Gaussian 16 GINC-CIBELES17 LAMSABHI Optimization 5H2O-BF3/ CONF69 water EM64L-G16RevC.01 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 19 19 41 41 258 (5D, 7F) 6-311+G(d,p) 51 51 C1[X(BF3H10O5)] C1[X(BF3H10O5)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 147.8032096 0 1 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.0905,.6275,-.721;.5167,.687,1.8162;.1843,-.0865,2.2871;-2.6307,1.9724,1.8195;-2.6762,2.9344,1.81;1.5014,.5826,1.8093;-1.7304,1.7779,2.1042;-.0981,.3498,-.6099;.1495,.4854,.3824;-2.4728,1.1536,-.7469;-2.6083,1.4699,.1804;-3.0787,.4115,-.8515;3.1549,.3042,1.549;3.1306,-.0781,.6644;3.3932,-.4346,2.1199;.3462,-.9593,-1.2058;-.162,-1.0253,-2.4922;1.7391,-.9547,-1.2143;-.1169,-2.0281,-.4472; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5070963/Gau-9956.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5070963/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/water/CONF69 #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 5H2O-BF3/ CONF69 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 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 (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 1 1 2 2 2 4 4 4 6 8 8 10 10 13 13 16 16 16 8 10 3 6 9 5 7 11 13 9 16 11 12 14 15 17 18 19 1.0365 1.4792 0.9646 0.9903 1.4938 0.9632 0.9641 1.7145 1.6969 1.0316 1.5055 0.9891 0.9637 0.964 0.9636 1.3847 1.3929 1.39 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 6 5 5 7 1 1 9 1 1 11 6 6 14 8 8 8 17 17 18 2 2 2 4 4 4 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 6 9 9 7 11 11 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 105.1565 106.0002 102.9151 104.3917 106.4943 102.1804 107.326 118.2359 115.0937 103.0259 108.3913 105.1821 100.4428 106.0137 104.2333 107.5075 107.1418 110.7487 111.192 110.3667 109.8173 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A22 A23 A24 A25 A26 A27 A28 A29 8 2 2 4 8 2 2 4 1 6 9 11 1 6 9 11 10 13 8 10 10 13 8 10 7 16 4 2 7 16 4 2 -1 -1 -1 -1 -2 -2 -2 -2 173.5361 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 170.933 180.2301 172.711 176.4476 178.9966 179.6534 180.9648 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 3 3 6 6 3 3 9 9 5 5 7 7 9 9 16 16 1 1 1 9 9 9 2 2 2 2 2 2 2 2 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 10 10 10 10 10 10 10 10 16 16 16 16 16 16 1 16 1 16 14 15 14 15 1 12 1 12 11 12 11 12 17 18 19 17 18 19 80.8172 -53.2469 -169.0132 56.9226 95.2632 -12.0406 -13.7197 -121.0236 112.1539 -135.4652 3.7455 116.1264 3.3021 -107.4483 135.5476 24.7971 46.2849 165.8867 -74.3619 174.9479 -65.4503 54.3011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 267 A 258 A 404 267 541.0396250879 19 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= 258 RedAO= T EigKep= 2.66D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Berny optimization. local minimum Step number 25 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00252 0.00443 0.00495 0.00797 0.01328 0.01756 0.02061 0.02403 0.02756 0.03217 0.03728 0.03992 0.04403 0.05166 0.05704 0.06571 0.06781 0.07387 0.07501 0.08025 0.09185 0.09902 0.10771 0.11716 0.12379 0.12888 0.13738 0.14137 0.14941 0.16439 0.16745 0.21071 0.25056 0.25398 0.31815 0.40808 0.41836 0.43724 0.46481 0.47874 0.49369 0.51656 0.54523 0.54668 0.54795 0.54959 0.55491 0.59254 0.85499 1.73408 -1.17201068e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 1.93650 2.90732 1.82646 1.86750 2.98942 1.82442 1.84162 3.34287 3.32241 1.91643 2.83867 1.86682 1.82566 1.83570 1.82487 2.63451 2.66899 2.64581 1.84547 1.92468 1.70248 1.83545 1.93145 1.78760 1.86663 2.05459 2.00667 1.70511 1.94255 1.84781 1.69746 1.95225 1.83254 1.87761 1.86617 1.92867 1.93662 1.93799 1.91522 2.91614 2.84834 3.11876 2.92107 3.07816 3.09102 3.05794 3.24478 1.37449 -0.97599 -2.98576 0.94694 1.58145 -0.29027 -0.34352 -2.21524 1.74718 -2.57405 -0.16500 1.79695 0.37258 -1.52377 2.66280 0.76645 0.87802 2.95934 -1.24026 3.10240 -1.09947 0.98411 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00003 -0.00001 0.00000 -0.00001 -0.00002 -0.00000 0.00001 0.00001 0.00004 0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00004 -0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00005 -0.00039 0.00004 0.00005 -0.00022 0.00003 0.00004 0.00086 -0.00012 0.00004 0.00025 -0.00005 0.00001 0.00005 0.00002 0.00001 0.00024 -0.00000 -0.00003 0.00008 -0.00023 0.00005 -0.00010 0.00054 0.00006 -0.00005 -0.00009 0.00011 0.00032 0.00015 0.00018 0.00023 0.00002 0.00006 -0.00006 -0.00003 -0.00007 0.00011 -0.00002 0.00032 0.00036 -0.00020 -0.00076 0.00022 -0.00015 -0.00015 0.00024 -0.00005 -0.00001 -0.00013 -0.00010 0.00022 0.00001 0.00014 -0.00007 0.00039 0.00062 0.00022 0.00045 0.00024 -0.00009 0.00011 -0.00022 0.00032 0.00025 0.00017 0.00028 0.00020 0.00012 0.00003 -0.00012 -0.00002 -0.00001 0.00014 -0.00001 -0.00002 0.00012 -0.00023 -0.00002 -0.00018 -0.00003 -0.00001 -0.00002 -0.00000 0.00005 -0.00004 0.00003 0.00006 0.00011 0.00017 -0.00002 0.00000 0.00011 -0.00004 -0.00007 -0.00004 0.00021 0.00003 -0.00002 0.00009 0.00029 -0.00002 -0.00003 0.00003 -0.00001 0.00004 -0.00004 0.00001 -0.00013 -0.00008 -0.00001 0.00013 -0.00001 0.00012 -0.00015 0.00039 -0.00045 -0.00035 -0.00026 -0.00016 0.00027 0.00022 0.00010 0.00005 -0.00006 0.00009 -0.00007 0.00008 0.00002 -0.00005 -0.00014 -0.00021 -0.00013 -0.00008 -0.00006 -0.00030 -0.00025 -0.00023 0.00008 -0.00051 0.00002 0.00004 -0.00008 0.00001 0.00003 0.00098 -0.00035 0.00002 0.00007 -0.00009 -0.00000 0.00003 0.00001 0.00006 0.00020 0.00002 0.00003 0.00020 -0.00006 0.00003 -0.00009 0.00066 0.00002 -0.00012 -0.00013 0.00032 0.00035 0.00013 0.00027 0.00053 -0.00001 0.00003 -0.00003 -0.00004 -0.00003 0.00007 -0.00001 0.00020 0.00028 -0.00022 -0.00064 0.00021 -0.00003 -0.00030 0.00063 -0.00050 -0.00036 -0.00040 -0.00026 0.00049 0.00023 0.00024 -0.00002 0.00033 0.00071 0.00015 0.00052 0.00026 -0.00014 -0.00003 -0.00043 0.00019 0.00016 0.00011 -0.00002 -0.00006 -0.00011 1.93658 2.90681 1.82648 1.86755 2.98935 1.82443 1.84164 3.34385 3.32206 1.91646 2.83873 1.86673 1.82566 1.83574 1.82488 2.63457 2.66920 2.64584 1.84550 1.92487 1.70242 1.83547 1.93136 1.78826 1.86665 2.05447 2.00654 1.70543 1.94289 1.84794 1.69773 1.95278 1.83253 1.87765 1.86614 1.92864 1.93660 1.93807 1.91521 2.91634 2.84862 3.11854 2.92043 3.07837 3.09099 3.05764 3.24541 1.37399 -0.97636 -2.98616 0.94668 1.58194 -0.29004 -0.34329 -2.21526 1.74751 -2.57334 -0.16486 1.79748 0.37284 -1.52391 2.66277 0.76602 0.87822 2.95950 -1.24016 3.10238 -1.09953 0.98400 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000011 0.001395 0.000422 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.813103e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 4 4 4 6 8 8 10 10 13 13 16 16 16 8 10 3 6 9 5 7 11 13 9 16 11 12 14 15 17 18 19 1.0248 1.5385 0.9665 0.9882 1.5819 0.9654 0.9745 1.769 1.7581 1.0141 1.5022 0.9879 0.9661 0.9714 0.9657 1.3941 1.4124 1.4001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 6 5 5 7 1 1 9 1 1 11 6 6 14 8 8 8 17 17 18 2 2 2 4 4 4 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 6 9 9 7 11 11 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 105.7379 110.2758 97.545 105.1633 110.6641 102.4221 106.9503 117.7193 114.9737 97.6955 111.2996 105.8718 97.2572 111.8558 104.997 107.5794 106.9235 110.5048 110.9604 111.0389 109.734 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A22 A23 A24 A25 A26 A27 A28 8 2 2 4 8 2 2 1 6 9 11 1 