Gaussian 16 GINC-FUENTE LAMSABHI Optimization 7H2O-BF3/ CONF149 water 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 scrf=(smd,Solvent=Water) 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:.8333,1.3785,1.2354;1.8022,1.1292,.9436;.5175,2.1962,.7018;3.6069,.4228,1.3445;3.0525,-1.2234,-1.1871;2.1704,-1.5786,-.9985;-.8756,-.3181,.4254;.1935,.6282,.9548;2.9564,-.8104,-2.0518;-1.211,-.9293,1.1243;3.1726,.7928,.5675;3.1497,.0523,-.0916;-1.78,-2.0571,2.2782;-1.1301,-2.7666,2.2241;-2.5663,-2.4315,1.8663;-.1649,3.2836,-.1331;-1.0866,2.9276,-.1195;.1385,3.1312,-1.0354;-2.5362,1.9894,.0541;-2.9352,1.9054,-.8176;-2.0927,1.1347,.2017;-.5753,-.998,-.8238;-.0808,-.0599,-1.7345;.4115,-2.0077,-.629;-1.7069,-1.6246,-1.3584; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071844/Gau-40826.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071844/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF14 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 7H2O-BF3/ CONF149 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 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 7 7 7 10 11 13 13 16 16 17 19 19 22 22 22 2 3 8 11 16 11 6 9 12 8 10 22 13 12 14 15 17 18 19 20 21 23 24 25 1.0421 1.0262 1.0252 1.4604 1.5314 0.9639 0.9695 0.9631 1.6843 1.5228 0.9871 1.4537 1.7109 0.9916 0.9637 0.9633 0.9881 0.9641 1.7354 0.9624 0.9741 1.3978 1.4252 1.3996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 3 6 6 9 8 8 10 2 2 4 10 10 14 3 3 17 17 17 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 12 12 10 22 22 4 12 12 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 109.3416 109.1803 104.4075 103.9433 101.7421 105.3638 112.156 116.3826 112.8993 107.6783 108.7536 105.0407 102.8938 103.8413 103.9013 98.7631 104.9391 104.4414 107.6329 96.2716 104.4414 108.6079 110.9109 111.7514 108.6391 109.7329 107.1482 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 1 1 1 7 5 16 1 1 1 7 5 16 2 3 8 10 12 17 2 3 8 10 12 17 11 16 7 13 11 19 11 16 7 13 11 19 22 9 5 24 7 6 22 9 5 24 7 6 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 181.3233 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0753 183.83 177.2774 177.8837 169.1148 180.6794 169.858 187.9666 181.4431 179.3053 173.2236 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 8 8 22 22 8 8 8 10 10 10 3 3 18 18 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 7 7 7 7 16 16 16 16 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 19 19 19 19 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 20 21 20 21 104.3874 -30.6397 -140.2918 84.6811 148.1463 -98.5015 -97.704 15.6482 144.9572 38.4916 29.5606 -76.905 -20.6437 93.832 87.3556 -158.1688 -84.8959 167.4426 48.3115 -59.3499 -46.8405 72.4774 -168.0324 -178.6391 -59.3212 60.169 -130.653 -24.5775 -24.9311 81.1444 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 508 337 796.5350733770 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= 1.24D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 92 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00065 0.00073 0.00271 0.00581 0.00645 0.00834 0.00883 0.01139 0.01553 0.01685 0.01909 0.02224 0.02507 0.02824 0.02892 0.03206 0.03721 0.04137 0.04450 0.05182 0.05280 0.05868 0.06424 0.07031 0.07385 0.07531 0.08018 0.08731 0.08893 0.09289 0.09745 0.10790 0.11615 0.11699 0.12457 0.12898 0.13374 0.14461 0.15362 0.15587 0.16043 0.17007 0.18393 0.21545 0.23505 0.25169 0.26123 0.28851 0.34648 0.39581 0.40678 0.42142 0.43775 0.45233 0.45960 0.49915 0.50277 0.50630 0.53171 0.53815 0.54788 0.54856 0.54967 0.55096 0.55313 0.57648 1.39618 4.66451 -1.08105892e-05 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 A39 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 1.94005 1.92534 1.94363 2.88707 2.96985 1.82526 1.84183 1.82504 3.26249 2.87823 1.86149 2.73487 3.30929 1.87031 1.82584 1.82612 1.86759 1.82541 3.32545 1.82447 1.85492 2.66799 2.72552 2.67439 1.91117 1.91116 1.85410 1.82893 1.80266 1.91320 1.95296 2.05828 1.97274 1.93323 1.90623 1.84760 1.91204 1.88632 1.82611 1.72468 1.92170 1.84699 1.92438 1.72104 1.82995 1.89751 1.94010 1.95085 1.88530 1.91683 1.87215 3.15078 3.16464 3.22859 3.18278 3.07143 2.97193 3.13842 2.95941 3.21252 3.12041 3.15069 2.95247 2.13677 -0.23463 -2.09624 1.81554 2.10988 -2.14356 -2.14564 -0.11589 2.12139 0.20731 0.07195 -1.84214 -0.04137 2.03393 1.88985 -2.31804 -1.58354 2.71088 0.80074 -1.18802 -0.91766 1.15538 -3.03647 3.04148 -1.16866 0.92267 -1.96489 -0.07847 -0.01362 1.87280 0.00001 -0.00002 0.00005 0.00002 -0.00007 0.00001 -0.00010 -0.00003 0.00007 0.00001 0.00002 0.00018 -0.00003 0.00005 0.00001 -0.00004 0.00004 -0.00003 0.00001 -0.00004 0.00011 -0.00002 -0.00024 -0.00007 0.00009 0.00011 -0.00020 0.00011 -0.00001 -0.00011 -0.00001 0.00008 -0.00009 -0.00002 0.00003 -0.00002 -0.00001 0.00010 -0.00005 -0.00024 0.00005 0.00011 0.00004 -0.00008 0.00007 0.00003 -0.00001 0.00000 -0.00006 -0.00003 0.00007 -0.00007 -0.00028 -0.00000 -0.00001 0.00016 -0.00003 -0.00005 -0.00015 0.00013 0.00020 0.00001 -0.00007 -0.00003 -0.00001 -0.00004 -0.00001 0.00006 0.00004 -0.00011 -0.00012 -0.00000 0.00003 0.00006 0.00009 -0.00009 -0.00008 0.00001 0.00001 -0.00005 -0.00002 0.00002 0.00005 -0.00001 -0.00007 0.00001 0.00002 -0.00004 0.00004 0.00004 0.00007 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00009 0.00001 0.00002 0.00003 -0.00009 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00012 0.00000 0.00002 0.00000 -0.00000 -0.00000 0.00004 0.00002 0.00002 0.00002 -0.00005 0.00004 -0.00017 0.00010 -0.00003 -0.00010 -0.00009 0.00004 -0.00013 -0.00016 -0.00001 0.00005 0.00027 0.00003 -0.00024 -0.00008 -0.00003 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00003 0.00005 0.00002 0.00022 -0.00000 -0.00002 -0.00007 -0.00009 -0.00006 0.00019 0.00002 0.00009 -0.00010 0.00004 0.00000 0.00014 0.00031 0.00026 0.00036 0.00031 -0.00007 -0.00020 -0.00014 -0.00027 -0.00066 -0.00081 -0.00065 -0.00080 0.00083 0.00098 0.00091 0.00106 -0.00026 -0.00026 -0.00025 -0.00008 -0.00008 -0.00007 0.00056 0.00042 0.00090 0.00076 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00009 0.00001 0.00002 0.00003 -0.00009 