Gaussian 16 GINC-VELLON LAMSABHI Optimization 7H2O-BF3/ CONF54 gas EM64L-G16RevC.01 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 25 25 51 51 326 (5D, 7F) 6-311+G(d,p) 69 69 C1[X(BF3H14O7)] C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 179.80200959999996 0 1 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7557,1.9187,.8953;1.6852,1.4913,1.1534;.7391,2.1011,-.1143;3.7064,1.275,1.228;2.6741,-1.4163,.2293;1.9516,-1.8688,.7169;-1.0838,.1605,1.1739;.009,1.2471,1.0739;2.3079,-1.2182,-.6445;-1.6786,.3364,1.9089;2.8913,.8206,1.4501;2.8973,-.0798,.9883;.4642,-2.3186,1.5573;-.0639,-2.9664,1.0862;-.0803,-1.5171,1.5555;.6321,2.1712,-1.631;.9107,1.2912,-1.9545;-.3241,2.1826,-1.7627;1.1147,-.5184,-2.1016;.2593,-.7747,-1.7023;1.1365,-.9136,-2.9756;-1.8765,-.0701,-.0704;-1.9632,1.11,-.8123;-1.1443,-1.0193,-.8414;-3.1179,-.562,.2391; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071832/Gau-21667.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071832/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF54/o #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 7H2O-BF3/ CONF54 gas 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 3 4 5 5 5 6 7 7 7 11 13 13 16 16 19 19 20 22 22 22 2 3 8 11 16 11 6 9 12 13 8 10 22 12 14 15 17 18 20 21 24 23 24 25 1.0551 1.0261 1.02 1.4115 1.5221 0.9593 0.9822 0.9679 1.5531 1.7666 1.5443 0.9617 1.4932 1.0119 0.9594 0.969 0.9781 0.9652 0.9782 0.9595 1.6647 1.3966 1.4253 1.3708 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 6 6 9 8 8 10 2 2 4 6 6 14 3 3 17 20 7 7 7 23 23 24 20 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 22 22 22 22 22 22 24 3 8 8 9 12 12 10 22 22 4 12 12 14 15 15 17 18 18 21 23 24 25 24 25 25 22 109.0827 109.6023 106.1071 105.3162 105.043 108.6258 111.0038 115.488 109.6804 116.8887 109.387 108.0976 113.6871 105.1619 104.3748 105.5514 101.8932 104.3396 106.486 110.1869 106.3134 110.3683 107.8964 111.5298 110.3852 127.9538 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A33 A34 A35 A36 A37 A38 1 1 5 1 5 19 1 1 5 1 5 19 2 3 6 8 12 20 2 3 6 8 12 20 11 16 13 7 11 24 11 16 13 7 11 24 13 5 1 5 7 1 13 5 1 5 7 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 175.86 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.8527 166.9013 175.8554 171.4265 170.7357 177.6754 173.4835 177.3164 185.6231 182.5366 180.2022 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 9 9 12 12 8 8 8 10 10 10 21 7 23 25 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 7 7 19 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 11 11 11 11 13 13 13 13 22 22 22 22 22 22 24 24 24 24 10 22 10 22 4 12 4 12 17 18 17 18 2 4 2 4 14 15 14 15 23 24 25 23 24 25 22 20 20 20 110.298 -123.5089 -134.1025 -7.9094 57.6682 -64.8566 171.9649 49.4401 48.691 156.282 -67.0518 40.5392 -67.5465 165.2576 43.0915 -84.1045 47.3442 -64.1729 158.7019 47.1849 -30.0258 86.6378 -153.6391 96.2886 -147.0478 -27.3247 -137.8431 -73.7232 44.464 166.5647 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 337 A 326 A 508 337 821.3676374865 25 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= 326 RedAO= T EigKep= 1.47D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 38 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00131 0.00249 0.00455 0.00635 0.00685 0.00932 0.01168 0.01335 0.01694 0.02010 0.02379 0.02508 0.02543 0.02844 0.03280 0.03466 0.03709 0.04071 0.04489 0.04960 0.05466 0.05673 0.06512 0.06914 0.07308 0.07665 0.07916 0.08282 0.08765 0.09177 0.10364 0.11048 0.11263 0.11875 0.12263 0.13872 0.13890 0.15252 0.15702 0.16272 0.16816 0.17884 0.19820 0.22749 0.27044 0.31265 0.34495 0.35907 0.37640 0.38843 0.41616 0.43346 0.45072 0.47805 0.49992 0.51429 0.52265 0.52520 0.53423 0.54511 0.55236 0.55562 0.55690 0.55901 0.58481 0.76395 1.73337 2.11686 3.51883 -2.83590395e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 1.95092 1.95137 1.93123 2.80434 2.86005 1.81549 1.85649 1.83683 3.04234 3.37731 2.93786 1.82104 2.82677 1.89796 1.81860 1.84396 1.84786 1.83719 1.85231 1.81930 3.24552 2.67578 2.70828 2.60199 1.90759 1.92274 1.84796 1.82895 1.84505 1.96858 1.97258 2.00639 1.90519 2.19186 1.89131 1.90908 2.06266 1.84834 1.83189 1.88709 1.74670 1.81537 1.86204 1.91110 1.85671 1.92068 1.87898 1.95144 1.94203 2.24858 3.02843 3.09354 2.88311 3.08052 2.91599 2.89106 3.08537 2.98749 3.09210 3.26618 3.16900 3.15737 1.85076 -2.22714 -2.40911 -0.20383 1.26747 -1.01677 -3.03274 0.96621 0.80650 2.67476 -1.22973 0.63853 -1.22766 2.61703 0.71355 -1.72494 0.96388 -1.03887 2.98196 0.97922 -0.45801 1.56781 -2.60967 1.77941 -2.47796 -0.37225 -2.45976 -1.33736 0.70994 2.85391 0.00002 0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00003 0.00002 -0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00004 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00003 0.00005 -0.00001 0.00001 0.00001 0.00004 -0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00004 -0.00002 0.00002 -0.00018 0.00006 -0.00000 0.00001 0.00000 -0.00013 -0.00007 -0.00010 0.00000 0.00007 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00007 -0.00003 0.00001 -0.00003 -0.00001 -0.00004 -0.00000 0.00003 -0.00011 -0.00000 0.00003 -0.00004 -0.00003 0.00011 0.00009 0.00004 -0.00017 -0.00006 0.00007 0.00002 0.00002 0.00001 0.00002 0.00001 -0.00003 -0.00002 0.00002 0.00001 0.00002 -0.00003 -0.00008 -0.00007 0.00001 -0.00004 0.00002 -0.00009 0.00000 -0.00005 0.00008 -0.00010 -0.00006 0.00009 0.00001 -0.00001 -0.00002 -0.00004 0.00045 0.00014 0.00041 0.00009 -0.00009 -0.00008 -0.00001 -0.00000 -0.00012 -0.00045 -0.00014 -0.00047 0.00004 0.00006 0.00001 0.00004 0.00008 0.00008 0.00008 0.00007 0.00007 0.00007 -0.00001 -0.00017 -0.00017 -0.00013 0.00000 0.00003 -0.00003 0.00007 -0.00011 0.00000 0.00001 -0.00000 -0.00007 -0.00013 0.00003 -0.00000 0.00007 0.00003 -0.00001 -0.00003 0.00001 0.00000 0.00001 0.00000 -0.00009 -0.00002 0.00004 -0.00003 -0.00001 -0.00002 -0.00004 -0.00000 -0.00003 -0.00000 -0.00002 0.00009 0.00003 -0.00004 0.00004 -0.00002 -0.00007 -0.00002 0.00003 0.00008 0.00005 0.00001 0.00001 -0.00002 -0.00003 -0.00000 0.00001 0.00005 0.00000 -0.00007 -0.00004 -0.00003 0.00003 0.00001 0.00005 0.00009 -0.00002 -0.00005 0.00007 0.00001 -0.00006 0.00002 -0.00004 0.00007 -0.00008 0.00003 0.00004 0.00006 -0.00004 -0.00002 -0.00010 -0.00006 -0.00004 0.00000 0.00005 0.00005 0.00004 0.00005 -0.00005 -0.00006 -0.00005 -0.00006 0.00001 -0.00001 -0.00003 0.00008 0.00006 0.00004 0.00021 -0.00002 -0.00006 0.00000 0.00005 0.00001 -0.00000 -0.00011 -0.00005 0.00000 0.00001 0.00000 -0.00020 -0.00020 -0.00006 0.00000 0.00014 0.00005 -0.00002 -0.00004 0.00001 -0.00000 0.00000 0.00000 -0.00002 -0.00006 0.00005 -0.00006 -0.00002 -0.00005 -0.00004 0.00002 -0.00014 -0.00000 0.00001 0.00006 0.00000 0.00007 0.00013 0.00002 -0.00024 -0.00008 0.00010 0.00010 0.00007 0.00001 0.00002 -0.00002 -0.00007 -0.00003 0.00002 0.00006 0.00003 -0.00010 -0.00012 -0.00010 0.00004 -0.00004 0.00008 0.00000 -0.00002 -0.00010 0.00014 -0.00009 -0.00012 0.00011 -0.00003 0.00006 -0.00009 -0.00001 0.00049 0.00020 0.00037 0.00008 -0.00019 -0.00014 -0.00005 -0.00000 -0.00007 -0.00040 -0.00010 -0.00043 -0.00001 0.00000 -0.00003 -0.00002 0.00009 0.00007 0.00005 0.00015 0.00013 0.00011 0.00020 -0.00019 -0.00023 -0.00013 1.95097 1.95138 1.93123 2.80423 2.86001 1.81549 1.85650 1.83683 3.04214 3.37711 2.93779 1.82104 2.82691 1.89800 1.81858 1.84393 1.84787 1.83719 1.85232 1.81930 3.24550 2.67572 2.70834 2.60194 1.90757 1.92269 1.84792 1.82898 1.84492 1.96858 1.97259 2.00645 1.90519 2.19192 1.89144 1.90911 2.06242 1.84826 1.83199 1.88719 1.74677 1.81539 1.86206 1.91108 1.85665 1.92065 1.87900 1.95150 1.94205 2.24849 3.02832 3.09343 2.88315 3.08048 2.91606 2.89107 3.08535 2.98739 3.09224 3.26609 3.16888 3.15748 1.85074 -2.22708 -2.40921 -0.20384 1.26796 -1.01657 -3.03237 0.96628 0.80631 2.67462 -1.22978 0.63852 -1.22773 2.61663 0.71345 -1.72537 0.96386 -1.03887 2.98193 0.97920 -0.45793 1.56788 -2.60962 1.77956 -2.47782 -0.37214 -2.45956 -1.33755 0.70971 2.85378 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000013 0.000726 0.000187 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.417911e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 3 4 5 5 5 6 7 7 7 11 13 13 16 16 19 19 20 22 22 22 2 3 8 11 16 11 6 9 12 13 8 10 22 12 14 15 17 18 20 21 24 23 24 25 1.0324 1.0326 1.022 1.484 1.5135 0.9607 0.9824 0.972 1.6099 1.7872 1.5546 0.9637 1.4959 1.0044 0.9624 0.9758 0.9778 0.9722 0.9802 0.9627 1.7175 1.416 1.4332 1.3769 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 6 6 9 8 8 10 2 2 4 6 6 14 3 3 17 20 