 1.87948 1.94944 1.99751 2.01380 2.01705 2.03237 2.03879 2.04505 2.06831 2.10918 2.19413 2.21048 2.21436 2.24290 2.27180 2.28486 2.30675 2.33581 2.35048 2.36870 2.38940 2.39820 2.42915 2.46915 2.57411 2.58944 2.59509 2.62044 2.64282 2.67618 2.69346 2.70313 2.71254 2.73185 2.75017 2.78452 2.81249 2.84385 2.90214 2.94054 3.07611 3.08733 3.09282 3.09432 3.10224 3.10459 3.11945 3.12959 3.14145 3.15499 3.15933 3.16400 3.19243 3.20408 3.24388 3.25864 3.28972 3.29502 3.30296 3.31461 3.32392 3.33669 3.35269 3.46204 3.59899 3.67432 3.69002 3.69890 3.70217 3.71996 3.73794 3.76832 3.79331 3.79945 3.81049 3.81957 3.83349 3.83679 3.88152 3.89002 3.89551 3.90463 3.91976 3.92761 3.92983 3.93909 3.94341 3.95401 3.96475 4.08196 4.23265 4.24758 4.38206 4.64360 4.65167 4.98426 4.99183 5.00272 5.01350 5.02021 5.03013 5.04745 5.10004 5.35369 5.38149 5.39283 5.39484 5.40591 5.44334 5.47002 5.55802 5.62192 5.62516 5.64323 5.66556 5.67784 5.68942 5.70301 5.78832 6.31266 6.33566 6.39149 6.40856 6.44766 6.46226 6.47901 6.62662 6.66355 14.54772 49.87142 49.87413 49.89167 49.89916 49.90837 49.92601 49.94348 49.97440 66.82008 66.83897 66.84841 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.977224 -0.421702 -0.429548 -0.416016 -0.924074 0.616194 0.584620 0.444357 0.328597 -0.798668 0.392782 -0.746867 0.320014 0.405103 0.447828 -0.783724 0.337173 -0.657585 0.322994 -0.765781 0.435806 0.329878 -0.641776 0.306805 0.326965 -0.721867 0.423344 0.307926 -0.00000 6.1042 1.4557 0.7854 6.3243 -46.9617 -96.1073 -74.1344 9.1892 -9.6045 5.7114 25.4394 -23.7061 -1.7333 9.1892 -9.6045 5.7114 34.1627 -5.9898 -7.5206 18.1084 19.8842 21.8538 30.3445 -2.8920 -8.6508 -7.8842 -1316.0418 -1393.9057 -512.2214 116.4428 -137.1525 94.3418 -21.0437 -36.4428 77.1246 -605.9742 -433.3390 -295.0806 -30.0304 -33.0490 46.2200 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-219 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/ CONF93 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5550372 RMSD=2.078e-09 PG=C01 [X(B1F3H16O8)] 0 0.7333434807 -1.1376176725 0.6114462021 0 2.0971773166 -0.9764168421 0.3091076969 0 -0.0029872636 -1.2292120837 -0.5895544469 0 0.5255400076 -2.3016467378 1.3722291284 0 0.2980552763 0.0302351761 1.4218592936 0 0.6278080387 0.9494995461 1.0988631766 0 -0.7281733947 0.080517827 1.5888139816 0 1.6526509511 1.4346313836 -2.2365280597 0 -1.2608372981 -2.6767834307 2.0320300589 0 -2.2077405377 0.0969321859 1.7528623354 0 -2.4737891427 0.1846090518 0.8078648791 0 1.1211202259 2.3228644258 0.6824219721 0 0.4775000389 2.9905031557 0.9533142462 0 -2.3724776826 -0.8453148821 1.9811346051 0 1.1547104625 2.3693804147 -0.3040079263 0 1.1988379119 2.2879222646 -2.033881575 0 1.7231750893 2.9797205096 -2.4566196864 0 -2.1980901445 -2.6224825707 2.2791437198 0 -2.2177043206 -2.8220556697 3.2237282686 0 -1.5586377285 2.5717862778 -2.0145074291 0 -0.5859973149 