6 9 10 13 8 10 10 13 8 7 16 4 2 7 16 4 -1 -1 -1 -1 -2 -2 -2 167.0826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 163.1979 178.6917 167.3649 176.3654 177.1024 175.2068 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 3 3 6 6 3 3 9 9 5 5 7 7 9 9 16 16 1 1 1 9 9 2 2 2 2 2 2 2 2 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 10 10 10 10 10 10 10 10 16 16 16 16 16 1 16 1 16 14 15 14 15 1 12 1 12 11 12 11 12 17 18 19 17 18 78.7523 -55.9203 -171.0717 54.2557 90.6105 -16.6311 -19.6825 -126.9241 100.1061 -147.4821 -9.4541 102.9577 21.3475 -87.3055 152.5672 43.9142 50.307 169.5578 -71.0619 177.7543 -62.995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0168525888 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 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.0905,.6275,-.721;.5166,.687,1.8162;.1843,-.0865,2.2871;-2.6307,1.9724,1.8195;-2.6762,2.9344,1.81;1.5014,.5826,1.8093;-1.7304,1.7779,2.1042;-.0981,.3499,-.6099;.1495,.4854,.3824;-2.4728,1.1536,-.7469;-2.6083,1.4699,.1804;-3.0787,.4115,-.8515;3.1549,.3042,1.549;3.1306,-.0781,.6644;3.3932,-.4346,2.1199;.3462,-.9593,-1.2058;-.162,-1.0253,-2.4922;1.7391,-.9547,-1.2143;-.1169,-2.0281,-.4472; 0.000000 3.004031 0.000000 3.344217 0.964585 0.000000 3.261157 3.399674 3.518751 0.000000 3.773914 3.904508 4.187598 0.963185 0.000000 3.622519 0.990254 1.552580 4.359496 4.794059 0.000000 3.116852 2.514364 2.678674 0.964063 1.522739 3.458277 0.000000 1.036499 2.525353 2.943189 3.866296 4.379754 2.909456 3.474136 0.000000 1.665956 1.493762 1.988986 3.464951 4.002570 1.968033 2.858175 1.031606 0.000000 1.479211 3.965319 4.219328 2.698453 3.122558 4.759616 3.011562 2.510739 2.932249 0.000000 1.955977 3.613024 3.828690 1.714535 2.192053 4.508860 2.136949 2.860067 2.935212 0.989072 0.000000 2.004105 4.485408 4.554737 3.125934 3.689308 5.299615 3.524371 2.990969 3.456730 0.963748 1.551240 0.000000 4.825094 2.679258 3.085744 6.027359 6.402199 1.696922 5.132838 3.904496 3.229000 6.137071 6.037097 6.680692 0.000000 4.498364 2.957163 3.363591 6.223422 6.641278 2.098050 5.398769 3.497359 3.046970 5.908189 5.963675 6.410361 0.963990 0.000000 5.413183 3.102356 3.232015 6.493874 6.948635 2.170278 5.580857 4.500666 3.792980 6.719382 6.588335 7.171453 0.963554 1.521338 0.000000 2.194841 3.445542 3.603892 5.158415 5.778526 3.578067 4.770801 1.505490 2.155928 3.552739 4.068398 3.706032 4.132055 3.467951 4.540822 0.000000 2.594387 4.685565 4.882857 5.802670 6.364697 4.884137 5.607510 2.331994 3.262221 3.624008 4.399208 3.641855 5.394487 4.658563 5.853121 1.384712 0.000000 3.279313 3.657034 3.928242 6.071854 6.615692 3.400346 5.524246 2.332997 2.674007 4.733280 5.169555 5.020909 3.350419 2.496845 3.758093 1.392922 2.291759 0.000000 2.841691 3.591104 3.367019 5.240322 6.022606 3.811320 4.857830 2.383559 2.660173 3.970297 4.340149 3.858393 4.486511 3.947660 4.631353 1.390011 2.278004 2.277099 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.0287,-.8481,-.4805;-.3546,1.9853,.2558;-.3701,1.9554,1.2198;-3.6118,1.012,.2285;-4.12,1.3161,-.5311;.5198,2.3879,.0233;-2.8369,1.5853,.2435;-.0925,-.4047,-.5167;-.2017,.5702,-.1977;-2.4335,-1.3112,-.4756;-2.9347,-.5001,-.2126;-2.548,-1.9272,.2567;2.1011,2.8237,-.4116;2.4907,1.9528,-.5494;2.5193,3.1455,.3946;1.0709,-1.147,.0851;1.0024,-2.4575,-.3568;2.2325,-.5238,-.3649;1.0191,-1.1012,1.4734; 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0.000000 3.060426 0.000000 3.473790 0.966520 0.000000 3.117974 2.873374 3.254388 0.000000 3.607250 3.388974 3.935448 0.965441 0.000000 3.596985 0.988241 1.558501 3.749154 4.128952 0.000000 2.907700 1.923290 2.399464 0.974541 1.540783 2.782458 0.000000 1.024752 2.594021 3.090177 3.531808 3.976647 2.886495 3.044116 0.000000 1.638458 1.581936 2.120466 3.049964 3.562940 1.972228 2.357518 1.014133 0.000000 1.538486 3.954857 4.274788 2.738863 3.213031 4.704563 3.028491 2.546403 2.906026 0.000000 1.936461 3.478875 3.818760 1.768972 2.294928 4.317512 2.195603 2.771084 2.796721 0.987878 0.000000 2.092866 4.357501 4.475152 3.206874 3.836102 5.161608 3.526365 3.072126 3.385473 0.966097 1.559253 0.000000 4.579539 2.718445 3.163323 5.357559 5.607196 1.758145 4.416196 3.630900 3.065098 5.934248 5.726687 6.448635 0.000000 4.100225 2.907534 3.332125 5.452512 5.761510 2.113341 4.562925 3.091966 2.750697 5.561141 5.512872 6.046579 0.971413 0.000000 5.307502 3.247635 3.447062 6.041287 6.359433 2.299500 5.077237 4.362327 3.759906 6.665397 6.455117 7.092787 0.965678 1.536770 0.000000 2.176836 3.534001 3.801816 4.961828 5.467188 3.566162 4.427916 1.502158 2.138060 3.631866 4.074428 3.909827 3.780124 2.957984 4.319193 0.000000 2.609331 4.778982 5.102435 5.699769 6.123355 4.862493 5.342371 2.337747 3.253020 3.780374 4.477696 4.039079 4.984509 4.115385 5.567661 1.394122 0.000000 3.281981 3.687100 4.041961 5.668300 6.065078 3.329882 4.968928 2.342315 2.650521 4.814284 5.109063 5.208372 2.876944 1.925651 3.358105 1.412370 2.312377 0.000000 2.804941 3.731745 3.633145 5.284745 5.975509 3.872673 4.754984 2.385414 2.662737 4.015287 4.426233 3.973784 4.274114 3.533798 4.570887 1.400104 2.303334 2.300105 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.8598,-1.1188,-.2866;-.9132,1.8329,.52;-.8898,1.8688,1.4856;-3.4425,.618,-.099;-3.8004,.8581,-.9629;-.1428,2.3704,.2131;-2.6402,1.1616,.0046;-.0892,-.4515,-.3918;-.4006,.4256,.0111;-2.2202,-1.8312,-.192;-2.7876,-1.025,-.1292;-2.3182,-2.2897,.6527;1.4143,2.853,-.4454;1.8278,1.974,-.4396;1.926,3.374,.1865;1.2814,-.8942,.0346;1.5301,-2.1287,-.5634;2.191,.083,-.4266;1.3549,-.9874,1.4296; 1.1092058 0.8299567 0.5384537 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 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= 258 RedAO= T EigKep= 2.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 -2.12009265e+00 3.06266937e+00 9.48914979e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 5 9 9 9 0.004013938 -0.002245947 -0.000643363 -0.001047561 0.002186192 0.001933622 -0.001120661 -0.001073941 0.001644312 -0.002068862 -0.001544240 -0.000732100 -0.000678282 0.003521242 0.000508100 -0.000163906 -0.000265184 0.000302786 0.004157954 -0.001663422 0.001397959 -0.000483777 0.001626615 0.000746723 -0.000468876 -0.000852078 -0.003283943 -0.001782315 0.001353803 -0.000613602 -0.000339239 0.000286227 0.000343350 -0.002026499 -0.001813050 -0.001277844 0.000521896 0.002494270 0.001097301 -0.000297001 -0.001337009 -0.004609431 0.001484697 -0.001980306 0.002245042 -0.001529654 0.008023582 0.003456179 -0.004070759 0.000068562 -0.010376024 0.009944374 0.000444318 0.001024953 -0.004045468 -0.007229634 0.006835979 0.010376024 0.003159781 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -707.106030754744 -707.106031793672 -0.000001038928 -707.106031782963 0.000000010709 -707.106031813142 -0.000000030179 -707.106031813469 -0.000000000326 -707.106031813478 -0.000000000010 -707.106031813 6 7.048357361902e+02 -2.775216560693e+03 8.146642829492e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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) PT7978.800S Fri Apr 21 22:32:12 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.585279 -0.783596 0.313589 -0.659023 0.327136 0.480273 0.354140 -0.936900 0.588524 -0.747785 0.447881 0.326573 -0.617438 0.325288 0.316255 0.975705 -0.426904 -0.445213 -0.423784 -0.00000 -24.65422 -24.64946 -24.64715 -19.17035 -19.14279 -19.13800 -19.13605 -19.13237 -6.87135 -1.20833 -1.16576 -1.16172 -1.07099 -1.03378 -1.02802 -1.01957 -1.01260 -0.59943 -0.58533 -0.55371 -0.54745 -0.54261 -0.53588 -0.52947 -0.51013 -0.50116 -0.44165 -0.42993 -0.42438 -0.41915 -0.41622 -0.40945 -0.40119 -0.39340 -0.38905 -0.37622 -0.36993 -0.34541 -0.33802 -0.33097 -0.32937 -0.00468 0.02132 0.02521 0.03675 0.06339 0.07384 0.08762 0.10425 0.12165 0.12474 0.14179 0.14476 0.15027 0.15528 0.15998 0.16409 0.17786 0.19061 0.19767 0.20302 0.20608 0.21453 0.21749 0.22994 0.23512 0.24504 0.25058 0.25435 0.25727 0.26875 0.27206 0.27595 0.28638 0.28793 0.29477 0.30469 0.31788 0.32515 0.32709 0.33878 0.34553 0.35601 0.37699 0.39708 0.40228 0.42679 0.43325 0.44789 0.48552 0.48792 0.50508 0.51353 0.52361 0.53488 0.55008 0.56669 0.57798 0.58497 0.60954 0.61557 0.63621 0.68047 0.69356 0.75875 0.91555 0.92209 0.94006 0.96514 0.97430 0.98285 0.99548 0.99907 1.01166 1.04192 1.05378 1.07376 1.07938 1.08141 1.09751 1.11064 1.15615 1.22875 1.25531 1.26312 1.27413 1.28758 1.30057 1.30818 1.32469 1.34028 1.35097 1.35516 1.36721 1.37517 1.38086 1.39075 1.40879 1.41315 1.42632 1.43607 1.44718 1.44786 1.46001 1.48784 1.52805 1.55284 1.55761 1.59555 1.61218 1.62227 1.63622 1.69260 1.72654 1.74710 1.76993 1.83785 1.86316 1.93812 1.94825 2.00656 2.01426 2.01795 2.02385 2.04135 2.05785 2.19083 2.22799 2.28155 2.30777 2.31783 2.33369 2.36825 2.38076 2.41953 2.57059 2.57875 2.62820 2.67701 2.70398 2.72349 2.73323 2.76487 2.81539 2.88722 3.08315 3.08847 3.09241 3.10204 3.12426 3.15060 3.15683 3.18291 3.20600 3.26597 3.29537 3.30829 3.32288 3.34059 3.45991 3.62395 3.67325 3.69331 3.71062 3.76978 3.77230 3.79331 3.80040 3.80367 3.82729 3.83586 3.86666 3.88046 3.88870 3.89962 3.91615 3.94313 3.96072 3.97135 4.08363 4.23816 4.25557 4.38618 4.63386 4.64439 4.98078 4.98638 4.99143 5.02861 5.06635 5.35302 5.37512 5.38481 5.44741 5.52303 5.61083 5.63228 5.64263 5.65563 5.73044 6.27977 6.29225 6.33103 6.36291 6.38925 6.43085 6.43604 6.56950 6.62611 14.54003 49.86328 49.87218 49.89018 49.91270 49.94565 66.81619 66.83013 66.83499 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.569095 -0.769337 0.324443 -0.698907 0.321810 0.447098 0.393987 -0.867835 0.555630 -0.734342 0.425578 0.327612 -0.658845 0.337552 0.321059 0.985117 -0.417405 -0.447267 -0.415041 -0.00000 -2.25728806e+00 2.38537012e+00 1.18326444e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.7375 6.0630 3.0076 8.8726 -56.3819 -53.0039 -54.9882 10.2945 3.5110 2.7112 -1.5906 1.7875 -0.1968 10.2945 3.5110 2.7112 -9.0359 31.0854 4.3183 1.0611 22.4065 -12.0472 -17.4378 8.6480 37.1262 23.1637 -1204.3216 -835.0140 -158.6232 39.3026 103.5421 89.4246 39.4511 -4.6827 18.2919 -307.8394 -207.2106 -174.5074 -36.5279 10.2184 -8.0800 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -707.1060318 7.461E-9 2.045E-5 4.320412,-0.83593,-3.4844819,-2.5692572,5.1196197,-4.7417803 C01 [X(B1F3H10O5)] -0.7197319 0.8114229 3.3179864 -0.000013480 0.000002428 0.000000166 0.000015213 -0.000000712 0.000002342 0.000004516 -0.000002496 -0.000002361 -0.000001576 -0.000027299 0.000020040 -0.000024550 -0.000017670 0.000006698 0.000014512 0.000017721 -0.000007828 -0.000000590 -0.000005663 0.000027368 -0.000001520 0.000005831 -0.000015249 -0.000008743 -0.000011774 -0.000005234 0.000021112 -0.000041981 0.000053718 -0.000039525 -0.000032292 -0.000044186 -0.000011377 -0.000019127 0.000001689 -0.000019861 0.000032788 0.000009361 0.000009462 0.000023841 -0.000016489 0.000024163 0.000028722 -0.000017567 -0.000000689 0.000025124 0.000025699 -0.000008815 0.000009430 -0.000040090 0.000029671 0.000026831 -0.000003128 0.000012078 -0.000013704 0.000005050 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.1641,.4903,-.724;.2225,.571,2.0031;-.0527,-.217,2.4903;-2.1769,2.1279,1.7284;-2.0288,3.0774,1.6363;1.2099,.5393,1.9778;-1.2952,1.7474,1.8946;-.1678,.3257,-.5496;-.0313,.3743,.4541;-2.6271,.9662,-.7107;-2.6137,1.4103,.1717;-3.2373,.2224,-.6229;2.8726,.3616,1.4348;2.6794,-.0737,.5881;3.3511,-.2989,1.9518;.4731,-.8557,-1.2204;.1482,-.7983,-2.5749;1.8669,-.7307,-1.0294;.0224,-2.0501,-.6455; Gaussian 16 GINC-CIBELES17 LAMSABHI Optimization 5H2O-BF3/ CONF69 water EM64L-G16RevC.01 51 C1[X(BF3H10O5)] 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 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.1641,.4903,-.724;.2225,.571,2.0031;-.0527,-.217,2.4903;-2.1769,2.1279,1.7284;-2.0288,3.0774,1.6363;1.2099,.5393,1.9778;-1.2952,1.7474,1.8946;-.1678,.3257,-.5496;-.0313,.3743,.4541;-2.6271,.9662,-.7107;-2.6137,1.4103,.1717;-3.2373,.2224,-.6229;2.8726,.3616,1.4348;2.6794,-.0737,.5881;3.3511,-.2989,1.9518;.4731,-.8557,-1.2204;.1482,-.7983,-2.5749;1.8669,-.7307,-1.0294;.0224,-2.0501,-.6455; Optimization 5H2O-BF3/ CONF69 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 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/water/CONF69/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 4 4 4 6 8 8 10 10 13 13 16 16 16 8 10 3 6 9 5 7 11 13 9 16 11 12 14 15 17 18 19 1.0248 1.5385 0.9665 0.9882 1.5819 0.9654 0.9745 1.769 1.7581 1.0141 1.5022 0.9879 0.9661 0.9714 0.9657 1.3941 1.4124 1.4001 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 6 5 5 7 1 1 9 1 1 11 6 6 14 8 8 8 17 17 18 2 2 2 4 4 4 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 6 9 9 7 11 11 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 105.7379 110.2758 97.545 105.1633 110.6641 102.4221 106.9503 117.7193 114.9737 97.6955 111.2996 105.8718 97.2572 111.8558 104.997 107.5794 106.9235 110.5048 110.9604 111.0389 109.734 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A22 A23 A24 A25 A26 A27 A28 A29 8 2 2 4 8 2 2 4 1 6 9 11 1 6 9 11 10 13 8 10 10 13 8 10 7 16 4 2 7 16 4 2 -1 -1 -1 -1 -2 -2 -2 -2 167.0826 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 163.1979 178.6917 167.3649 176.3654 177.1024 175.2068 185.912 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 3 3 6 6 3 3 9 9 5 5 7 7 9 9 16 16 1 1 1 9 9 9 2 2 2 2 2 2 2 2 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 10 10 10 10 10 10 10 10 16 16 16 16 16 16 1 16 1 16 14 15 14 15 1 12 1 12 11 12 11 12 17 18 19 17 18 19 78.7523 -55.9203 -171.0717 54.2557 90.6105 -16.6311 -19.6825 -126.9241 100.1061 -147.4821 -9.4541 102.9577 21.3475 -87.3055 152.5672 43.9142 50.307 169.5578 -71.0619 177.7543 -62.995 56.3853 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00085 0.00159 0.00224 0.00334 0.00392 0.00645 0.00926 0.00953 0.01082 0.01140 0.01196 0.01284 0.01368 0.01900 0.02249 0.02393 0.02543 0.02782 0.03110 0.03258 0.03618 0.04458 0.05192 0.06036 0.06814 0.07276 0.07478 0.08541 0.09321 0.09933 0.10506 0.11485 0.14121 0.17910 0.19439 0.27391 0.29035 0.32611 0.35047 0.37269 0.39753 0.43920 0.44957 0.47248 0.48933 0.51991 0.52304 0.52379 0.52579 0.53051 0.94210 Angle between quadratic step and forces= 56.08 degrees. 