Gaussian 16 GINC-CIBELES2-171 LAMSABHI Optimization 6Agua-BF3 CONF25 gas EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 22 22 46 46 292 (5D, 7F) 6-311+G(d,p) 60 60 C1[X(BF3H12O6)] C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 163.80260959999998 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.2021,.0113,.8854;1.338,-.3473,1.6035;-.9559,-.3283,1.5637;.2261,1.3909,.6254;.2061,-.7484,-.4158;1.0553,-.6949,-.9702;-.6602,-.6287,-1.0176;-1.5405,2.8521,-1.7488;-4.1098,-.6162,.5557;3.0909,.165,.9918;-1.8599,-.4027,-1.7164;-2.5601,-.8004,-1.1546;2.3924,-.57,-1.7333;2.7704,-1.423,-1.9582;-1.9994,.5667,-1.6554;3.0042,-.162,-1.0757;-3.4879,-1.2964,.2895;-2.7736,-1.2475,.9349;-1.9382,2.2598,-1.108;-1.2906,2.1807,-.3955;3.7408,.4595,.3384;3.6974,1.4179,.3648; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212270/Gau-19205.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212270/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF25/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 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=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 6Agua-BF3 CONF25 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 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 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (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 1 1 1 1 5 5 6 7 8 9 10 11 11 12 13 13 15 16 17 19 21 2 3 4 5 6 7 13 11 19 17 21 12 15 17 14 16 19 21 18 20 22 1.3908 1.3844 1.404 1.5068 1.0156 1.0615 1.5445 1.4067 0.959 0.9593 0.9676 0.9818 0.9813 1.7867 0.9597 0.9865 1.7805 1.7113 0.9639 0.9661 0.9597 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 7 7 12 11 6 6 14 11 9 9 12 8 8 15 10 10 16 1 1 1 1 1 1 5 5 5 11 11 11 12 13 13 13 15 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 17 14 16 16 19 12 18 18 15 20 20 16 22 22 111.5233 109.571 108.2883 110.2483 107.5557 109.5978 116.5554 115.506 111.5299 105.0029 104.4166 105.2588 160.9531 112.6344 103.9476 106.2312 162.4926 111.3505 104.9875 98.1851 113.3358 105.3923 99.9 99.1097 104.7749 111.4634 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A27 A28 A29 A30 A31 A32 5 5 13 5 5 13 6 7 16 6 7 16 13 11 21 13 11 21 8 18 1 8 18 1 -1 -1 -1 -2 -2 -2 180.2242 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.3047 165.9713 175.9682 176.1002 176.1611 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 15 7 12 11 11 18 6 6 14 14 11 11 20 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 12 12 12 13 13 13 13 15 15 15 5 5 5 5 5 5 11 11 11 11 13 13 13 13 12 12 15 15 17 17 17 21 21 21 21 19 19 19 6 7 6 7 6 7 12 15 12 15 14 16 14 16 17 17 19 19 9 18 9 10 22 10 22 8 20 8 -51.5802 174.55 -172.2327 53.8975 67.9023 -65.9675 -64.7101 44.8556 159.8089 -90.6255 125.7252 11.7337 -98.9881 147.0204 38.1431 -71.7512 -23.7236 86.5911 88.0665 -21.6124 109.6789 18.0023 -89.7245 -97.9476 154.3256 118.509 6.8714 111.6376 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 302 A 292 A 456 302 674.8393882162 22 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= 292 RedAO= T EigKep= 2.18D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Berny optimization. local minimum Step number 35 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00139 0.00152 0.00366 0.00427 0.00589 0.01069 0.01317 0.01832 0.02146 0.02499 0.02717 0.03035 0.03467 0.03688 0.04236 0.04623 0.04785 0.05273 0.05699 0.06189 0.06780 0.07026 0.07300 0.08279 0.08773 0.09628 0.11225 0.12359 0.12806 0.13053 0.13785 0.15315 0.15863 0.16128 0.16365 0.19498 0.20968 0.25055 0.25484 0.28113 0.31659 0.35790 0.40009 0.41468 0.44979 0.47748 0.50078 0.50410 0.51580 0.54100 0.54463 0.54973 0.55571 0.55670 0.55790 0.58635 0.74096 1.27959 1.36857 -3.82234441e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.63848 2.63394 2.67401 2.85051 1.90332 1.98691 3.01308 2.73568 1.81656 1.81675 1.83769 1.85345 1.85221 3.41143 1.81789 1.86365 3.40851 3.28232 1.83402 1.83651 1.81794 1.96161 1.91202 1.88396 1.92511 1.87524 1.90442 2.00205 1.99608 1.95509 1.83875 1.84072 1.84922 2.73115 2.07558 1.85307 1.86681 2.75626 2.22608 1.85896 1.74757 2.23000 1.86159 1.78103 1.75143 1.85041 2.11748 3.11131 3.06095 2.85752 3.03512 3.08118 3.07515 -0.88735 3.10227 -3.00672 0.98291 1.18923 -1.10433 -1.08618 0.84719 2.89045 -1.45936 2.27775 0.18792 -1.71752 2.47584 0.33063 -1.61496 -0.39969 1.54451 2.26174 0.16572 2.09602 0.21067 -1.75137 -1.95918 2.36197 2.27624 0.13951 2.13674 0.00004 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00006 0.00001 0.00010 -0.00001 0.00001 -0.00001 -0.00014 0.00003 0.00001 0.00001 0.00002 -0.00000 0.00004 0.00002 0.00000 0.00003 -0.00024 -0.00020 0.00002 0.00003 0.00001 0.00006 -0.00002 0.00003 -0.00003 0.00000 -0.00004 0.00009 0.00006 0.00005 0.00006 -0.00008 0.00000 -0.00016 0.00026 0.00002 0.00006 0.00001 0.00044 -0.00003 0.00001 -0.00025 -0.00003 -0.00001 -0.00005 -0.00000 -0.00026 -0.00010 0.00001 -0.00006 -0.00006 0.00003 0.00021 0.00023 0.00001 0.00014 -0.00009 0.00020 -0.00002 -0.00004 -0.00003 -0.00028 -0.00028 0.00014 -0.00013 0.00030 0.00003 0.00006 0.00012 0.00064 0.00069 0.00029 0.00004 0.00025 0.00018 0.00035 -0.00022 -0.00005 -0.00090 -0.00066 -0.00024 0.00009 -0.00001 -0.00004 -0.00003 0.00003 0.00002 -0.00011 -0.00003 -0.00000 -0.00000 0.00001 -0.00002 0.00000 0.00022 0.00000 -0.00001 -0.00005 0.00014 -0.00000 -0.00000 -0.00001 -0.00003 -0.00002 -0.00003 0.00002 0.00003 0.00004 0.00000 -0.00005 0.00002 0.00006 0.00005 -0.00001 -0.00004 -0.00012 -0.00005 -0.00003 -0.00001 0.00003 -0.00000 0.00004 0.00007 0.00001 -0.00005 -0.00012 0.00002 0.00018 -0.00006 -0.00009 0.00005 0.00008 0.00003 -0.00036 0.00016 0.00017 0.00020 0.00021 0.00014 0.00015 -0.00002 0.00000 -0.00002 -0.00000 -0.00049 -0.00035 -0.00055 -0.00042 -0.00000 -0.00008 0.00005 0.00013 0.00016 0.00010 0.00006 -0.00012 -0.00016 0.00015 0.00012 0.00001 -0.00001 0.00002 0.00003 -0.00001 0.00006 -0.00004 0.00003 0.00000 -0.00024 0.00000 0.00001 0.00001 0.00002 -0.00002 0.00004 0.00025 0.00000 0.00002 -0.00029 -0.00007 0.00002 0.00003 0.00001 0.00003 -0.00004 -0.00000 -0.00002 0.00003 -0.00000 0.00009 0.00001 0.00007 0.00012 -0.00003 -0.00000 -0.00020 0.00014 -0.00003 0.00003 0.00000 0.00047 -0.00003 0.00005 -0.00018 -0.00002 -0.00005 -0.00017 0.00001 -0.00008 -0.00016 -0.00008 -0.00001 0.00002 0.00006 -0.00015 0.00039 0.00018 0.00034 0.00013 0.00034 0.00013 -0.00005 -0.00003 -0.00030 -0.00028 -0.00035 -0.00048 -0.00025 -0.00039 0.00006 0.00004 0.00070 0.00082 0.00045 0.00014 0.00031 0.00005 0.00019 -0.00007 0.00007 -0.00089 -0.00067 -0.00022 2.63851 2.63393 2.67407 2.85047 1.90335 1.98691 3.01283 2.73568 1.81657 1.81676 1.83771 1.85343 1.85225 3.41167 1.81789 1.86368 3.40822 3.28226 1.83404 1.83655 1.81794 1.96165 1.91198 1.88395 1.92509 1.87527 1.90441 2.00214 1.99609 1.95517 1.83887 1.84069 1.84921 2.73095 2.07572 1.85304 1.86684 2.75626 2.22655 1.85894 1.74762 2.22982 1.86157 1.78098 1.75126 1.85043 2.11740 3.11115 3.06087 2.85751 3.03514 3.08124 3.07500 -0.88696 3.10245 -3.00638 0.98303 1.18957 -1.10420 -1.08624 0.84717 2.89014 -1.45964 2.27740 0.18744 -1.71778 2.47545 0.33069 -1.61492 -0.39900 1.54533 2.26219 0.16586 2.09633 0.21072 -1.75118 -1.95925 2.36204 2.27535 0.13883 2.13652 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000008 0.001196 0.000319 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.868446e-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 1 1 1 1 5 5 6 7 8 9 10 11 11 12 13 13 15 16 17 19 21 2 3 4 5 6 7 13 11 19 17 21 12 15 17 14 16 19 21 18 20 22 1.3962 1.3938 1.415 1.5084 1.0072 1.0514 1.5945 1.4477 0.9613 0.9614 0.9725 0.9808 0.9801 1.8052 0.962 0.9862 1.8037 1.7369 0.9705 0.9718 0.962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 6 7 7 12 11 6 6 14 11 9 9 12 8 8 15 10 10 16 1 1 1 1 1 1 5 5 5 11 11 11 12 13 13 13 15 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 17 14 16 16 19 12 18 18 15 20 20 16 22 22 112.3921 109.5505 107.9428 110.3005 107.4434 109.115 114.7091 114.367 112.0187 105.3523 105.4655 105.9524 156.4834 118.922 106.1733 106.9602 157.9219 127.545 106.5108 100.1282 127.7694 106.6612 102.0457 100.3497 106.0209 121.3228 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A27 A28 A29 A30 A31 5 5 13 5 5 6 7 16 6 7 13 11 21 13 11 8 18 1 8 18 -1 -1 -1 -2 -2 178.2649 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 175.3796 163.7239 173.8996 176.5385 