2.4691892827 -2.0891742062 0 -1.8710203542 2.6765293837 -2.9217288111 0 2.4643697215 -0.103407554 -2.3917856568 0 1.9459829683 -0.687754248 -2.9599195131 0 2.3787924256 -0.4841810324 -1.5023971509 0 -2.4785028575 0.172204329 -0.9855280894 0 -2.1806704556 1.0355613241 -1.3504134455 0 -1.6834831613 -0.3820676485 -1.010842524 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:.7333,-1.1376,.6114;2.0972,-.9764,.3091;-.003,-1.2292,-.5896;.5255,-2.3016,1.3722;.2981,.0302,1.4219;.6278,.9495,1.0989;-.7282,.0805,1.5888;1.6527,1.4346,-2.2365;-1.2608,-2.6768,2.032;-2.2077,.0969,1.7529;-2.4738,.1846,.8079;1.1211,2.3229,.6824;.4775,2.9905,.9533;-2.3725,-.8453,1.9811;1.1547,2.3694,-.304;1.1988,2.2879,-2.0339;1.7232,2.9797,-2.4566;-2.1981,-2.6225,2.2791;-2.2177,-2.8221,3.2237;-1.5586,2.5718,-2.0145;-.586,2.4692,-2.0892;-1.871,2.6765,-2.9217;2.4644,-.1034,-2.3918;1.946,-.6878,-2.9599;2.3788,-.4842,-1.5024;-2.4785,.1722,-.9855;-2.1807,1.0356,-1.3504;-1.6835,-.3821,-1.0108; 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/ CONF93 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 56 933.8836089865 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) -0.0286065408 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.406214 0.000000 1.411728 2.298302 0.000000 1.406036 2.314413 2.297401 0.000000 1.486649 2.342734 2.392200 2.343477 0.000000 2.145873 2.547923 2.827621 3.264221 1.028645 0.000000 2.138956 3.276792 2.643213 2.700632 1.040936 1.683409 0.000000 3.946207 3.534264 3.542559 5.315382 4.146210 3.522853 4.704805 0.000000 2.892032 4.139562 3.248131 1.940930 3.182830 4.193770 2.843041 6.603994 0.000000 3.387760 4.665707 3.479441 3.656349 2.528443 3.032313 1.488724 5.710280 2.944157 0.000000 3.474559 4.742412 3.171204 3.936490 2.843227 3.207747 1.915174 5.278105 3.340269 0.985642 0.000000 3.482864 3.460825 3.936850 4.713454 2.545654 1.517535 3.044594 3.097055 5.700144 4.145109 4.184644 0.000000 4.150146 4.332991 4.518552 5.308922 3.002486 2.051700 3.213335 3.738557 6.025245 4.027722 4.074838 0.966111 0.000000 3.406995 4.773958 3.517144 3.300026 2.865506 3.605756 1.927386 6.260071 2.143038 0.983400 1.564471 4.891752 4.887974 0.000000 3.648923 3.529662 3.790998 5.002411 3.030524 2.064397 3.516663 2.203709 6.062649 4.549815 4.378983 0.988097 1.557327 5.291238 0.000000 4.353018 4.117344 3.987568 5.754916 4.225010 3.454206 4.659392 0.987480 6.872404 5.544785 5.097807 2.717640 3.152346 6.220275 1.732353 0.000000 5.229270 4.841503 4.917386 6.632289 5.076714 4.238288 5.547974 1.562279 7.813344 6.440676 6.006997 3.263053 3.630354 7.148352 2.308550 0.965516 0.000000 3.685016 5.003988 3.871577 2.888527 3.742003 4.705084 3.153319 7.188858 0.970802 2.769888 3.181263 6.166290 6.357847 1.810399 6.544665 7.365690 8.317960 0.000000 4.286028 5.524455 4.688630 3.350263 4.208484 5.180407 3.649189 7.931799 1.535201 3.268644 3.865489 6.638990 