1 2 3 0.00076675 0.00000112 0.00000000 0.00000061 0.00000027 0.00000027 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 1.93650 2.90732 1.82646 1.86750 2.98942 1.82442 1.84162 3.34287 3.32241 1.91643 2.83867 1.86682 1.82566 1.83570 1.82487 2.63451 2.66899 2.64581 1.84547 1.92468 1.70248 1.83545 1.93145 1.78760 1.86663 2.05459 2.00667 1.70511 1.94255 1.84781 1.69746 1.95225 1.83254 1.87761 1.86617 1.92867 1.93662 1.93799 1.91522 2.91614 2.84834 3.11876 2.92107 3.07816 3.09102 3.05794 3.24478 1.37449 -0.97599 -2.98576 0.94694 1.58145 -0.29027 -0.34352 -2.21524 1.74718 -2.57405 -0.16500 1.79695 0.37258 -1.52377 2.66280 0.76645 0.87802 2.95934 -1.24026 3.10240 -1.09947 0.98411 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00003 -0.00001 0.00000 -0.00001 -0.00002 -0.00000 0.00001 0.00001 0.00004 0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00004 -0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00015 -0.00096 -0.00000 0.00004 0.00026 0.00000 -0.00001 0.00222 -0.00094 -0.00001 -0.00010 -0.00023 -0.00001 0.00001 0.00001 0.00014 0.00008 0.00007 0.00008 -0.00018 0.00030 -0.00001 -0.00056 0.00089 -0.00007 -0.00010 -0.00027 0.00072 0.00125 0.00018 0.00044 0.00217 0.00001 0.00002 0.00004 0.00001 -0.00002 -0.00003 -0.00001 0.00027 0.00024 0.00021 -0.00139 0.00001 -0.00052 -0.00001 0.00076 -0.00136 -0.00092 -0.00121 -0.00077 0.00028 -0.00038 0.00031 -0.00035 -0.00013 0.00123 -0.00015 0.00121 0.00025 -0.00061 -0.00026 -0.00111 0.00022 0.00022 0.00024 -0.00027 -0.00027 -0.00025 0.00015 -0.00096 -0.00000 0.00004 0.00026 0.00000 -0.00001 0.00222 -0.00094 -0.00001 -0.00010 -0.00023 -0.00001 0.00001 0.00001 0.00014 0.00008 0.00007 0.00008 -0.00018 0.00030 -0.00001 -0.00056 0.00089 -0.00007 -0.00010 -0.00027 0.00072 0.00125 0.00018 0.00044 0.00217 0.00000 0.00002 0.00004 0.00001 -0.00002 -0.00003 -0.00001 0.00027 0.00024 0.00021 -0.00139 0.00001 -0.00052 -0.00001 0.00076 -0.00136 -0.00092 -0.00121 -0.00077 0.00028 -0.00038 0.00031 -0.00035 -0.00013 0.00123 -0.00015 0.00121 0.00025 -0.00061 -0.00026 -0.00111 0.00022 0.00022 0.00024 -0.00027 -0.00027 -0.00025 1.93665 2.90636 1.82646 1.86754 2.98968 1.82442 1.84161 3.34509 3.32148 1.91642 2.83857 1.86659 1.82565 1.83572 1.82487 2.63465 2.66907 2.64588 1.84555 1.92450 1.70278 1.83543 1.93090 1.78849 1.86656 2.05449 2.00640 1.70582 1.94380 1.84799 1.69789 1.95443 1.83255 1.87763 1.86621 1.92868 1.93660 1.93796 1.91521 2.91641 2.84858 3.11897 2.91968 3.07817 3.09050 3.05793 3.24554 1.37312 -0.97691 -2.98697 0.94617 1.58173 -0.29065 -0.34321 -2.21559 1.74705 -2.57282 -0.16515 1.79816 0.37283 -1.52438 2.66254 0.76533 0.87824 2.95956 -1.24002 3.10213 -1.09974 0.98386 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000011 0.002910 0.000767 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.405323e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 548.6180838633 19 19 19 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) -0.0177091466 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.060426 0.000000 3.473790 0.966520 0.000000 3.117974 2.873374 3.254388 0.000000 3.607250 3.388974 3.935448 0.965441 0.000000 3.596985 0.988241 1.558501 3.749154 4.128952 0.000000 2.907700 1.923290 2.399464 0.974541 1.540783 2.782458 0.000000 1.024752 2.594021 3.090177 3.531808 3.976647 2.886495 3.044116 0.000000 1.638458 1.581936 2.120466 3.049964 3.562940 1.972228 2.357518 1.014133 0.000000 1.538486 3.954857 4.274788 2.738863 3.213031 4.704563 3.028491 2.546403 2.906026 0.000000 1.936461 3.478875 3.818760 1.768972 2.294928 4.317512 2.195603 2.771084 2.796721 0.987878 0.000000 2.092866 4.357501 4.475152 3.206874 3.836102 5.161608 3.526365 3.072126 3.385473 0.966097 1.559253 0.000000 4.579539 2.718445 3.163323 5.357559 5.607196 1.758145 4.416196 3.630900 3.065098 5.934248 5.726687 6.448635 0.000000 4.100225 2.907534 3.332125 5.452512 5.761510 2.113341 4.562925 3.091966 2.750697 5.561141 5.512872 6.046579 0.971413 0.000000 5.307502 3.247635 3.447062 6.041287 6.359433 2.299500 5.077237 4.362327 3.759906 6.665397 6.455117 7.092787 0.965678 1.536770 0.000000 2.176836 3.534001 3.801816 4.961828 5.467188 3.566162 4.427916 1.502158 2.138060 3.631866 4.074428 3.909827 3.780124 2.957984 4.319193 0.000000 2.609331 4.778982 5.102435 5.699769 6.123355 4.862493 5.342371 2.337747 3.253020 3.780374 4.477696 4.039079 4.984509 4.115385 5.567661 1.394122 0.000000 3.281981 3.687100 4.041961 5.668300 6.065078 3.329882 4.968928 2.342315 2.650521 4.814284 5.109063 5.208372 2.876944 1.925651 3.358105 1.412370 2.312377 0.000000 2.804941 3.731745 3.633145 5.284745 5.975509 3.872673 4.754984 2.385414 2.662737 4.015287 4.426233 3.973784 4.274114 3.533798 4.570887 1.400104 2.303334 2.300105 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.8598,-1.1188,-.2866;-.9132,1.8329,.52;-.8898,1.8688,1.4856;-3.4425,.618,-.099;-3.8004,.8581,-.9629;-.1428,2.3704,.2131;-2.6402,1.1616,.0046;-.0892,-.4515,-.3918;-.4006,.4256,.0111;-2.2202,-1.8312,-.192;-2.7876,-1.025,-.1292;-2.3182,-2.2897,.6527;1.4143,2.853,-.4454;1.8278,1.974,-.4396;1.926,3.374,.1865;1.2814,-.8942,.0346;1.5301,-2.1287,-.5634;2.191,.083,-.4266;1.3549,-.9874,1.4296; 1.1092058 0.8299567 0.5384537 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= 258 RedAO= T EigKep= 2.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.106031813479 -707.106031813 1 7.048357295159e+02 -2.775216543490e+03 8.146642724208e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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= 19. Will process 20 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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. 5915 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=567798919. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.48D-14 1.67D-09 XBig12= 2.67D+01 9.35D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.48D-14 1.67D-09 XBig12= 1.82D+00 1.65D-01. 57 vectors produced by pass 2 Test12= 1.48D-14 1.67D-09 XBig12= 3.55D-02 2.63D-02. 57 vectors produced by pass 3 Test12= 1.48D-14 1.67D-09 XBig12= 7.81D-05 9.01D-04. 57 vectors produced by pass 4 Test12= 1.48D-14 1.67D-09 XBig12= 1.28D-07 4.28D-05. 35 vectors produced by pass 5 Test12= 1.48D-14 1.67D-09 XBig12= 1.81D-10 1.31D-06. 5 vectors produced by pass 6 Test12= 1.48D-14 1.67D-09 XBig12= 1.72D-13 3.77D-08. 2 vectors produced by pass 7 Test12= 1.48D-14 1.67D-09 XBig12= 2.01D-16 1.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 327 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 70.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 71.940 1.845 73.975 -0.865 0.832 64.927 66.813 1.907 69.774 -0.525 0.683 63.203 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2497.100S Fri Apr 21 22:37:26 2023 -24.65422 -24.64946 -24.64715 -19.17035 -19.14280 -19.13800 -19.13605 -19.13237 -6.87135 -1.20833 -1.16576 -1.16172 -1.07099 -1.03378 -1.02802 -1.01957 -1.01260 -0.59943 -0.58533 -0.55371 -0.54745 -0.54261 -0.53588 -0.52947 -0.51013 -0.50116 -0.44165 -0.42993 -0.42438 -0.41915 -0.41622 -0.40945 -0.40119 -0.39340 -0.38905 -0.37622 -0.36993 -0.34541 -0.33802 -0.33097 -0.32937 -0.00468 0.02132 0.02521 0.03675 0.06339 0.07384 0.08762 0.10425 0.12165 0.12474 0.14179 0.14476 0.15027 0.15528 0.15998 0.16409 0.17786 0.19061 0.19767 0.20302 0.20608 0.21453 0.21749 0.22994 0.23512 0.24504 0.25058 0.25435 0.25727 0.26875 0.27206 0.27595 0.28638 0.28793 0.29477 0.30469 0.31788 0.32515 0.32709 0.33878 0.34553 0.35601 0.37699 0.39708 0.40228 0.42679 0.43325 0.44789 0.48552 0.48792 0.50508 0.51353 0.52361 0.53488 0.55008 0.56669 0.57798 0.58497 0.60954 0.61557 0.63621 0.68047 0.69356 0.75875 0.91555 0.92209 0.94006 0.96514 0.97430 0.98285 0.99548 0.99907 1.01166 1.04192 1.05378 1.07376 1.07938 1.08141 1.09751 1.11064 1.15615 1.22875 1.25531 1.26312 1.27413 1.28758 1.30057 1.30818 1.32469 1.34028 1.35097 1.35516 1.36721 1.37517 1.38086 1.39075 1.40879 1.41315 1.42632 1.43607 1.44718 1.44786 1.46001 1.48784 1.52805 1.55284 1.55761 1.59555 1.61218 1.62227 1.63622 1.69260 1.72654 1.74710 1.76993 1.83785 1.86316 1.93812 1.94825 