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 15 7 12 11 11 18 6 6 14 14 11 11 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 12 12 12 13 13 13 13 15 15 5 5 5 5 5 5 11 11 11 11 13 13 13 13 12 12 15 15 17 17 17 21 21 21 21 19 19 6 7 6 7 6 7 12 15 12 15 14 16 14 16 17 17 19 19 9 18 9 10 22 10 22 8 20 -50.8416 177.747 -172.2722 56.3163 68.1379 -63.2735 -62.2337 48.5406 165.6103 -83.6153 130.5053 10.7672 -98.4069 141.8549 18.9438 -92.5304 -22.9007 88.494 129.5884 9.4952 120.0932 12.0702 -100.346 -112.2529 135.3308 130.4191 7.9931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0213537805 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.2022,.0113,.8854;1.338,-.3473,1.6035;-.9559,-.3283,1.5638;.2262,1.3909,.6254;.2061,-.7484,-.4158;1.0553,-.695,-.9702;-.6602,-.6287,-1.0176;-1.5404,2.8521,-1.7488;-4.1098,-.6162,.5557;3.0909,.165,.9918;-1.8599,-.4027,-1.7164;-2.5601,-.8004,-1.1546;2.3924,-.57,-1.7333;2.7704,-1.423,-1.9582;-1.9994,.5667,-1.6554;3.0042,-.162,-1.0757;-3.4879,-1.2964,.2895;-2.7736,-1.2475,.9349;-1.9382,2.2598,-1.108;-1.2906,2.1807,-.3954;3.7408,.4595,.3384;3.6974,1.4179,.3648; 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0.000000 1.396223 0.000000 1.393819 2.318376 0.000000 1.415026 2.296523 2.305120 0.000000 1.508424 2.349983 2.340634 2.382345 0.000000 2.135398 2.575703 3.244409 2.727500 1.007191 0.000000 2.165535 3.294278 2.615838 2.709241 1.051427 1.707038 0.000000 4.363065 5.530460 4.775692 3.319872 4.401608 4.614382 3.861611 0.000000 4.476309 5.620799 3.359358 4.967015 4.545540 5.518228 3.975848 5.464227 0.000000 2.813110 1.850040 4.038218 2.981031 3.361951 3.001148 4.308922 5.899051 7.282840 0.000000 3.349359 4.627755 3.416298 3.567195 2.496031 3.057391 1.447659 3.459928 3.455637 5.657822 0.000000 3.515048 4.812114 3.180499 3.890970 2.891646 3.655741 1.951801 3.978113 2.509661 6.094939 0.980804 0.000000 3.440322 3.442485 4.713303 3.693440 2.598180 1.594452 3.177484 5.296481 7.091294 2.934687 4.339145 5.083847 0.000000 4.165622 4.025654 5.365004 4.590771 3.197321 2.225145 3.771402 6.177773 7.650026 3.491626 4.908116 5.627496 0.961984 0.000000 3.446618 4.790208 3.577146 3.268363 2.897957 3.395015 1.952725 2.510250 3.694918 5.691968 0.980145 1.565593 4.561974 5.258287 0.000000 3.413140 3.111742 4.772767 3.549218 2.992670 2.095440 3.735021 5.522728 7.493526 2.137645 4.981288 5.673813 0.986203 1.565727 5.102739 0.000000 3.788278 4.933629 2.802080 4.424224 3.674563 4.638002 3.111622 5.172126 0.961383 6.568844 2.732760 1.805249 6.212917 6.732493 3.147831 6.654266 0.000000 3.021728 4.095656 1.886793 3.747317 3.204842 4.209106 2.884915 5.064778 1.548064 5.796022 2.931810 2.194774 5.800467 6.362123 3.270919 6.121014 0.970521 0.000000 3.655823 4.923439 3.909536 2.785514 3.730848 4.117246 3.144954 0.961283 4.540587 5.561782 2.736886 3.138225 5.054799 5.925256 1.803704 5.316184 4.230536 4.104478 0.000000 2.896422 4.080389 3.299519 1.857126 3.247828 3.627006 2.921005 1.550560 4.642397 4.686685 2.973480 3.363370 4.569231 5.483895 2.220238 4.688314 4.262629 3.918226 0.971840 0.000000 3.563074 2.763916 4.873571 3.549940 3.852764 3.263720 4.740707 6.092037 8.019376 0.972463 6.051384 6.607178 2.696433 3.184635 6.053281 1.736931 7.274913 6.561558 5.886856 5.063227 0.000000 3.949832 3.280616 5.239250 3.596537 4.413721 3.879965 5.210706 5.923977 8.371173 1.545163 6.420301 6.996180 3.324226 3.914395 6.277968 2.383213 7.689995 6.965345 5.833043 4.989564 0.962010 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.2395,-.8424,.2927;1.4145,-1.5929,.2166;-.8963,-1.6435,.3975;.316,.047,1.3905;.1142,-.0449,-.9815;.9348,.4838,-1.2297;-.7617,.533,-1.0472;-1.3897,2.831,1.992;-4.1827,-1.3143,-.2156;3.0437,-.7643,.5029;-2.0167,1.2543,-1.0232;-2.7126,.5636,-.997;2.2989,1.2722,-1.4745;2.7106,1.2311,-2.343;-2.0457,1.6993,-.1504;2.9485,.9038,-.8304;-3.4014,-1.0828,-.7257;-2.6491,-1.5125,-.2882;-1.6581,2.0026,1.5848;-.9406,1.3674,1.7464;3.7175,-.0737,.382;3.9031,.2728,1.2601; 1.1489974 0.5521538 0.5059009 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 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= 292 RedAO= T EigKep= 2.24D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 2.38540027e-01 9.86751900e-01 4.19486756e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 0.000624036 -0.002826952 -0.000398862 0.007861190 -0.001831065 0.000820589 -0.008973153 -0.002866080 0.000930556 -0.001508127 0.007197022 -0.004096375 0.000514393 -0.001174007 -0.002619194 -0.002996007 0.000317317 0.002577120 0.002771901 0.000132953 0.002418920 0.000795345 0.003468212 -0.002055110 -0.003233746 0.001944493 0.001593006 -0.003582372 -0.001173682 0.004057132 -0.001209820 -0.000593920 -0.001601682 -0.001307262 -0.000320176 -0.000593182 -0.000875774 0.000682386 -0.000792607 0.001835670 -0.002348595 -0.001980800 -0.001120553 0.000697951 -0.000364248 0.002061246 0.000283629 0.000530598 0.000254451 -0.001924211 -0.003726031 0.004383536 0.000934155 0.004256818 -0.002722233 -0.002853794 -0.001296565 0.004393989 -0.000206369 0.004402509 0.000887366 -0.001288392 -0.002904327 0.001145925 0.003749126 0.000841733 0.008973153 0.002761773 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.549730820088 -783.549731192918 -0.000000372830 -783.549731193654 -0.000000000736 -783.549731197657 -0.000000004003 -783.549731197821 -0.000000000164 -783.549731197857 -0.000000000035 -783.549731198 6 7.811831235146e+02 -3.213627889022e+03 9.718280223224e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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) PT13659.900S Fri Sep 30 01:50:40 2022 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 B F F F O H H H H H O H O H H H O H O H O H 0.898405 -0.377396 -0.377692 -0.392124 -0.916629 0.533338 0.570266 0.270732 0.262795 0.298729 -0.735400 0.400927 -0.687561 0.282345 0.380990 0.410330 -0.548817 0.300221 -0.569363 0.294336 -0.562851 0.264419 -0.00000 -24.65716 -24.65583 -24.65581 -19.17289 -19.15293 -19.15069 -19.14638 -19.14318 -19.13770 -6.87786 -1.21475 -1.17311 -1.16893 -1.07427 -1.04753 -1.03995 -1.03406 -1.03263 -1.02008 -0.60375 -0.59887 -0.57229 -0.56688 -0.56386 -0.55874 -0.54694 -0.53450 -0.51469 -0.50777 -0.45460 -0.44455 -0.43353 -0.42460 -0.41870 -0.41741 -0.40964 -0.40349 -0.39697 -0.38786 -0.38198 -0.37066 -0.35373 -0.34522 -0.34335 -0.33891 -0.33141 -0.01602 0.00266 0.01899 0.02566 0.05240 0.06359 0.08039 0.09380 0.09783 0.11332 0.11703 0.12845 0.13203 0.14256 0.15143 0.15433 0.15673 0.16231 0.16441 0.17452 0.18041 0.18930 0.19312 0.19771 0.20350 0.20994 0.22808 0.23358 0.23629 0.24699 0.25167 0.25660 0.26059 0.27270 0.28111 0.28691 0.29175 0.29653 0.30146 0.30998 0.31442 0.32136 0.33837 0.34178 0.35364 0.35758 0.37140 0.37939 0.38656 0.40555 0.42105 0.43298 0.46521 0.47332 0.48322 0.49073 0.49296 0.50624 0.51107 0.53258 0.53950 0.54727 0.55600 0.56454 0.58048 0.59685 0.62727 0.63330 0.63606 0.66629 0.68397 0.76660 0.90682 0.92750 0.93576 0.93912 0.96780 0.97547 0.97695 0.98550 0.99774 1.00318 1.01813 1.01894 1.03774 1.05843 1.06341 1.06942 1.07886 1.09367 1.10470 1.18072 1.21812 1.22068 1.23109 1.25336 1.26679 1.27598 1.28077 1.30221 1.32502 1.32742 1.33579 1.34449 1.35277 1.36818 1.37956 1.38903 1.39286 1.40283 1.41167 1.42716 1.44116 1.45443 1.46479 1.48119 1.49129 1.52313 1.54642 1.56020 1.56714 1.59297 1.60499 1.61852 1.62849 1.67534 1.71206 1.72100 1.73844 1.74667 1.76304 1.81833 1.87756 1.94174 1.96535 1.99076 2.00111 2.00345 2.03082 2.05727 2.07414 2.19441 2.20169 2.23029 2.25311 2.26876 2.27308 2.29244 2.30932 2.35981 2.40219 2.41384 2.45321 2.47631 2.50656 2.52339 2.64874 2.64923 2.66709 2.68256 2.71910 2.75269 2.83102 2.86812 3.07365 3.07516 3.10116 3.10292 3.10621 3.13303 3.16422 3.17758 3.19481 3.20293 3.23212 3.26090 3.27987 3.29363 3.29923 3.30356 3.32336 3.44648 3.60086 3.65959 3.69444 3.69692 3.70760 3.76910 3.78464 3.79848 3.80602 3.81252 3.83097 3.84048 3.86342 3.87348 3.88214 3.88922 3.89070 3.89946 3.91835 3.95220 3.97116 4.07789 4.23655 4.25511 4.38272 4.63869 4.66595 4.95379 4.95989 4.96884 4.97958 5.00475 5.06403 5.33065 5.35307 5.36107 5.36513 5.37876 5.51750 5.60431 5.61988 5.63571 5.63643 5.65187 5.79213 6.29973 6.32474 6.37198 6.40302 6.43429 6.44983 6.49558 6.63197 6.68898 14.53803 49.84624 49.85659 49.86798 49.87822 49.91599 49.95249 66.82033 66.83580 66.84160 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 B F F F O H H H H H O H