6.797407 2.339978 7.125245 8.088702 9.025380 0.965637 0.000000 5.090038 5.599457 4.347198 6.290002 4.659979 4.135872 4.458701 3.413911 6.634051 4.554043 3.808136 3.810052 3.623416 5.320157 3.213882 2.772116 3.336491 6.769399 7.547649 0.000000 4.695004 4.982307 4.033229 5.998142 4.365478 3.734483 4.387888 2.470540 6.627275 4.797802 4.144382 3.258436 3.264894 5.544805 2.495365 1.794868 2.393311 6.899722 7.673765 0.980883 0.000000 5.814960 6.287202 4.917662 6.997415 5.529423 5.039041 5.328262 3.798430 7.319154 5.349720 4.525800 4.697647 4.542035 6.057468 4.012711 3.219211 3.636824 7.432064 8.253561 0.965197 1.545128 0.000000 3.617381 2.862132 3.256275 4.770652 4.388014 4.082426 5.106010 1.746011 6.330053 6.248748 5.891191 4.140274 4.970878 6.562618 3.491232 2.729125 3.171632 7.064124 7.800440 4.845987 4.001820 5.177306 0.000000 3.798358 3.285228 3.116134 4.836302 4.736155 4.570766 5.332198 2.261384 6.257755 6.330834 5.872955 4.796965 5.567712 6.564141 4.126264 3.204750 3.708548 6.954445 7.754291 4.878604 4.139494 5.088160 0.965900 0.000000 2.757320 1.898197 2.657297 3.873139 3.625654 3.447889 4.419017 2.179007 5.526897 5.654263 5.415915 3.772887 4.660350 5.902540 3.328262 3.059301 3.652258 6.310328 6.994977 5.010444 4.225717 5.483202 0.971249 1.533994 0.000000 3.818628 4.892061 2.872097 4.550080 3.677628 3.820738 3.114369 4.497239 4.324939 2.752773 1.793442 4.512725 4.521048 3.138100 4.300266 4.370142 5.263113 4.306621 5.172180 2.768202 3.174232 3.223283 5.146408 4.920755 4.928622 0.000000 4.130748 5.010194 3.232709 5.086582 3.852306 3.727454 3.414808 3.954593 5.105734 3.242233 2.338419 4.085510 4.024280 3.830626 3.741498 3.668326 4.499273 5.153181 5.983757 1.785478 2.268047 2.292966 4.894702 4.752851 4.808474 0.983479 0.000000 3.007279 4.048322 1.928524 3.774069 3.164574 3.400882 2.807991 3.991552 3.834504 2.853481 2.062378 4.248482 4.461165 3.105034 4.015647 4.059954 4.999721 4.013513 4.916353 3.122208 3.239898 3.611326 4.380564 4.131025 4.093182 0.969492 1.540187 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:-.8713,-1.2511,.0112;-.0512,-2.3676,.2526;-.426,-.5883,-1.1531;-2.2101,-1.6441,-.1628;-.8001,-.3594,1.1986;.1385,-.208,1.5914;-1.2651,.5634,1.0731;3.0235,-.7361,-.3601;-3.564,-.27,-.3772;-1.9223,1.8712,.801;-1.3485,2.1901,.0658;1.4977,.0145,2.2284;1.5145,.8819,2.6535;-2.7515,1.5676,.3682;2.1853,.0513,1.5197;3.2785,.0531,.1758;4.2068,-.0689,.4114;-4.0451,.5723,-.4153;-4.8003,.4538,.1747;2.4067,2.6214,-.3973;2.7569,1.7174,-.2479;2.9495,2.9875,-1.1064;2.4243,-2.1627,-1.1691;2.2159,-1.9508,-2.0882;1.5614,-2.3048,-.7467;-.187,2.2701,-1.2984;.7301,2.4255,-.9792;-.2325,1.3105,-1.4289; 0.6594320 0.4382010 0.3402707 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 612 RedAO= T EigKep= 4.50D-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= 678 678 678 678 678 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.561179581157 -936.598934613547 -0.037755032391 -936.599108333519 -0.000173719972 -936.599268762149 -0.000160428629 -936.599279260711 -0.000010498562 -936.599280162072 -0.000000901361 -936.599280199744 -0.000000037672 -936.599280211206 -0.000000011462 -936.599280211289 -0.000000000083 -936.599280211337 -0.000000000048 -936.599280211 10 9.333908491598e+02 -4.088218388838e+03 1.284361355995e+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. PT2341.500S Fri May 5 11:21:59 2023 -24.65775 -24.65518 -24.65320 -19.16224 -19.13672 -19.13487 -19.13422 -19.13338 -19.12732 -19.12513 -19.11775 -6.86574 -1.21102 -1.16931 -1.16528 -1.06314 -1.03192 -1.02527 -1.02098 -1.01764 -1.01093 -1.00812 -0.99757 -0.59608 -0.58057 -0.54853 -0.54530 -0.54234 -0.53919 -0.53836 -0.53333 -0.53212 -0.52066 -0.50837 -0.50353 -0.44698 -0.43463 -0.43172 -0.42988 -0.42034 -0.41831 -0.40703 -0.40615 -0.40032 -0.39496 -0.38681 -0.38285 -0.37989 -0.37166 -0.33786 -0.33588 -0.33301 -0.33221 -0.32808 -0.32471 -0.31763 -0.00610 0.01428 0.02443 0.03141 0.05687 0.06109 0.07042 0.08837 0.09017 0.09994 0.11452 0.12151 0.12943 0.13052 0.13483 0.13879 0.14834 0.15625 0.16057 0.16388 0.16591 0.17320 0.17654 0.18183 0.18237 0.18884 0.19657 0.20140 0.20796 0.21285 0.21988 0.22903 0.23024 0.23357 0.23798 0.24386 0.24471 0.25303 0.25727 0.26466 0.26698 0.27374 0.27597 0.27887 0.28236 0.29043 0.29551 0.29837 0.30613 0.30782 0.31210 0.32568 0.33343 0.34287 0.35119 0.36844 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3.62234 3.64011 3.70076 3.72117 3.72939 3.74630 3.79319 3.82198 3.84794 3.88241 3.89705 3.91043 4.01266 4.02289 4.02832 4.03577 4.04182 4.07855 4.11663 4.13034 4.13847 4.14644 4.16125 4.20036 4.22239 4.23349 4.25802 4.26491 4.27949 4.28756 4.30448 4.32532 4.34572 4.35972 4.36587 4.38354 4.43180 4.61657 4.62567 4.63208 4.63548 4.65174 4.65726 4.68319 4.69428 4.69571 4.72189 4.72672 4.73500 4.73687 4.76478 4.77307 4.78117 4.80141 4.81827 4.82946 4.84280 4.85655 4.88293 4.88308 4.89632 4.90608 4.91842 4.95199 4.97121 4.99445 5.01370 5.02181 5.03232 5.03993 5.05365 5.06056 5.08519 5.09495 5.10946 5.12223 5.13501 5.14858 5.16139 5.17112 5.19451 5.20996 5.21768 5.22399 5.26599 5.27017 5.27894 5.28451 5.29411 5.30175 5.30524 5.32644 5.33478 5.34085 5.35143 5.36007 5.38409 5.39289 5.39881 5.40709 5.42311 5.43624 5.44269 5.45861 5.46437 5.47034 5.48378 5.50050 5.51777 5.55578 5.56637 5.57625 5.58699 5.59140 5.60034 5.60607 5.61155 5.62275 5.64964 5.66883 5.67541 5.69176 5.69953 5.71105 5.71588 5.74373 5.75517 5.76316 5.77175 5.80818 5.83727 5.86247 5.89455 5.91943 5.92827 5.95826 6.09426 6.41502 6.46657 6.49217 6.53005 6.54933 6.59469 6.64183 6.64379 6.64879 6.67810 6.70463 6.72368 6.73527 6.73888 6.75885 6.78577 6.85380 6.90288 6.90852 6.94015 6.94211 6.95057 6.96508 6.98032 6.98990 6.99317 7.00481 7.01513 7.03462 7.04531 7.06024 7.07284 7.08188 7.11536 7.12560 