7 7 7 23 23 24 20 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 22 22 22 22 22 22 24 3 8 8 9 12 12 10 22 22 4 12 12 14 15 15 17 18 18 21 23 24 25 24 25 25 22 109.2971 110.165 105.8804 104.7914 105.7137 112.7916 113.0205 114.9576 109.1595 125.584 108.3641 109.3825 118.1816 105.902 104.9597 108.1223 100.0783 104.0132 106.6867 109.4982 106.3817 110.0469 107.6575 111.8092 111.2699 128.8342 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A32 A33 A34 A35 A36 A37 1 1 5 1 5 19 1 1 5 1 5 2 3 6 8 12 20 2 3 6 8 12 11 16 13 7 11 24 11 16 13 7 11 13 5 1 5 7 1 13 5 1 5 7 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 173.5165 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.2466 165.1903 176.5005 167.0736 165.6458 176.7786 171.1706 177.1642 187.1382 181.5705 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 9 9 12 12 8 8 8 10 10 10 21 7 23 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 7 7 19 22 22 7 7 7 7 11 11 11 11 16 16 16 16 11 11 11 11 13 13 13 13 22 22 22 22 22 22 24 24 24 10 22 10 22 4 12 4 12 17 18 17 18 2 4 2 4 14 15 14 15 23 24 25 23 24 25 22 20 20 106.0409 -127.6057 -138.032 -11.6786 72.6205 -58.2565 -173.7635 55.3595 46.2089 153.2523 -70.4586 36.5848 -70.34 149.9447 40.8834 -98.8319 55.226 -59.5228 170.854 56.1052 -26.2422 89.8288 -149.5229 101.9525 -141.9764 -21.3282 -140.934 -76.6252 40.6767 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0269083770 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7557,1.9187,.8953;1.6852,1.4914,1.1534;.7391,2.1011,-.1143;3.7064,1.275,1.2279;2.6741,-1.4163,.2293;1.9516,-1.8688,.7169;-1.0838,.1605,1.1739;.009,1.2471,1.0739;2.3079,-1.2182,-.6445;-1.6786,.3364,1.9089;2.8913,.8206,1.4501;2.8973,-.0798,.9883;.4642,-2.3186,1.5573;-.0639,-2.9664,1.0862;-.0803,-1.5171,1.5555;.6321,2.1712,-1.631;.9107,1.2912,-1.9545;-.324,2.1826,-1.7627;1.1147,-.5184,-2.1016;.2593,-.7747,-1.7023;1.1365,-.9136,-2.9756;-1.8765,-.0701,-.0704;-1.9632,1.1101,-.8123;-1.1443,-1.0193,-.8414;-3.1179,-.562,.2391; 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0.8230109 0.5404354 0.4839686 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 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= 326 RedAO= T EigKep= 1.43D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 1.26838284e+00 -5.19715682e-01 5.32158754e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 5 9 9 9 0.000527818 0.001304180 0.000523318 -0.002642763 0.001285564 -0.000707338 0.000579089 -0.000090230 0.001162779 0.003058624 0.000952467 0.000689794 0.001749540 -0.000220171 0.001074593 -0.001192327 -0.001587616 0.000445711 0.003229014 -0.001189526 0.002247561 -0.001050188 -0.000841982 -0.000153667 -0.001627788 0.000266507 -0.003813488 -0.001923350 -0.000167193 0.000830586 0.001046931 0.000029060 0.001379883 0.000902249 0.000078172 -0.000134788 0.003963860 -0.000305340 0.001133299 -0.002376503 -0.002788127 -0.001314524 -0.003716808 0.004639520 -0.001125631 0.001419691 0.001232087 0.000438627 0.000806100 -0.001377164 -0.001323442 -0.004247435 -0.000239636 -0.000696572 0.003970145 0.001986945 0.002719893 -0.003348007 -0.001313409 0.000410302 0.000437948 -0.001468230 -0.003042024 -0.001133874 -0.000574068 0.002949594 0.002873728 0.008839243 -0.004531390 0.005001840 -0.005797295 -0.002578312 -0.006307536 -0.002653758 0.003415235 0.008839243 0.002489305 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.031188777445 -860.031189092494 -0.000000315049 -860.031189090676 0.000000001818 -860.031189097932 -0.000000007256 -860.031189098032 -0.000000000100 -860.031189098062 -0.000000000030 -860.031189098 6 8.574108330808e+02 -3.682536572249e+03 1.143829204451e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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) PT20067.300S Tue Apr 25 03:47:53 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.649677 0.504688 0.439085 0.289477 -0.655385 0.394995 -0.934850 0.452157 0.325873 0.307516 -0.708907 0.428522 -0.622274 0.268034 0.360823 -0.587067 0.355413 0.290168 -0.650911 0.278631 0.307975 0.962708 -0.405522 -0.434425 -0.317048 -0.00000 -24.65495 -24.64626 -24.63653 -19.19815 -19.17100 -19.15812 -19.15556 -19.15221 -19.13758 -19.12958 -6.86424 -1.20356 -1.16232 -1.15688 -1.10501 -1.06152 -1.04871 -1.04338 -1.03593 -1.02571 -1.01313 -0.61096 -0.59902 -0.59464 -0.58154 -0.57327 -0.56420 -0.55088 -0.54161 -0.52914 -0.51068 -0.50293 -0.46874 -0.45499 -0.44308 -0.43707 -0.42402 -0.42117 -0.41769 -0.40840 -0.40224 -0.39446 -0.38769 -0.37282 -0.36827 -0.36328 -0.35734 -0.35389 -0.34686 -0.33356 -0.32764 -0.02412 0.00146 0.01484 0.02180 0.04518 0.05335 0.07220 0.07800 0.09332 0.09460 0.10223 0.11478 0.12073 0.12586 0.13102 0.13683 0.14680 0.15414 0.15639 0.15867 0.16937 0.18218 0.18760 0.19033 0.19688 0.20978 0.21155 0.22040 0.22462 0.22950 0.23215 0.23522 0.24200 0.25559 0.26199 0.26267 0.26524 0.27042 0.27588 0.28472 0.28938 0.29412 0.29744 0.31137 0.31385 0.31839 0.32446 0.33552 0.34090 0.35365 0.36172 0.37189 0.39233 0.40047 0.41495 0.42770 0.44746 0.45588 0.46761 0.48037 0.48832 0.50141 0.50490 0.51858 0.52082 0.53364 0.54172 0.54840 0.55460 0.55786 0.57245 0.58518 0.59914 0.60778 0.62286 0.63289 0.64836 0.65211 0.66899 0.77249 0.92427 0.93836 0.94252 0.94734 0.96067 0.96809 0.97317 0.98209 0.99645 1.00653 1.01587 1.02099 1.03181 1.03755 1.05416 1.06082 1.06963 1.07695 1.07923 1.12046 1.12985 1.15312 1.15480 1.20212 1.23191 1.24459 1.25585 1.26863 1.28901 1.29837 1.29922 1.30833 1.31556 1.32323 1.34737 1.35297 1.36952 1.38532 1.39009 1.39972 1.40249 1.40915 1.42382 1.43270 1.44678 1.44997 1.45872 1.48512 1.49261 1.50167 1.51911 1.53082 1.54286 1.56218 1.56418 1.57634 1.61201 1.62898 1.64463 1.66569 1.69072 1.70061 1.71672 1.72875 1.75851 1.78921 1.80119 1.82212 1.87491 1.97765 2.00403 2.00788 2.02553 2.03575 2.06282 2.08340 2.11247 2.14490 2.17931 2.18778 2.21005 2.22201 2.25317 2.27757 2.29559 2.37512 2.38046 2.40259 2.43344 2.45844 2.47012 2.50750 2.53167 2.61398 2.65075 2.67543 2.67953 2.68835 2.71807 2.74863 2.75452 2.78621 2.83166 2.84424 3.05029 3.07354 3.08217 3.10006 3.10536 3.11915 3.13005 3.13635 3.14915 3.15446 3.17760 3.18925 3.21684 3.24172 3.27552 3.28460 3.30780 3.31219 3.32067 3.33461 3.47832 3.55319 3.64616 3.67322 3.69620 3.71125 3.75658 3.78638 3.79914 3.80164 3.81406 3.82172 3.83619 3.84135 3.86967 3.87500 3.88205 3.89643 3.90118 3.91364 3.92136 3.92833 3.96078 3.98802 4.08769 4.23506 4.24775 4.35753 4.64776 4.66241 4.93426 4.96043 4.98234 5.00934 5.01777 5.05959 5.13358 5.26252 5.32284 5.36902 5.38718 5.40194 5.45641 5.53490 5.60863 5.63856 5.66223 5.68621 5.70010 5.71061 5.78386 6.31385 6.32894 6.34981 6.39132 6.42239 6.45899 6.47496 6.61459 6.66153 14.54118 49.84011 49.87599 49.88480 49.89742 49.91374 49.93446 49.94515 66.83013 66.84386 66.85764 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.631652 0.497787 0.447991 0.302141 -0.645106 0.374982 -0.957206 0.453880 0.332872 0.313899 -0.712755 0.407067 -0.652271 0.268033 0.393367 -0.582405 0.347074 0.296010 -0.650018 0.283550 0.307362 1.000807 -0.432900 -0.451006 -0.311502 -0.00000 1.26836974e+00 -3.14618359e-01 4.51607249e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2239 -0.7997 1.1479 3.5143 -76.6988 -71.9642 -55.1100 -7.0087 -0.7872 -0.2166 -8.7745 -4.0399 12.8143 -7.0087 -0.7872 -0.2166 68.0383 23.9413 36.7330 -15.5928 -32.5448 -19.8135 -8.2474 -3.7631 9.5709 6.5947 -1399.7003 -876.2462 -440.0116 -80.8423 -108.7242 -18.8463 48.9986 41.6210 -37.1536 -402.3594 -332.4564 -243.9924 7.0136 -5.2446 -23.3106 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0311891 6.012E-9 1.079E-5 -5.668346,-0.4883379,6.1566839,4.0970413,-3.7809865,5.6987165 C01 [X(B1F3H14O7)] 1.3354521 0.0710041 -0.3510294 -0.000018700 -0.000008749 0.000010099 0.000002199 0.000002027 0.000001152 -0.000001198 0.000005219 -0.000011622 0.000004720 0.000001340 0.000001692 0.000005925 0.000006296 0.000009009 -0.000011208 -0.000007076 0.000003538 0.000005163 0.000009996 0.000013896 0.000016015 0.000015167 -0.000001825 0.000000291 -0.000002952 -0.000004231 0.000003316 0.000000724 0.000001804 -0.000001267 0.000005044 0.000010829 -0.000000929 -0.000017684 -0.000013836 -0.000019404 0.000015342 0.000000793 0.000011223 -0.000000850 -0.000003549 0.000018355 -0.000012767 0.000003012 0.000002619 -0.000005229 0.000016070 0.000003104 -0.000004669 -0.000009121 -0.000004019 0.000001107 -0.000002647 0.000003116 0.000004448 0.000001252 -0.000009675 0.000002278 0.000003943 0.000001844 -0.000001385 -0.000003984 -0.000049906 0.000013288 -0.000021567 0.000009126 0.000000980 0.000003883 