O H H H O H O H O H 0.913830 -0.364745 -0.380646 -0.393277 -0.871672 0.525592 0.558498 0.282088 0.278738 0.297271 -0.710954 0.387969 -0.684632 0.285712 0.376922 0.407354 -0.589183 0.296778 -0.591940 0.289386 -0.583589 0.270501 -0.00000 3.03971011e-01 9.30287685e-01 4.76016387e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7726 2.3646 1.2099 2.7662 -50.5928 -61.0145 -56.5036 6.6097 -4.0952 3.3886 5.4442 -4.9776 -0.4666 6.6097 -4.0952 3.3886 -28.6330 15.7376 -0.0786 -10.1290 -8.2343 19.0351 37.7094 13.8511 22.1777 -2.4926 -1467.4538 -539.3441 -379.6128 146.7323 -1.9391 -16.7743 63.2966 -45.6990 3.2154 -363.3422 -303.0954 -141.9295 -28.0522 -27.1375 15.3044 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.5497312 4.643E-9 1.116E-5 4.7193062,0.9632986,-5.6826048,-0.2871554,-5.1843259,-0.3997838 C01 [X(B1F3H12O6)] 0.2970827 0.862564 -0.5934226 -0.000041543 0.000015899 -0.000039209 0.000031284 -0.000007853 0.000017804 0.000007336 -0.000000149 0.000003281 -0.000001976 -0.000007403 0.000005619 -0.000003641 -0.000001048 0.000011714 0.000021710 -0.000001080 -0.000003788 -0.000003033 0.000001841 -0.000005384 -0.000000904 -0.000004829 -0.000003134 0.000001292 -0.000004865 0.000002802 -0.000006269 -0.000004240 -0.000006833 0.000008061 -0.000003029 0.000012636 0.000004085 0.000000708 -0.000032211 -0.000005745 0.000001292 0.000000158 -0.000000719 0.000000036 0.000003672 -0.000008365 0.000005668 0.000014277 -0.000009335 -0.000004471 -0.000005039 -0.000002966 0.000006788 0.000011269 -0.000002236 -0.000001595 0.000000794 0.000003884 0.000004367 0.000004210 -0.000000258 -0.000004077 -0.000001875 0.000008098 0.000013083 0.000005900 0.000001238 -0.000005044 0.000003338 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.1614,-.0721,.8472;1.3164,-.4252,1.5478;-1.0019,-.4003,1.5414;.1871,1.313,.5593;.1487,-.8457,-.4477;.9997,-.7847,-.9829;-.7033,-.6828,-1.0419;-1.4743,3.0358,-1.7415;-4.2265,-.9547,.7802;2.9451,.287,1.0354;-1.9353,-.3933,-1.7449;-2.6512,-.7194,-1.1592;2.4,-.5755,-1.7162;2.8699,-1.3457,-2.0501;-2.0121,.5838,-1.746;2.992,-.14,-1.0587;-3.4051,-1.264,.3881;-2.6981,-1.035,1.0123;-1.7378,2.2826,-1.2054;-1.0522,2.171,-.5257;3.6457,.528,.4054;3.7796,1.4752,.5068; Gaussian 16 GINC-CIBELES2-171 LAMSABHI Optimization 6Agua-BF3 CONF25 gas EM64L-G16RevC.01 60 C1[X(BF3H12O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.1614,-.0721,.8472;1.3164,-.4252,1.5478;-1.0019,-.4003,1.5414;.1871,1.313,.5593;.1487,-.8457,-.4477;.9997,-.7847,-.9829;-.7033,-.6828,-1.0419;-1.4743,3.0358,-1.7415;-4.2265,-.9547,.7802;2.9451,.287,1.0354;-1.9353,-.3933,-1.7449;-2.6512,-.7194,-1.1592;2.4,-.5755,-1.7162;2.8699,-1.3457,-2.0501;-2.0121,.5838,-1.746;2.992,-.14,-1.0587;-3.4051,-1.264,.3881;-2.698,-1.035,1.0123;-1.7378,2.2826,-1.2054;-1.0522,2.171,-.5257;3.6457,.528,.4054;3.7796,1.4752,.5068; Optimization 6Agua-BF3 CONF25 gas 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 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 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF25/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 1 1 1 1 5 5 6 7 8 9 10 11 11 12 13 13 15 16 17 19 21 2 3 4 5 6 7 13 11 19 17 21 12 15 17 14 16 19 21 18 20 22 1.3962 1.3938 1.415 1.5084 1.0072 1.0514 1.5945 1.4477 0.9613 0.9614 0.9725 0.9808 0.9801 1.8052 0.962 0.9862 1.8037 1.7369 0.9705 0.9718 0.962 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 6 7 7 12 11 6 6 14 11 9 9 12 8 8 15 10 10 16 1 1 1 1 1 1 5 5 5 11 11 11 12 13 13 13 15 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 17 14 16 16 19 12 18 18 15 20 20 16 22 22 112.3921 109.5505 107.9428 110.3005 107.4434 109.115 114.7091 114.367 112.0187 105.3523 105.4655 105.9524 156.4834 118.922 106.1733 106.9602 157.9219 127.545 106.5108 100.1282 127.7694 106.6612 102.0457 100.3497 106.0209 121.3228 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A27 A28 A29 A30 A31 A32 5 5 13 5 5 13 6 7 16 6 7 16 13 11 21 13 11 21 8 18 1 8 18 1 -1 -1 -1 -2 -2 -2 178.2649 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.3796 163.7239 173.8996 176.5385 176.1931 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 15 7 12 11 11 18 6 6 14 14 11 11 20 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 12 12 12 13 13 13 13 15 15 15 5 5 5 5 5 5 11 11 11 11 13 13 13 13 12 12 15 15 17 17 17 21 21 21 21 19 19 19 6 7 6 7 6 7 12 15 12 15 14 16 14 16 17 17 19 19 9 18 9 10 22 10 22 8 20 8 -50.8416 177.747 -172.2722 56.3163 68.1379 -63.2735 -62.2337 48.5406 165.6103 -83.6153 130.5053 10.7672 -98.4069 141.8549 18.9438 -92.5304 -22.9007 88.494 129.5884 9.4952 120.0932 12.0702 -100.346 -112.2529 135.3308 130.4191 7.9931 122.4261 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00046 0.00055 0.00074 0.00175 0.00230 0.00311 0.00354 0.00464 0.00580 0.00771 0.01129 0.01171 0.01300 0.01505 0.01706 0.01982 0.02136 0.02244 0.02493 0.02783 0.02821 0.03129 0.03277 0.03345 0.03404 0.04124 0.05178 0.05273 0.05868 0.06274 0.06830 0.08129 0.08335 0.09369 0.09686 0.09940 0.11484 0.12196 0.14807 0.19034 0.20094 0.27881 0.29308 0.30060 0.34340 0.38846 0.39727 0.45823 0.46266 0.47730 0.49210 0.49373 0.50131 0.54033 0.54092 0.54267 0.54312 0.64221 0.98404 1.06857 Angle between quadratic step and forces= 76.73 degrees. 1 2 3 0.00133417 0.00000391 0.00000000 0.00000241 0.00000042 0.00000042 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.63848 2.63394 2.67401 2.85051 1.90332 1.98691 3.01308 2.73568 1.81656 1.81675 1.83769 1.85345 1.85221 3.41143 1.81789 1.86365 3.40851 3.28232 1.83402 1.83651 1.81794 1.96161 1.91202 1.88396 1.92511 1.87524 1.90442 2.00205 1.99608 1.95509 1.83875 1.84072 1.84922 2.73115 2.07558 1.85307 1.86681 2.75626 2.22608 1.85896 1.74757 2.23000 1.86159 1.78103 1.75143 1.85041 2.11748 3.11131 3.06095 2.85752 3.03512 3.08118 3.07515 -0.88735 3.10227 -3.00672 0.98291 1.18923 -1.10433 -1.08618 0.84719 2.89045 -1.45936 2.27775 0.18792 -1.71752 2.47584 0.33063 -1.61496 -0.39969 1.54451 2.26174 0.16572 2.09602 0.21067 -1.75137 -1.95918 2.36197 2.27624 0.13951 2.13674 0.00004 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00021 -0.00005 -0.00005 -0.00011 0.00010 0.00000 -0.00050 -0.00005 0.00001 -0.00002 0.00002 -0.00013 0.00008 0.00156 0.00001 -0.00002 -0.00089 0.00029 -0.00002 0.00000 -0.00002 -0.00006 -0.00006 -0.00007 0.00002 0.00009 0.00009 0.00001 -0.00006 0.00012 0.00037 0.00003 0.00006 -0.00147 -0.00046 -0.00000 -0.00011 0.00098 0.00211 0.00010 0.00037 -0.00182 -0.00003 -0.00034 -0.00041 0.00007 0.00100 -0.00000 -0.00004 0.00004 0.00024 -0.00012 -0.00062 0.00065 0.00051 0.00071 0.00058 0.00058 0.00044 -0.00154 -0.00134 -0.00159 -0.00140 -0.00121 -0.00081 -0.00116 -0.00076 0.00161 0.00140 0.00435 0.00480 0.00128 -0.00061 0.00189 -0.00005 -0.00025 0.00071 0.00051 -0.00609 -0.00434 -0.00176 0.00021 -0.00005 -0.00005 -0.00011 0.00010 0.00000 -0.00050 -0.00005 0.00001 -0.00002 0.00002 -0.00013 0.00008 0.00156 0.00001 -0.00002 -0.00089 0.00029 -0.00002 0.00000 -0.00002 -0.00006 -0.00006 -0.00007 0.00002 0.00009 0.00009 0.00001 -0.00006 0.00012 0.00037 0.00003 0.00006 -0.00147 -0.00046 -0.00000 -0.00011 0.00098 0.00211 0.00010 0.00037 -0.00182 -0.00003 -0.00034 -0.00041 0.00008 0.00100 -0.00000 -0.00004 0.00004 0.00024 -0.00012 -0.00062 0.00065 0.00051 0.00071 0.00058 0.00058 0.00044 -0.00154 -0.00134 -0.00159 -0.00140 -0.00121 -0.00081 -0.00116 -0.00076 0.00161 0.00140 0.00435 0.00480 0.00128 -0.00061 0.00189 -0.00005 -0.00025 0.00071 0.00051 -0.00609 -0.00434 -0.00176 2.63869 2.63389 2.67396 2.85040 1.90342 1.98691 3.01258 2.73563 1.81657 1.81673 1.83771 1.85332 1.85229 3.41298 1.81789 1.86363 3.40762 3.28261 1.83400 1.83651 1.81792 1.96155 1.91195 1.88388 1.92513 1.87533 1.90450 2.00206 1.99602 1.95522 1.83911 1.84075 1.84928 2.72968 2.07512 1.85307 1.86670 2.75724 2.22819 1.85906 1.74794 2.22817 1.86156 1.78069 1.75102 1.85049 2.11848 3.11131 3.06091 2.85756 3.03536 3.08106 3.07452 -0.88671 3.10278 -3.00601 0.98348 1.18981 -1.10389 -1.08772 0.84585 2.88885 -1.46076 2.27654 0.18712 -1.71868 2.47508 0.33224 -1.61356 -0.39534 1.54931 2.26303 0.16512 2.09791 0.21061 -1.75162 -1.95847 2.36248 2.27015 0.13517 2.13498 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000008 0.007597 0.001334 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.657153e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 677.0883093717 22 22 22 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) -0.0212973844 