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00012 0.00000 0.00002 0.00000 -0.00000 -0.00000 0.00004 0.00002 0.00002 0.00002 -0.00005 0.00004 -0.00017 0.00010 -0.00003 -0.00010 -0.00009 0.00004 -0.00013 -0.00016 -0.00001 0.00005 0.00027 0.00003 -0.00024 -0.00008 -0.00003 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00003 0.00005 0.00002 0.00022 -0.00000 -0.00002 -0.00007 -0.00009 -0.00006 0.00019 0.00002 0.00009 -0.00010 0.00004 0.00000 0.00014 0.00031 0.00026 0.00036 0.00031 -0.00007 -0.00020 -0.00014 -0.00027 -0.00066 -0.00081 -0.00065 -0.00080 0.00083 0.00098 0.00091 0.00106 -0.00026 -0.00026 -0.00025 -0.00008 -0.00008 -0.00007 0.00056 0.00042 0.00090 0.00076 1.94005 1.92533 1.94364 2.88709 2.96986 1.82526 1.84183 1.82504 3.26240 2.87824 1.86151 2.73490 3.30919 1.87032 1.82585 1.82612 1.86759 1.82541 3.32557 1.82447 1.85494 2.66799 2.72552 2.67439 1.91122 1.91118 1.85412 1.82895 1.80262 1.91325 1.95279 2.05838 1.97271 1.93313 1.90614 1.84764 1.91191 1.88617 1.82610 1.72473 1.92197 1.84702 1.92414 1.72096 1.82992 1.89752 1.94010 1.95084 1.88530 1.91683 1.87216 3.15081 3.16470 3.22862 3.18300 3.07143 2.97191 3.13834 2.95932 3.21246 3.12059 3.15071 2.95256 2.13667 -0.23459 -2.09624 1.81568 2.11019 -2.14329 -2.14528 -0.11558 2.12132 0.20711 0.07181 -1.84241 -0.04203 2.03312 1.88919 -2.31884 -1.58271 2.71186 0.80165 -1.18696 -0.91792 1.15512 -3.03673 3.04140 -1.16875 0.92259 -1.96433 -0.07805 -0.01272 1.87356 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000283 0.000083 0.001507 0.000486 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.369392e-07 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 7 7 7 10 11 13 13 16 16 17 19 19 22 22 22 2 3 8 11 16 11 6 9 12 8 10 22 13 12 14 15 17 18 19 20 21 23 24 25 1.0266 1.0188 1.0285 1.5278 1.5716 0.9659 0.9747 0.9658 1.7264 1.5231 0.9851 1.4472 1.7512 0.9897 0.9662 0.9663 0.9883 0.966 1.7598 0.9655 0.9816 1.4118 1.4423 1.4152 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001 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 2 2 3 6 6 9 8 8 10 2 2 4 10 10 14 3 3 17 17 17 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 12 12 10 22 22 4 12 12 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 109.5021 109.5011 106.2322 104.7903 103.285 109.6185 111.8964 117.9308 113.0294 110.766 109.219 105.8596 109.5519 108.0784 104.6282 98.8167 110.1053 105.8247 110.2588 98.6084 104.8486 108.7195 111.1594 111.7753 108.0198 109.8262 107.2662 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 1 1 1 7 5 16 1 1 1 7 5 2 3 8 10 12 17 2 3 8 10 12 11 16 7 13 11 19 11 16 7 13 11 22 9 5 24 7 6 22 9 5 24 7 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 180.5263 -DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0 181.3205 184.9847 182.3599 175.9801 170.279 179.818 169.5615 184.064 178.7861 180.5212 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 8 8 22 22 8 8 8 10 10 10 3 3 18 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 7 7 7 7 16 16 16 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 19 19 19 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 20 21 20 122.4281 -13.4435 -120.1056 104.0228 120.8872 -122.8168 -122.9361 -6.6402 121.5469 11.8779 4.1222 -105.5468 -2.3704 116.5356 108.2801 -132.8139 -90.7303 155.322 45.879 -68.0686 -52.5782 66.1984 -173.9772 174.2639 -66.9595 52.8649 -112.5801 -4.4962 -0.7805 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0246657505 PCM SMD-Coulomb. 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0.5966849 0.5748135 0.4059903 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= 1.36D-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 7.01295757e-01 -3.07232162e-02 8.26517914e-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 0.001010064 0.002300738 0.000356907 -0.003129962 0.000441262 0.001170288 0.001283423 -0.002164799 0.001362694 0.001946401 -0.000127626 0.002159216 0.002297982 -0.000348970 0.000749693 -0.004457023 -0.001823074 0.000903624 -0.001425920 0.001636899 0.001134013 -0.001029447 -0.000824096 -0.001022895 0.000713422 0.001186322 -0.003294754 0.000795470 0.000639779 -0.002374430 0.001797670 0.000643803 -0.000748475 0.000333347 -0.000428283 -0.000606446 0.000186808 0.001063381 0.001780130 0.002614377 -0.002177086 0.000708642 -0.003591180 -0.000744745 -0.000861764 -0.000367691 0.002238360 0.000786793 -0.001113797 -0.000226206 -0.000005074 0.001372175 0.000686276 -0.002542319 -0.001073293 0.002518747 0.001929727 -0.002091686 0.000201428 -0.002927465 0.003557484 -0.004848670 0.000604700 -0.001618967 0.003822374 0.009086361 0.003824348 0.007020470 -0.006056563 0.007788785 -0.006182180 0.001665218 -0.009622790 -0.004504104 -0.003957819 0.009622790 0.002910541 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.071199354214 -860.071202559637 -0.000003205422 -860.071202581818 -0.000000022181 -860.071202588669 -0.000000006851 -860.071202589794 -0.000000001125 -860.071202589801 -0.000000000007 -860.071202590 6 8.572614452384e+02 -3.613360120321e+03 1.109649485139e+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) PT35442S Tue Apr 25 05:57:30 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 -0.767943 0.573780 0.494177 0.334364 -0.657715 0.338154 -0.921791 0.488195 0.306325 0.497633 -0.782445 0.478358 -0.642963 0.323004 0.323086 -0.680737 0.420157 0.306233 -0.690176 0.314181 0.370455 0.926372 -0.427772 -0.467569 -0.455361 0.00000 -24.64098 -24.63632 -24.63475 -19.17269 -19.14086 -19.13568 -19.13492 -19.13247 -19.12693 -19.11862 -6.85003 -1.19168 -1.14854 -1.14672 -1.07700 -1.03007 -1.02863 -1.02451 -1.01352 -1.01272 -0.99906 -0.57927 -0.57203 -0.56884 -0.54445 -0.54240 -0.54145 -0.54135 -0.53158 -0.52090 -0.49560 -0.49004 -0.44574 -0.43142 -0.42268 -0.41670 -0.41295 -0.40516 -0.40231 -0.40026 -0.38890 -0.38229 -0.37944 -0.36525 -0.35977 -0.34178 -0.33495 -0.33362 -0.33070 -0.32464 -0.32287 -0.00636 0.01501 0.02110 0.02933 0.06460 0.06664 0.08079 0.09245 0.09832 0.11209 0.12386 0.12570 0.12934 0.13766 0.14534 0.15353 0.15632 0.15743 0.16080 0.17184 0.17574 0.18038 0.18996 0.19475 0.19929 0.20266 0.21610 0.21838 0.22954 0.23257 0.23774 