2.00656 2.01426 2.01795 2.02385 2.04135 2.05785 2.19083 2.22799 2.28156 2.30777 2.31783 2.33369 2.36825 2.38076 2.41953 2.57059 2.57875 2.62820 2.67701 2.70398 2.72349 2.73323 2.76487 2.81539 2.88722 3.08315 3.08847 3.09241 3.10204 3.12426 3.15060 3.15683 3.18291 3.20600 3.26597 3.29537 3.30829 3.32288 3.34059 3.45991 3.62395 3.67325 3.69331 3.71062 3.76978 3.77230 3.79331 3.80040 3.80367 3.82729 3.83586 3.86666 3.88046 3.88870 3.89962 3.91615 3.94313 3.96072 3.97135 4.08363 4.23816 4.25557 4.38618 4.63386 4.64439 4.98078 4.98638 4.99143 5.02861 5.06635 5.35302 5.37512 5.38482 5.44741 5.52303 5.61083 5.63228 5.64263 5.65563 5.73044 6.27977 6.29225 6.33103 6.36291 6.38925 6.43085 6.43604 6.56950 6.62611 14.54003 49.86328 49.87218 49.89018 49.91270 49.94565 66.81619 66.83013 66.83499 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.569094 -0.769338 0.324443 -0.698906 0.321810 0.447098 0.393987 -0.867834 0.555630 -0.734342 0.425578 0.327612 -0.658845 0.337552 0.321059 0.985118 -0.417405 -0.447268 -0.415041 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 4 8 10 13 16 17 18 19 O O O O O B F F F 0.002203 0.016890 0.256890 0.018848 -0.000235 0.985118 -0.417405 -0.447268 -0.415041 0.00000 -2.25728789e+00 2.38536983e+00 1.18326439e+00 7.19399265e+01 1.84528761e+00 7.39748452e+01 -8.64580755e-01 8.31605932e-01 6.49270824e+01 -9.2055 -0.0011 0.0003 0.0007 13.6480 15.1430 31.9840 36.0594 44.5333 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.1998 34.8086 44.2138 73.4565 86.2206 99.5490 124.7844 144.9461 214.3644 215.0686 228.4603 236.2525 246.5137 259.4735 300.6644 329.0933 345.2344 368.2956 383.7891 407.3526 460.3539 480.6371 497.8950 510.0529 515.2728 533.2348 580.1743 740.2141 790.7533 846.6597 924.9944 975.4222 1000.3343 1030.7011 1116.6069 1275.4411 1599.3639 1603.2935 1613.3199 1623.0661 1761.2069 2631.8546 2849.0804 3344.6678 3354.3495 3624.9948 3697.2931 3814.4201 3816.4968 3829.5367 3832.6341 5.4550 9.2637 5.9867 5.3875 6.4998 7.2060 6.5700 6.0021 1.7474 3.9775 2.5636 5.0838 1.6866 2.3221 1.0974 1.9070 1.6083 3.7188 1.4148 1.2631 1.3642 1.5162 3.9636 2.0981 4.2940 1.3158 1.0509 8.7176 1.0837 1.0861 7.7827 1.0644 7.3871 5.0181 1.1685 1.1619 1.0784 1.0761 1.0723 1.0734 1.0665 1.1057 1.0640 1.0645 1.0652 1.0590 1.0547 1.0664 1.0666 1.0705 1.0737 0.0026 0.0066 0.0069 0.0171 0.0285 0.0421 0.0603 0.0743 0.0473 0.1084 0.0788 0.1672 0.0604 0.0921 0.0585 0.1217 0.1129 0.2972 0.1228 0.1235 0.1703 0.2064 0.5789 0.3216 0.6717 0.2204 0.2084 2.8142 0.3993 0.4587 3.9234 0.5967 4.3552 3.1409 0.8584 1.1137 1.6252 1.6297 1.6444 1.6661 1.9492 4.5126 5.0888 7.0160 7.0615 8.1992 8.4950 9.1415 9.1535 9.2495 9.2922 4.7799 7.5336 2.9752 32.6763 1.5375 0.7603 23.1743 1.1502 282.7955 64.2616 0.5886 126.3176 64.2831 6.7394 175.1882 98.1728 88.2592 211.0237 36.5401 58.5276 50.6401 18.0685 36.8302 29.6870 263.8498 331.7998 257.8114 44.7215 315.6160 260.4125 664.3115 112.1208 513.2965 378.7186 470.6475 69.4885 159.8700 201.5541 50.8451 108.2479 272.5263 2928.3074 2007.0413 1278.2695 1198.2901 445.3171 337.1528 172.1562 150.3886 151.2936 198.8504 0.01 0.04 -0.18 0.04 0.04 -0.12 0.07 0.03 -0.12 -0.04 -0.08 0.34 -0.39 0.02 0.52 0.04 0.03 -0.13 -0.04 -0.03 0.12 0.03 0.04 -0.12 0.01 0.04 -0.12 0.05 -0.01 -0.23 0.02 -0.05 -0.01 0.15 -0.19 -0.32 0.07 -0.00 -0.11 0.06 -0.00 -0.05 0.04 0.03 -0.12 -0.02 0.01 0.02 0.02 0.01 0.05 0.05 -0.01 0.12 -0.18 0.00 0.03 -0.01 -0.02 -0.09 -0.01 -0.01 -0.04 -0.08 -0.13 -0.04 -0.04 -0.10 0.05 -0.14 -0.10 0.09 0.07 -0.04 0.09 -0.05 -0.06 -0.03 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AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.1641,.4903,-.724;.2225,.571,2.0031;-.0527,-.217,2.4903;-2.1769,2.1279,1.7284;-2.0288,3.0774,1.6363;1.2099,.5393,1.9778;-1.2952,1.7474,1.8946;-.1678,.3257,-.5496;-.0313,.3743,.4541;-2.6271,.9662,-.7107;-2.6137,1.4103,.1717;-3.2373,.2224,-.6229;2.8726,.3616,1.4348;2.6794,-.0737,.5881;3.3511,-.2989,1.9518;.4731,-.8557,-1.2204;.1482,-.7983,-2.5749;1.8669,-.7307,-1.0294;.0224,-2.0501,-.6455; Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] 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 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.1641,.4903,-.724;.2225,.571,2.0031;-.0527,-.217,2.4903;-2.1769,2.1279,1.7284;-2.0288,3.0774,1.6363;1.2099,.5393,1.9778;-1.2952,1.7474,1.8946;-.1678,.3257,-.5496;-.0313,.3743,.4541;-2.6271,.9662,-.7107;-2.6137,1.4103,.1717;-3.2373,.2224,-.6229;2.8726,.3616,1.4348;2.6794,-.0737,.5881;3.3511,-.2989,1.9518;.4731,-.8557,-1.2204;.1482,-.7983,-2.5749;1.8669,-.7307,-1.0294;.0224,-2.0501,-.6455; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-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 5H2O-BF3/ CONF69 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 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 548.6180838633 19 19 19 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) -0.0177091466 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.060426 0.000000 3.473790 0.966520 0.000000 3.117974 2.873374 3.254388 0.000000 3.607250 3.388974 3.935448 0.965441 0.000000 3.596985 0.988241 1.558501 3.749154 4.128952 0.000000 2.907700 1.923290 2.399464 0.974541 1.540783 2.782458 0.000000 1.024752 2.594021 3.090177 3.531808 3.976647 2.886495 3.044116 0.000000 1.638458 1.581936 2.120466 3.049964 3.562940 1.972228 2.357518 1.014133 0.000000 1.538486 3.954857 4.274788 2.738863 3.213031 4.704563 3.028491 2.546403 2.906026 0.000000 1.936461 3.478875 3.818760 1.768972 2.294928 4.317512 2.195603 2.771084 2.796721 0.987878 0.000000 2.092866 4.357501 4.475152 3.206874 3.836102 5.161608 3.526365 3.072126 3.385473 0.966097 1.559253 0.000000 4.579539 2.718445 3.163323 5.357559 5.607196 1.758145 4.416196 3.630900 3.065098 5.934248 5.726687 6.448635 0.000000 4.100225 2.907534 3.332125 5.452512 5.761510 2.113341 4.562925 3.091966 2.750697 5.561141 5.512872 6.046579 0.971413 0.000000 5.307502 3.247635 3.447062 6.041287 6.359433 2.299500 5.077237 4.362327 3.759906 6.665397 6.455117 7.092787 0.965678 1.536770 0.000000 2.176836 3.534001 3.801816 4.961828 5.467188 3.566162 4.427916 1.502158 2.138060 3.631866 4.074428 3.909827 3.780124 2.957984 4.319193 0.000000 2.609331 4.778982 5.102435 5.699769 6.123355 4.862493 5.342371 2.337747 3.253020 3.780374 4.477696 4.039079 4.984509 4.115385 5.567661 1.394122 0.000000 3.281981 3.687100 4.041961 5.668300 6.065078 3.329882 4.968928 2.342315 2.650521 4.814284 5.109063 5.208372 2.876944 1.925651 3.358105 1.412370 2.312377 0.000000 2.804941 3.731745 3.633145 5.284745 5.975509 3.872673 4.754984 2.385414 2.662737 4.015287 4.426233 3.973784 4.274114 3.533798 4.570887 1.400104 2.303334 2.300105 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.8598,-1.1188,-.2866;-.9132,1.8329,.52;-.8898,1.8688,1.4856;-3.4425,.618,-.099;-3.8004,.8581,-.9629;-.1428,2.3704,.2131;-2.6402,1.1616,.0046;-.0892,-.4515,-.3918;-.4006,.4256,.0111;-2.2202,-1.8312,-.192;-2.7876,-1.025,-.1292;-2.3182,-2.2897,.6527;1.4143,2.853,-.4454;1.8278,1.974,-.4396;1.926,3.374,.1865;1.2814,-.8942,.0346;1.5301,-2.1287,-.5634;2.191,.083,-.4266;1.3549,-.9874,1.4296; 1.1092058 0.8299567 0.5384537 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= 258 RedAO= T EigKep= 2.