0.000015579 -0.000023317 -0.000009213 0.000013711 0.000001422 0.000000623 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7666,1.9159,.9192;1.6892,1.5401,1.1902;.7461,2.0666,-.1022;3.8311,1.2391,1.516;2.6761,-1.3356,.1103;1.9682,-1.811,.5983;-1.0673,.1371,1.2044;.0352,1.2296,1.1154;2.2874,-1.135,-.7577;-1.6574,.2577,1.9566;2.9581,.8382,1.5054;2.9889,-.0136,.9742;.47,-2.2574,1.4644;-.0553,-2.9856,1.1182;-.1135,-1.4772,1.4088;.5516,2.1114,-1.6024;.8808,1.2703,-1.977;-.4158,2.0282,-1.6511;1.0686,-.5795,-2.1693;.2047,-.8467,-1.7909;1.1296,-.9917,-3.0372;-1.8834,-.0385,-.0368;-1.8929,1.1719,-.7715;-1.2073,-1.0228,-.8293;-3.1567,-.4487,.2896; Gaussian 16 GINC-VELLON LAMSABHI Optimization 7H2O-BF3/ CONF54 gas EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7666,1.9159,.9192;1.6892,1.5401,1.1902;.7461,2.0666,-.1022;3.8311,1.2391,1.516;2.6761,-1.3356,.1103;1.9682,-1.811,.5983;-1.0673,.1371,1.2044;.0352,1.2296,1.1154;2.2874,-1.135,-.7577;-1.6574,.2577,1.9566;2.9581,.8382,1.5054;2.9889,-.0136,.9742;.47,-2.2574,1.4644;-.0553,-2.9856,1.1182;-.1135,-1.4772,1.4088;.5516,2.1114,-1.6024;.8808,1.2703,-1.977;-.4158,2.0282,-1.6511;1.0686,-.5795,-2.1693;.2047,-.8467,-1.7909;1.1296,-.9917,-3.0372;-1.8834,-.0385,-.0368;-1.8929,1.1719,-.7715;-1.2073,-1.0228,-.8293;-3.1567,-.4487,.2896; Optimization 7H2O-BF3/ CONF54 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 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF54/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 3 4 5 5 5 6 7 7 7 11 13 13 16 16 19 19 20 22 22 22 2 3 8 11 16 11 6 9 12 13 8 10 22 12 14 15 17 18 20 21 24 23 24 25 1.0324 1.0326 1.022 1.484 1.5135 0.9607 0.9824 0.972 1.6099 1.7872 1.5546 0.9637 1.4959 1.0044 0.9624 0.9758 0.9778 0.9722 0.9802 0.9627 1.7175 1.416 1.4332 1.3769 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 6 6 9 8 8 10 2 2 4 6 6 14 3 3 17 20 7 7 7 23 23 24 20 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 22 22 22 22 22 22 24 3 8 8 9 12 12 10 22 22 4 12 12 14 15 15 17 18 18 21 23 24 25 24 25 25 22 109.2971 110.165 105.8804 104.7914 105.7137 112.7916 113.0205 114.9576 109.1595 125.584 108.3641 109.3825 118.1816 105.902 104.9597 108.1223 100.0783 104.0132 106.6867 109.4982 106.3817 110.0469 107.6575 111.8092 111.2699 128.8342 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A33 A34 A35 A36 A37 A38 1 1 5 1 5 19 1 1 5 1 5 19 2 3 6 8 12 20 2 3 6 8 12 20 11 16 13 7 11 24 11 16 13 7 11 24 13 5 1 5 7 1 13 5 1 5 7 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 173.5165 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.2466 165.1903 176.5005 167.0736 165.6458 176.7786 171.1706 177.1642 187.1382 181.5705 180.904 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 9 9 12 12 8 8 8 10 10 10 21 7 23 25 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 7 7 19 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 11 11 11 11 13 13 13 13 22 22 22 22 22 22 24 24 24 24 10 22 10 22 4 12 4 12 17 18 17 18 2 4 2 4 14 15 14 15 23 24 25 23 24 25 22 20 20 20 106.0409 -127.6057 -138.032 -11.6786 72.6205 -58.2565 -173.7635 55.3595 46.2089 153.2523 -70.4586 36.5848 -70.34 149.9447 40.8834 -98.8319 55.226 -59.5228 170.854 56.1052 -26.2422 89.8288 -149.5229 101.9525 -141.9764 -21.3282 -140.934 -76.6252 40.6767 163.5171 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00104 0.00154 0.00220 0.00288 0.00445 0.00511 0.00646 0.00899 0.00936 0.01102 0.01251 0.01350 0.01394 0.01536 0.01633 0.01757 0.01977 0.02173 0.02361 0.02636 0.02733 0.03016 0.03435 0.03555 0.03993 0.04033 0.04401 0.04710 0.04875 0.04898 0.05806 0.06035 0.06652 0.06886 0.07836 0.08322 0.08581 0.09589 0.10157 0.10491 0.12614 0.13800 0.15871 0.17196 0.22507 0.24905 0.25999 0.28571 0.31177 0.32539 0.35327 0.36802 0.39006 0.40057 0.42002 0.45544 0.46805 0.47993 0.48104 0.49177 0.49815 0.53290 0.53871 0.53960 0.54491 0.72978 1.19776 1.93807 2.65670 Angle between quadratic step and forces= 79.71 degrees. 1 2 0.00057586 0.00000059 0.00000035 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 1.95092 1.95137 1.93123 2.80434 2.86005 1.81549 1.85649 1.83683 3.04234 3.37731 2.93786 1.82104 2.82677 1.89796 1.81860 1.84396 1.84786 1.83719 1.85231 1.81930 3.24552 2.67578 2.70828 2.60199 1.90759 1.92274 1.84796 1.82895 1.84505 1.96858 1.97258 2.00639 1.90519 2.19186 1.89131 1.90908 2.06266 1.84834 1.83189 1.88709 1.74670 1.81537 1.86204 1.91110 1.85671 1.92068 1.87898 1.95144 1.94203 2.24858 3.02843 3.09354 2.88311 3.08052 2.91599 2.89106 3.08537 2.98749 3.09210 3.26618 3.16900 3.15737 1.85076 -2.22714 -2.40911 -0.20383 1.26747 -1.01677 -3.03274 0.96621 0.80650 2.67476 -1.22973 0.63853 -1.22766 2.61703 0.71355 -1.72494 0.96388 -1.03887 2.98196 0.97922 -0.45801 1.56781 -2.60967 1.77941 -2.47796 -0.37225 -2.45976 -1.33736 0.70994 2.85391 0.00002 0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00003 0.00002 -0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00004 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00003 0.00005 -0.00001 0.00001 0.00001 0.00004 -0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 -0.00011 0.00011 -0.00042 0.00001 0.00006 -0.00000 -0.00038 -0.00061 0.00032 -0.00001 0.00010 0.00009 0.00000 -0.00005 0.00003 0.00001 0.00004 0.00001 -0.00020 -0.00005 0.00018 -0.00008 -0.00007 -0.00011 -0.00011 0.00001 -0.00022 0.00009 0.00005 0.00041 0.00004 0.00018 0.00022 0.00004 -0.00126 -0.00018 -0.00004 0.00026 0.00018 -0.00006 0.00001 -0.00003 -0.00005 0.00001 -0.00001 0.00010 -0.00003 -0.00074 -0.00016 -0.00004 0.00027 -0.00015 0.00008 0.00027 -0.00010 -0.00003 0.00007 0.00009 -0.00027 0.00050 -0.00004 0.00046 -0.00028 0.00021 0.00105 0.00052 0.00077 0.00024 -0.00028 -0.00022 -0.00004 0.00001 -0.00003 -0.00070 -0.00007 -0.00074 -0.00125 -0.00045 -0.00116 -0.00036 0.00031 0.00026 0.00020 0.00074 0.00069 0.00063 0.00101 -0.00082 -0.00088 -0.00079 0.00000 0.00012 -0.00011 0.00011 -0.00042 0.00001 0.00006 -0.00000 -0.00038 -0.00061 0.00032 -0.00001 0.00010 0.00009 0.00000 -0.00005 0.00003 0.00001 0.00004 0.00001 -0.00020 -0.00005 0.00018 -0.00008 -0.00007 -0.00011 -0.00011 0.00001 -0.00022 0.00009 0.00005 0.00041 0.00004 0.00018 0.00022 0.00004 -0.00126 -0.00018 -0.00004 0.00026 0.00018 -0.00006 0.00001 -0.00003 -0.00005 0.00001 -0.00001 0.00010 -0.00003 -0.00074 -0.00016 -0.00004 0.00027 -0.00015 0.00008 0.00027 -0.00010 -0.00003 0.00007 0.00009 -0.00027 0.00050 -0.00004 0.00046 -0.00028 0.00021 0.00105 0.00052 0.00077 0.00024 -0.00028 -0.00022 -0.00004 0.00001 -0.00003 -0.00070 -0.00007 -0.00074 -0.00125 -0.00045 -0.00116 -0.00036 0.00031 0.00026 0.00020 0.00074 0.00069 0.00063 0.00101 -0.00082 -0.00088 -0.00079 1.95092 1.95149 1.93112 2.80445 2.85963 1.81549 1.85655 1.83683 3.04196 3.37670 2.93818 1.82103 2.82687 1.89804 1.81860 1.84391 1.84789 1.83720 1.85235 1.81930 3.24532 2.67573 2.70847 2.60192 1.90752 1.92263 1.84785 1.82897 1.84484 1.96867 1.97263 2.00680 1.90524 2.19204 1.89153 1.90913 2.06140 1.84815 1.83185 1.88735 1.74688 1.81532 1.86204 1.91108 1.85666 1.92069 1.87897 1.95154 1.94199 2.24785 3.02828 3.09350 2.88338 3.08036 2.91606 2.89134 3.08527 2.98746 3.09217 3.26626 3.16873 3.15787 1.85072 -2.22668 -2.40939 -0.20362 1.26852 -1.01624 -3.03198 0.96644 0.80622 2.67454 -1.22978 0.63854 -1.22769 2.61633 0.71348 -1.72568 0.96263 -1.03932 2.98081 0.97886 -0.45770 1.56807 -2.60947 1.78015 -2.47727 -0.37162 -2.45876 -1.33818 0.70906 2.85312 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000013 0.002574 0.000576 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.247834e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 821.2922768138 25 25 25 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) -0.0269311945 0.000000 1.032385 0.000000 1.032623 1.684258 0.000000 3.194552 2.187331 3.580508 0.000000 3.856557 3.226461 3.917279 3.152681 0.000000 3.928977 3.414416 4.125521 3.689954 0.982412 0.000000 2.570699 3.092994 2.952661 5.030437 4.168776 3.657438 0.000000 1.021964 1.684530 1.639587 3.816960 3.816398 3.639970 1.554647 0.000000 3.799039 3.362768 3.613203 3.631677 0.972008 1.548390 4.089202 3.764557 0.000000 3.114755 3.664940 3.645186 5.592956 4.972616 4.389776 0.963651 2.125389 4.986817 0.000000 2.511542 1.483993 2.997705 0.960713 2.598340 2.970007 4.097034 2.974672 3.076521 4.673725 0.000000 2.943626 2.037184 3.242855 1.603792 1.609936 2.100888 4.065527 3.207819 2.179242 4.756842 1.004356 0.000000 4.219173 3.997798 4.607258 4.850254 2.747701 1.787195 2.857338 3.531276 3.082237 3.330758 3.971730 3.408759 0.000000 4.973951 4.850842 5.258934 5.754190 3.346454 2.396818 3.283757 4.216215 