0.24823 0.25029 0.25615 0.25986 0.27003 0.27259 0.27537 0.28117 0.28856 0.29143 0.29720 0.30316 0.30511 0.31444 0.31700 0.32654 0.33079 0.34844 0.35056 0.35604 0.36545 0.37470 0.37908 0.39074 0.41845 0.43110 0.45113 0.47246 0.48777 0.49587 0.50158 0.50847 0.51766 0.52655 0.53638 0.53961 0.54601 0.55907 0.57654 0.58805 0.60417 0.61873 0.62568 0.64466 0.66125 0.68405 0.68740 0.72706 0.77808 0.92474 0.93765 0.94282 0.95993 0.97234 0.97574 0.98146 0.98754 0.99901 1.00348 1.00444 1.01942 1.02670 1.04345 1.06016 1.07205 1.08602 1.09987 1.12167 1.12385 1.13613 1.16113 1.17913 1.20589 1.22784 1.23641 1.25934 1.27285 1.30096 1.30468 1.31526 1.32742 1.33735 1.34224 1.35297 1.36136 1.36374 1.37433 1.38663 1.39735 1.40328 1.41485 1.42753 1.44275 1.45162 1.45925 1.47445 1.48092 1.49563 1.50177 1.51905 1.53664 1.54894 1.56699 1.59343 1.60767 1.61954 1.62377 1.64504 1.65292 1.66432 1.70353 1.72345 1.73474 1.76281 1.78710 1.81990 1.87059 1.90875 1.95763 1.98489 2.00759 2.01084 2.01637 2.03631 2.05569 2.07471 2.09102 2.12674 2.19275 2.24957 2.27020 2.27612 2.31183 2.32238 2.35838 2.37837 2.41197 2.45830 2.50626 2.56774 2.57762 2.60901 2.61260 2.62729 2.65570 2.70849 2.73478 2.74355 2.75290 2.78618 2.84192 2.84798 2.87146 3.08220 3.09041 3.10118 3.10317 3.10676 3.11446 3.13171 3.14039 3.15511 3.16298 3.18540 3.20887 3.22995 3.27707 3.28958 3.30244 3.30773 3.31911 3.32366 3.34174 3.52837 3.53205 3.67155 3.68021 3.68892 3.71742 3.73062 3.78715 3.80953 3.81040 3.83310 3.83919 3.85038 3.86729 3.86825 3.87624 3.89498 3.89851 3.90663 3.91419 3.92388 3.95195 3.97087 3.98035 4.10485 4.22519 4.24553 4.38408 4.64259 4.66531 4.96795 4.97898 4.99301 5.00497 5.02015 5.08077 5.16166 5.33652 5.36806 5.38841 5.39611 5.39786 5.42471 5.59271 5.62933 5.63765 5.65019 5.65259 5.70123 5.73634 5.78506 6.31202 6.34531 6.35832 6.38983 6.41733 6.45779 6.49284 6.58858 6.63954 14.55889 49.86730 49.87602 49.88744 49.89287 49.91757 49.94472 49.99980 66.83623 66.84118 66.86227 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 -0.733991 0.550299 0.510395 0.337586 -0.675627 0.342606 -0.860911 0.502044 0.311210 0.478715 -0.773349 0.457253 -0.654871 0.326996 0.325577 -0.719201 0.429522 0.319128 -0.712096 0.313489 0.384574 0.895537 -0.433185 -0.466096 -0.455604 -0.00000 9.50419225e-01 1.01999575e+00 9.11202866e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4157 2.5926 2.3160 4.2333 -57.5336 -75.2946 -60.5370 12.9131 -3.9027 -15.2368 6.9214 -10.8395 3.9181 12.9131 -3.9027 -15.2368 3.1620 -4.2166 -2.5695 9.1269 -23.5665 24.9665 11.4683 -1.4699 -7.5184 40.6218 -1285.0966 -1474.8013 -531.3160 158.1131 -35.5338 133.3946 -132.0973 38.4936 -81.7083 -489.3031 -230.8729 -239.5489 -6.0325 -80.8102 24.0323 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0712026 6.111E-9 1.011E-4 2.9620483,-1.0270439,-1.9350043,7.9885562,-0.5880473,-14.4196125 C01 [X(B1F3H14O7)] 1.0569593 0.9106739 0.9096641 0.000129967 -0.000067796 -0.000038202 0.000060715 0.000043541 0.000124246 -0.000147870 0.000024079 0.000097810 -0.000023618 0.000019053 0.000021337 -0.000173896 -0.000108921 -0.000208708 0.000138443 -0.000014179 0.000116675 -0.000068768 0.000194553 0.000001212 -0.000123912 0.000079806 -0.000056780 0.000065464 0.000071642 0.000044452 0.000196176 -0.000044566 0.000162746 0.000070400 0.000053766 -0.000116060 -0.000090928 -0.000001165 0.000038494 -0.000077394 0.000082174 -0.000110337 -0.000002926 -0.000030095 -0.000008061 0.000056072 -0.000058798 0.000071795 0.000110028 0.000070937 -0.000107213 0.000003875 -0.000127723 0.000068403 -0.000047489 -0.000002063 0.000005290 -0.000088395 0.000053886 -0.000149751 -0.000023543 -0.000010736 0.000044855 0.000069931 -0.000067585 0.000120328 0.000027978 -0.000408940 -0.000074654 0.000008723 -0.000039810 0.000000135 -0.000110289 0.000214944 -0.000056476 0.000041258 0.000073996 0.000008461 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:.8403,1.2594,1.2587;1.7705,1.1369,.842;.4499,2.1526,.9625;3.8276,.8603,.9161;3.0971,-1.3279,-1.2201;2.1933,-1.6493,-1.0474;-.8525,-.4148,.3518;.205,.5347,.8994;3.1088,-1.1199,-2.1632;-1.2613,-.9594,1.0636;3.159,.9677,.2274;3.1808,.1326,-.3033;-2.0022,-1.8609,2.3693;-1.5195,-2.6865,2.5068;-2.882,-2.1377,2.0812;-.3595,3.4171,.4978;-1.1512,2.9604,.1218;.0825,3.8375,-.2511;-2.4177,1.8113,-.2932;-2.554,1.7948,-1.2489;-1.9339,.9809,-.0937;-.5274,-1.1818,-.8317;-.074,-.2973,-1.8344;.5255,-2.1305,-.5643;-1.6421,-1.9138,-1.3056; Gaussian 16 GINC-FUENTE LAMSABHI Optimization 7H2O-BF3/ CONF149 water 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:.8403,1.2594,1.2587;1.7705,1.1369,.842;.4499,2.1526,.9625;3.8276,.8603,.9161;3.0971,-1.3279,-1.2201;2.1933,-1.6493,-1.0474;-.8525,-.4148,.3518;.205,.5347,.8994;3.1088,-1.1199,-2.1632;-1.2613,-.9594,1.0636;3.159,.9677,.2274;3.1808,.1326,-.3033;-2.0022,-1.8609,2.3693;-1.5195,-2.6865,2.5068;-2.882,-2.1377,2.0812;-.3595,3.4171,.4978;-1.1512,2.9604,.1218;.0825,3.8375,-.2511;-2.4177,1.8113,-.2932;-2.554,1.7948,-1.2489;-1.9339,.9809,-.0937;-.5274,-1.1818,-.8317;-.074,-.2973,-1.8344;.5255,-2.1305,-.5643;-1.6421,-1.9138,-1.3056; Optimization 7H2O-BF3/ CONF149 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 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/water/CONF149/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 7 7 7 10 11 13 13 16 16 17 19 19 22 22 22 2 3 8 11 16 11 6 9 12 8 10 22 13 12 14 15 17 18 19 20 21 23 24 25 1.0266 1.0188 1.0285 1.5278 1.5716 0.9659 0.9747 0.9658 1.7264 1.5231 0.9851 1.4472 1.7512 0.9897 0.9662 0.9663 0.9883 0.966 1.7598 0.9655 0.9816 1.4118 1.4423 1.4152 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 3 6 6 9 8 8 10 2 2 4 10 10 14 3 3 17 17 17 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 12 12 10 22 22 4 12 12 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 109.5021 109.5011 106.2322 104.7903 103.285 109.6185 111.8964 117.9308 113.0294 110.766 109.219 105.8596 109.5519 108.0784 104.6282 98.8167 110.1053 105.8247 110.2588 98.6084 104.8486 108.7195 111.1594 111.7753 108.0198 109.8262 107.2662 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 1 1 1 7 5 16 1 1 1 7 5 16 2 3 8 10 12 