0.000000 1.396223 0.000000 1.393819 2.318376 0.000000 1.415026 2.296523 2.305120 0.000000 1.508424 2.349983 2.340634 2.382345 0.000000 2.135398 2.575703 3.244409 2.727500 1.007191 0.000000 2.165535 3.294278 2.615838 2.709241 1.051427 1.707038 0.000000 4.363065 5.530460 4.775692 3.319872 4.401608 4.614382 3.861611 0.000000 4.476309 5.620799 3.359358 4.967015 4.545540 5.518228 3.975848 5.464227 0.000000 2.813110 1.850040 4.038218 2.981031 3.361951 3.001148 4.308922 5.899051 7.282840 0.000000 3.349359 4.627755 3.416298 3.567195 2.496031 3.057391 1.447659 3.459928 3.455637 5.657822 0.000000 3.515048 4.812114 3.180499 3.890970 2.891646 3.655741 1.951801 3.978113 2.509661 6.094939 0.980804 0.000000 3.440322 3.442485 4.713303 3.693440 2.598180 1.594452 3.177484 5.296481 7.091294 2.934687 4.339145 5.083847 0.000000 4.165622 4.025654 5.365004 4.590771 3.197321 2.225145 3.771402 6.177773 7.650026 3.491626 4.908116 5.627496 0.961984 0.000000 3.446618 4.790208 3.577146 3.268363 2.897957 3.395015 1.952725 2.510250 3.694918 5.691968 0.980145 1.565593 4.561974 5.258287 0.000000 3.413140 3.111742 4.772767 3.549218 2.992670 2.095440 3.735021 5.522728 7.493526 2.137645 4.981288 5.673813 0.986203 1.565727 5.102739 0.000000 3.788278 4.933629 2.802080 4.424224 3.674563 4.638002 3.111622 5.172126 0.961383 6.568844 2.732760 1.805249 6.212917 6.732493 3.147831 6.654266 0.000000 3.021728 4.095656 1.886793 3.747317 3.204842 4.209106 2.884915 5.064778 1.548064 5.796022 2.931810 2.194774 5.800467 6.362123 3.270919 6.121014 0.970521 0.000000 3.655823 4.923439 3.909536 2.785514 3.730848 4.117246 3.144954 0.961283 4.540587 5.561782 2.736886 3.138225 5.054799 5.925256 1.803704 5.316184 4.230536 4.104478 0.000000 2.896422 4.080389 3.299519 1.857126 3.247828 3.627006 2.921005 1.550560 4.642397 4.686685 2.973480 3.363370 4.569231 5.483895 2.220238 4.688314 4.262629 3.918226 0.971840 0.000000 3.563074 2.763916 4.873571 3.549940 3.852764 3.263720 4.740707 6.092037 8.019376 0.972463 6.051384 6.607178 2.696433 3.184635 6.053281 1.736931 7.274913 6.561558 5.886856 5.063227 0.000000 3.949832 3.280616 5.239250 3.596537 4.413721 3.879965 5.210706 5.923977 8.371173 1.545163 6.420301 6.996180 3.324226 3.914395 6.277968 2.383213 7.689995 6.965345 5.833043 4.989564 0.962010 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.2395,-.8424,.2927;1.4145,-1.5929,.2166;-.8963,-1.6435,.3975;.316,.047,1.3905;.1142,-.0449,-.9815;.9348,.4838,-1.2297;-.7617,.533,-1.0472;-1.3897,2.831,1.992;-4.1827,-1.3143,-.2156;3.0437,-.7643,.5029;-2.0167,1.2543,-1.0232;-2.7126,.5636,-.997;2.2989,1.2722,-1.4745;2.7106,1.2311,-2.343;-2.0457,1.6993,-.1504;2.9485,.9038,-.8304;-3.4014,-1.0828,-.7257;-2.6491,-1.5125,-.2882;-1.6581,2.0026,1.5848;-.9406,1.3674,1.7464;3.7175,-.0737,.382;3.9031,.2728,1.2601; 1.1489974 0.5521538 0.5059009 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= 292 RedAO= T EigKep= 2.24D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.549731197837 -783.549731198 1 7.811831265921e+02 -3.213627907146e+03 9.718280373693e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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. 6851 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=928920978. 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= 42778 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 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.64D-14 1.45D-09 XBig12= 3.13D+01 1.11D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.64D-14 1.45D-09 XBig12= 2.01D+00 2.10D-01. 66 vectors produced by pass 2 Test12= 1.64D-14 1.45D-09 XBig12= 2.05D-02 2.26D-02. 66 vectors produced by pass 3 Test12= 1.64D-14 1.45D-09 XBig12= 1.13D-04 1.29D-03. 66 vectors produced by pass 4 Test12= 1.64D-14 1.45D-09 XBig12= 2.16D-07 3.96D-05. 43 vectors produced by pass 5 Test12= 1.64D-14 1.45D-09 XBig12= 1.83D-10 9.26D-07. 6 vectors produced by pass 6 Test12= 1.64D-14 1.45D-09 XBig12= 1.27D-13 2.80D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 379 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 66.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 74.255 0.896 63.078 0.788 -0.126 61.295 81.592 0.874 75.355 0.726 0.473 74.311 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3280.700S Fri Sep 30 01:57:51 2022 -24.65716 -24.65583 -24.65581 -19.17289 -19.15293 -19.15069 -19.14638 -19.14318 -19.13770 -6.87786 -1.21475 -1.17311 -1.16893 -1.07427 -1.04753 -1.03995 -1.03406 -1.03263 -1.02008 -0.60375 -0.59887 -0.57229 -0.56688 -0.56386 -0.55874 -0.54694 -0.53450 -0.51469 -0.50777 -0.45460 -0.44455 -0.43353 -0.42460 -0.41870 -0.41741 -0.40964 -0.40349 -0.39697 -0.38786 -0.38198 -0.37066 -0.35373 -0.34522 -0.34335 -0.33891 -0.33141 -0.01602 0.00266 0.01899 0.02566 0.05240 0.06359 0.08039 0.09380 0.09783 0.11332 0.11703 0.12845 0.13203 0.14256 0.15143 0.15433 0.15673 0.16231 0.16441 0.17452 0.18041 0.18930 0.19312 0.19771 0.20350 0.20994 0.22808 0.23358 0.23629 0.24699 0.25167 0.25660 0.26059 0.27270 0.28111 0.28691 0.29175 0.29653 0.30146 0.30998 0.31442 0.32136 0.33837 0.34178 0.35364 0.35758 0.37140 0.37939 0.38656 0.40555 0.42105 0.43298 0.46521 0.47332 0.48322 0.49073 0.49296 0.50624 0.51107 0.53258 0.53950 0.54727 0.55600 0.56454 0.58048 0.59685 0.62727 0.63330 0.63606 0.66629 0.68397 0.76660 0.90682 0.92750 0.93576 0.93912 0.96780 0.97547 0.97695 0.98550 0.99774 1.00318 1.01813 1.01894 1.03774 1.05843 1.06341 1.06942 1.07886 1.09367 1.10470 1.18072 1.21812 1.22068 1.23109 1.25336 1.26679 1.27598 1.28077 1.30221 1.32502 1.32742 1.33579 1.34449 1.35277 1.36818 1.37956 1.38903 1.39286 1.40283 1.41167 1.42716 1.44116 1.45443 1.46479 1.48119 1.49129 1.52313 1.54642 1.56020 1.56714 1.59297 1.60499 1.61852 1.62849 1.67534 1.71206 1.72100 1.73844 1.74667 1.76304 1.81833 1.87756 1.94174 1.96535 1.99076 2.00111 2.00345 2.03082 2.05727 2.07414 2.19441 2.20169 2.23029 2.25311 2.26876 2.27308 2.29244 2.30932 2.35981 2.40219 2.41384 2.45321 2.47631 2.50656 2.52339 2.64874 2.64923 2.66709 2.68256 2.71910 2.75269 2.83102 2.86812 3.07365 3.07516 3.10116 3.10292 3.10621 3.13303 3.16422 3.17758 3.19481 3.20293 3.23212 3.26090 3.27987 3.29363 3.29923 3.30356 3.32336 3.44648 3.60086 3.65959 3.69444 3.69692 3.70760 3.76910 3.78464 3.79848 3.80602 3.81252 3.83097 3.84048 3.86342 3.87348 3.88214 3.88922 3.89070 3.89946 3.91835 3.95220 3.97116 4.07789 4.23655 4.25512 4.38272 4.63869 4.66595 4.95378 4.95989 4.96884 4.97958 5.00475 5.06403 5.33065 5.35307 5.36107 5.36513 5.37876 5.51750 5.60431 5.61988 5.63571 5.63643 5.65187 5.79213 6.29973 6.32474 6.37198 6.40302 6.43429 6.44983 6.49558 6.63197 6.68898 14.53803 49.84624 49.85659 49.86798 49.87822 49.91599 49.95249 66.82033 66.83580 66.84160 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 B F F F O H H H H H O H O H H H O H O H O H 0.913831 -0.364745 -0.380646 -0.393278 -0.871672 0.525592 0.558498 0.282088 0.278738 0.297271 -0.710954 0.387969 -0.684632 0.285712 0.376922 0.407354 -0.589183 0.296779 -0.591940 0.289386 -0.583589 0.270501 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 0.913831 -0.364745 -0.380646 -0.393278 0.212419 0.053936 0.008433 -0.013667 -0.020466 -0.015818 -0.00000 3.03971411e-01 9.30287465e-01 4.76016631e-01 7.42547083e+01 8.96358202e-01 6.30781724e+01 7.88481518e-01 -1.25992185e-01 6.12953935e+01 -5.7136 -1.0029 0.0006 0.0007 0.0012 1.7688 21.1322 29.8827 39.7082 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.1291 29.8810 39.7038 46.1645 75.8471 93.4232 106.9534 137.1096 168.3083 186.9052 196.0385 201.5147 223.0827 225.9457 237.8252 243.4609 271.9318 280.9986 308.1544 346.9350 352.4088 363.4935 376.2186 402.4814 481.2275 497.0652 511.2331 521.3843 530.9752 578.2208 610.0987 618.5407 740.3606 790.4893 889.3472 916.7116 941.8738 982.9349 1052.9231 1080.0697 1297.0514 1375.9715 1627.5839 1631.2269 1633.4229 1653.3958 1687.8598 1742.7900 2292.6250 3012.6572 3412.3205 3516.7637 3540.8073 3686.4567 3694.0517 3720.4439 3878.6597 3885.6704 3895.1276 3896.5376 5.8887 5.0292 6.1229 5.5245 6.5379 8.8438 7.6853 5.4662 6.3352 5.9724 1.2625 1.1085 1.4202 2.3235 5.8198 5.2360 5.8576 6.2708 1.1848 1.3271 1.1425 1.3136 2.5569 5.0302 1.7997 5.0311 3.2475 1.5233 1.9774 1.1212 1.0722 1.0979 11.6427 1.0426 1.0856 1.1495 5.2329 1.2247 5.7739 3.8144 1.1336 1.1683 1.0804 1.0826 1.0792 1.0748 1.0725 1.0582 1.1115 1.0719 1.0636 1.0469 1.0843 1.0561 1.0560 1.0542 1.0672 1.0718 