3.525905 3.713353 4.883843 4.256859 0.962361 0.000000 3.539433 3.521596 3.947209 4.790563 3.080216 2.258729 1.886169 2.726756 3.251904 2.386195 3.847714 3.457730 0.975783 1.537240 0.000000 2.538309 3.069038 1.513475 4.608670 4.396426 4.715382 3.794295 2.903536 3.776915 4.580657 4.131681 4.134606 5.338334 5.809442 4.731583 0.000000 2.969530 3.279877 2.041432 4.572333 3.790861 4.160380 3.898746 3.206168 3.041429 4.789666 4.077917 3.847378 4.945302 5.345010 4.472242 0.977843 0.000000 2.831475 3.569615 1.936686 5.356196 4.896686 5.048040 3.486339 2.914547 4.255676 4.206159 4.771058 4.759556 5.371872 5.739126 4.662890 0.972201 1.536797 0.000000 3.982108 4.020465 3.373255 4.951794 2.890072 3.159986 4.056731 3.889699 1.945941 5.015455 4.368508 3.726886 4.046875 4.226144 3.873757 2.798100 1.869159 3.044956 0.000000 3.910605 4.097291 3.410650 5.332636 3.156166 3.122196 3.399685 3.575829 2.342664 4.327956 4.613682 4.011470 3.557717 3.620168 3.276755 2.984345 2.230085 2.944444 0.980202 0.000000 4.923314 4.959222 4.256120 5.745071 3.523720 3.819833 4.908299 4.834832 2.560664 5.853734 5.227541 4.528236 4.722408 4.758902 4.641967 3.467223 2.510415 3.664562 0.962730 1.558709 0.000000 3.428805 4.094077 3.369045 6.058011 4.742724 4.287240 1.495862 2.572360 4.372360 2.027910 5.156337 4.976239 3.565883 3.655340 2.700457 3.605963 3.621925 3.005250 3.681640 2.844388 4.357660 0.000000 3.238052 4.100614 2.865799 6.164471 5.285868 5.067727 2.378337 2.698362 4.774513 2.886781 5.369147 5.318355 4.726728 4.922639 3.864932 2.747493 3.025897 1.920639 3.713627 3.084435 4.353098 1.415962 0.000000 3.948384 4.363092 3.726806 6.000165 4.007660 3.569748 2.345383 3.224744 3.497204 3.098909 5.124917 4.677545 3.098100 2.995380 2.532172 3.676276 3.306921 3.257425 2.678030 1.717457 3.215136 1.433163 2.299997 0.000000 4.623840 5.314955 4.659608 7.292555 5.902524 5.311848 2.354903 3.699557 5.586179 2.350607 6.365898 6.198905 4.219482 4.091572 3.401685 4.887284 4.938992 4.173036 4.890405 3.973179 5.452960 1.376916 2.312901 2.319819 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8242,-1.2953,-1.5778;1.777,-.9019,-1.5213;.652,-1.8922,-.753;3.9437,-.6339,-1.3866;2.5937,1.0925,.8799;1.9665,1.7852,.5768;-.946,.5401,-1.2517;.1304,-.5464,-1.5308;2.0802,.5463,1.4985;-1.4178,.8157,-2.0455;3.079,-.2225,-1.3079;3.0309,.29,-.4456;.614,2.6786,-.1759;.0434,3.204,.3938;.0284,2.0008,-.5629;.2366,-2.6009,.5181;.5067,-2.0471,1.2774;-.7273,-2.4827,.4716;.6647,-.5051,2.3218;-.1331,-.0362,1.9987;.5962,-.538,3.2816;-1.9376,.1877,-.1886;-2.0568,-1.2206,-.1015;-1.3863,.6547,1.0491;-3.1479,.788,-.4544; 0.8230109 0.5404354 0.4839686 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= 326 RedAO= T EigKep= 1.43D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.031189098051 -860.031189098 1 8.574108258745e+02 -3.682536551104e+03 1.143829190512e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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. 7787 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1439845617. 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= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.80D-14 1.28D-09 XBig12= 3.54D+01 8.89D-01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.80D-14 1.28D-09 XBig12= 2.30D+00 1.86D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 4.31D-02 1.49D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 1.31D-04 1.04D-03. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 2.27D-07 3.83D-05. 51 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 2.19D-10 9.71D-07. 4 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 1.84D-13 3.33D-08. 1 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 1.80D-16 1.44D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 431 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 78.972 -1.391 73.966 0.290 -0.324 73.076 91.378 -2.433 87.450 0.919 0.208 89.186 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT5235.200S Tue Apr 25 03:58:55 2023 -24.65495 -24.64626 -24.63653 -19.19815 -19.17100 -19.15812 -19.15556 -19.15221 -19.13758 -19.12958 -6.86424 -1.20356 -1.16232 -1.15688 -1.10501 -1.06152 -1.04871 -1.04338 -1.03593 -1.02571 -1.01313 -0.61096 -0.59902 -0.59464 -0.58154 -0.57327 -0.56420 -0.55088 -0.54161 -0.52914 -0.51068 -0.50293 -0.46874 -0.45499 -0.44308 -0.43707 -0.42402 -0.42117 -0.41769 -0.40840 -0.40224 -0.39446 -0.38769 -0.37282 -0.36827 -0.36328 -0.35734 -0.35389 -0.34686 -0.33356 -0.32764 -0.02412 0.00146 0.01484 0.02180 0.04518 0.05335 0.07220 0.07800 0.09332 0.09460 0.10223 0.11478 0.12073 0.12586 0.13102 0.13683 0.14680 0.15414 0.15639 0.15867 0.16937 0.18218 0.18760 0.19033 0.19688 0.20978 0.21155 0.22040 0.22462 0.22950 0.23215 0.23522 0.24200 0.25559 0.26199 0.26267 0.26524 0.27042 0.27588 0.28472 0.28938 0.29412 0.29744 0.31137 0.31385 0.31839 0.32446 0.33552 0.34090 0.35365 0.36172 0.37189 0.39233 0.40047 0.41495 0.42770 0.44746 0.45588 0.46761 0.48037 0.48832 0.50141 0.50490 0.51858 0.52082 0.53364 0.54172 0.54840 0.55460 0.55786 0.57245 0.58518 0.59914 0.60778 0.62286 0.63289 0.64836 0.65211 0.66899 0.77249 0.92427 0.93836 0.94252 0.94734 0.96067 0.96809 0.97317 0.98209 0.99645 1.00653 1.01587 1.02099 1.03181 1.03755 1.05416 1.06082 1.06963 1.07695 1.07923 1.12046 1.12985 1.15312 1.15480 1.20212 1.23191 1.24459 1.25585 1.26863 1.28901 1.29837 1.29922 1.30833 1.31556 1.32323 1.34737 1.35297 1.36952 1.38532 1.39009 1.39972 1.40249 1.40915 1.42382 1.43270 1.44678 1.44997 1.45872 1.48512 1.49261 1.50167 1.51911 1.53082 1.54286 1.56218 1.56418 1.57634 1.61201 1.62898 1.64463 1.66569 1.69072 1.70061 1.71672 1.72875 1.75851 1.78921 1.80119 1.82212 1.87491 1.97765 2.00403 2.00788 2.02553 2.03575 2.06282 2.08340 2.11247 2.14490 2.17931 2.18778 2.21005 2.22201 2.25317 2.27757 2.29559 2.37512 2.38046 2.40259 2.43344 2.45844 2.47012 2.50750 2.53167 2.61398 2.65075 2.67543 2.67953 2.68835 2.71807 2.74863 2.75452 2.78621 2.83166 2.84424 3.05029 3.07354 3.08217 3.10006 3.10536 3.11915 3.13005 3.13635 3.14915 3.15446 3.17760 3.18925 3.21684 3.24172 3.27552 3.28460 3.30780 3.31219 3.32067 3.33461 3.47832 3.55319 3.64616 3.67322 3.69620 3.71125 3.75658 3.78638 3.79914 3.80164 3.81406 3.82172 3.83619 3.84135 3.86967 3.87500 3.88205 3.89643 3.90118 3.91364 3.92136 3.92833 3.96078 3.98802 4.08769 4.23506 4.24775 4.35753 4.64776 4.66241 4.93426 4.96043 4.98234 5.00934 5.01777 5.05959 5.13358 5.26252 5.32284 5.36902 5.38718 5.40194 5.45641 5.53490 5.60863 5.63856 5.66223 5.68621 5.70010 5.71061 5.78386 6.31385 6.32894 6.34981 6.39132 6.42239 6.45899 6.47496 6.61459 6.66153 14.54118 49.84011 49.87599 49.88480 49.89742 49.91374 49.93446 49.94515 66.83013 66.84386 66.85764 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.631652 0.497787 0.447991 0.302141 -0.645106 0.374982 -0.957206 0.453880 0.332872 0.313899 -0.712755 0.407066 -0.652271 0.268033 0.393367 -0.582405 0.347074 0.296009 -0.650018 0.283550 0.307362 1.000807 -0.432900 -0.451006 -0.311502 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 16 19 22 23 24 25 O O O O O O O B F F F 0.768006 0.062748 -0.643307 -0.003547 0.009129 0.060679 -0.059105 1.000807 -0.432900 -0.451006 -0.311502 -0.00000 1.26836958e+00 -3.14619045e-01 4.51607176e-01 7.89716145e+01 -1.39119136e+00 7.39655548e+01 2.90106999e-01 -3.23930240e-01 7.30755864e+01 -6.5232 -3.8229 -1.8792 -0.0008 -0.0006 0.0004 45.9565 54.2527 58.9874 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -860.0311891 3.253E-9 1.079E-5 0.191107 0.2104652 -859.8207239 -859.8197797 -859.8868715 -5.6683435,-0.4883367,6.1566802,4.097042,-3.780988,5.6987162 C01 [X(B1F3H14O7)] 1.335452 0.0710048 -0.3510297 -1.2077215 -0.0803063 -0.1394575 -0.0870891 -0.6937513 0.1512579 -0.1466584 0.1540995 -1.0026583 1.2303399 -0.3395279 0.308161 -0.3939354 0.4109459 -0.0867552 0.284052 -0.0511712 0.3389684 0.256175 -0.0021752 0.1050648 -0.0041148 0.3234829 -0.1121844 0.1499042 -0.1253158 1.3058636 0.2267718 -0.008447 0.0210297 0.0427639 0.2846629 -0.0070211 0.0579082 -0.0021497 0.3447288 -0.7491465 -0.079042 0.0522904 -0.0783318 -0.9032377 -0.0644744 0.0485774 -0.0904248 -0.8113066 0.6014269 0.1220072 -0.2043922 0.1282741 0.3798267 -0.1069663 -0.234307 -0.129687 0.3806847 -0.9979435 -0.1256991 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0.000009008 -0.000011182 -0.000007066 0.000003515 0.000005172 0.000009994 0.000013908 0.000016062 0.000015218 -0.000001830 0.000000302 -0.000002966 -0.000004206 0.000003306 0.000000723 0.000001827 -0.000001242 0.000005067 0.000010858 -0.000000933 -0.000017716 -0.000013863 -0.000019385 