17 2 3 8 10 12 17 11 16 7 13 11 19 11 16 7 13 11 19 22 9 5 24 7 6 22 9 5 24 7 6 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 180.5263 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.3205 184.9847 182.3599 175.9801 170.279 179.818 169.5615 184.064 178.7861 180.5212 169.1641 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 8 8 22 22 8 8 8 10 10 10 3 3 18 18 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 7 7 7 7 16 16 16 16 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 19 19 19 19 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 20 21 20 21 122.4281 -13.4435 -120.1056 104.0228 120.8872 -122.8168 -122.9361 -6.6402 121.5469 11.8779 4.1222 -105.5468 -2.3704 116.5356 108.2801 -132.8139 -90.7303 155.322 45.879 -68.0686 -52.5782 66.1984 -173.9772 174.2639 -66.9595 52.8649 -112.5801 -4.4962 -0.7805 107.3034 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00018 0.00077 0.00093 0.00190 0.00251 0.00361 0.00516 0.00622 0.00646 0.00952 0.01046 0.01111 0.01166 0.01216 0.01239 0.01320 0.01368 0.01538 0.01592 0.01677 0.01689 0.01800 0.02049 0.02187 0.02326 0.02642 0.02780 0.02941 0.03030 0.03185 0.03627 0.04089 0.05241 0.05514 0.06076 0.06265 0.06443 0.07121 0.07722 0.08189 0.08395 0.08890 0.09876 0.11660 0.14518 0.15957 0.18414 0.19079 0.20012 0.25428 0.27341 0.35102 0.35330 0.35407 0.36792 0.38661 0.42380 0.44619 0.45098 0.45674 0.47628 0.52313 0.52439 0.52441 0.52498 0.52566 0.52611 1.07386 2.37604 Angle between quadratic step and forces= 82.99 degrees. 1 2 3 4 0.03977965 0.00126673 0.00000183 0.00000000 0.00121853 0.00005469 0.00005467 0.00005467 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 A39 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 1.94005 1.92534 1.94363 2.88707 2.96985 1.82526 1.84183 1.82504 3.26249 2.87823 1.86149 2.73487 3.30929 1.87031 1.82584 1.82612 1.86759 1.82541 3.32545 1.82447 1.85492 2.66799 2.72552 2.67439 1.91117 1.91116 1.85410 1.82893 1.80266 1.91320 1.95296 2.05828 1.97274 1.93323 1.90623 1.84760 1.91204 1.88632 1.82611 1.72468 1.92170 1.84699 1.92438 1.72104 1.82995 1.89751 1.94010 1.95085 1.88530 1.91683 1.87215 3.15078 3.16464 3.22859 3.18278 3.07143 2.97193 3.13842 2.95941 3.21252 3.12041 3.15069 2.95247 2.13677 -0.23463 -2.09624 1.81554 2.10988 -2.14356 -2.14564 -0.11589 2.12139 0.20731 0.07195 -1.84214 -0.04137 2.03393 1.88985 -2.31804 -1.58354 2.71088 0.80074 -1.18802 -0.91766 1.15538 -3.03647 3.04148 -1.16866 0.92267 -1.96489 -0.07847 -0.01362 1.87280 0.00001 -0.00002 0.00005 0.00002 -0.00007 0.00001 -0.00010 -0.00003 0.00007 0.00001 0.00002 0.00018 -0.00003 0.00005 0.00001 -0.00004 0.00004 -0.00003 0.00001 -0.00004 0.00011 -0.00002 -0.00024 -0.00007 0.00009 0.00011 -0.00020 0.00011 -0.00001 -0.00011 -0.00001 0.00008 -0.00009 -0.00002 0.00003 -0.00002 -0.00001 0.00010 -0.00005 -0.00024 0.00005 0.00011 0.00004 -0.00008 0.00007 0.00003 -0.00001 0.00000 -0.00006 -0.00003 0.00007 -0.00007 -0.00028 -0.00000 -0.00001 0.00016 -0.00003 -0.00005 -0.00015 0.00013 0.00020 0.00001 -0.00007 -0.00003 -0.00001 -0.00004 -0.00001 0.00006 0.00004 -0.00011 -0.00012 -0.00000 0.00003 0.00006 0.00009 -0.00009 -0.00008 0.00001 0.00001 -0.00005 -0.00002 0.00002 0.00005 -0.00001 -0.00007 0.00001 0.00002 -0.00004 0.00004 0.00004 0.00007 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00029 0.00031 0.00045 0.00143 -0.00118 0.00000 -0.00022 0.00018 0.00757 -0.00051 0.00022 0.00112 -0.00171 -0.00030 0.00007 -0.00003 0.00025 -0.00005 -0.00152 -0.00011 0.00051 0.00031 -0.00126 -0.00065 -0.00034 0.00066 -0.00133 -0.00352 -0.01536 -0.01856 -0.00473 0.00249 -0.00252 -0.00094 -0.00023 0.00089 -0.00221 0.00364 -0.00063 -0.00201 0.00035 -0.00024 0.00112 -0.00268 0.00030 0.00022 -0.00045 -0.00028 -0.00080 -0.00003 0.00132 -0.00151 -0.00789 -0.00027 -0.00069 0.00084 0.00474 -0.00251 0.00186 -0.00203 0.01573 0.00823 0.00348 0.00702 0.01473 0.00756 0.01526 0.03004 0.03095 0.02758 0.02849 0.00080 0.00285 0.00288 0.00493 -0.08591 -0.08445 -0.10498 -0.10352 -0.00219 -0.00012 -0.00202 0.00005 -0.01927 -0.02038 -0.01920 -0.01171 -0.01283 -0.01165 -0.00131 -0.00153 -0.00092 -0.00115 -0.00029 0.00031 0.00045 0.00143 -0.00118 0.00000 -0.00022 0.00018 0.00757 -0.00051 0.00022 0.00112 -0.00171 -0.00029 0.00007 -0.00003 0.00025 -0.00005 -0.00152 -0.00011 0.00051 0.00031 -0.00126 -0.00065 -0.00034 0.00065 -0.00133 -0.00388 -0.01550 -0.01867 -0.00474 0.00250 -0.00251 -0.00094 -0.00023 0.00090 -0.00221 0.00364 -0.00063 -0.00202 0.00035 -0.00025 0.00112 -0.00268 0.00031 0.00022 -0.00045 -0.00028 -0.00080 -0.00003 0.00132 -0.00151 -0.00789 -0.00027 -0.00068 0.00079 0.00474 -0.00251 0.00185 -0.00202 0.01574 0.00826 0.00348 0.00702 0.01473 0.00755 0.01527 0.03004 0.03094 0.02758 0.02848 0.00081 0.00285 0.00288 0.00492 -0.08607 -0.08461 -0.10481 -0.10335 -0.00218 -0.00011 -0.00203 0.00004 -0.01926 -0.02038 -0.01919 -0.01172 -0.01284 -0.01166 -0.00131 -0.00153 -0.00092 -0.00115 1.93976 1.92565 1.94408 2.88849 2.96867 1.82526 1.84161 1.82521 3.27006 2.87772 1.86171 2.73599 3.30758 1.87002 1.82591 1.82608 1.86785 1.82536 3.32393 1.82436 1.85543 2.66830 2.72426 2.67374 1.91083 1.91181 1.85277 1.82505 1.78717 1.89453 1.94822 2.06078 1.97022 1.93229 1.90600 1.84850 1.90983 1.88996 1.82548 1.72266 1.92205 1.84674 1.92550 1.71836 1.83026 1.89774 1.93965 1.95057 1.88450 1.91680 1.87347 3.14927 3.15675 3.22833 3.18210 3.07222 2.97667 3.13590 2.96126 3.21050 3.13614 3.15894 2.95595 2.14379 -0.21990 -2.08869 1.83081 2.13992 -2.11261 -2.11806 -0.08741 2.12220 0.21016 0.07483 -1.83722 -0.12745 1.94932 1.78503 -2.42139 -1.58572 2.71077 0.79871 -1.18798 -0.93692 1.13501 -3.05567 3.02976 -1.18150 0.91101 -1.96620 -0.08001 -0.01455 1.87165 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000283 0.000083 0.183001 0.039517 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.008498e-05 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 786.3893072533 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) -0.0238377088 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.026632 0.000000 1.018845 1.670449 0.000000 3.033226 2.076875 3.616780 0.000000 4.234571 3.476679 