1.0726 1.0739 0.0015 0.0026 0.0057 0.0069 0.0222 0.0455 0.0518 0.0605 0.1057 0.1229 0.0286 0.0265 0.0416 0.0699 0.1939 0.1829 0.2552 0.2917 0.0663 0.0941 0.0836 0.1023 0.2132 0.4801 0.2456 0.7324 0.5001 0.2440 0.3285 0.2209 0.2351 0.2475 3.7600 0.3838 0.5059 0.5692 2.7351 0.6972 3.7715 2.6217 1.1236 1.3032 1.6862 1.6973 1.6964 1.7311 1.8002 1.8937 3.4422 5.7318 7.2968 7.6283 8.0094 8.4562 8.4900 8.5969 9.4596 9.5343 9.5882 9.6065 1.5286 3.1612 4.1050 4.4206 1.7728 0.7729 2.9215 0.6178 11.5715 3.8301 134.6736 101.7521 136.4261 38.2547 4.3221 27.6024 14.4091 37.2140 111.0995 99.6921 47.3059 1.6406 39.6164 134.4800 33.1090 17.4421 19.5928 78.1953 121.7005 191.8828 148.8930 229.9206 0.2722 15.4886 194.2458 236.9798 332.1121 70.6035 366.3603 307.1218 247.4521 88.4215 61.3095 99.7148 64.3741 16.2550 55.0643 55.3523 2776.3981 1535.8776 744.8323 352.5772 751.7175 410.7223 285.4098 290.2339 91.2974 96.3093 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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) 0 1-A -783.5497312 1.431E-9 1.116E-5 0.1634831 0.1821237 -783.3676075 -783.3666633 -783.4337325 4.7193064,0.9632988,-5.6826051,-0.2871568,-5.1843269,-0.399784 C01 [X(B1F3H12O6)] 0.2970831 0.8625641 -0.5934222 2.0248705 0.060708 -0.0017194 -0.0603922 1.7856138 0.0187576 0.0299101 -0.024019 1.8830358 -1.1056177 0.052388 -0.2228468 0.0673801 -0.4834241 0.0879897 -0.2631986 0.0847808 -0.6483309 -1.0754593 -0.1905099 0.2299648 -0.1716035 -0.4920335 0.0557368 0.2462247 0.07946 -0.6445423 -0.5730007 0.0538968 -0.0723241 0.0899664 -1.0712534 0.1273968 -0.074909 0.1411943 -0.5524594 -1.4443301 0.0835667 -0.067552 0.0982208 -0.6251792 -0.1755143 -0.0884346 -0.1644213 -1.0823949 1.1143416 -0.027672 -0.4130612 0.0164469 0.2856801 -0.0055835 -0.4659244 0.0186911 0.4425207 1.2830583 -0.1385639 0.5330008 -0.1887727 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0.0457222 0.1032064 0.3306123 -0.0471032 0.0708231 -0.0256143 0.2666429 -0.5711175 0.1607007 -0.0621428 0.1353696 -0.7845431 -0.0147417 -0.0523873 -0.0280397 -0.6304943 0.3831004 -0.1684075 0.1044874 -0.1471108 0.3794262 -0.0900121 0.1207706 -0.0993193 0.4191146 -0.8035587 -0.1334906 -0.1237324 -0.1415136 -0.5022317 -0.0226756 -0.1121184 -0.0169061 -0.7297694 0.3593016 0.0469824 0.0353015 0.0124096 0.2171512 -0.0267111 0.0205465 -0.05862 0.2805303 74.1251707|1.7597337|61.704117|0.2519967|-0.5713366|62.7989865 -0.000041542 0.000015887 -0.000039207 0.000031254 -0.000007843 0.000017784 0.000007363 -0.000000143 0.000003261 -0.000001983 -0.000007431 0.000005622 -0.000003632 -0.000001011 0.000011723 0.000021687 -0.000001087 -0.000003775 -0.000003016 0.000001829 -0.000005374 -0.000000895 -0.000004803 -0.000003157 0.000001269 -0.000004857 0.000002808 -0.000006237 -0.000004230 -0.000006847 0.000008070 -0.000003017 0.000012625 0.000004073 0.000000707 -0.000032201 -0.000005749 0.000001305 0.000000152 -0.000000713 0.000000021 0.000003667 -0.000008365 0.000005666 0.000014277 -0.000009329 -0.000004466 -0.000005026 -0.000002970 0.000006764 0.000011251 -0.000002206 -0.000001579 0.000000805 0.000003865 0.000004347 0.000004224 -0.000000245 -0.000004090 -0.000001861 0.000008064 0.000013085 0.000005909 0.000001236 -0.000005056 0.000003341 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.1614,-.0721,.8472;1.3164,-.4252,1.5478;-1.0019,-.4003,1.5414;.1871,1.313,.5593;.1487,-.8457,-.4477;.9997,-.7847,-.9829;-.7033,-.6828,-1.0419;-1.4743,3.0358,-1.7415;-4.2265,-.9547,.7802;2.9451,.287,1.0354;-1.9353,-.3933,-1.7449;-2.6512,-.7194,-1.1592;2.4,-.5755,-1.7162;2.8699,-1.3457,-2.0501;-2.0121,.5838,-1.746;2.992,-.14,-1.0587;-3.4051,-1.264,.3881;-2.6981,-1.035,1.0123;-1.7378,2.2826,-1.2054;-1.0522,2.171,-.5257;3.6457,.528,.4054;3.7796,1.4752,.5068; Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.1614,-.0721,.8472;1.3164,-.4252,1.5478;-1.0019,-.4003,1.5414;.1871,1.313,.5593;.1487,-.8457,-.4477;.9997,-.7847,-.9829;-.7033,-.6828,-1.0419;-1.4743,3.0358,-1.7415;-4.2265,-.9547,.7802;2.9451,.287,1.0354;-1.9353,-.3933,-1.7449;-2.6512,-.7194,-1.1592;2.4,-.5755,-1.7162;2.8699,-1.3457,-2.0501;-2.0121,.5838,-1.746;2.992,-.14,-1.0587;-3.4051,-1.264,.3881;-2.698,-1.035,1.0123;-1.7378,2.2826,-1.2054;-1.0522,2.171,-.5257;3.6457,.528,.4054;3.7796,1.4752,.5068; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 6Agua-BF3 CONF25 gas 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 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 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 677.0883093717 22 22 22 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) -0.0212973844 0.000000 1.396223 0.000000 1.393819 2.318376 0.000000 1.415026 2.296523 2.305120 0.000000 1.508424 2.349983 2.340634 2.382345 0.000000 2.135398 2.575703 3.244409 2.727500 1.007191 0.000000 2.165535 3.294278 2.615838 2.709241 1.051427 1.707038 0.000000 4.363065 5.530460 4.775692 3.319872 4.401608 4.614382 3.861611 0.000000 4.476309 5.620799 3.359358 4.967015 4.545540 5.518228 3.975848 5.464227 0.000000 2.813110 1.850040 4.038218 2.981031 3.361951 3.001148 4.308922 5.899051 7.282840 0.000000 3.349359 4.627755 3.416298 3.567195 2.496031 3.057391 1.447659 3.459928 3.455637 5.657822 0.000000 3.515048 4.812114 3.180499 3.890970 2.891646 3.655741 1.951801 3.978113 2.509661 6.094939 0.980804 0.000000 3.440322 3.442485 4.713303 3.693440 2.598180 1.594452 3.177484 5.296481 7.091294 2.934687 4.339145 5.083847 0.000000 4.165622 4.025654 5.365004 4.590771 3.197321 2.225145 3.771402 6.177773 7.650026 3.491626 4.908116 5.627496 0.961984 0.000000 3.446618 4.790208 3.577146 3.268363 2.897957 3.395015 1.952725 2.510250 3.694918 5.691968 0.980145 1.565593 4.561974 5.258287 0.000000 3.413140 3.111742 4.772767 3.549218 2.992670 2.095440 3.735021 5.522728 7.493526 2.137645 4.981288 5.673813 0.986203 1.565727 5.102739 0.000000 3.788278 4.933629 2.802080 4.424224 3.674563 4.638002 3.111622 5.172126 0.961383 6.568844 2.732760 1.805249 6.212917 6.732493 3.147831 6.654266 0.000000 3.021728 4.095656 1.886793 3.747317 3.204842 4.209106 2.884915 5.064778 1.548064 5.796022 2.931810 2.194774 5.800467 6.362123 3.270919 6.121014 0.970521 0.000000 3.655823 4.923439 3.909536 2.785514 3.730848 4.117246 3.144954 0.961283 4.540587 5.561782 2.736886 3.138225 5.054799 5.925256 1.803704 5.316184 4.230536 4.104478 0.000000 2.896422 4.080389 3.299519 1.857126 3.247828 3.627006 2.921005 1.550560 4.642397 4.686685 2.973480 3.363370 4.569231 5.483895 2.220238 4.688314 4.262629 3.918226 0.971840 0.000000 3.563074 2.763916 4.873571 3.549940 3.852764 3.263720 4.740707 6.092037 8.019376 0.972463 6.051384 6.607178 2.696433 3.184635 6.053281 1.736931 7.274913 6.561558 5.886856 5.063227 0.000000 3.949832 3.280616 5.239250 3.596537 4.413721 3.879965 5.210706 5.923977 8.371173 1.545163 6.420301 6.996180 3.324226 3.914395 6.277968 2.383213 7.689995 6.965345 5.833043 4.989564 0.962010 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.2395,-.8424,.2927;1.4145,-1.5929,.2166;-.8963,-1.6435,.3975;.316,.047,1.3905;.1142,-.0449,-.9815;.9348,.4838,-1.2297;-.7617,.533,-1.0472;-1.3897,2.831,1.992;-4.1827,-1.3143,-.2156;3.0437,-.7643,.5029;-2.0167,1.2543,-1.0232;-2.7126,.5636,-.997;2.2989,1.2722,-1.4745;2.7106,1.2311,-2.343;-2.0457,1.6993,-.1504;2.9485,.9038,-.8304;-3.4014,-1.0828,-.7257;-2.6491,-1.5125,-.2882;-1.6581,2.0026,1.5848;-.9406,1.3674,1.7464;3.7175,-.0737,.382;3.9031,.2728,1.2601; 1.1489974 0.5521538 0.5059009 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= 292 RedAO= T EigKep= 2.24D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.549731197864 -783.549731198 1 7.811831214752e+02 -3.213627903853e+03 9.718280391929e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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. PT46.200S Fri Sep 30 01:57:57 2022 -24.65716 -24.65583 -24.65581 -19.17289 -19.15293 -19.15069 -19.14638 -19.14318 -19.13770 -6.87786 -1.21475 -1.17311 -1.16893 -1.07427 -1.04753 -1.03995 -1.03406 -1.03263 -1.02008 -0.60375 -0.59887 -0.57229 -0.56688 -0.56386 -0.55874 -0.54694 -0.53450 -0.51469 -0.50777 -0.45460 -0.44455 -0.43353 -0.42460 -0.41870 -0.41741 -0.40964 -0.40349 -0.39697 -0.38786 -0.38198 -0.37066 -0.35373 -0.34522 -0.34335 -0.33891 -0.33141 -0.01602 0.00266 0.01899 0.02566 0.05240 0.06359 0.08039 0.09380 0.09783 0.11332 0.11703 0.12845 0.13203 0.14256 0.15143 0.15433 0.15673 0.16231 0.16441 0.17452 0.18041 0.18930 0.19312 