0.000015321 0.000000819 0.000011216 -0.000000864 -0.000003559 0.000018340 -0.000012733 0.000003000 0.000002592 -0.000005281 0.000016073 0.000003091 -0.000004621 -0.000009113 -0.000003977 0.000001117 -0.000002659 0.000003118 0.000004439 0.000001238 -0.000009670 0.000002278 0.000003936 0.000001841 -0.000001380 -0.000003971 -0.000049958 0.000013321 -0.000021612 0.000009123 0.000000940 0.000003908 0.000015575 -0.000023326 -0.000009216 0.000013747 0.000001429 0.000000617 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7666,1.9159,.9192;1.6892,1.5401,1.1902;.7461,2.0666,-.1022;3.8311,1.2391,1.516;2.6761,-1.3356,.1103;1.9682,-1.811,.5983;-1.0673,.1371,1.2044;.0352,1.2296,1.1154;2.2874,-1.135,-.7577;-1.6574,.2577,1.9566;2.9581,.8382,1.5054;2.9889,-.0136,.9742;.47,-2.2574,1.4644;-.0553,-2.9856,1.1182;-.1135,-1.4772,1.4088;.5516,2.1114,-1.6024;.8808,1.2703,-1.977;-.4158,2.0282,-1.6511;1.0686,-.5795,-2.1693;.2047,-.8467,-1.7909;1.1296,-.9917,-3.0372;-1.8834,-.0385,-.0368;-1.8929,1.1719,-.7715;-1.2073,-1.0228,-.8293;-3.1567,-.4487,.2896; Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] 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 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7666,1.9159,.9192;1.6892,1.5401,1.1902;.7461,2.0666,-.1022;3.8311,1.2391,1.516;2.6761,-1.3356,.1103;1.9682,-1.811,.5983;-1.0673,.1371,1.2044;.0352,1.2296,1.1154;2.2874,-1.135,-.7577;-1.6574,.2577,1.9566;2.9581,.8382,1.5054;2.9889,-.0136,.9742;.47,-2.2574,1.4644;-.0553,-2.9856,1.1182;-.1135,-1.4772,1.4088;.5516,2.1114,-1.6024;.8808,1.2703,-1.977;-.4158,2.0282,-1.6511;1.0686,-.5795,-2.1693;.2047,-.8467,-1.7909;1.1296,-.9917,-3.0372;-1.8834,-.0385,-.0368;-1.8929,1.1719,-.7715;-1.2073,-1.0228,-.8293;-3.1567,-.4487,.2896; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF5 #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 7H2O-BF3/ CONF54 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 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 821.2922768138 25 25 25 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) -0.0269311945 0.000000 1.032385 0.000000 1.032623 1.684258 0.000000 3.194552 2.187331 3.580508 0.000000 3.856557 3.226461 3.917279 3.152681 0.000000 3.928977 3.414416 4.125521 3.689954 0.982412 0.000000 2.570699 3.092994 2.952661 5.030437 4.168776 3.657438 0.000000 1.021964 1.684530 1.639587 3.816960 3.816398 3.639970 1.554647 0.000000 3.799039 3.362768 3.613203 3.631677 0.972008 1.548390 4.089202 3.764557 0.000000 3.114755 3.664940 3.645186 5.592956 4.972616 4.389776 0.963651 2.125389 4.986817 0.000000 2.511542 1.483993 2.997705 0.960713 2.598340 2.970007 4.097034 2.974672 3.076521 4.673725 0.000000 2.943626 2.037184 3.242855 1.603792 1.609936 2.100888 4.065527 3.207819 2.179242 4.756842 1.004356 0.000000 4.219173 3.997798 4.607258 4.850254 2.747701 1.787195 2.857338 3.531276 3.082237 3.330758 3.971730 3.408759 0.000000 4.973951 4.850842 5.258934 5.754190 3.346454 2.396818 3.283757 4.216215 3.525905 3.713353 4.883843 4.256859 0.962361 0.000000 3.539433 3.521596 3.947209 4.790563 3.080216 2.258729 1.886169 2.726756 3.251904 2.386195 3.847714 3.457730 0.975783 1.537240 0.000000 2.538309 3.069038 1.513475 4.608670 4.396426 4.715382 3.794295 2.903536 3.776915 4.580657 4.131681 4.134606 5.338334 5.809442 4.731583 0.000000 2.969530 3.279877 2.041432 4.572333 3.790861 4.160380 3.898746 3.206168 3.041429 4.789666 4.077917 3.847378 4.945302 5.345010 4.472242 0.977843 0.000000 2.831475 3.569615 1.936686 5.356196 4.896686 5.048040 3.486339 2.914547 4.255676 4.206159 4.771058 4.759556 5.371872 5.739126 4.662890 0.972201 1.536797 0.000000 3.982108 4.020465 3.373255 4.951794 2.890072 3.159986 4.056731 3.889699 1.945941 5.015455 4.368508 3.726886 4.046875 4.226144 3.873757 2.798100 1.869159 3.044956 0.000000 3.910605 4.097291 3.410650 5.332636 3.156166 3.122196 3.399685 3.575829 2.342664 4.327956 4.613682 4.011470 3.557717 3.620168 3.276755 2.984345 2.230085 2.944444 0.980202 0.000000 4.923314 4.959222 4.256120 5.745071 3.523720 3.819833 4.908299 4.834832 2.560664 5.853734 5.227541 4.528236 4.722408 4.758902 4.641967 3.467223 2.510415 3.664562 0.962730 1.558709 0.000000 3.428805 4.094077 3.369045 6.058011 4.742724 4.287240 1.495862 2.572360 4.372360 2.027910 5.156337 4.976239 3.565883 3.655340 2.700457 3.605963 3.621925 3.005250 3.681640 2.844388 4.357660 0.000000 3.238052 4.100614 2.865799 6.164471 5.285868 5.067727 2.378337 2.698362 4.774513 2.886781 5.369147 5.318355 4.726728 4.922639 3.864932 2.747493 3.025897 1.920639 3.713627 3.084435 4.353098 1.415962 0.000000 3.948384 4.363092 3.726806 6.000165 4.007660 3.569748 2.345383 3.224744 3.497204 3.098909 5.124917 4.677545 3.098100 2.995380 2.532172 3.676276 3.306921 3.257425 2.678030 1.717457 3.215136 1.433163 2.299997 0.000000 4.623840 5.314955 4.659608 7.292555 5.902524 5.311848 2.354903 3.699557 5.586179 2.350607 6.365898 6.198905 4.219482 4.091572 3.401685 4.887284 4.938992 4.173036 4.890405 3.973179 5.452960 1.376916 2.312901 2.319819 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8242,-1.2953,-1.5778;1.777,-.9019,-1.5213;.652,-1.8922,-.753;3.9437,-.6339,-1.3866;2.5937,1.0925,.8799;1.9665,1.7852,.5768;-.946,.5401,-1.2517;.1304,-.5464,-1.5308;2.0802,.5463,1.4985;-1.4178,.8157,-2.0455;3.079,-.2225,-1.3079;3.0309,.29,-.4456;.614,2.6786,-.1759;.0434,3.204,.3938;.0284,2.0008,-.5629;.2366,-2.6009,.5181;.5067,-2.0471,1.2774;-.7273,-2.4827,.4716;.6647,-.5051,2.3218;-.1331,-.0362,1.9987;.5962,-.538,3.2816;-1.9376,.1877,-.1886;-2.0568,-1.2206,-.1015;-1.3863,.6547,1.0491;-3.1479,.788,-.4544; 0.8230109 0.5404354 0.4839686 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= 326 RedAO= T EigKep= 1.43D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.031189098070 -860.031189098 1 8.574108356165e+02 -3.682536555395e+03 1.143829185062e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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. PT56.300S Tue Apr 25 03:59:02 2023 -24.65495 -24.64626 -24.63653 -19.19815 -19.17100 -19.15812 -19.15556 -19.15221 -19.13758 -19.12958 -6.86424 -1.20356 -1.16232 -1.15688 -1.10501 -1.06152 -1.04871 -1.04338 -1.03593 -1.02571 -1.01313 -0.61096 -0.59902 -0.59464 -0.58154 -0.57327 -0.56420 -0.55088 -0.54161 -0.52914 -0.51068 -0.50293 -0.46874 -0.45499 -0.44308 -0.43707 -0.42402 -0.42117 -0.41769 -0.40840 -0.40224 -0.39446 -0.38769 -0.37282 -0.36827 -0.36328 -0.35734 -0.35389 -0.34686 -0.33356 -0.32764 -0.02412 0.00146 0.01484 0.02180 0.04518 0.05335 0.07220 0.07800 0.09332 0.09460 0.10223 0.11478 0.12073 0.12586 0.13102 0.13683 0.14680 0.15414 0.15639 0.15867 0.16937 0.18218 0.18760 0.19033 0.19688 0.20978 0.21155 0.22040 0.22462 0.22950 0.23215 0.23522 0.24200 0.25559 0.26199 0.26267 0.26524 0.27042 0.27588 0.28472 0.28938 0.29412 0.29744 0.31137 0.31385 0.31839 0.32446 0.33552 0.34090 0.35365 0.36172 0.37189 0.39233 0.40047 0.41495 0.42770 0.44746 0.45588 0.46761 0.48037 0.48832 0.50141 0.50490 0.51858 0.52082 0.53364 0.54172 0.54840 0.55460 0.55786 0.57245 0.58518 0.59914 0.60778 0.62286 0.63289 0.64836 0.65211 0.66899 0.77249 0.92427 0.93836 0.94252 0.94734 0.96067 0.96809 0.97317 0.98209 0.99645 1.00653 1.01587 1.02099 1.03181 1.03755 1.05416 1.06082 1.06963 1.07695 1.07923 1.12046 1.12985 1.15312 1.15480 1.20212 1.23191 1.24459 1.25585 1.26863 1.28901 1.29837 1.29922 1.30833 1.31556 1.32323 1.34737 1.35297 1.36952 1.38532 1.39009 1.39972 1.40249 1.40915 1.42382 1.43270 1.44678 1.44997 1.45872 1.48512 1.49261 1.50167 1.51911 1.53082 1.54286 1.56218 1.56418 1.57634 1.61201 1.62898 1.64463 1.66569 1.69072 1.70061 1.71672 1.72875 1.75851 1.78921 1.80119 1.82212 1.87491 1.97765 2.00403 2.00788 2.02553 2.03575 2.06282 2.08340 2.11247 2.14490 2.17931 2.18778 2.21005 2.22201 2.25317 2.27757 2.29559 2.37512 2.38046 2.40259 2.43344 2.45844 2.47012 2.50750 2.53167 2.61398 2.65075 2.67543 2.67953 2.68835 2.71807 2.74863 2.75452 2.78621 2.83166 2.84424 3.05029 3.07354 3.08217 3.10006 3.10536 3.11915 3.13005 3.13635 3.14915 3.15446 3.17760 3.18925 3.21684 3.24172 3.27552 3.28460 3.30780 3.31219 3.32067 3.33461 3.47832 3.55319 3.64616 3.67322 3.69620 3.71125 3.75658 3.78638 3.79914 3.80164 3.81406 3.82172 3.83619 3.84135 3.86967 3.87500 3.88205 3.89643 3.90118 3.91364 3.92136 3.92833 3.96078 3.98802 4.08769 4.23506 4.24775 4.35753 4.64776 4.66241 4.93426 4.96043 4.98234 5.00934 5.01777 5.05959 5.13358 5.26252 5.32284 5.36902 5.38718 5.40194 5.45641 5.53490 5.60863 5.63856 5.66223 5.68621 5.70010 5.71061 5.78386 6.31385 6.32894 6.34981 6.39132 6.42239 6.45899 6.47496 6.61459 6.66153 14.54118 49.84011 