4.887301 3.144124 0.000000 3.950828 3.392849 4.640470 3.581127 0.974654 0.000000 2.547756 3.086840 2.942968 4.883426 4.347872 3.571932 0.000000 1.028526 1.678340 1.637607 3.637210 4.040498 3.537378 1.523094 0.000000 4.745081 3.989344 5.248697 3.730942 0.965768 1.537285 4.744863 4.533050 0.000000 3.062288 3.692627 3.552868 5.406464 4.934264 4.106922 0.985058 2.099808 5.434642 0.000000 2.554372 1.527769 3.046893 0.965887 2.714585 3.066973 4.244862 3.060212 3.174166 4.894045 0.000000 3.031054 2.075842 3.625004 1.560444 1.726434 2.168840 4.122649 3.234701 2.243416 4.774195 0.989725 0.000000 4.364588 5.055021 4.909219 6.595715 6.258708 5.414928 2.735616 3.573706 6.871308 1.751200 6.263129 6.162832 0.000000 4.764118 5.311754 5.448021 6.610755 6.086825 5.243446 3.201544 3.991739 6.759025 2.265552 6.359056 6.159319 0.966195 0.000000 5.106137 5.822821 5.546188 7.440760 6.877849 5.982145 3.174621 4.250673 7.412181 2.247396 7.040891 6.899134 0.966340 1.529358 0.000000 2.583426 3.139235 1.571577 4.923780 6.116722 5.879871 3.866263 2.964509 6.300306 4.504073 4.295592 4.895230 5.835951 6.529615 6.302857 0.000000 2.855171 3.518589 1.980577 5.461648 6.183740 5.813993 3.396232 2.885870 6.325942 4.032831 4.749691 5.190708 5.387086 6.141000 5.729370 0.988288 0.000000 3.082271 3.367127 2.108700 4.924572 6.058685 5.932472 4.395447 3.499627 6.114688 5.152104 4.234267 4.829916 6.609447 7.261939 7.066212 0.965966 1.558993 0.000000 3.650731 4.391504 3.149049 6.432031 6.413076 5.814365 2.796755 3.151374 6.529258 3.294719 5.664132 5.844807 4.554938 5.373834 4.631239 2.727727 1.759754 3.218430 0.000000 4.253941 4.848363 3.747228 6.803356 6.456594 5.868564 3.215552 3.716920 6.434200 3.821543 5.958348 6.045269 5.173043 5.937852 5.163475 3.240179 2.281545 3.481297 0.965467 0.000000 3.098790 3.823944 2.858441 5.850528 5.648910 4.986122 1.820987 2.400068 5.841598 2.357236 5.102963 5.188761 3.761329 4.514982 3.918579 2.960296 2.139471 3.500058 0.981581 1.543162 0.000000 3.492771 3.668513 3.910557 5.117708 3.648182 2.769013 1.447231 2.545441 3.872773 2.044559 4.396732 3.969550 3.589284 3.793999 3.865620 4.790133 4.296064 5.089400 3.580810 3.625114 2.683307 0.000000 3.581385 3.552789 3.754911 4.911993 3.390439 2.754600 2.323634 2.871186 3.303713 3.201016 4.037719 3.622491 4.882056 5.161820 5.157920 4.395191 3.949716 4.430327 3.509285 3.297075 2.850118 1.411838 0.000000 3.861832 3.768808 4.547775 4.694775 2.772688 1.801894 2.383601 3.057493 3.201793 2.685904 4.142620 3.498660 3.881725 3.731312 4.313872 5.717287 5.403687 5.992624 4.926909 5.035919 3.993877 1.442283 2.309391 0.000000 4.775594 5.056132 5.104500 6.522935 4.776019 3.853167 2.370009 3.777354 4.892474 2.582400 5.805417 5.334043 3.692895 3.891871 3.613541 5.771932 5.102559 6.096134 3.937387 3.819486 3.151673 1.415226 2.313335 2.301027 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:.6838,1.5454,1.1822;1.6591,1.2795,1.0031;.4523,2.3754,.6387;3.6236,.9013,1.5612;3.0958,-1.6486,-.2009;2.1474,-1.8696,-.1613;-.9666,-.1795,.2922;.0581,.8,.8493;3.3103,-1.6504,-1.1425;-1.5589,-.5315,.9962;3.1148,.8976,.7401;3.152,-.0322,.4032;-2.6266,-1.0828,2.2701;-2.2674,-1.8869,2.6676;-3.4583,-1.3615,1.8647;-.1173,3.5562,-.2281;-.8646,3.0779,-.6632;.5018,3.7772,-.9359;-2.1395,1.9453,-1.0975;-2.0902,1.7308,-2.0376;-1.7916,1.1499,-.6395;-.5007,-1.2025,-.6194;.2263,-.5849,-1.6602;.377,-2.133,.0468;-1.5729,-1.9506,-1.1612; 0.5966849 0.5748135 0.4059903 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= 1.36D-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 -860.071202589819 -860.071202590 1 8.572614457541e+02 -3.613360117292e+03 1.109649481594e+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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 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= 3.49D+01 8.76D-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= 1.68D+00 1.22D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 3.35D-02 2.17D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 9.43D-05 9.07D-04. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 1.65D-07 4.42D-05. 52 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 2.46D-10 1.58D-06. 4 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 2.25D-13 4.30D-08. 3 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 2.98D-16 2.62D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 434 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 96.017 1.481 94.029 0.939 -1.188 88.698 89.850 1.885 87.532 1.080 -1.546 85.066 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3759.100S Tue Apr 25 06:05:22 2023 -24.64098 -24.63632 -24.63475 -19.17269 -19.14086 -19.13568 -19.13492 -19.13247 -19.12693 -19.11862 -6.85003 -1.19168 -1.14854 -1.14672 -1.07700 -1.03007 -1.02863 -1.02451 -1.01352 -1.01272 -0.99906 -0.57927 -0.57203 -0.56884 -0.54445 -0.54240 -0.54145 -0.54135 -0.53158 -0.52090 -0.49560 -0.49004 -0.44574 -0.43142 -0.42268 -0.41670 -0.41295 -0.40516 -0.40231 -0.40026 -0.38890 -0.38229 -0.37944 -0.36525 -0.35977 -0.34178 -0.33495 -0.33362 -0.33070 -0.32464 -0.32287 -0.00636 0.01501 0.02110 0.02933 0.06460 0.06664 0.08079 0.09245 0.09832 0.11209 0.12386 0.12570 0.12934 0.13766 0.14534 0.15353 0.15632 0.15743 0.16080 0.17184 0.17574 0.18038 0.18996 0.19475 0.19929 0.20266 0.21610 0.21838 0.22954 0.23257 0.23774 0.24823 0.25029 0.25615 0.25986 0.27003 0.27259 0.27537 0.28117 0.28856 0.29143 0.29720 0.30316 0.30511 0.31444 0.31700 0.32654 0.33079 0.34844 0.35056 0.35604 0.36545 0.37470 0.37908 0.39074 0.41845 0.43110 0.45113 0.47246 0.48777 0.49587 0.50158 0.50847 0.51766 0.52655 0.53638 0.53961 0.54601 0.55907 0.57654 0.58805 0.60417 0.61873 0.62568 0.64466 0.66125 0.68405 0.68740 0.72706 0.77808 0.92474 0.93765 0.94282 0.95993 0.97234 0.97574 0.98146 0.98754 0.99901 1.00348 1.00444 1.01942 1.02670 1.04345 1.06016 1.07205 1.08602 1.09987 1.12167 1.12385 1.13613 1.16113 1.17913 1.20589 1.22784 1.23641 1.25934 1.27285 1.30096 1.30468 1.31526 1.32742 1.33735 1.34224 1.35297 1.36136 1.36374 1.37433 1.38663 1.39735 1.40328 1.41485 1.42753 1.44275 1.45162 1.45925 1.47445 1.48092 1.49563 1.50177 1.51905 