0.19771 0.20350 0.20994 0.22808 0.23358 0.23629 0.24699 0.25167 0.25660 0.26059 0.27270 0.28111 0.28691 0.29175 0.29653 0.30146 0.30998 0.31442 0.32136 0.33837 0.34178 0.35364 0.35758 0.37140 0.37939 0.38656 0.40555 0.42105 0.43298 0.46521 0.47332 0.48322 0.49073 0.49296 0.50624 0.51107 0.53258 0.53950 0.54727 0.55600 0.56454 0.58048 0.59685 0.62727 0.63330 0.63606 0.66629 0.68397 0.76660 0.90682 0.92750 0.93576 0.93912 0.96780 0.97547 0.97695 0.98550 0.99774 1.00318 1.01813 1.01894 1.03774 1.05843 1.06341 1.06942 1.07886 1.09367 1.10470 1.18072 1.21812 1.22068 1.23109 1.25336 1.26679 1.27598 1.28077 1.30221 1.32502 1.32742 1.33579 1.34449 1.35277 1.36818 1.37956 1.38903 1.39286 1.40283 1.41167 1.42716 1.44116 1.45443 1.46479 1.48119 1.49129 1.52313 1.54642 1.56020 1.56714 1.59297 1.60499 1.61852 1.62849 1.67534 1.71206 1.72100 1.73844 1.74667 1.76304 1.81833 1.87756 1.94174 1.96535 1.99076 2.00111 2.00345 2.03082 2.05727 2.07414 2.19441 2.20169 2.23029 2.25311 2.26876 2.27308 2.29244 2.30932 2.35981 2.40219 2.41384 2.45321 2.47631 2.50656 2.52339 2.64874 2.64923 2.66709 2.68256 2.71910 2.75269 2.83102 2.86812 3.07365 3.07516 3.10116 3.10292 3.10621 3.13303 3.16422 3.17758 3.19481 3.20293 3.23212 3.26090 3.27987 3.29363 3.29923 3.30356 3.32336 3.44648 3.60086 3.65959 3.69444 3.69692 3.70760 3.76910 3.78464 3.79848 3.80602 3.81252 3.83097 3.84048 3.86342 3.87348 3.88214 3.88922 3.89070 3.89946 3.91835 3.95220 3.97116 4.07789 4.23655 4.25512 4.38272 4.63869 4.66595 4.95379 4.95989 4.96884 4.97958 5.00475 5.06403 5.33065 5.35307 5.36107 5.36513 5.37876 5.51750 5.60431 5.61988 5.63571 5.63643 5.65187 5.79213 6.29973 6.32474 6.37198 6.40302 6.43429 6.44983 6.49558 6.63197 6.68898 14.53803 49.84624 49.85659 49.86798 49.87822 49.91599 49.95249 66.82033 66.83580 66.84160 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 B F F F O H H H H H O H O H H H O H O H O H 0.913830 -0.364745 -0.380646 -0.393277 -0.871672 0.525592 0.558498 0.282088 0.278738 0.297271 -0.710954 0.387969 -0.684632 0.285712 0.376922 0.407354 -0.589183 0.296778 -0.591940 0.289386 -0.583590 0.270501 0.00000 0.7726 2.3646 1.2099 2.7662 -50.5928 -61.0145 -56.5036 6.6097 -4.0952 3.3886 5.4442 -4.9776 -0.4666 6.6097 -4.0952 3.3886 -28.6330 15.7376 -0.0786 -10.1290 -8.2343 19.0351 37.7094 13.8511 22.1777 -2.4926 -1467.4539 -539.3441 -379.6128 146.7323 -1.9391 -16.7743 63.2966 -45.6990 3.2154 -363.3422 -303.0954 -141.9295 -28.0522 -27.1375 15.3044 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-171 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-BF3 CONF25 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5497312 RMSD=1.768e-09 Dipole=0.2970826,0.8625641,-0.5934225 Quadrupole=4.719306,0.9632986,-5.6826046,-0.2871555,-5.1843248,-0.3997832 PG=C01 [X(B1F3H12O6)] 0 0.1614045948 -0.0721300775 0.8472311336 0 1.3163818691 -0.4251676697 1.5478246727 0 -1.0018511334 -0.400269087 1.541416628 0 0.1870571241 1.3130467392 0.5592628829 0 0.1486639784 -0.8456970449 -0.4476725929 0 0.9996768944 -0.784707913 -0.9829212976 0 -0.7032958738 -0.682815777 -1.0419219213 0 -1.4743450865 3.0358066366 -1.7414735615 0 -4.2265230327 -0.954707546 0.7802498482 0 2.94514804 0.2869856269 1.0353716245 0 -1.9352558448 -0.3932819996 -1.7448878996 0 -2.6512274114 -0.7193614807 -1.159196716 0 2.3999652822 -0.575535944 -1.7162128668 0 2.8698887877 -1.3456598406 -2.0501192841 0 -2.0121272983 0.5838433946 -1.7459593635 0 2.9920334417 -0.1400024704 -1.0586696291 0 -3.4050633368 -1.2639901067 0.3880705553 0 -2.6980502967 -1.0350023336 1.0122572341 0 -1.7377815148 2.2826275586 -1.2053889142 0 -1.0521800336 2.1709680584 -0.5257153821 0 3.6456772253 0.5279707587 0.4053965625 0 3.7795528011 1.4752108326 0.506770947 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.1614,-.0721,.8472;1.3164,-.4252,1.5478;-1.0019,-.4003,1.5414;.1871,1.313,.5593;.1487,-.8457,-.4477;.9997,-.7847,-.9829;-.7033,-.6828,-1.0419;-1.4743,3.0358,-1.7415;-4.2265,-.9547,.7802;2.9451,.287,1.0354;-1.9353,-.3933,-1.7449;-2.6512,-.7194,-1.1592;2.4,-.5755,-1.7162;2.8699,-1.3457,-2.0501;-2.0121,.5838,-1.746;2.992,-.14,-1.0587;-3.4051,-1.264,.3881;-2.698,-1.035,1.0123;-1.7378,2.2826,-1.2054;-1.0522,2.171,-.5257;3.6457,.528,.4054;3.7796,1.4752,.5068; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 6Agua-BF3 CONF25 gas 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 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 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 677.0883093717 22 22 22 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) -0.0212973844 0.000000 1.396223 0.000000 1.393819 2.318376 0.000000 1.415026 2.296523 2.305120 0.000000 1.508424 2.349983 2.340634 2.382345 0.000000 2.135398 2.575703 3.244409 2.727500 1.007191 0.000000 2.165535 3.294278 2.615838 2.709241 1.051427 1.707038 0.000000 4.363065 5.530460 4.775692 3.319872 4.401608 4.614382 3.861611 0.000000 4.476309 5.620799 3.359358 4.967015 4.545540 5.518228 3.975848 5.464227 0.000000 2.813110 1.850040 4.038218 2.981031 3.361951 3.001148 4.308922 5.899051 7.282840 0.000000 3.349359 4.627755 3.416298 3.567195 2.496031 3.057391 1.447659 3.459928 3.455637 5.657822 0.000000 3.515048 4.812114 3.180499 3.890970 2.891646 3.655741 1.951801 3.978113 2.509661 6.094939 0.980804 0.000000 3.440322 3.442485 4.713303 3.693440 2.598180 1.594452 3.177484 5.296481 7.091294 2.934687 4.339145 5.083847 0.000000 4.165622 4.025654 5.365004 4.590771 3.197321 2.225145 3.771402 6.177773 7.650026 3.491626 4.908116 5.627496 0.961984 0.000000 3.446618 4.790208 3.577146 3.268363 2.897957 3.395015 1.952725 2.510250 3.694918 5.691968 0.980145 1.565593 4.561974 5.258287 0.000000 3.413140 3.111742 4.772767 3.549218 2.992670 2.095440 3.735021 5.522728 7.493526 2.137645 4.981288 5.673813 0.986203 1.565727 5.102739 0.000000 3.788278 4.933629 2.802080 4.424224 3.674563 4.638002 3.111622 5.172126 0.961383 6.568844 2.732760 1.805249 6.212917 6.732493 3.147831 6.654266 0.000000 3.021728 4.095656 1.886793 3.747317 3.204842 4.209106 2.884915 5.064778 1.548064 5.796022 2.931810 2.194774 5.800467 6.362123 3.270919 6.121014 0.970521 0.000000 3.655823 4.923439 3.909536 2.785514 3.730848 4.117246 3.144954 0.961283 4.540587 5.561782 2.736886 3.138225 5.054799 5.925256 1.803704 5.316184 4.230536 4.104478 0.000000 2.896422 4.080389 3.299519 1.857126 3.247828 3.627006 2.921005 1.550560 4.642397 4.686685 2.973480 3.363370 4.569231 5.483895 2.220238 4.688314 4.262629 3.918226 0.971840 0.000000 3.563074 2.763916 4.873571 3.549940 3.852764 3.263720 4.740707 6.092037 8.019376 0.972463 6.051384 6.607178 2.696433 3.184635 6.053281 1.736931 7.274913 6.561558 5.886856 5.063227 0.000000 3.949832 3.280616 5.239250 3.596537 4.413721 3.879965 5.210706 5.923977 8.371173 1.545163 6.420301 6.996180 3.324226 3.914395 6.277968 2.383213 7.689995 6.965345 5.833043 4.989564 0.962010 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.2395,-.8424,.2927;1.4145,-1.5929,.2166;-.8963,-1.6435,.3975;.316,.047,1.3905;.1142,-.0449,-.9815;.9348,.4838,-1.2297;-.7617,.533,-1.0472;-1.3897,2.831,1.992;-4.1827,-1.3143,-.2156;3.0437,-.7643,.5029;-2.0167,1.2543,-1.0232;-2.7126,.5636,-.997;2.2989,1.2722,-1.4745;2.7106,1.2311,-2.343;-2.0457,1.6993,-.1504;2.9485,.9038,-.8304;-3.4014,-1.0828,-.7257;-2.6491,-1.5125,-.2882;-1.6581,2.0026,1.5848;-.9406,1.3674,1.7464;3.7175,-.0737,.382;3.9031,.2728,1.2601; 1.1489974 0.5521538 0.5059009 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= 292 RedAO= T EigKep= 2.24D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.549731197864 -783.549731198 1 7.811831214752e+02 -3.213627903853e+03 9.718280391929e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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 7.8105 158.74 0.0224 0.000 44 48 -0.10679 45 47 -0.24159 45 49 -0.13658 46 47 0.55956 46 48 0.26012 -783.262699030 2 Singlet-A 7.9068 156.81 0.0523 0.000 44 47 0.21462 44 49 0.12158 45 47 0.47009 45 48 0.29131 46 47 0.18138 46 48 0.21179 46 49 -0.16440 3 Singlet-A 7.9312 156.32 0.0683 0.000 43 47 0.49610 43 48 -0.22135 43 50 0.10134 44 47 0.39811 44 48 -0.10696 4 Singlet-A 8.0370 154.27 0.0706 0.000 42 47 -0.20630 42 48 0.12957 43 47 -0.33955 44 47 0.40159 44 48 0.12274 45 47 -0.15986 45 49 0.13701 46 47 0.17153 46 48 -0.20156 5 Singlet-A 8.2253 150.73 0.0146 0.000 42 47 0.57001 43 48 -0.11950 44 48 0.17684 45 48 -0.14988 46 47 0.18132 6 Singlet-A 8.3406 148.65 