49.87599 49.88480 49.89742 49.91374 49.93446 49.94515 66.83013 66.84386 66.85764 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.631652 0.497787 0.447991 0.302141 -0.645106 0.374982 -0.957206 0.453880 0.332872 0.313899 -0.712755 0.407066 -0.652271 0.268033 0.393367 -0.582405 0.347074 0.296010 -0.650018 0.283550 0.307362 1.000807 -0.432901 -0.451006 -0.311503 0.00000 3.2239 -0.7997 1.1479 3.5143 -76.6988 -71.9642 -55.1100 -7.0087 -0.7872 -0.2166 -8.7745 -4.0399 12.8144 -7.0087 -0.7872 -0.2166 68.0383 23.9413 36.7331 -15.5928 -32.5448 -19.8135 -8.2474 -3.7631 9.5709 6.5947 -1399.7004 -876.2462 -440.0116 -80.8423 -108.7242 -18.8463 48.9986 41.6210 -37.1536 -402.3594 -332.4564 -243.9924 7.0136 -5.2446 -23.3106 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON LAMSABHI 25-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF54 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0311891 RMSD=3.880e-09 Dipole=1.3354522,0.0710039,-0.3510294 Quadrupole=-5.6683479,-0.4883379,6.1566858,4.0970422,-3.7809865,5.6987165 PG=C01 [X(B1F3H14O7)] 0 0.7666069696 1.9159163701 0.9192112954 0 1.6891904749 1.5401119845 1.1901895546 0 0.7461147227 2.0665942773 -0.1021532318 0 3.8310809403 1.2391343626 1.515973286 0 2.6760828507 -1.3356346563 0.1102923932 0 1.9682339312 -1.8110050135 0.5982542673 0 -1.0672640965 0.1371269079 1.2043774643 0 0.0352138828 1.2296218939 1.1153614407 0 2.2873654677 -1.1349711571 -0.7577124785 0 -1.657441477 0.2577226443 1.9565549524 0 2.9581044083 0.8381720331 1.5054266304 0 2.9889407213 -0.0136288838 0.9741876449 0 0.4700088113 -2.2573625162 1.4643671539 0 -0.0552961403 -2.9856206427 1.118197439 0 -0.1134638765 -1.4772190927 1.408796762 0 0.5516489259 2.1113893116 -1.6024141959 0 0.8807901316 1.2702537447 -1.9770264264 0 -0.4157607316 2.0282068831 -1.6511291017 0 1.0685571603 -0.5794822695 -2.1693158191 0 0.2047191524 -0.8467204647 -1.790945828 0 1.1296058908 -0.9916720023 -3.0371992798 0 -1.8834492884 -0.0385399399 -0.0368256673 0 -1.8928615519 1.1718625222 -0.7715266837 0 -1.2073073949 -1.0228280722 -0.8292674912 0 -3.1566683387 -0.448706201 0.2896325377 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] 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 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7666,1.9159,.9192;1.6892,1.5401,1.1902;.7461,2.0666,-.1022;3.8311,1.2391,1.516;2.6761,-1.3356,.1103;1.9682,-1.811,.5983;-1.0673,.1371,1.2044;.0352,1.2296,1.1154;2.2874,-1.135,-.7577;-1.6574,.2577,1.9566;2.9581,.8382,1.5054;2.9889,-.0136,.9742;.47,-2.2574,1.4644;-.0553,-2.9856,1.1182;-.1135,-1.4772,1.4088;.5516,2.1114,-1.6024;.8808,1.2703,-1.977;-.4158,2.0282,-1.6511;1.0686,-.5795,-2.1693;.2047,-.8467,-1.7909;1.1296,-.9917,-3.0372;-1.8834,-.0385,-.0368;-1.8929,1.1719,-.7715;-1.2073,-1.0228,-.8293;-3.1567,-.4487,.2896; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF5 #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 7H2O-BF3/ CONF54 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 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 821.2922768138 25 25 25 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) -0.0269311945 0.000000 1.032385 0.000000 1.032623 1.684258 0.000000 3.194552 2.187331 3.580508 0.000000 3.856557 3.226461 3.917279 3.152681 0.000000 3.928977 3.414416 4.125521 3.689954 0.982412 0.000000 2.570699 3.092994 2.952661 5.030437 4.168776 3.657438 0.000000 1.021964 1.684530 1.639587 3.816960 3.816398 3.639970 1.554647 0.000000 3.799039 3.362768 3.613203 3.631677 0.972008 1.548390 4.089202 3.764557 0.000000 3.114755 3.664940 3.645186 5.592956 4.972616 4.389776 0.963651 2.125389 4.986817 0.000000 2.511542 1.483993 2.997705 0.960713 2.598340 2.970007 4.097034 2.974672 3.076521 4.673725 0.000000 2.943626 2.037184 3.242855 1.603792 1.609936 2.100888 4.065527 3.207819 2.179242 4.756842 1.004356 0.000000 4.219173 3.997798 4.607258 4.850254 2.747701 1.787195 2.857338 3.531276 3.082237 3.330758 3.971730 3.408759 0.000000 4.973951 4.850842 5.258934 5.754190 3.346454 2.396818 3.283757 4.216215 3.525905 3.713353 4.883843 4.256859 0.962361 0.000000 3.539433 3.521596 3.947209 4.790563 3.080216 2.258729 1.886169 2.726756 3.251904 2.386195 3.847714 3.457730 0.975783 1.537240 0.000000 2.538309 3.069038 1.513475 4.608670 4.396426 4.715382 3.794295 2.903536 3.776915 4.580657 4.131681 4.134606 5.338334 5.809442 4.731583 0.000000 2.969530 3.279877 2.041432 4.572333 3.790861 4.160380 3.898746 3.206168 3.041429 4.789666 4.077917 3.847378 4.945302 5.345010 4.472242 0.977843 0.000000 2.831475 3.569615 1.936686 5.356196 4.896686 5.048040 3.486339 2.914547 4.255676 4.206159 4.771058 4.759556 5.371872 5.739126 4.662890 0.972201 1.536797 0.000000 3.982108 4.020465 3.373255 4.951794 2.890072 3.159986 4.056731 3.889699 1.945941 5.015455 4.368508 3.726886 4.046875 4.226144 3.873757 2.798100 1.869159 3.044956 0.000000 3.910605 4.097291 3.410650 5.332636 3.156166 3.122196 3.399685 3.575829 2.342664 4.327956 4.613682 4.011470 3.557717 3.620168 3.276755 2.984345 2.230085 2.944444 0.980202 0.000000 4.923314 4.959222 4.256120 5.745071 3.523720 3.819833 4.908299 4.834832 2.560664 5.853734 5.227541 4.528236 4.722408 4.758902 4.641967 3.467223 2.510415 3.664562 0.962730 1.558709 0.000000 3.428805 4.094077 3.369045 6.058011 4.742724 4.287240 1.495862 2.572360 4.372360 2.027910 5.156337 4.976239 3.565883 3.655340 2.700457 3.605963 3.621925 3.005250 3.681640 2.844388 4.357660 0.000000 3.238052 4.100614 2.865799 6.164471 5.285868 5.067727 2.378337 2.698362 4.774513 2.886781 5.369147 5.318355 4.726728 4.922639 3.864932 2.747493 3.025897 1.920639 3.713627 3.084435 4.353098 1.415962 0.000000 3.948384 4.363092 3.726806 6.000165 4.007660 3.569748 2.345383 3.224744 3.497204 3.098909 5.124917 4.677545 3.098100 2.995380 2.532172 3.676276 3.306921 3.257425 2.678030 1.717457 3.215136 1.433163 2.299997 0.000000 4.623840 5.314955 4.659608 7.292555 5.902524 5.311848 2.354903 3.699557 5.586179 2.350607 6.365898 6.198905 4.219482 4.091572 3.401685 4.887284 4.938992 4.173036 4.890405 3.973179 5.452960 1.376916 2.312901 2.319819 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8242,-1.2953,-1.5778;1.777,-.9019,-1.5213;.652,-1.8922,-.753;3.9437,-.6339,-1.3866;2.5937,1.0925,.8799;1.9665,1.7852,.5768;-.946,.5401,-1.2517;.1304,-.5464,-1.5308;2.0802,.5463,1.4985;-1.4178,.8157,-2.0455;3.079,-.2225,-1.3079;3.0309,.29,-.4456;.614,2.6786,-.1759;.0434,3.204,.3938;.0284,2.0008,-.5629;.2366,-2.6009,.5181;.5067,-2.0471,1.2774;-.7273,-2.4827,.4716;.6647,-.5051,2.3218;-.1331,-.0362,1.9987;.5962,-.538,3.2816;-1.9376,.1877,-.1886;-2.0568,-1.2206,-.1015;-1.3863,.6547,1.0491;-3.1479,.788,-.4544; 0.8230109 0.5404354 0.4839686 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= 326 RedAO= T EigKep= 1.43D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.031189098069 -860.031189098 1 8.574108356165e+02 -3.682536555395e+03 1.143829185062e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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 7.4469 166.49 0.0365 0.000 50 52 0.10618 51 52 0.67984 -859.757519640 2 Singlet-A 7.5849 163.46 0.0211 0.000 50 52 0.67249 51 52 -0.12541 51 53 -0.10167 3 Singlet-A 7.9113 156.72 0.0204 0.000 49 52 0.67148 49 53 -0.18422 4 Singlet-A 8.1382 152.35 0.0500 0.000 46 52 0.30540 46 53 0.12528 48 52 0.59461 48 53 0.10552 5 Singlet-A 8.2001 151.20 0.0083 0.000 46 52 0.50745 46 53 0.16359 47 52 -0.18500 48 52 -0.33768 51 53 0.18155 6 Singlet-A 8.2453 150.37 0.0517 0.000 47 52 0.52378 47 54 0.17865 50 54 0.11126 51 53 0.38029 7 Singlet-A 8.3007 149.37 0.0362 0.000 46 52 -0.25826 47 52 -0.31210 47 54 -0.11580 50 52 0.11201 50 53 0.13572 51 53 0.49432 51 54 0.11312 8 Singlet-A 8.4212 147.23 0.0027 0.000 50 53 0.57137 50 55 -0.13504 51 53 -0.20607 51 54 0.28267 9 Singlet-A 8.5288 145.37 0.0111 0.000 50 53 -0.34361 50 55 -0.12609 51 54 0.56063 51 55 -0.11866 10 Singlet-A 8.5604 144.83 0.0193 0.000 45 52 0.66360 45 53 -0.15972 11 Singlet-A 8.6115 143.97 0.0036 0.000 47 52 0.11084 49 52 0.17936 49 53 0.59650 50 54 -0.19705 51 55 0.13732 12 Singlet-A 8.6245 143.76 0.0339 0.000 49 53 0.25305 50 53 -0.10438 50 54 0.45457 50 55 -0.11291 51 53 -0.10652 51 55 -0.35570 13 Singlet-A 8.6947 142.60 0.0026 0.000 44 52 0.68446 14 Singlet-A 8.8224 140.53 0.0073 0.000 43 52 0.10423 50 54 0.42632 50 55 0.13791 51 54 0.19264 51 55 0.46877 15 Singlet-A 8.9232 138.95 0.0055 0.000 47 52 -0.16681 47 54 0.36345 47 55 0.11993 49 54 -0.18901 50 55 0.41882 51 54 0.12354 51 55 -0.20041 16 Singlet-A 8.9675 138.26 0.0195 0.000 43 52 0.11278 47 52 0.16254 47 54 -0.30816 47 55 -0.10659 48 53 -0.20488 49 54 0.19519 50 55 0.43421 51 55 -0.16827 17 Singlet-A 8.9752 138.14 0.0024 0.000 43 52 -0.10134 47 54 -0.13165 48 52 -0.10001 48 53 0.61393 50 55 0.13818 18 Singlet-A 9.0581 136.88 0.0178 0.000 43 52 0.55018 46 52 0.12629 46 53 -0.27380 48 53 0.19291 49 55 0.10121 50 54 -0.12034 19 Singlet-A 9.1354 135.72 0.0278 0.000 43 52 0.34592 46 52 -0.17776 46 53 0.50435 46 54 -0.10048 47 53 -0.20077 20 Singlet-A 9.1791 135.07 0.0002 0.000 46 53 0.18711 47 53 0.64326 PT4468.900S Tue Apr 25 04:08:25 2023 -24.65495 -24.64626 -24.63653 -19.19815 -19.17100 -19.15812 -19.15556 -19.15221 -19.13758 -19.12958 -6.86424 -1.20356 -1.16232 -1.15688 -1.10501 -1.06152 -1.04871 -1.04338 -1.03593 -1.02571 -1.01313 -0.61096 -0.59902 -0.59464 -0.58154 -0.57327 -0.56420 -0.55088 -0.54161 -0.52914 -0.51068 -0.50293 -0.46874 -0.45499 -0.44308 -0.43707 -0.42402 -0.42117 -0.41769 -0.40840 -0.40224 -0.39446 -0.38769 -0.37282 -0.36827 -0.36328 -0.35734 -0.35389 -0.34686 -0.33356 -0.32764 -0.02412 0.00146 0.01484 0.02180 0.04518 0.05335 0.07220 0.07800 0.09332 0.09460 0.10223 0.11478 0.12073 0.12586 0.13102 0.13683 0.14680 0.15414 0.15639 0.15867 0.16937 0.18218 0.18760 0.19033 0.19688 0.20978 0.21155 0.22040 0.22462 0.22950 0.23215 0.23522 0.24200 0.25559 0.26199 0.26267 0.26524 0.27042 0.27588 0.28472 0.28938 0.29412 0.29744 0.31137 0.31385 0.31839 0.32446 0.33552 0.34090 0.35365 0.36172 0.37189 0.39233 0.40047 0.41495 0.42770 0.44746 0.45588 0.46761 0.48037 0.48832 0.50141 0.50490 0.51858 0.52082 0.53364 0.54172 0.54840 0.55460 0.55786 0.57245 0.58518 0.59914 0.60778 0.62286 0.63289 0.64836 0.65211 0.66899 0.77249 0.92427 0.93836 0.94252 0.94734 0.96067 0.96809 0.97317 0.98209 0.99645 1.00653 1.01587 1.02099 1.03181 1.03755 1.05416 1.06082 1.06963 1.07695 1.07923 1.12046 1.12985 1.15312 1.15480 1.20212 1.23191 1.24459 1.25585 1.26863 1.28901 1.29837 1.29922 1.30833 1.31556 1.32323 1.34737 1.35297 1.36952 1.38532 1.39009 1.39972 1.40249 1.40915 1.42382 1.43270 1.44678 1.44997 1.45872 1.48512 1.49261 1.50167 1.51911 1.53082 1.54286 1.56218 1.56418 1.57634 1.61201 1.62898 1.64463 1.66569 1.69072 1.70061 1.71672 1.72875 1.75851 1.78921 1.80119 1.82212 1.87491 1.97765 2.00403 2.00788 2.02553 2.03575 2.06282 2.08340 2.11247 2.14490 2.17931 2.18778 2.21005 2.22201 2.25317 2.27757 2.29559 2.37512 2.38046 2.40259 2.43344 2.45844 2.47012 2.50750 2.53167 2.61398 2.65075 2.67543 2.67953 2.68835 2.71807 2.74863 2.75452 2.78621 2.83166 2.84424 3.05029 3.07354 3.08217 3.10006 3.10536 3.11915 3.13005 3.13635 3.14915 3.15446 3.17760 3.18925 3.21684 3.24172 3.27552 3.28460 3.30780 3.31219 3.32067 3.33461 3.47832 3.55319 3.64616 3.67322 3.69620 3.71125 3.75658 3.78638 3.79914 3.80164 3.81406 3.82172 3.83619 3.84135 3.86967 3.87500 3.88205 3.89643 3.90118 3.91364 3.92136 3.92833 3.96078 3.98802 4.08769 4.23506 4.24775 4.35753 4.64776 4.66241 4.93426 4.96043 4.98234 5.00934 5.01777 5.05959 5.13358 5.26252 5.32284 5.36902 5.38718 5.40194 5.45641 5.53490 5.60863 5.63856 5.66223 5.68621 5.70010 5.71061 5.78386 6.31385 6.32894 6.34981 6.39132 6.42239 6.45899 6.47496 6.61459 6.66153 14.54118 49.84011 49.87599 49.88480 49.89742 49.91374 49.93446 49.94515 66.83013 66.84386 66.85764 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.631652 0.497787 0.447991 0.302141 -0.645106 0.374982 -0.957206 0.453880 0.332872 0.313899 -0.712755 0.407066 -0.652271 0.268033 0.393367 -0.582405 0.347074 0.296010 -0.650018 0.283550 0.307362 1.000807 -0.432901 -0.451006 -0.311503 -0.00000 3.2239 -0.7997 1.1479 3.5143 -76.6988 -71.9642 -55.1100 -7.0087 -0.7872 -0.2166 -8.7745 -4.0399 12.8144 -7.0087 -0.7872 -0.2166 68.0383 23.9413 36.7331 -15.5928 -32.5448 -19.8135 -8.2474 -3.7631 9.5709 6.5947 -1399.7004 -876.2462 -440.0116 -80.8423 -108.7242 -18.8463 48.9986 41.6210 -37.1536 -402.3594 -332.4564 -243.9924 7.0136 -5.2446 -23.3106 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON LAMSABHI 25-Apr-2023 0 Electronic spectrum 7H2O-BF3/ CONF54 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0311891 RMSD=3.880e-09 PG=C01 [X(B1F3H14O7)] 0 0.7666069696 1.9159163701 0.9192112954 0 1.6891904749 1.5401119845 1.1901895546 0 0.7461147227 2.0665942773 -0.1021532318 0 3.8310809403 1.2391343626 1.515973286 0 2.6760828507 -1.3356346563 0.1102923932 0 1.9682339312 -1.8110050135 0.5982542673 0 -1.0672640965 0.1371269079 1.2043774643 0 0.0352138828 1.2296218939 1.1153614407 0 2.2873654677 -1.1349711571 -0.7577124785 0 -1.657441477 0.2577226443 1.9565549524 0 2.9581044083 0.8381720331 1.5054266304 0 2.9889407213 -0.0136288838 0.9741876449 0 0.4700088113 -2.2573625162 1.4643671539 0 -0.0552961403 -2.9856206427 1.118197439 0 -0.1134638765 -1.4772190927 1.408796762 0 0.5516489259 2.1113893116 -1.6024141959 0 0.8807901316 1.2702537447 -1.9770264264 0 -0.4157607316 2.0282068831 -1.6511291017 0 1.0685571603 -0.5794822695 -2.1693158191 0 0.2047191524 -0.8467204647 -1.790945828 0 1.1296058908 -0.9916720023 -3.0371992798 0 -1.8834492884 -0.0385399399 -0.0368256673 0 -1.8928615519 1.1718625222 -0.7715266837 0 -1.2073073949 -1.0228280722 -0.8292674912 0 -3.1566683387 -0.448706201 0.2896325377 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] 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 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7666,1.9159,.9192;1.6892,1.5401,1.1902;.7461,2.0666,-.1022;3.8311,1.2391,1.516;2.6761,-1.3356,.1103;1.9682,-1.811,.5983;-1.0673,.1371,1.2044;.0352,1.2296,1.1154;2.2874,-1.135,-.7577;-1.6574,.2577,1.9566;2.9581,.8382,1.5054;2.9889,-.0136,.9742;.47,-2.2574,1.4644;-.0553,-2.9856,1.1182;-.1135,-1.4772,1.4088;.5516,2.1114,-1.6024;.8808,1.2703,-1.977;-.4158,2.0282,-1.6511;1.0686,-.5795,-2.1693;.2047,-.8467,-1.7909;1.1296,-.9917,-3.0372;-1.8834,-.0385,-.0368;-1.8929,1.1719,-.7715;-1.2073,-1.0228,-.8293;-3.1567,-.4487,.2896; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF5 #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 7H2O-BF3/ CONF54 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 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 621 A 555 A 555 792 621 51 51 821.2922768138 25 25 25 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) -0.0269311945 0.000000 1.032385 0.000000 1.032623 1.684258 0.000000 3.194552 2.187331 3.580508 0.000000 3.856557 3.226461 3.917279 3.152681 0.000000 3.928977 3.414416 4.125521 3.689954 0.982412 0.000000 2.570699 3.092994 2.952661 5.030437 4.168776 3.657438 0.000000 1.021964 1.684530 1.639587 3.816960 3.816398 3.639970 1.554647 0.000000 3.799039 3.362768 3.613203 3.631677 0.972008 1.548390 4.089202 3.764557 0.000000 3.114755 3.664940 3.645186 5.592956 4.972616 4.389776 0.963651 2.125389 4.986817 0.000000 2.511542 1.483993 2.997705 0.960713 2.598340 2.970007 4.097034 2.974672 3.076521 4.673725 0.000000 2.943626 2.037184 3.242855 1.603792 1.609936 2.100888 4.065527 3.207819 2.179242 4.756842 1.004356 0.000000 4.219173 3.997798 4.607258 4.850254 2.747701 1.787195 2.857338 3.531276 3.082237 3.330758 3.971730 3.408759 0.000000 4.973951 4.850842 5.258934 5.754190 3.346454 2.396818 3.283757 4.216215 3.525905 3.713353 4.883843 4.256859 0.962361 0.000000 3.539433 3.521596 3.947209 4.790563 3.080216 2.258729 1.886169 2.726756 3.251904 2.386195 3.847714 3.457730 0.975783 1.537240 0.000000 2.538309 3.069038 1.513475 4.608670 4.396426 4.715382 3.794295 2.903536 3.776915 4.580657 4.131681 4.134606 5.338334 5.809442 4.731583 0.000000 2.969530 3.279877 2.041432 4.572333 3.790861 4.160380 3.898746 3.206168 3.041429 4.789666 4.077917 3.847378 4.945302 5.345010 4.472242 0.977843 0.000000 2.831475 3.569615 1.936686 5.356196 4.896686 5.048040 3.486339 2.914547 4.255676 4.206159 4.771058 4.759556 5.371872 5.739126 4.662890 0.972201 1.536797 0.000000 3.982108 4.020465 3.373255 4.951794 2.890072 3.159986 4.056731 3.889699 1.945941 5.015455 4.368508 3.726886 4.046875 4.226144 3.873757 2.798100 1.869159 3.044956 0.000000 3.910605 4.097291 3.410650 5.332636 3.156166 3.122196 3.399685 3.575829 2.342664 4.327956 4.613682 4.011470 3.557717 3.620168 3.276755 2.984345 2.230085 2.944444 0.980202 0.000000 4.923314 4.959222 4.256120 5.745071 3.523720 3.819833 4.908299 4.834832 2.560664 5.853734 5.227541 4.528236 4.722408 4.758902 4.641967 3.467223 2.510415 3.664562 0.962730 1.558709 0.000000 3.428805 4.094077 3.369045 6.058011 4.742724 4.287240 1.495862 2.572360 4.372360 2.027910 5.156337 4.976239 3.565883 3.655340 2.700457 3.605963 3.621925 3.005250 3.681640 2.844388 4.357660 0.000000 3.238052 4.100614 2.865799 6.164471 5.285868 5.067727 2.378337 2.698362 4.774513 2.886781 5.369147 5.318355 4.726728 