1.53664 1.54894 1.56699 1.59343 1.60767 1.61954 1.62377 1.64504 1.65292 1.66432 1.70353 1.72345 1.73474 1.76281 1.78710 1.81990 1.87059 1.90875 1.95763 1.98489 2.00759 2.01084 2.01637 2.03631 2.05569 2.07471 2.09102 2.12674 2.19275 2.24957 2.27020 2.27612 2.31183 2.32238 2.35838 2.37837 2.41197 2.45830 2.50626 2.56774 2.57762 2.60901 2.61260 2.62729 2.65570 2.70849 2.73478 2.74355 2.75290 2.78618 2.84192 2.84798 2.87146 3.08220 3.09041 3.10118 3.10317 3.10676 3.11446 3.13171 3.14039 3.15511 3.16298 3.18540 3.20887 3.22995 3.27707 3.28958 3.30244 3.30773 3.31911 3.32366 3.34174 3.52837 3.53205 3.67155 3.68021 3.68892 3.71742 3.73062 3.78715 3.80953 3.81040 3.83310 3.83919 3.85038 3.86729 3.86825 3.87624 3.89498 3.89851 3.90663 3.91419 3.92388 3.95195 3.97087 3.98035 4.10485 4.22519 4.24553 4.38408 4.64259 4.66531 4.96795 4.97898 4.99301 5.00497 5.02015 5.08077 5.16166 5.33652 5.36806 5.38841 5.39611 5.39786 5.42471 5.59271 5.62933 5.63765 5.65019 5.65259 5.70123 5.73634 5.78506 6.31202 6.34531 6.35832 6.38983 6.41733 6.45779 6.49284 6.58858 6.63954 14.55889 49.86730 49.87602 49.88744 49.89287 49.91757 49.94472 49.99980 66.83623 66.84118 66.86227 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 -0.733991 0.550299 0.510395 0.337586 -0.675627 0.342606 -0.860911 0.502044 0.311210 0.478715 -0.773349 0.457253 -0.654871 0.326996 0.325577 -0.719201 0.429522 0.319128 -0.712096 0.313489 0.384574 0.895537 -0.433185 -0.466096 -0.455604 -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 0.828747 -0.021811 -0.382195 0.021489 -0.002298 0.029449 -0.014033 0.895537 -0.433185 -0.466096 -0.455604 -0.00000 9.50419275e-01 1.01999552e+00 9.11202802e-01 9.60166518e+01 1.48115956e+00 9.40293145e+01 9.38821798e-01 -1.18761776e+00 8.86980451e+01 -14.1647 -12.6060 -0.0010 -0.0003 0.0004 8.3937 17.9845 26.9140 37.8248 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.9214 26.1635 37.5087 40.0619 44.5239 56.4457 59.5008 74.4401 90.6398 113.7191 139.3928 157.3401 175.3312 187.2892 218.7052 227.8145 235.1494 247.3844 262.7923 276.9632 288.7076 305.0731 309.9294 318.7059 358.2100 365.0063 381.7770 390.0078 423.3290 500.5642 508.2066 516.3839 520.3960 532.0499 576.8976 617.9759 743.1563 772.3320 810.3188 834.7801 896.4886 907.5420 943.2022 960.1852 1007.0238 1038.5541 1240.4303 1324.8312 1592.6459 1601.2002 1620.0552 1622.3975 1625.0837 1705.9470 1748.1968 2524.4684 2611.5588 2816.2826 3301.5287 3332.9823 3373.1078 3483.2434 3632.1727 3777.9894 3819.2624 3819.6408 3825.4347 3826.7567 3855.4159 5.9627 5.2021 7.6342 5.3368 6.6428 7.3743 6.1313 5.6061 6.7236 6.1218 1.0376 5.9522 6.4457 7.1134 4.3724 3.3231 1.4458 5.6511 1.0883 5.6306 1.2223 1.3170 2.7903 1.1840 3.2344 1.2682 1.7226 2.4996 1.1469 8.8825 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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:.8403,1.2594,1.2587;1.7705,1.1369,.842;.4499,2.1526,.9625;3.8276,.8603,.9161;3.0971,-1.3279,-1.2201;2.1933,-1.6493,-1.0474;-.8525,-.4148,.3518;.205,.5347,.8994;3.1088,-1.1199,-2.1632;-1.2613,-.9594,1.0636;3.159,.9677,.2274;3.1808,.1326,-.3033;-2.0022,-1.8609,2.3693;-1.5195,-2.6865,2.5068;-2.882,-2.1377,2.0812;-.3595,3.4171,.4978;-1.1512,2.9604,.1218;.0825,3.8375,-.2511;-2.4177,1.8113,-.2932;-2.554,1.7948,-1.2489;-1.9339,.9809,-.0937;-.5274,-1.1818,-.8317;-.074,-.2973,-1.8344;.5255,-2.1305,-.5643;-1.6421,-1.9138,-1.3056; 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 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 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:.8403,1.2594,1.2587;1.7705,1.1369,.842;.4499,2.1526,.9625;3.8276,.8603,.9161;3.0971,-1.3279,-1.2201;2.1933,-1.6493,-1.0474;-.8525,-.4148,.3518;.205,.5347,.8994;3.1088,-1.1199,-2.1632;-1.2613,-.9594,1.0636;3.159,.9677,.2274;3.1808,.1326,-.3033;-2.0022,-1.8609,2.3693;-1.5195,-2.6865,2.5068;-2.882,-2.1377,2.0812;-.3595,3.4171,.4978;-1.1512,2.9604,.1218;.0825,3.8375,-.2511;-2.4177,1.8113,-.2932;-2.554,1.7948,-1.2489;-1.9339,.9809,-.0937;-.5274,-1.1818,-.8317;-.074,-.2973,-1.8344;.5255,-2.1305,-.5643;-1.6421,-1.9138,-1.3056; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 7H2O-BF3/ CONF149 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 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 51 786.3893072533 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) -0.0238377088 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.026632 0.000000 1.018845 1.670449 0.000000 3.033226 2.076875 3.616780 0.000000 4.234571 3.476679 4.887301 3.144124 0.000000 3.950828 3.392849 4.640470 3.581127 0.974654 0.000000 2.547756 3.086840 2.942968 4.883426 4.347872 3.571932 0.000000 1.028526 1.678340 1.637607 3.637210 4.040498 3.537378 1.523094 0.000000 4.745081 3.989344 5.248697 3.730942 0.965768 1.537285 4.744863 4.533050 0.000000 3.062288 3.692627 3.552868 5.406464 4.934264 4.106922 0.985058 2.099808 5.434642 0.000000 2.554372 1.527769 3.046893 0.965887 2.714585 3.066973 4.244862 3.060212 3.174166 4.894045 0.000000 3.031054 2.075842 3.625004 1.560444 1.726434 2.168840 4.122649 3.234701 2.243416 4.774195 0.989725 0.000000 4.364588 5.055021 4.909219 6.595715 6.258708 5.414928 2.735616 3.573706 6.871308 1.751200 6.263129 6.162832 0.000000 4.764118 5.311754 5.448021 6.610755 6.086825 5.243446 3.201544 3.991739 6.759025 2.265552 6.359056 6.159319 0.966195 0.000000 5.106137 5.822821 5.546188 7.440760 6.877849 5.982145 3.174621 4.250673 7.412181 2.247396 7.040891 6.899134 0.966340 1.529358 0.000000 2.583426 3.139235 1.571577 4.923780 6.116722 5.879871 3.866263 2.964509 6.300306 4.504073 4.295592 4.895230 5.835951 6.529615 6.302857 0.000000 2.855171 3.518589 1.980577 5.461648 6.183740 5.813993 3.396232 2.885870 6.325942 4.032831 4.749691 5.190708 5.387086 6.141000 5.729370 0.988288 0.000000 3.082271 3.367127 2.108700 4.924572 6.058685 5.932472 4.395447 3.499627 6.114688 5.152104 4.234267 4.829916 6.609447 7.261939 7.066212 0.965966 1.558993 0.000000 3.650731 4.391504 3.149049 6.432031 6.413076 5.814365 2.796755 3.151374 6.529258 3.294719 5.664132 5.844807 4.554938 5.373834 4.631239 2.727727 1.759754 3.218430 0.000000 4.253941 4.848363 3.747228 6.803356 