7.16271 7.16632 7.22277 7.35710 7.37360 7.39181 7.44841 7.46302 7.65091 8.04684 8.05793 14.35669 14.37143 14.38066 14.38336 14.38604 14.39108 14.39294 14.40199 14.40767 14.41432 14.42042 14.42755 14.43224 14.43518 14.43986 14.45246 14.45603 14.46051 14.46670 14.47678 14.48973 14.49590 14.51650 14.58560 14.66259 14.66766 14.67081 14.67686 14.68399 14.69605 14.71662 14.77493 14.93603 15.04739 15.04902 15.05565 15.07200 15.07854 15.07980 15.09081 16.01201 19.33860 19.35323 19.36599 19.37481 19.38096 19.39366 19.41289 19.43561 19.45340 19.46564 19.52668 19.55778 19.57392 19.61055 19.63051 49.99830 50.00291 50.01580 50.03346 50.04104 50.06389 50.07446 50.13030 66.97810 67.06269 67.07732 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 1.275399 -0.441826 -0.488138 -0.456168 -1.217345 0.732445 0.695204 0.512261 0.388925 -0.927273 0.447642 -0.829413 0.295736 0.453609 0.520834 -0.811668 0.296649 -0.698499 0.294085 -0.814719 0.495470 0.306487 -0.671224 0.285312 0.351089 -0.834819 0.478804 0.361144 -0.00000 6.0006 1.5372 0.9005 6.2595 -46.8404 -94.5244 -73.4365 8.3784 -9.1680 5.5033 24.7600 -22.9240 -1.8361 8.3784 -9.1680 5.5033 34.0265 -4.1166 -6.6139 17.9616 19.6684 21.0702 29.2981 -2.5989 -8.3095 -7.2455 -1318.9585 -1376.5980 -507.8513 103.4546 -132.6114 91.5330 -21.8963 -34.8325 75.0499 -598.7501 -430.5207 -291.9648 -29.2977 -32.3377 43.5419 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-219 LAMSABHI 05-May-2023 0 Single Point 8h2O-BF3/ CONF93water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5992802 RMSD=2.445e-09 Dipole=0.4575302,2.0398444,-1.3017226 Quadrupole=-18.3450687,4.4879714,13.8570973,4.4677466,-5.5530076,-9.6157073 PG=C01 [X(B1F3H16O8)] 0 0.7333434807 -1.1376176725 0.6114462021 0 2.0971773166 -0.9764168421 0.3091076969 0 -0.0029872636 -1.2292120837 -0.5895544469 0 0.5255400076 -2.3016467378 1.3722291284 0 0.2980552763 0.0302351761 1.4218592936 0 0.6278080387 0.9494995461 1.0988631766 0 -0.7281733947 0.080517827 1.5888139816 0 1.6526509511 1.4346313836 -2.2365280597 0 -1.2608372981 -2.6767834307 2.0320300589 0 -2.2077405377 0.0969321859 1.7528623354 0 -2.4737891427 0.1846090518 0.8078648791 0 1.1211202259 2.3228644258 0.6824219721 0 0.4775000389 2.9905031557 0.9533142462 0 -2.3724776826 -0.8453148821 1.9811346051 0 1.1547104625 2.3693804147 -0.3040079263 0 1.1988379119 2.2879222646 -2.033881575 0 1.7231750893 2.9797205096 -2.4566196864 0 -2.1980901445 -2.6224825707 2.2791437198 0 -2.2177043206 -2.8220556697 3.2237282686 0 -1.5586377285 2.5717862778 -2.0145074291 0 -0.5859973149 2.4691892827 -2.0891742062 0 -1.8710203542 2.6765293837 -2.9217288111 0 2.4643697215 -0.103407554 -2.3917856568 0 1.9459829683 -0.687754248 -2.9599195131 0 2.3787924256 -0.4841810324 -1.5023971509 0 -2.4785028575 0.172204329 -0.9855280894 0 -2.1806704556 1.0355613241 -1.3504134455 0 -1.6834831613 -0.3820676485 -1.010842524