0.0125 0.000 42 47 0.13090 43 47 -0.14386 44 47 0.21329 45 47 -0.30632 46 47 -0.29043 46 48 0.45184 46 49 -0.11126 7 Singlet-A 8.5379 145.22 0.0142 0.000 41 47 0.10914 42 47 0.14763 45 47 -0.27155 45 48 0.50579 46 48 -0.28520 46 49 -0.14879 8 Singlet-A 8.7017 142.48 0.0024 0.000 41 47 -0.15758 42 47 -0.16073 43 47 0.15737 43 48 -0.22543 44 47 -0.20096 44 48 0.47335 45 47 -0.11812 45 48 0.11315 45 49 0.20933 9 Singlet-A 8.8129 140.68 0.0056 0.000 41 47 -0.39819 43 47 -0.10145 45 48 0.23285 45 49 -0.21600 46 49 0.42921 10 Singlet-A 8.8233 140.52 0.0017 0.000 41 47 0.15919 43 47 0.21521 43 48 0.42960 43 50 -0.15892 44 47 0.14032 44 48 0.32951 45 49 -0.10943 46 49 0.22815 11 Singlet-A 8.8528 140.05 0.0129 0.000 41 47 0.49465 43 48 -0.30110 45 48 0.12353 46 49 0.31482 12 Singlet-A 8.9515 138.51 0.0013 0.000 43 48 0.18157 43 49 -0.12597 44 48 -0.26131 44 49 0.21903 45 49 0.44806 45 50 -0.10983 46 48 0.13634 46 49 0.24219 13 Singlet-A 8.9896 137.92 0.0049 0.000 41 47 -0.14089 42 47 0.21488 42 48 0.38515 42 49 0.13098 42 50 0.12160 43 50 -0.15430 44 49 -0.32869 44 50 -0.16160 45 48 0.10519 46 50 -0.20889 14 Singlet-A 9.0997 136.25 0.0002 0.000 42 48 0.46381 44 49 0.22899 45 49 -0.18229 46 50 0.37565 15 Singlet-A 9.1233 135.90 0.0092 0.000 40 47 -0.12866 42 48 0.14891 43 48 0.18214 43 49 0.43574 43 50 0.33677 44 50 0.25074 45 49 0.11812 16 Singlet-A 9.1425 135.61 0.0036 0.000 40 47 0.60227 43 49 0.12774 44 49 -0.14879 46 50 0.18098 17 Singlet-A 9.1630 135.31 0.0006 0.000 40 47 -0.29710 42 48 -0.10832 42 49 -0.13557 43 50 -0.17505 44 49 -0.35398 45 49 0.19724 46 50 0.38243 18 Singlet-A 9.2467 134.08 0.0063 0.000 39 47 -0.17531 42 48 -0.14171 42 49 0.31729 42 50 0.34142 43 50 0.18324 44 50 -0.20733 45 50 0.13818 46 50 0.26791 19 Singlet-A 9.3246 132.96 0.0098 0.000 37 47 0.12540 39 47 0.58568 41 48 -0.22544 46 50 0.11852 20 Singlet-A 9.3699 132.32 0.0003 0.000 42 49 -0.13155 42 50 -0.12468 45 49 0.17862 45 50 0.62384 PT2889.100S Fri Sep 30 02:04:14 2022 -24.65716 -24.65583 -24.65581 -19.17289 -19.15293 -19.15069 -19.14638 -19.14318 -19.13770 -6.87786 -1.21475 -1.17311 -1.16893 -1.07427 -1.04753 -1.03995 -1.03406 -1.03263 -1.02008 -0.60375 -0.59887 -0.57229 -0.56688 -0.56386 -0.55874 -0.54694 -0.53450 -0.51469 -0.50777 -0.45460 -0.44455 -0.43353 -0.42460 -0.41870 -0.41741 -0.40964 -0.40349 -0.39697 -0.38786 -0.38198 -0.37066 -0.35373 -0.34522 -0.34335 -0.33891 -0.33141 -0.01602 0.00266 0.01899 0.02566 0.05240 0.06359 0.08039 0.09380 0.09783 0.11332 0.11703 0.12845 0.13203 0.14256 0.15143 0.15433 0.15673 0.16231 0.16441 0.17452 0.18041 0.18930 0.19312 0.19771 0.20350 0.20994 0.22808 0.23358 0.23629 0.24699 0.25167 0.25660 0.26059 0.27270 0.28111 0.28691 0.29175 0.29653 0.30146 0.30998 0.31442 0.32136 0.33837 0.34178 0.35364 0.35758 0.37140 0.37939 0.38656 0.40555 0.42105 0.43298 0.46521 0.47332 0.48322 0.49073 0.49296 0.50624 0.51107 0.53258 0.53950 0.54727 0.55600 0.56454 0.58048 0.59685 0.62727 0.63330 0.63606 0.66629 0.68397 0.76660 0.90682 0.92750 0.93576 0.93912 0.96780 0.97547 0.97695 0.98550 0.99774 1.00318 1.01813 1.01894 1.03774 1.05843 1.06341 1.06942 1.07886 1.09367 1.10470 1.18072 1.21812 1.22068 1.23109 1.25336 1.26679 1.27598 1.28077 1.30221 1.32502 1.32742 1.33579 1.34449 1.35277 1.36818 1.37956 1.38903 1.39286 1.40283 1.41167 1.42716 1.44116 1.45443 1.46479 1.48119 1.49129 1.52313 1.54642 1.56020 1.56714 1.59297 1.60499 1.61852 1.62849 1.67534 1.71206 1.72100 1.73844 1.74667 1.76304 1.81833 1.87756 1.94174 1.96535 1.99076 2.00111 2.00345 2.03082 2.05727 2.07414 2.19441 2.20169 2.23029 2.25311 2.26876 2.27308 2.29244 2.30932 2.35981 2.40219 2.41384 2.45321 2.47631 2.50656 2.52339 2.64874 2.64923 2.66709 2.68256 2.71910 2.75269 2.83102 2.86812 3.07365 3.07516 3.10116 3.10292 3.10621 3.13303 3.16422 3.17758 3.19481 3.20293 3.23212 3.26090 3.27987 3.29363 3.29923 3.30356 3.32336 3.44648 3.60086 3.65959 3.69444 3.69692 3.70760 3.76910 3.78464 3.79848 3.80602 3.81252 3.83097 3.84048 3.86342 3.87348 3.88214 3.88922 3.89070 3.89946 3.91835 3.95220 3.97116 4.07789 4.23655 4.25512 4.38272 4.63869 4.66595 4.95379 4.95989 4.96884 4.97958 5.00475 5.06403 5.33065 5.35307 5.36107 5.36513 5.37876 5.51750 5.60431 5.61988 5.63571 5.63643 5.65187 5.79213 6.29973 6.32474 6.37198 6.40302 6.43429 6.44983 6.49558 6.63197 6.68898 14.53803 49.84624 49.85659 49.86798 49.87822 49.91599 49.95249 66.82033 66.83580 66.84160 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 B F F F O H H H H H O H O H H H O H O H O H 0.913830 -0.364745 -0.380646 -0.393277 -0.871672 0.525592 0.558498 0.282088 0.278738 0.297271 -0.710954 0.387969 -0.684632 0.285712 0.376922 0.407354 -0.589183 0.296778 -0.591940 0.289386 -0.583590 0.270501 0.00000 0.7726 2.3646 1.2099 2.7662 -50.5928 -61.0145 -56.5036 6.6097 -4.0952 3.3886 5.4442 -4.9776 -0.4666 6.6097 -4.0952 3.3886 -28.6330 15.7376 -0.0786 -10.1290 -8.2343 19.0351 37.7094 13.8511 22.1777 -2.4926 -1467.4539 -539.3441 -379.6128 146.7323 -1.9391 -16.7743 63.2966 -45.6990 3.2154 -363.3422 -303.0954 -141.9295 -28.0522 -27.1375 15.3044 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-171 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-BF3CONF25 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5497312 RMSD=1.768e-09 PG=C01 [X(B1F3H12O6)] 0 0.1614045948 -0.0721300775 0.8472311336 0 1.3163818691 -0.4251676697 1.5478246727 0 -1.0018511334 -0.400269087 1.541416628 0 0.1870571241 1.3130467392 0.5592628829 0 0.1486639784 -0.8456970449 -0.4476725929 0 0.9996768944 -0.784707913 -0.9829212976 0 -0.7032958738 -0.682815777 -1.0419219213 0 -1.4743450865 3.0358066366 -1.7414735615 0 -4.2265230327 -0.954707546 0.7802498482 0 2.94514804 0.2869856269 1.0353716245 0 -1.9352558448 -0.3932819996 -1.7448878996 0 -2.6512274114 -0.7193614807 -1.159196716 0 2.3999652822 -0.575535944 -1.7162128668 0 2.8698887877 -1.3456598406 -2.0501192841 0 -2.0121272983 0.5838433946 -1.7459593635 0 2.9920334417 -0.1400024704 -1.0586696291 0 -3.4050633368 -1.2639901067 0.3880705553 0 -2.6980502967 -1.0350023336 1.0122572341 0 -1.7377815148 2.2826275586 -1.2053889142 0 -1.0521800336 2.1709680584 -0.5257153821 0 3.6456772253 0.5279707587 0.4053965625 0 3.7795528011 1.4752108326 0.506770947 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.1614,-.0721,.8472;1.3164,-.4252,1.5478;-1.0019,-.4003,1.5414;.1871,1.313,.5593;.1487,-.8457,-.4477;.9997,-.7847,-.9829;-.7033,-.6828,-1.0419;-1.4743,3.0358,-1.7415;-4.2265,-.9547,.7802;2.9451,.287,1.0354;-1.9353,-.3933,-1.7449;-2.6512,-.7194,-1.1592;2.4,-.5755,-1.7162;2.8699,-1.3457,-2.0501;-2.0121,.5838,-1.746;2.992,-.14,-1.0587;-3.4051,-1.264,.3881;-2.698,-1.035,1.0123;-1.7378,2.2826,-1.2054;-1.0522,2.171,-.5257;3.6457,.528,.4054;3.7796,1.4752,.5068; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 6Agua-BF3 CONF25 gas 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 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 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 558 A 498 A 498 712 558 46 46 677.0883093717 22 22 22 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) -0.0212973844 0.000000 1.396223 0.000000 1.393819 2.318376 0.000000 1.415026 2.296523 2.305120 0.000000 1.508424 2.349983 2.340634 2.382345 0.000000 2.135398 2.575703 3.244409 2.727500 1.007191 0.000000 2.165535 3.294278 2.615838 2.709241 1.051427 1.707038 0.000000 4.363065 5.530460 4.775692 3.319872 4.401608 4.614382 3.861611 0.000000 4.476309 5.620799 3.359358 4.967015 4.545540 5.518228 3.975848 5.464227 0.000000 2.813110 1.850040 4.038218 2.981031 3.361951 3.001148 4.308922 5.899051 7.282840 0.000000 3.349359 4.627755 3.416298 3.567195 2.496031 3.057391 1.447659 3.459928 3.455637 5.657822 0.000000 3.515048 4.812114 3.180499 3.890970 2.891646 3.655741 1.951801 3.978113 2.509661 6.094939 0.980804 0.000000 3.440322 3.442485 4.713303 3.693440 2.598180 1.594452 3.177484 5.296481 7.091294 2.934687 4.339145 5.083847 0.000000 4.165622 4.025654 5.365004 4.590771 3.197321 2.225145 3.771402 6.177773 7.650026 3.491626 4.908116 5.627496 0.961984 0.000000 3.446618 4.790208 3.577146 3.268363 2.897957 3.395015 1.952725 2.510250 3.694918 5.691968 0.980145 1.565593 4.561974 5.258287 0.000000 3.413140 3.111742 4.772767 3.549218 2.992670 2.095440 3.735021 5.522728 7.493526 2.137645 4.981288 5.673813 0.986203 1.565727 5.102739 0.000000 3.788278 4.933629 2.802080 4.424224 3.674563 4.638002 3.111622 5.172126 0.961383 