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.106031813491 -707.106031813 1 7.048357374469e+02 -2.775216542102e+03 8.146642631024e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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. PT57.500S Fri Apr 21 22:37:33 2023 -24.65422 -24.64946 -24.64715 -19.17035 -19.14279 -19.13800 -19.13605 -19.13237 -6.87135 -1.20833 -1.16576 -1.16172 -1.07099 -1.03378 -1.02802 -1.01957 -1.01260 -0.59943 -0.58533 -0.55371 -0.54745 -0.54261 -0.53588 -0.52947 -0.51013 -0.50116 -0.44165 -0.42993 -0.42438 -0.41915 -0.41622 -0.40945 -0.40119 -0.39340 -0.38905 -0.37622 -0.36993 -0.34541 -0.33802 -0.33097 -0.32937 -0.00468 0.02132 0.02521 0.03675 0.06339 0.07384 0.08762 0.10425 0.12165 0.12474 0.14179 0.14476 0.15027 0.15528 0.15998 0.16409 0.17786 0.19061 0.19767 0.20302 0.20608 0.21453 0.21749 0.22994 0.23512 0.24504 0.25058 0.25435 0.25727 0.26875 0.27206 0.27595 0.28638 0.28793 0.29477 0.30469 0.31788 0.32515 0.32709 0.33878 0.34553 0.35601 0.37699 0.39708 0.40228 0.42679 0.43325 0.44789 0.48552 0.48792 0.50508 0.51353 0.52361 0.53488 0.55008 0.56669 0.57798 0.58497 0.60954 0.61557 0.63621 0.68047 0.69356 0.75875 0.91555 0.92209 0.94006 0.96514 0.97430 0.98285 0.99548 0.99907 1.01166 1.04192 1.05378 1.07376 1.07938 1.08141 1.09751 1.11064 1.15615 1.22875 1.25531 1.26312 1.27413 1.28758 1.30057 1.30818 1.32469 1.34028 1.35097 1.35516 1.36721 1.37517 1.38086 1.39075 1.40879 1.41315 1.42632 1.43607 1.44718 1.44786 1.46001 1.48784 1.52805 1.55284 1.55761 1.59555 1.61218 1.62227 1.63622 1.69260 1.72654 1.74710 1.76993 1.83785 1.86316 1.93812 1.94825 2.00656 2.01426 2.01795 2.02385 2.04135 2.05785 2.19083 2.22799 2.28155 2.30777 2.31783 2.33369 2.36825 2.38076 2.41953 2.57059 2.57875 2.62820 2.67701 2.70398 2.72349 2.73323 2.76487 2.81539 2.88722 3.08315 3.08847 3.09241 3.10204 3.12426 3.15060 3.15683 3.18291 3.20600 3.26597 3.29537 3.30829 3.32288 3.34059 3.45991 3.62395 3.67325 3.69331 3.71062 3.76978 3.77230 3.79331 3.80040 3.80367 3.82729 3.83586 3.86666 3.88046 3.88870 3.89962 3.91615 3.94313 3.96072 3.97135 4.08363 4.23816 4.25557 4.38618 4.63386 4.64439 4.98078 4.98638 4.99143 5.02861 5.06635 5.35302 5.37512 5.38481 5.44741 5.52303 5.61083 5.63228 5.64263 5.65563 5.73044 6.27977 6.29225 6.33103 6.36291 6.38925 6.43085 6.43604 6.56950 6.62611 14.54003 49.86328 49.87218 49.89018 49.91270 49.94565 66.81619 66.83013 66.83499 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.569095 -0.769337 0.324443 -0.698907 0.321810 0.447097 0.393987 -0.867835 0.555630 -0.734342 0.425578 0.327612 -0.658846 0.337552 0.321059 0.985117 -0.417405 -0.447267 -0.415041 0.00000 -5.7375 6.0630 3.0076 8.8726 -56.3819 -53.0039 -54.9882 10.2945 3.5110 2.7112 -1.5906 1.7875 -0.1968 10.2945 3.5110 2.7112 -9.0359 31.0854 4.3183 1.0611 22.4065 -12.0473 -17.4378 8.6480 37.1262 23.1637 -1204.3215 -835.0140 -158.6232 39.3026 103.5421 89.4247 39.4511 -4.6827 18.2919 -307.8394 -207.2106 -174.5074 -36.5279 10.2184 -8.0800 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES17 LAMSABHI 21-Apr-2023 0 Wavefunction 5H2O-BF3/ CONF69 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.1060318 RMSD=3.954e-09 Dipole=-0.7197318,0.8114229,3.3179864 Quadrupole=4.3204106,-0.8359283,-3.4844823,-2.5692577,5.1196203,-4.7417805 PG=C01 [X(B1F3H10O5)] 0 -1.1641175798 0.4902571714 -0.7239795928 0 0.2225263311 0.5710336746 2.003088803 0 -0.0527027145 -0.2170091414 2.4903239809 0 -2.1768661979 2.1278756372 1.7284284165 0 -2.0288182236 3.0774410148 1.6363226503 0 1.2099346361 0.5393115555 1.9778286982 0 -1.2952122643 1.7473650261 1.8946482305 0 -0.1677969729 0.325733911 -0.5496393995 0 -0.0313104465 0.3743253183 0.4540914758 0 -2.6270671037 0.9662215987 -0.7106798555 0 -2.6136851657 1.410289773 0.1716617685 0 -3.2373115385 0.2224207065 -0.6228985799 0 2.8726397083 0.3616100002 1.4347738537 0 2.6793510572 -0.0736543629 0.5881173294 0 3.3510541838 -0.2989188792 1.9518379051 0 0.4731353275 -0.8556985093 -1.2203870051 0 0.1482360002 -0.7983113249 -2.5749064126 0 1.8669421787 -0.7307226878 -1.0294074008 0 0.0224232881 -2.0501486918 -0.6455483959 Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] 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 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.1641,.4903,-.724;.2225,.571,2.0031;-.0527,-.217,2.4903;-2.1769,2.1279,1.7284;-2.0288,3.0774,1.6363;1.2099,.5393,1.9778;-1.2952,1.7474,1.8946;-.1678,.3257,-.5496;-.0313,.3743,.4541;-2.6271,.9662,-.7107;-2.6137,1.4103,.1717;-3.2373,.2224,-.6229;2.8726,.3616,1.4348;2.6794,-.0737,.5881;3.3511,-.2989,1.9518;.4731,-.8557,-1.2204;.1482,-.7983,-2.5749;1.8669,-.7307,-1.0294;.0224,-2.0501,-.6455; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-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 5H2O-BF3/ CONF69 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 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 548.6180838633 19 19 19 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) -0.0177091466 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.060426 0.000000 3.473790 0.966520 0.000000 3.117974 2.873374 3.254388 0.000000 3.607250 3.388974 3.935448 0.965441 0.000000 3.596985 0.988241 1.558501 3.749154 4.128952 0.000000 2.907700 1.923290 2.399464 0.974541 1.540783 2.782458 0.000000 1.024752 2.594021 3.090177 3.531808 3.976647 2.886495 3.044116 0.000000 1.638458 1.581936 2.120466 3.049964 3.562940 1.972228 2.357518 1.014133 0.000000 1.538486 3.954857 4.274788 2.738863 3.213031 4.704563 3.028491 2.546403 2.906026 0.000000 1.936461 3.478875 3.818760 1.768972 2.294928 4.317512 2.195603 2.771084 2.796721 0.987878 0.000000 2.092866 4.357501 4.475152 3.206874 3.836102 5.161608 3.526365 3.072126 3.385473 0.966097 1.559253 0.000000 4.579539 2.718445 3.163323 5.357559 5.607196 1.758145 4.416196 3.630900 3.065098 5.934248 5.726687 6.448635 0.000000 4.100225 2.907534 3.332125 5.452512 5.761510 2.113341 4.562925 3.091966 2.750697 5.561141 5.512872 6.046579 0.971413 0.000000 5.307502 3.247635 3.447062 6.041287 6.359433 2.299500 5.077237 4.362327 3.759906 6.665397 6.455117 7.092787 0.965678 1.536770 0.000000 2.176836 3.534001 3.801816 4.961828 5.467188 3.566162 4.427916 1.502158 2.138060 3.631866 4.074428 3.909827 3.780124 2.957984 4.319193 0.000000 2.609331 4.778982 5.102435 5.699769 6.123355 4.862493 5.342371 2.337747 3.253020 3.780374 4.477696 4.039079 4.984509 4.115385 5.567661 1.394122 0.000000 3.281981 3.687100 4.041961 5.668300 6.065078 3.329882 4.968928 2.342315 2.650521 4.814284 5.109063 5.208372 2.876944 1.925651 3.358105 1.412370 2.312377 0.000000 2.804941 3.731745 3.633145 5.284745 5.975509 3.872673 4.754984 2.385414 2.662737 4.015287 4.426233 3.973784 4.274114 3.533798 4.570887 1.400104 2.303334 2.300105 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.8598,-1.1188,-.2866;-.9132,1.8329,.52;-.8898,1.8688,1.4856;-3.4425,.618,-.099;-3.8004,.8581,-.9629;-.1428,2.3704,.2131;-2.6402,1.1616,.0046;-.0892,-.4515,-.3918;-.4006,.4256,.0111;-2.2202,-1.8312,-.192;-2.7876,-1.025,-.1292;-2.3182,-2.2897,.6527;1.4143,2.853,-.4454;1.8278,1.974,-.4396;1.926,3.374,.1865;1.2814,-.8942,.0346;1.5301,-2.1287,-.5634;2.191,.083,-.4266;1.3549,-.9874,1.4296; 1.1092058 0.8299567 0.5384537 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= 258 RedAO= T EigKep= 2.