4.922639 3.864932 2.747493 3.025897 1.920639 3.713627 3.084435 4.353098 1.415962 0.000000 3.948384 4.363092 3.726806 6.000165 4.007660 3.569748 2.345383 3.224744 3.497204 3.098909 5.124917 4.677545 3.098100 2.995380 2.532172 3.676276 3.306921 3.257425 2.678030 1.717457 3.215136 1.433163 2.299997 0.000000 4.623840 5.314955 4.659608 7.292555 5.902524 5.311848 2.354903 3.699557 5.586179 2.350607 6.365898 6.198905 4.219482 4.091572 3.401685 4.887284 4.938992 4.173036 4.890405 3.973179 5.452960 1.376916 2.312901 2.319819 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8242,-1.2953,-1.5778;1.777,-.9019,-1.5213;.652,-1.8922,-.753;3.9437,-.6339,-1.3866;2.5937,1.0925,.8799;1.9665,1.7852,.5768;-.946,.5401,-1.2517;.1304,-.5464,-1.5308;2.0802,.5463,1.4985;-1.4178,.8157,-2.0455;3.079,-.2225,-1.3079;3.0309,.29,-.4456;.614,2.6786,-.1759;.0434,3.204,.3938;.0284,2.0008,-.5629;.2366,-2.6009,.5181;.5067,-2.0471,1.2774;-.7273,-2.4827,.4716;.6647,-.5051,2.3218;-.1331,-.0362,1.9987;.5962,-.538,3.2816;-1.9376,.1877,-.1886;-2.0568,-1.2206,-.1015;-1.3863,.6547,1.0491;-3.1479,.788,-.4544; 0.8230109 0.5404354 0.4839686 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= 555 RedAO= T EigKep= 4.25D-05 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 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= 621 621 621 621 621 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.036777933009 -860.075235994695 -0.038458061685 -860.075432775360 -0.000196780666 -860.075729013885 -0.000296238524 -860.075746800564 -0.000017786679 -860.075748147278 -0.000001346714 -860.075748251594 -0.000000104316 -860.075748267028 -0.000000015433 -860.075748267084 -0.000000000056 -860.075748267137 -0.000000000053 -860.075748267 10 8.572765199348e+02 -3.682779366106e+03 1.144161752285e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323838584 LenY= 11323452322 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. PT1871.100S Tue Apr 25 04:12:20 2023 -24.65107 -24.64268 -24.63366 -19.19612 -19.16779 -19.15649 -19.15472 -19.14824 -19.13632 -19.12879 -6.85225 -1.19802 -1.15750 -1.15221 -1.10203 -1.05748 -1.04617 -1.04053 -1.03230 -1.02239 -1.01088 -0.60801 -0.59584 -0.58978 -0.57711 -0.57106 -0.56073 -0.54822 -0.53951 -0.52467 -0.50601 -0.49845 -0.46670 -0.45306 -0.44058 -0.43517 -0.42276 -0.41933 -0.41547 -0.40631 -0.40073 -0.39190 -0.38627 -0.37064 -0.36588 -0.36100 -0.35692 -0.35285 -0.34444 -0.33287 -0.32736 -0.02324 0.00169 0.01412 0.02178 0.04491 0.05263 0.07177 0.07701 0.09167 0.09386 0.10176 0.11414 0.11990 0.12485 0.12857 0.13429 0.14455 0.15131 0.15524 0.15582 0.16503 0.17766 0.18351 0.18640 0.19557 0.20306 0.20860 0.21715 0.21918 0.22351 0.22806 0.23261 0.23738 0.25207 0.25560 0.25820 0.25873 0.26477 0.26766 0.27567 0.28282 0.28616 0.29142 0.29956 0.30031 0.31048 0.31395 0.32156 0.33643 0.34389 0.35170 0.36249 0.37894 0.38497 0.39798 0.40880 0.41925 0.43206 0.43991 0.44428 0.44863 0.45929 0.46938 0.47379 0.48052 0.48699 0.49274 0.50358 0.50779 0.52200 0.52394 0.53267 0.54335 0.55187 0.55872 0.56904 0.58022 0.59335 0.59906 0.61113 0.61710 0.62726 0.63190 0.63522 0.64162 0.67563 0.69213 0.69743 0.70507 0.71725 0.72876 0.74703 0.76746 0.76978 0.78706 0.79103 0.80250 0.81569 0.81850 0.83259 0.83993 0.86200 0.86884 0.87813 0.89376 0.89945 0.91363 0.91977 0.93254 0.93451 0.94465 0.94804 0.95083 0.96425 0.97061 0.97779 0.98457 0.99962 1.00247 1.01121 1.01457 1.02341 1.03334 1.03833 1.05725 1.06048 1.07447 1.08070 1.08886 1.10072 1.10828 1.11084 1.12325 1.12736 1.14257 1.14525 1.15078 1.16247 1.17134 1.17966 1.18788 1.19880 1.21710 1.22906 1.23128 1.24593 1.26007 1.26293 1.27065 1.27758 1.30967 1.31158 1.31558 1.32801 1.33191 1.33473 1.34682 1.35771 1.36530 1.36938 1.37630 1.38173 1.39633 1.41478 1.42356 1.43178 1.44460 1.44704 1.45760 1.47221 1.47319 1.49933 1.50380 1.51699 1.53095 1.53963 1.54620 1.56457 1.57253 1.57705 1.59063 1.60620 1.61288 1.63802 1.65231 1.65819 1.67326 1.68758 1.69784 1.70799 1.71406 1.73337 1.74320 1.76005 1.79283 1.81389 1.82716 1.83238 1.84678 1.86608 1.87785 1.92174 1.94109 1.95003 1.97443 1.98452 2.00966 2.03482 2.07253 2.08233 2.12377 2.12823 2.17555 2.20857 2.21589 2.22851 2.27032 2.29649 2.33331 2.38423 2.40949 2.43846 2.52269 2.55839 2.61366 2.64160 2.68576 2.70238 2.72628 2.73121 2.74303 2.76306 2.78467 2.79027 2.80421 2.82123 2.87030 2.88874 2.91021 2.93799 2.98642 2.99589 3.00784 3.06613 3.11477 3.13621 3.15855 3.17858 3.19851 3.21691 3.22629 3.26260 3.27540 3.29559 3.30671 3.32186 3.33086 3.34531 3.35502 3.37126 3.37912 3.39432 3.40143 3.41401 3.42835 3.44415 3.44484 3.45769 3.46281 3.48052 3.49925 3.50862 3.53553 3.54244 3.55273 3.56252 3.57537 3.60598 3.65658 3.74988 3.76954 3.78998 3.80912 3.83163 3.87681 3.92521 3.94074 3.98269 3.99942 4.02668 4.05837 4.07436 4.08574 4.09624 4.12495 4.15274 4.16932 4.17887 4.20415 4.22080 4.25012 4.27714 4.29229 4.32384 4.33655 4.33936 4.34922 4.36346 4.40326 4.59206 4.60967 4.62352 4.64136 4.65103 4.66978 4.67671 4.68537 4.68673 4.70923 4.71961 4.72848 4.73995 4.74399 4.75658 4.76824 4.79703 4.81340 4.82490 4.86477 4.87212 4.88516 4.90866 4.93325 4.94217 4.96699 4.99626 5.01499 5.03232 5.03749 5.05939 5.06595 5.08707 5.09850 5.10754 5.11562 5.14188 5.14871 5.15707 5.17364 5.18285 5.19403 5.21026 5.23614 5.23713 5.24288 5.26190 5.27027 5.28892 5.30388 5.31967 5.32315 5.33940 5.36272 5.36973 5.38240 5.38823 5.39368 5.42635 5.44044 5.45099 5.46051 5.46843 5.47833 5.49091 5.51389 5.53416 5.54815 5.57342 5.58062 5.59297 5.59695 5.61710 5.62418 5.63452 5.66873 5.67656 5.70770 5.73772 5.74501 5.76132 5.77515 5.78290 5.79779 5.81485 5.84176 5.88637 5.90855 5.95567 6.08339 6.43396 6.46156 6.50371 6.52202 6.54885 6.57592 6.65120 6.65286 6.65890 6.66374 6.67544 6.69007 6.71339 6.73660 6.75098 6.76678 6.82870 6.86563 6.88582 6.88617 6.92419 6.94737 6.97808 6.97960 6.98191 6.98918 7.00131 7.01632 7.03175 7.04256 7.09048 7.10469 7.11500 7.13607 7.16923 7.24459 7.34265 7.37053 7.41607 7.45345 7.46820 7.66629 8.02330 8.05794 14.33469 14.34032 14.36894 14.37321 14.38104 14.39134 14.39556 14.39758 14.40417 14.40786 14.41337 14.42296 14.43391 14.43739 14.45222 14.46491 14.46881 14.48325 14.49540 14.51133 14.57330 14.64905 14.65253 14.65820 14.65986 14.66519 14.68740 14.80894 14.85057 14.96103 14.99705 15.02800 15.05043 15.06734 15.08043 15.99462 19.34424 19.35300 19.36617 19.36789 19.37603 19.39742 19.41600 19.42546 19.44630 19.46801 19.52666 19.58713 19.59849 19.63664 19.66054 49.97071 49.99272 50.01932 50.03464 50.04772 50.06127 50.15344 66.99377 67.06656 67.09122 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.817734 0.559341 0.569152 0.241499 -0.692443 0.393849 -1.019120 0.579096 0.324729 0.274449 -0.727154 0.478959 -0.660034 0.236820 0.421923 -0.653813 0.346122 0.306959 -0.644263 0.347953 0.269797 1.223318 -0.449662 -0.451359 -0.458383 -0.00000 3.3649 -0.8329 1.0135 3.6115 -75.7236 -70.9241 -54.8991 -6.6560 -0.8763 -0.1470 -8.5413 -3.7419 12.2832 -6.6560 -0.8763 -0.1470 67.4236 22.3882 35.0604 -14.1022 -31.2594 -18.9899 -7.1256 -3.9466 9.0612 6.0877 -1390.0561 -863.8703 -440.6813 -75.9010 -106.5784 -17.5599 47.9178 40.1343 -35.9217 -398.7535 -329.2257 -242.9358 7.4854 -5.5295 -23.3504 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON LAMSABHI 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF54 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0757483 RMSD=2.253e-09 Dipole=1.3842408,0.106876,-0.3023101 Quadrupole=-5.5585776,-0.354767,5.9133446,3.9299063,-3.5390002,5.4490386 PG=C01 [X(B1F3H14O7)] 0 0.7666069696 1.9159163701 0.9192112954 0 1.6891904749 1.5401119845 1.1901895546 0 0.7461147227 2.0665942773 -0.1021532318 0 3.8310809403 1.2391343626 1.515973286 0 2.6760828507 -1.3356346563 0.1102923932 0 1.9682339312 -1.8110050135 0.5982542673 0 -1.0672640965 0.1371269079 1.2043774643 0 0.0352138828 1.2296218939 1.1153614407 0 2.2873654677 -1.1349711571 -0.7577124785 0 -1.657441477 0.2577226443 1.9565549524 0 2.9581044083 0.8381720331 1.5054266304 0 2.9889407213 -0.0136288838 0.9741876449 0 0.4700088113 -2.2573625162 1.4643671539 0 -0.0552961403 -2.9856206427 1.118197439 0 -0.1134638765 -1.4772190927 1.408796762 0 0.5516489259 2.1113893116 -1.6024141959 0 0.8807901316 1.2702537447 -1.9770264264 0 -0.4157607316 2.0282068831 -1.6511291017 0 1.0685571603 -0.5794822695 -2.1693158191 0 0.2047191524 -0.8467204647 -1.790945828 0 1.1296058908 -0.9916720023 -3.0371992798 0 -1.8834492884 -0.0385399399 -0.0368256673 0 -1.8928615519 1.1718625222 -0.7715266837 0 -1.2073073949 -1.0228280722 -0.8292674912 0 -3.1566683387 -0.448706201 0.2896325377