6.568844 2.732760 1.805249 6.212917 6.732493 3.147831 6.654266 0.000000 3.021728 4.095656 1.886793 3.747317 3.204842 4.209106 2.884915 5.064778 1.548064 5.796022 2.931810 2.194774 5.800467 6.362123 3.270919 6.121014 0.970521 0.000000 3.655823 4.923439 3.909536 2.785514 3.730848 4.117246 3.144954 0.961283 4.540587 5.561782 2.736886 3.138225 5.054799 5.925256 1.803704 5.316184 4.230536 4.104478 0.000000 2.896422 4.080389 3.299519 1.857126 3.247828 3.627006 2.921005 1.550560 4.642397 4.686685 2.973480 3.363370 4.569231 5.483895 2.220238 4.688314 4.262629 3.918226 0.971840 0.000000 3.563074 2.763916 4.873571 3.549940 3.852764 3.263720 4.740707 6.092037 8.019376 0.972463 6.051384 6.607178 2.696433 3.184635 6.053281 1.736931 7.274913 6.561558 5.886856 5.063227 0.000000 3.949832 3.280616 5.239250 3.596537 4.413721 3.879965 5.210706 5.923977 8.371173 1.545163 6.420301 6.996180 3.324226 3.914395 6.277968 2.383213 7.689995 6.965345 5.833043 4.989564 0.962010 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.2395,-.8424,.2927;1.4145,-1.5929,.2166;-.8963,-1.6435,.3975;.316,.047,1.3905;.1142,-.0449,-.9815;.9348,.4838,-1.2297;-.7617,.533,-1.0472;-1.3897,2.831,1.992;-4.1827,-1.3143,-.2156;3.0437,-.7643,.5029;-2.0167,1.2543,-1.0232;-2.7126,.5636,-.997;2.2989,1.2722,-1.4745;2.7106,1.2311,-2.343;-2.0457,1.6993,-.1504;2.9485,.9038,-.8304;-3.4014,-1.0828,-.7257;-2.6491,-1.5125,-.2882;-1.6581,2.0026,1.5848;-.9406,1.3674,1.7464;3.7175,-.0737,.382;3.9031,.2728,1.2601; 1.1489974 0.5521538 0.5059009 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= 498 RedAO= T EigKep= 4.21D-05 NBF= 498 NBsUse= 498 1.00D-06 EigRej= -1.00D+00 NBFU= 498 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= 558 558 558 558 558 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.554562835903 -783.592201850591 -0.037639014688 -783.592400211531 -0.000198360940 -783.592667704713 -0.000267493182 -783.592685396018 -0.000017691305 -783.592686559097 -0.000001163078 -783.592686629391 -0.000000070294 -783.592686641148 -0.000000011757 -783.592686641203 -0.000000000055 -783.592686641319 -0.000000000116 -783.592686641 10 7.810574744700e+02 -3.213820866742e+03 9.721036936431e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414945058 LenY= 1414633136 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. PT1372.300S Fri Sep 30 02:07:13 2022 -24.65443 -24.65298 -24.65213 -19.16943 -19.15178 -19.14924 -19.14467 -19.14208 -19.13702 -6.86609 -1.20966 -1.16886 -1.16434 -1.07055 -1.04492 -1.03716 -1.03127 -1.02998 -1.01766 -0.59921 -0.59482 -0.56948 -0.56400 -0.56054 -0.55600 -0.54461 -0.53036 -0.51054 -0.50396 -0.45320 -0.44311 -0.43152 -0.42245 -0.41716 -0.41621 -0.40822 -0.40248 -0.39549 -0.38702 -0.38015 -0.36919 -0.35304 -0.34446 -0.34255 -0.33813 -0.33119 -0.01546 0.00276 0.01835 0.02481 0.05173 0.06219 0.07972 0.09212 0.09701 0.11089 0.11480 0.12636 0.13091 0.14104 0.15096 0.15103 0.15499 0.15950 0.16305 0.17248 0.17655 0.18700 0.19191 0.19484 0.19868 0.20457 0.22249 0.22912 0.22952 0.23538 0.24277 0.25239 0.25481 0.26196 0.26676 0.27845 0.28310 0.28655 0.29552 0.30426 0.30619 0.31132 0.32369 0.33197 0.33891 0.34510 0.35987 0.36962 0.37876 0.39110 0.40495 0.40966 0.41219 0.42663 0.44088 0.46087 0.46926 0.47370 0.47671 0.49018 0.50060 0.50772 0.52009 0.52106 0.53592 0.54058 0.54302 0.55798 0.57742 0.59677 0.59973 0.62826 0.63672 0.63964 0.65524 0.65982 0.67012 0.68269 0.68955 0.70153 0.70904 0.71423 0.73570 0.77110 0.77331 0.78285 0.78879 0.80514 0.80924 0.81636 0.82697 0.83703 0.84972 0.85594 0.87070 0.88284 0.88416 0.91059 0.91503 0.92184 0.93911 0.94510 0.95747 0.96438 0.98356 0.98883 0.99784 1.01216 1.01742 1.02503 1.04205 1.05186 1.05739 1.06109 1.08265 1.08464 1.08994 1.10937 1.11689 1.12174 1.13371 1.13740 1.14376 1.15128 1.17045 1.17793 1.18612 1.19560 1.20656 1.21597 1.22309 1.24696 1.25283 1.26210 1.27477 1.28013 1.29417 1.30027 1.31114 1.32308 1.32678 1.33575 1.34748 1.35815 1.37146 1.38383 1.39860 1.41469 1.42073 1.42578 1.42973 1.44250 1.45031 1.45487 1.47215 1.49166 1.51755 1.52834 1.53272 1.53779 1.54516 1.56014 1.56656 1.58956 1.60314 1.60519 1.62308 1.63633 1.65044 1.67847 1.68038 1.70390 1.73907 1.75653 1.76492 1.76585 1.77742 1.79900 1.81477 1.83249 1.83446 1.86821 1.91073 1.98122 1.99108 2.04685 2.07558 2.09044 2.11039 2.14880 2.17193 2.19092 2.19934 2.23334 2.27667 2.29170 2.31382 2.36279 2.41240 2.52951 2.55630 2.60585 2.65835 2.68145 2.70589 2.71627 2.72426 2.75560 2.76427 2.77962 2.78603 2.80805 2.83388 2.84980 2.88693 2.89671 2.98141 3.05716 3.10268 3.13007 3.13969 3.14144 3.17075 3.19862 3.24029 3.25538 3.28737 3.29103 3.31423 3.32775 3.34847 3.35535 3.36340 3.38780 3.39248 3.40195 3.41713 3.43212 3.44850 3.45445 3.46021 3.46833 3.47477 3.49430 3.49692 3.51207 3.52991 3.61348 3.64877 3.67969 3.70464 3.73593 3.74394 3.75185 3.81292 3.83881 3.98787 3.99792 4.00242 4.00774 4.01294 4.08799 4.08836 4.13672 4.14584 4.16261 4.23440 4.24253 4.27689 4.29119 4.29687 4.31466 4.32664 4.35443 4.39708 4.60396 4.60861 4.61933 4.62320 4.65160 4.65427 4.68330 4.70210 4.71003 4.71605 4.72958 4.75126 4.75598 4.75985 4.78287 4.79504 4.81405 4.82302 4.83685 4.87843 4.91018 4.92599 4.93217 4.95867 4.99369 5.03096 5.03982 5.06292 5.07114 5.07793 5.08541 5.09230 5.10435 5.11374 5.12822 5.13677 5.14207 5.16240 5.17731 5.20495 5.21798 5.23812 5.25588 5.27352 5.27680 5.28803 5.30669 5.32005 5.32906 5.36720 5.37818 5.39020 5.42476 5.43187 5.44294 5.44952 5.45344 5.47251 5.50427 5.51459 5.52514 5.53023 5.57006 5.57777 5.58784 5.61144 5.64839 5.65879 5.68349 5.70150 5.74488 5.75519 5.75790 5.76536 5.77210 5.78524 5.80648 5.85448 5.92914 6.09118 6.40200 6.47665 6.50550 6.51745 6.55360 6.59643 6.64059 6.64768 6.64921 6.66595 6.68343 6.72070 6.73282 6.74891 6.77586 6.77718 6.86589 6.88766 6.91397 6.94224 6.94804 6.96240 6.98174 6.98870 7.01129 7.01472 7.02222 7.04119 7.04420 7.07714 7.12288 7.14159 7.19281 7.22619 7.34032 7.36791 7.41931 7.45448 7.47239 7.65160 8.03596 8.04965 14.33832 14.34262 14.34904 14.37141 14.37971 14.38757 14.39071 14.40857 14.41301 14.42530 14.43254 14.43748 14.45165 14.45441 14.45982 14.46540 14.48120 14.58085 14.64999 14.65266 14.65572 14.65813 14.69596 14.79515 14.92757 15.03287 15.04259 15.06130 15.06794 15.07126 16.02245 19.33320 19.35642 19.37114 19.37471 19.38129 19.38919 19.40549 19.42913 19.45547 19.49836 19.52895 19.57921 19.58629 19.63259 19.65329 49.97864 49.98521 49.98753 50.00224 50.04721 50.10708 66.98606 67.06536 67.08069 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 B F F F O H H H H H O H O H H H O H O H O H 1.227877 -0.416654 -0.449724 -0.469655 -1.087456 0.578457 0.660403 0.237774 0.235440 0.331339 -0.744223 0.380404 -0.691824 0.241128 0.370635 0.442819 -0.603629 0.361248 -0.600411 0.349018 -0.586077 0.233113 -0.00000 0.7174 2.3651 0.9936 2.6638 -49.9169 -60.4929 -56.1553 6.2584 -3.8453 3.1795 5.6048 -4.9712 -0.6336 6.2584 -3.8453 3.1795 -27.1820 15.6629 -0.7928 -9.8109 -7.2119 17.4224 35.7754 13.5468 21.1851 -2.6035 -1449.7537 -536.7687 -379.5020 141.7572 -0.8957 -18.1224 60.7315 -43.4164 2.1124 -362.5351 -300.8686 -141.4777 -25.1851 -26.7882 14.9415 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-171 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-BF3 CONF25 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5926866 RMSD=2.794e-09 Dipole=0.2813763,0.7860161,-0.6335138 Quadrupole=4.7970132,0.7449207,-5.5419339,-0.2280693,-4.8708225,-0.3428335 PG=C01 [X(B1F3H12O6)] 0 0.1614045948 -0.0721300775 0.8472311336 0 1.3163818691 -0.4251676697 1.5478246727 0 -1.0018511334 -0.400269087 1.541416628 0 0.1870571241 1.3130467392 0.5592628829 0 0.1486639784 -0.8456970449 -0.4476725929 0 0.9996768944 -0.784707913 -0.9829212976 0 -0.7032958738 -0.682815777 -1.0419219213 0 -1.4743450865 3.0358066366 -1.7414735615 0 -4.2265230327 -0.954707546 0.7802498482 0 2.94514804 0.2869856269 1.0353716245 0 -1.9352558448 -0.3932819996 -1.7448878996 0 -2.6512274114 -0.7193614807 -1.159196716 0 2.3999652822 -0.575535944 -1.7162128668 0 2.8698887877 -1.3456598406 -2.0501192841 0 -2.0121272983 0.5838433946 -1.7459593635 0 2.9920334417 -0.1400024704 -1.0586696291 0 -3.4050633368 -1.2639901067 0.3880705553 0 -2.6980502967 -1.0350023336 1.0122572341 0 -1.7377815148 2.2826275586 -1.2053889142 0 -1.0521800336 2.1709680584 -0.5257153821 0 3.6456772253 0.5279707587 0.4053965625 0 3.7795528011 1.4752108326 0.506770947