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.106031813491 -707.106031813 1 7.048357374469e+02 -2.775216542102e+03 8.146642631024e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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 7.9517 155.92 0.0491 0.000 40 42 -0.46428 40 43 -0.19345 41 42 0.47468 -706.813813689 2 Singlet-A 8.0142 154.71 0.0628 0.000 40 42 0.46971 41 42 0.46386 41 43 -0.14825 41 44 -0.12145 3 Singlet-A 8.1814 151.54 0.0708 0.000 38 42 0.10669 39 42 0.65526 39 43 -0.17480 4 Singlet-A 8.3442 148.59 0.0743 0.000 38 42 0.66284 38 44 -0.10759 39 42 -0.10483 39 43 0.10613 5 Singlet-A 8.8321 140.38 0.0170 0.000 40 42 -0.22239 40 43 0.48257 41 43 -0.42676 6 Singlet-A 8.8682 139.81 0.0195 0.000 39 43 0.13077 40 43 0.39971 41 42 0.20826 41 43 0.42394 41 44 0.21049 41 46 -0.10648 7 Singlet-A 8.9655 138.29 0.0243 0.000 37 42 -0.35898 39 42 0.16525 39 43 0.48468 41 44 -0.21843 41 46 0.11851 8 Singlet-A 9.0186 137.48 0.0112 0.000 37 42 -0.24872 40 43 -0.14099 41 43 -0.27845 41 44 0.52393 41 46 -0.13433 9 Singlet-A 9.0759 136.61 0.0170 0.000 37 42 0.16230 39 43 0.21832 40 44 0.61463 10 Singlet-A 9.1067 136.15 0.0046 0.000 37 42 0.49977 39 43 0.34668 40 44 -0.26515 41 44 0.15534 11 Singlet-A 9.2268 134.37 0.0020 0.000 38 43 -0.20252 39 44 0.64296 12 Singlet-A 9.2479 134.07 0.0035 0.000 36 42 0.50936 38 43 0.41367 39 44 0.18985 13 Singlet-A 9.2580 133.92 0.0027 0.000 36 42 -0.45660 38 43 0.49344 39 44 0.11832 14 Singlet-A 9.3275 132.92 0.0024 0.000 38 44 0.18270 40 44 -0.10974 40 45 -0.18549 41 44 -0.12482 41 45 0.59427 41 46 -0.10498 15 Singlet-A 9.3703 132.32 0.0019 0.000 38 43 -0.10031 38 44 0.10625 40 45 0.65543 41 44 -0.10396 41 45 0.10747 16 Singlet-A 9.4168 131.66 0.0017 0.000 38 42 0.10739 38 44 0.61882 41 45 -0.23083 17 Singlet-A 9.5165 130.28 0.0037 0.000 39 45 0.68643 18 Singlet-A 9.5997 129.15 0.0080 0.000 35 42 0.65728 19 Singlet-A 9.6797 128.09 0.0036 0.000 34 42 0.13614 35 42 0.10388 38 45 0.61888 41 46 -0.18905 20 Singlet-A 9.7262 127.47 0.0682 0.000 34 42 0.61684 38 45 -0.21788 41 46 -0.11302 PT2232S Fri Apr 21 22:42:13 2023 -24.65422 -24.64946 -24.64715 -19.17035 -19.14279 -19.13800 -19.13605 -19.13237 -6.87135 -1.20833 -1.16576 -1.16172 -1.07099 -1.03378 -1.02802 -1.01957 -1.01260 -0.59943 -0.58533 -0.55371 -0.54745 -0.54261 -0.53588 -0.52947 -0.51013 -0.50116 -0.44165 -0.42993 -0.42438 -0.41915 -0.41622 -0.40945 -0.40119 -0.39340 -0.38905 -0.37622 -0.36993 -0.34541 -0.33802 -0.33097 -0.32937 -0.00468 0.02132 0.02521 0.03675 0.06339 0.07384 0.08762 0.10425 0.12165 0.12474 0.14179 0.14476 0.15027 0.15528 0.15998 0.16409 0.17786 0.19061 0.19767 0.20302 0.20608 0.21453 0.21749 0.22994 0.23512 0.24504 0.25058 0.25435 0.25727 0.26875 0.27206 0.27595 0.28638 0.28793 0.29477 0.30469 0.31788 0.32515 0.32709 0.33878 0.34553 0.35601 0.37699 0.39708 0.40228 0.42679 0.43325 0.44789 0.48552 0.48792 0.50508 0.51353 0.52361 0.53488 0.55008 0.56669 0.57798 0.58497 0.60954 0.61557 0.63621 0.68047 0.69356 0.75875 0.91555 0.92209 0.94006 0.96514 0.97430 0.98285 0.99548 0.99907 1.01166 1.04192 1.05378 1.07376 1.07938 1.08141 1.09751 1.11064 1.15615 1.22875 1.25531 1.26312 1.27413 1.28758 1.30057 1.30818 1.32469 1.34028 1.35097 1.35516 1.36721 1.37517 1.38086 1.39075 1.40879 1.41315 1.42632 1.43607 1.44718 1.44786 1.46001 1.48784 1.52805 1.55284 1.55761 1.59555 1.61218 1.62227 1.63622 1.69260 1.72654 1.74710 1.76993 1.83785 1.86316 1.93812 1.94825 2.00656 2.01426 2.01795 2.02385 2.04135 2.05785 2.19083 2.22799 2.28155 2.30777 2.31783 2.33369 2.36825 2.38076 2.41953 2.57059 2.57875 2.62820 2.67701 2.70398 2.72349 2.73323 2.76487 2.81539 2.88722 3.08315 3.08847 3.09241 3.10204 3.12426 3.15060 3.15683 3.18291 3.20600 3.26597 3.29537 3.30829 3.32288 3.34059 3.45991 3.62395 3.67325 3.69331 3.71062 3.76978 3.77230 3.79331 3.80040 3.80367 3.82729 3.83586 3.86666 3.88046 3.88870 3.89962 3.91615 3.94313 3.96072 3.97135 4.08363 4.23816 4.25557 4.38618 4.63386 4.64439 4.98078 4.98638 4.99143 5.02861 5.06635 5.35302 5.37512 5.38481 5.44741 5.52303 5.61083 5.63228 5.64263 5.65563 5.73044 6.27977 6.29225 6.33103 6.36291 6.38925 6.43085 6.43604 6.56950 6.62611 14.54003 49.86328 49.87218 49.89018 49.91270 49.94565 66.81619 66.83013 66.83499 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.569095 -0.769337 0.324443 -0.698907 0.321810 0.447097 0.393987 -0.867835 0.555630 -0.734342 0.425578 0.327612 -0.658846 0.337552 0.321059 0.985117 -0.417405 -0.447267 -0.415041 -0.00000 -5.7375 6.0630 3.0076 8.8726 -56.3819 -53.0039 -54.9882 10.2945 3.5110 2.7112 -1.5906 1.7875 -0.1968 10.2945 3.5110 2.7112 -9.0359 31.0854 4.3183 1.0611 22.4065 -12.0473 -17.4378 8.6480 37.1262 23.1637 -1204.3215 -835.0140 -158.6232 39.3026 103.5421 89.4247 39.4511 -4.6827 18.2919 -307.8394 -207.2106 -174.5074 -36.5279 10.2184 -8.0800 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES17 LAMSABHI 21-Apr-2023 0 Electronic spectrum 5H2O-BF3/ CONF69 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.1060318 RMSD=3.954e-09 PG=C01 [X(B1F3H10O5)] 0 -1.1641175798 0.4902571714 -0.7239795928 0 0.2225263311 0.5710336746 2.003088803 0 -0.0527027145 -0.2170091414 2.4903239809 0 -2.1768661979 2.1278756372 1.7284284165 0 -2.0288182236 3.0774410148 1.6363226503 0 1.2099346361 0.5393115555 1.9778286982 0 -1.2952122643 1.7473650261 1.8946482305 0 -0.1677969729 0.325733911 -0.5496393995 0 -0.0313104465 0.3743253183 0.4540914758 0 -2.6270671037 0.9662215987 -0.7106798555 0 -2.6136851657 1.410289773 0.1716617685 0 -3.2373115385 0.2224207065 -0.6228985799 0 2.8726397083 0.3616100002 1.4347738537 0 2.6793510572 -0.0736543629 0.5881173294 0 3.3510541838 -0.2989188792 1.9518379051 0 0.4731353275 -0.8556985093 -1.2203870051 0 0.1482360002 -0.7983113249 -2.5749064126 0 1.8669421787 -0.7307226878 -1.0294074008 0 0.0224232881 -2.0501486918 -0.6455483959 Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] 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 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.1641,.4903,-.724;.2225,.571,2.0031;-.0527,-.217,2.4903;-2.1769,2.1279,1.7284;-2.0288,3.0774,1.6363;1.2099,.5393,1.9778;-1.2952,1.7474,1.8946;-.1678,.3257,-.5496;-.0313,.3743,.4541;-2.6271,.9662,-.7107;-2.6137,1.4103,.1717;-3.2373,.2224,-.6229;2.8726,.3616,1.4348;2.6794,-.0737,.5881;3.3511,-.2989,1.9518;.4731,-.8557,-1.2204;.1482,-.7983,-2.5749;1.8669,-.7307,-1.0294;.0224,-2.0501,-.6455; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-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 5H2O-BF3/ CONF69 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 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 495 A 441 A 441 632 495 41 41 548.6180838633 19 19 19 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) -0.0177091466 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.060426 0.000000 3.473790 0.966520 0.000000 3.117974 2.873374 3.254388 0.000000 3.607250 3.388974 3.935448 0.965441 0.000000 3.596985 0.988241 1.558501 3.749154 4.128952 0.000000 2.907700 1.923290 2.399464 0.974541 1.540783 2.782458 0.000000 1.024752 2.594021 3.090177 3.531808 3.976647 2.886495 3.044116 0.000000 1.638458 1.581936 2.120466 3.049964 3.562940 1.972228 2.357518 1.014133 0.000000 1.538486 3.954857 4.274788 2.738863 3.213031 4.704563 3.028491 2.546403 2.906026 0.000000 1.936461 3.478875 3.818760 1.768972 2.294928 4.317512 2.195603 2.771084 2.796721 0.987878 0.000000 2.092866 4.357501 4.475152 3.206874 3.836102 5.161608 3.526365 3.072126 3.385473 0.966097 1.559253 0.000000 4.579539 2.718445 3.163323 5.357559 5.607196 1.758145 4.416196 3.630900 3.065098 5.934248 5.726687 6.448635 0.000000 4.100225 2.907534 3.332125 5.452512 5.761510 2.113341 4.562925 3.091966 2.750697 5.561141 5.512872 6.046579 0.971413 0.000000 5.307502 3.247635 3.447062 6.041287 6.359433 2.299500 5.077237 4.362327 3.759906 6.665397 6.455117 7.092787 0.965678 1.536770 0.000000 2.176836 3.534001 3.801816 4.961828 5.467188 3.566162 4.427916 1.502158 2.138060 3.631866 4.074428 3.909827 3.780124 2.957984 4.319193 0.000000 2.609331 4.778982 5.102435 5.699769 6.123355 4.862493 5.342371 2.337747 3.253020 3.780374 4.477696 4.039079 4.984509 4.115385 5.567661 1.394122 0.000000 3.281981 3.687100 4.041961 5.668300 6.065078 3.329882 4.968928 2.342315 2.650521 4.814284 5.109063 5.208372 2.876944 1.925651 3.358105 1.412370 2.312377 0.000000 2.804941 3.731745 3.633145 5.284745 5.975509 3.872673 4.754984 2.385414 2.662737 4.015287 4.426233 3.973784 4.274114 3.533798 4.570887 1.400104 2.303334 2.300105 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.8598,-1.1188,-.2866;-.9132,1.8329,.52;-.8898,1.8688,1.4856;-3.4425,.618,-.099;-3.8004,.8581,-.9629;-.1428,2.3704,.2131;-2.6402,1.1616,.0046;-.0892,-.4515,-.3918;-.4006,.4256,.0111;-2.2202,-1.8312,-.192;-2.7876,-1.025,-.1292;-2.3182,-2.2897,.6527;1.4143,2.853,-.4454;1.8278,1.974,-.4396;1.926,3.374,.1865;1.2814,-.8942,.0346;1.5301,-2.1287,-.5634;2.191,.083,-.4266;1.3549,-.9874,1.4296; 1.1092058 0.8299567 0.5384537 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= 441 RedAO= T EigKep= 6.19D-05 NBF= 441 NBsUse= 441 1.00D-06 EigRej= -1.00D+00 NBFU= 441 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= 495 495 495 495 495 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.109871725593 -707.142035158932 -0.032163433339 -707.142189522704 -0.000154363772 -707.142345957074 -0.000156434370 -707.142355009576 -0.000009052502 -707.142355758622 -0.000000749046 -707.142355789718 -0.000000031096 -707.142355797704 -0.000000007986 -707.142355797734 -0.000000000030 -707.142355797820 -0.000000000086 -707.142355798 10 7.047295994167e+02 -2.775405376138e+03 8.149229111835e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415078856 LenY= 1414833336 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. PT1030.599S Fri Apr 21 22:44:23 2023 -24.65223 -24.64744 -24.64508 -19.16815 -19.14239 -19.13766 -19.13577 -19.13220 -6.86058 -1.20427 -1.16247 -1.15838 -1.06862 -1.03261 -1.02678 -1.01838 -1.01140 -0.59583 -0.58302 -0.55231 -0.54558 -0.54116 -0.53444 -0.52699 -0.50706 -0.49823 -0.44114 -0.42860 -0.42312 -0.41835 -0.41573 -0.40908 -0.40033 -0.39310 -0.38861 -0.37545 -0.36930 -0.34533 -0.33794 -0.33117 -0.32965 -0.00528 0.02068 0.02469 0.03587 0.06182 0.07141 0.08534 0.09960 0.12003 0.12164 0.13779 0.14306 0.14713 0.15356 0.15570 0.16196 0.17560 0.18734 0.18979 0.19279 0.19847 0.20847 0.21265 0.22147 0.23095 0.23940 0.24287 0.24427 0.25107 0.26085 0.26737 0.26819 0.27531 0.28379 0.28784 0.29393 0.30103 0.31002 0.31270 0.32960 0.33917 0.34512 0.37065 0.38410 0.38739 0.39653 0.40468 0.42646 0.44689 0.44867 0.45555 0.46752 0.48403 0.49180 0.50528 0.53301 0.53850 0.54769 0.55153 0.56724 0.57010 0.57185 0.58980 0.60694 0.63336 0.64325 0.65581 0.66749 0.67627 0.68458 0.69171 0.70648 0.71781 0.72492 0.74441 0.76032 0.78448 0.79603 0.81086 0.82258 0.82816 0.84210 0.84865 0.86568 0.88302 0.89926 0.91046 0.92469 0.94074 0.95758 0.96224 0.98009 0.99199 1.00150 1.00729 1.02886 1.03289 1.04276 1.05510 1.06279 1.08239 1.09663 1.10696 1.11020 1.11935 1.12869 1.14610 1.15314 1.15607 1.17364 1.17627 1.19613 1.22942 1.24112 1.24648 1.26433 1.27139 1.27561 1.29633 1.29945 1.31075 1.32282 1.32973 1.33226 1.33914 1.34585 1.34933 1.36429 1.37783 1.38559 1.40308 1.41022 1.41713 1.42786 1.46735 1.47269 1.48977 1.49983 1.51706 1.53343 1.53904 1.55542 1.57851 1.57988 1.59434 1.60771 1.61419 1.62767 1.64566 1.66425 1.67533 1.67663 1.69578 1.72822 1.75770 1.77471 1.79617 1.82651 1.83470 1.85238 1.88495 1.92665 1.99514 2.01120 2.03929 2.08905 2.10010 2.15148 2.16196 2.18211 2.19740 2.25364 2.29412 2.32564 2.40456 2.43420 2.52141 2.55517 2.60053 2.64150 2.68117 2.70217 2.71270 2.74715 2.77956 2.78963 2.80535 2.82159 2.84999 2.87317 2.91699 2.97297 3.07145 3.10203 3.14261 3.14930 3.16457 3.21882 3.23267 3.26831 3.27620 3.28044 3.31352 3.31921 3.32590 3.34976 3.35144 3.38650 3.42008 3.42932 3.44609 3.46939 3.48672 3.49286 3.51922 3.54182 3.57348 3.61562 3.64551 3.66819 3.71246 3.76789 3.78356 3.81343 3.86655 3.99878 4.02440 4.03590 4.05553 4.07224 4.10806 4.12910 4.17313 4.20013 4.22771 4.27553 4.31014 4.31514 4.34186 4.36063 4.40626 4.60876 4.61774 4.61872 4.62812 4.63732 4.65070 4.65188 4.66280 4.67286 4.69564 4.71234 4.73377 4.74834 4.76973 4.79058 4.80626 4.83010 4.86071 4.86933 4.87169 4.89670 4.93606 4.94593 4.95488 5.00272 5.02747 5.04524 5.06222 5.07983 5.08631 5.10202 5.13317 5.14962 5.16915 5.17892 5.22047 5.23043 5.26093 5.27349 5.28256 5.30153 5.31709 5.33037 5.33747 5.36635 5.38568 5.40716 5.43130 5.44506 5.46655 5.46992 5.50698 5.53802 5.55849 5.59241 5.59419 5.60562 5.62958 5.65337 5.69497 5.70773 5.73899 5.74820 5.77384 5.80071 5.81868 5.90712 5.92750 5.96582 6.06877 6.35259 6.38120 6.44208 6.49230 6.50557 6.56057 6.63955 6.64322 6.64618 6.65211 6.66936 6.70865 6.72046 6.73768 6.74918 6.78618 6.86260 6.90885 6.93037 6.93512 6.94113 6.96517 6.98841 7.00003 7.00592 7.02954 7.04847 7.06983 7.10863 7.14109 7.16915 7.21460 7.34136 7.35627 7.40114 7.41511 7.43440 7.64358 8.02218 8.03280 14.35965 14.36374 14.37686 14.38383 14.38702 14.40036 14.41132 14.42067 14.43654 14.44206 14.45869 14.46509 14.47006 14.54293 14.57777 14.66399 14.66617 14.68011 14.68993 14.77749 14.97598 15.04183 15.07050 15.07227 15.07947 15.97468 19.31835 19.33017 19.34632 19.35294 19.36262 19.37352 19.37936 19.39257 19.44115 19.44595 19.46420 19.54051 19.57114 19.60396 19.61771 49.98950 50.00048 50.02633 50.05979 50.10854 66.97894 67.06494 67.07118 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.679349 -0.786184 0.272053 -0.730129 0.295255 0.477648 0.430208 -1.179386 0.690334 -0.814708 0.507910 0.286003 -0.704303 0.401644 0.292303 1.335365 -0.469107 -0.496522 -0.487733 -0.00000 -5.8246 5.9876 2.8455 8.8246 -55.8684 -52.3922 -54.6062 10.1842 3.3278 2.6204 -1.5795 1.8967 -0.3172 10.1842 3.3278 2.6204 -11.0816 31.2525 4.1288 0.7142 21.5472 -11.6176 -17.2885 8.5892 35.5651 22.2900 -1192.6697 -827.0831 -158.0070 37.1676 100.3869 90.1852 37.0968 -4.6495 17.8081 -308.2785 -205.9961 -172.8715 -34.8925 10.2355 -7.5829 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES17 LAMSABHI 21-Apr-2023 0 Single Point 5H2O-BF3/ CONF69 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.1423558 RMSD=2.777e-09 Dipole=-0.7418561,0.8743284,3.2770582 Quadrupole=4.3632573,-0.9584373,-3.4048199,-2.4784014,5.0690382,-4.6202018 PG=C01 [X(B1F3H10O5)] 0 -1.1641175798 0.4902571714 -0.7239795928 0 0.2225263311 0.5710336746 2.003088803 0 -0.0527027145 -0.2170091414 2.4903239809 0 -2.1768661979 2.1278756372 1.7284284165 0 -2.0288182236 3.0774410148 1.6363226503 0 1.2099346361 0.5393115555 1.9778286982 0 -1.2952122643 1.7473650261 1.8946482305 0 -0.1677969729 0.325733911 -0.5496393995 0 -0.0313104465 0.3743253183 0.4540914758 0 -2.6270671037 0.9662215987 -0.7106798555 0 -2.6136851657 1.410289773 0.1716617685 0 -3.2373115385 0.2224207065 -0.6228985799 0 2.8726397083 0.3616100002 1.4347738537 0 2.6793510572 -0.0736543629 0.5881173294 0 3.3510541838 -0.2989188792 1.9518379051 0 0.4731353275 -0.8556985093 -1.2203870051 0 0.1482360002 -0.7983113249 -2.5749064126 0 1.8669421787 -0.7307226878 -1.0294074008 0 0.0224232881 -2.0501486918 -0.6455483959