6.456594 5.868564 3.215552 3.716920 6.434200 3.821543 5.958348 6.045269 5.173043 5.937852 5.163475 3.240179 2.281545 3.481297 0.965467 0.000000 3.098790 3.823944 2.858441 5.850528 5.648910 4.986122 1.820987 2.400068 5.841598 2.357236 5.102963 5.188761 3.761329 4.514982 3.918579 2.960296 2.139471 3.500058 0.981581 1.543162 0.000000 3.492771 3.668513 3.910557 5.117708 3.648182 2.769013 1.447231 2.545441 3.872773 2.044559 4.396732 3.969550 3.589284 3.793999 3.865620 4.790133 4.296064 5.089400 3.580810 3.625114 2.683307 0.000000 3.581385 3.552789 3.754911 4.911993 3.390439 2.754600 2.323634 2.871186 3.303713 3.201016 4.037719 3.622491 4.882056 5.161820 5.157920 4.395191 3.949716 4.430327 3.509285 3.297075 2.850118 1.411838 0.000000 3.861832 3.768808 4.547775 4.694775 2.772688 1.801894 2.383601 3.057493 3.201793 2.685904 4.142620 3.498660 3.881725 3.731312 4.313872 5.717287 5.403687 5.992624 4.926909 5.035919 3.993877 1.442283 2.309391 0.000000 4.775594 5.056132 5.104500 6.522935 4.776019 3.853167 2.370009 3.777354 4.892474 2.582400 5.805417 5.334043 3.692895 3.891871 3.613541 5.771932 5.102559 6.096134 3.937387 3.819486 3.151673 1.415226 2.313335 2.301027 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:.6838,1.5454,1.1822;1.6591,1.2795,1.0031;.4523,2.3754,.6387;3.6236,.9013,1.5612;3.0958,-1.6486,-.2009;2.1474,-1.8696,-.1613;-.9666,-.1795,.2922;.0581,.8,.8493;3.3103,-1.6504,-1.1425;-1.5589,-.5315,.9962;3.1148,.8976,.7401;3.152,-.0322,.4032;-2.6266,-1.0828,2.2701;-2.2674,-1.8869,2.6676;-3.4583,-1.3615,1.8647;-.1173,3.5562,-.2281;-.8646,3.0779,-.6632;.5018,3.7772,-.9359;-2.1395,1.9453,-1.0975;-2.0902,1.7308,-2.0376;-1.7916,1.1499,-.6395;-.5007,-1.2025,-.6194;.2263,-.5849,-1.6602;.377,-2.133,.0468;-1.5729,-1.9506,-1.1612; 0.5966849 0.5748135 0.4059903 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= 1.36D-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 -860.071202589813 -860.071202590 1 8.572614446461e+02 -3.613360116080e+03 1.109649481490e+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. PT64.400S Tue Apr 25 06:05:31 2023 -24.64098 -24.63632 -24.63475 -19.17269 -19.14086 -19.13568 -19.13492 -19.13247 -19.12693 -19.11862 -6.85003 -1.19168 -1.14854 -1.14672 -1.07700 -1.03007 -1.02863 -1.02451 -1.01352 -1.01272 -0.99906 -0.57927 -0.57203 -0.56884 -0.54445 -0.54240 -0.54145 -0.54135 -0.53158 -0.52090 -0.49560 -0.49004 -0.44574 -0.43142 -0.42268 -0.41670 -0.41295 -0.40516 -0.40231 -0.40026 -0.38890 -0.38229 -0.37944 -0.36525 -0.35977 -0.34178 -0.33495 -0.33362 -0.33070 -0.32464 -0.32287 -0.00636 0.01501 0.02110 0.02933 0.06460 0.06664 0.08079 0.09245 0.09832 0.11209 0.12386 0.12570 0.12934 0.13766 0.14534 0.15353 0.15632 0.15743 0.16080 0.17184 0.17574 0.18038 0.18996 0.19475 0.19929 0.20266 0.21610 0.21838 0.22954 0.23257 0.23774 0.24823 0.25029 0.25615 0.25986 0.27003 0.27259 0.27537 0.28117 0.28856 0.29143 0.29720 0.30316 0.30511 0.31444 0.31700 0.32654 0.33079 0.34844 0.35056 0.35604 0.36545 0.37470 0.37908 0.39074 0.41845 0.43110 0.45113 0.47246 0.48777 0.49587 0.50158 0.50847 0.51766 0.52655 0.53638 0.53961 0.54601 0.55907 0.57654 0.58805 0.60417 0.61873 0.62568 0.64466 0.66125 0.68405 0.68740 0.72706 0.77808 0.92474 0.93765 0.94282 0.95993 0.97234 0.97574 0.98146 0.98754 0.99901 1.00348 1.00444 1.01942 1.02670 1.04345 1.06016 1.07205 1.08602 1.09987 1.12167 1.12385 1.13613 1.16113 1.17913 1.20589 1.22784 1.23641 1.25934 1.27285 1.30096 1.30468 1.31526 1.32742 1.33735 1.34224 1.35297 1.36136 1.36374 1.37433 1.38663 1.39735 1.40328 1.41485 1.42753 1.44275 1.45162 1.45925 1.47445 1.48092 1.49563 1.50177 1.51905 1.53664 1.54894 1.56699 1.59343 1.60767 1.61954 1.62377 1.64504 1.65292 1.66432 1.70353 1.72345 1.73474 1.76281 1.78710 1.81990 1.87059 1.90875 1.95763 1.98489 2.00759 2.01084 2.01637 2.03631 2.05569 2.07471 2.09102 2.12674 2.19275 2.24957 2.27020 2.27612 2.31183 2.32238 2.35838 2.37837 2.41197 2.45830 2.50626 2.56774 2.57762 2.60901 2.61260 2.62729 2.65570 2.70849 2.73478 2.74355 2.75290 2.78618 2.84192 2.84798 2.87146 3.08220 3.09041 3.10118 3.10317 3.10676 3.11446 3.13171 3.14039 3.15511 3.16298 3.18540 3.20887 3.22995 3.27707 3.28958 3.30244 3.30773 3.31911 3.32366 3.34174 3.52837 3.53205 3.67155 3.68021 3.68892 3.71742 3.73062 3.78715 3.80953 3.81040 3.83310 3.83919 3.85038 3.86729 3.86825 3.87624 3.89498 3.89851 3.90663 3.91419 3.92388 3.95195 3.97087 3.98035 4.10485 4.22519 4.24553 4.38408 4.64259 4.66531 4.96795 4.97898 4.99301 5.00497 5.02015 5.08077 5.16166 5.33652 5.36806 5.38841 5.39611 5.39786 5.42471 5.59271 5.62933 5.63765 5.65019 5.65259 5.70123 5.73634 5.78506 6.31202 6.34531 6.35832 6.38983 6.41733 6.45779 6.49284 6.58858 6.63954 14.55889 49.86730 49.87602 49.88744 49.89287 49.91757 49.94472 49.99980 66.83623 66.84118 66.86227 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 -0.733991 0.550299 0.510395 0.337586 -0.675627 0.342606 -0.860911 0.502044 0.311210 0.478715 -0.773349 0.457253 -0.654871 0.326996 0.325577 -0.719201 0.429522 0.319128 -0.712096 0.313489 0.384574 0.895537 -0.433185 -0.466096 -0.455604 -0.00000 2.4157 2.5926 2.3160 4.2333 -57.5336 -75.2946 -60.5370 12.9131 -3.9027 -15.2368 6.9214 -10.8395 3.9181 12.9131 -3.9027 -15.2368 3.1620 -4.2166 -2.5695 9.1269 -23.5665 24.9665 11.4683 -1.4699 -7.5184 40.6218 -1285.0967 -1474.8013 -531.3160 158.1130 -35.5338 133.3946 -132.0973 38.4936 -81.7083 -489.3031 -230.8729 -239.5489 -6.0325 -80.8102 24.0323 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 25-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF149water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0712026 RMSD=1.150e-09 Dipole=1.0569593,0.9106739,0.9096642 Quadrupole=2.9620485,-1.0270446,-1.9350039,7.9885559,-0.5880475,-14.4196127 PG=C01 [X(B1F3H14O7)] 0 0.8403001629 1.2593760019 1.2586752384 0 1.7705446392 1.1368945568 0.8420027165 0 0.4498754892 2.152626224 0.96250356 0 3.8275890971 0.8603421292 0.9161336985 0 3.0971199632 -1.3278815747 -1.2201259474 0 2.1933437076 -1.6492911266 -1.0473975723 0 -0.8525015468 -0.4148374396 0.3517622703 0 0.2050287764 0.5346571758 0.8993988027 0 3.1087923975 -1.1198711935 -2.1631542269 0 -1.2612946678 -0.9593741315 1.0635961712 0 3.1589698219 0.9677260702 0.2274000023 0 3.1807888555 0.1326021146 -0.3033044263 0 -2.0021918742 -1.8609244768 2.3693454804 0 -1.5195010513 -2.6865376665 2.5068434514 0 -2.8820480037 -2.1377216822 2.0811634469 0 -0.3595009475 3.4170810419 0.4978352691 0 -1.1512074223 2.9604115358 0.1218485604 0 0.082521947 3.8374783087 -0.2511449089 0 -2.417737198 1.8113429544 -0.2932156804 0 -2.5540401791 1.7948048225 -1.2488700053 0 -1.9338615187 0.9809381073 -0.0937305705 0 -0.5273809918 -1.1817817941 -0.8316948697 0 -0.0739516214 -0.2973258527 -1.8344046866 0 0.525474277 -2.1305450163 -0.5642531282 0 -1.6420563549 -1.913771972 -1.3055668837 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 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 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:.8403,1.2594,1.2587;1.7705,1.1369,.842;.4499,2.1526,.9625;3.8276,.8603,.9161;3.0971,-1.3279,-1.2201;2.1933,-1.6493,-1.0474;-.8525,-.4148,.3518;.205,.5347,.8994;3.1088,-1.1199,-2.1632;-1.2613,-.9594,1.0636;3.159,.9677,.2274;3.1808,.1326,-.3033;-2.0022,-1.8609,2.3693;-1.5195,-2.6865,2.5068;-2.882,-2.1377,2.0812;-.3595,3.4171,.4978;-1.1512,2.9604,.1218;.0825,3.8375,-.2511;-2.4177,1.8113,-.2932;-2.554,1.7948,-1.2489;-1.9339,.9809,-.0937;-.5274,-1.1818,-.8317;-.074,-.2973,-1.8344;.5255,-2.1305,-.5643;-1.6421,-1.9138,-1.3056; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 7H2O-BF3/ CONF149 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 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 51 786.3893072533 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) -0.0238377088 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.026632 0.000000 1.018845 1.670449 0.000000 3.033226 2.076875 3.616780 0.000000 4.234571 3.476679 4.887301 3.144124 0.000000 3.950828 3.392849 4.640470 3.581127 0.974654 0.000000 2.547756 3.086840 2.942968 4.883426 4.347872 3.571932 0.000000 1.028526 1.678340 1.637607 3.637210 4.040498 3.537378 1.523094 0.000000 4.745081 3.989344 5.248697 3.730942 0.965768 1.537285 4.744863 4.533050 0.000000 3.062288 3.692627 3.552868 5.406464 4.934264 4.106922 0.985058 2.099808 5.434642 0.000000 2.554372 1.527769 3.046893 0.965887 2.714585 3.066973 4.244862 3.060212 3.174166 4.894045 0.000000 3.031054 2.075842 3.625004 1.560444 1.726434 2.168840 4.122649 3.234701 2.243416 4.774195 0.989725 0.000000 4.364588 5.055021 4.909219 6.595715 6.258708 5.414928 2.735616 3.573706 6.871308 1.751200 6.263129 6.162832 0.000000 4.764118 5.311754 5.448021 6.610755 6.086825 5.243446 3.201544 3.991739 6.759025 2.265552 6.359056 6.159319 0.966195 0.000000 5.106137 5.822821 5.546188 7.440760 6.877849 5.982145 3.174621 4.250673 7.412181 2.247396 7.040891 6.899134 0.966340 1.529358 0.000000 2.583426 3.139235 1.571577 4.923780 6.116722 5.879871 3.866263 2.964509 6.300306 4.504073 4.295592 4.895230 5.835951 6.529615 6.302857 0.000000 2.855171 3.518589 1.980577 5.461648 6.183740 5.813993 3.396232 2.885870 6.325942 4.032831 4.749691 5.190708 5.387086 6.141000 5.729370 0.988288 0.000000 3.082271 3.367127 2.108700 4.924572 6.058685 5.932472 4.395447 3.499627 6.114688 5.152104 4.234267 4.829916 6.609447 7.261939 7.066212 0.965966 1.558993 0.000000 3.650731 4.391504 3.149049 6.432031 6.413076 5.814365 2.796755 3.151374 6.529258 3.294719 5.664132 5.844807 4.554938 5.373834 4.631239 2.727727 1.759754 3.218430 0.000000 4.253941 4.848363 3.747228 6.803356 6.456594 5.868564 3.215552 3.716920 6.434200 3.821543 5.958348 6.045269 5.173043 5.937852 5.163475 3.240179 2.281545 3.481297 0.965467 0.000000 3.098790 3.823944 2.858441 5.850528 5.648910 4.986122 1.820987 2.400068 5.841598 2.357236 5.102963 5.188761 3.761329 4.514982 3.918579 2.960296 2.139471 3.500058 0.981581 1.543162 0.000000 3.492771 3.668513 3.910557 5.117708 3.648182 2.769013 1.447231 2.545441 3.872773 2.044559 4.396732 3.969550 3.589284 3.793999 3.865620 4.790133 4.296064 5.089400 3.580810 3.625114 2.683307 0.000000 3.581385 3.552789 3.754911 4.911993 3.390439 2.754600 2.323634 2.871186 3.303713 3.201016 4.037719 3.622491 4.882056 5.161820 5.157920 4.395191 3.949716 4.430327 3.509285 3.297075 2.850118 1.411838 0.000000 3.861832 3.768808 4.547775 4.694775 2.772688 1.801894 2.383601 3.057493 3.201793 2.685904 4.142620 3.498660 3.881725 3.731312 4.313872 5.717287 5.403687 5.992624 4.926909 5.035919 3.993877 1.442283 2.309391 0.000000 4.775594 5.056132 5.104500 6.522935 4.776019 3.853167 2.370009 3.777354 4.892474 2.582400 5.805417 5.334043 3.692895 3.891871 3.613541 5.771932 5.102559 6.096134 3.937387 3.819486 3.151673 1.415226 2.313335 2.301027 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:.6838,1.5454,1.1822;1.6591,1.2795,1.0031;.4523,2.3754,.6387;3.6236,.9013,1.5612;3.0958,-1.6486,-.2009;2.1474,-1.8696,-.1613;-.9666,-.1795,.2922;.0581,.8,.8493;3.3103,-1.6504,-1.1425;-1.5589,-.5315,.9962;3.1148,.8976,.7401;3.152,-.0322,.4032;-2.6266,-1.0828,2.2701;-2.2674,-1.8869,2.6676;-3.4583,-1.3615,1.8647;-.1173,3.5562,-.2281;-.8646,3.0779,-.6632;.5018,3.7772,-.9359;-2.1395,1.9453,-1.0975;-2.0902,1.7308,-2.0376;-1.7916,1.1499,-.6395;-.5007,-1.2025,-.6194;.2263,-.5849,-1.6602;.377,-2.133,.0468;-1.5729,-1.9506,-1.1612; 0.5966849 0.5748135 0.4059903 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= 1.36D-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 -860.071202589813 -860.071202590 1 8.572614446461e+02 -3.613360116080e+03 1.109649481490e+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 7.7577 159.82 0.0082 0.000 51 52 0.69250 -859.786111297 2 Singlet-A 7.8265 158.41 0.0458 0.000 50 52 0.65769 50 54 0.19647 3 Singlet-A 7.9574 155.81 0.0858 0.000 47 52 -0.11490 48 52 0.57993 48 53 -0.26139 49 52 0.20526 4 Singlet-A 8.0032 154.92 0.0681 0.000 48 52 -0.18292 49 52 0.58530 49 53 0.26946 49 54 -0.17386 5 Singlet-A 8.1715 151.73 0.0666 0.000 46 54 0.10901 47 52 0.62566 47 53 0.14576 48 52 0.15676 6 Singlet-A 8.3403 148.66 0.0330 0.000 46 52 0.62119 46 53 0.15018 46 55 0.10216 47 54 0.15560 7 Singlet-A 8.4745 146.30 0.0014 0.000 46 52 -0.10258 50 53 0.20673 51 53 0.64484 51 54 0.12298 8 Singlet-A 8.6031 144.12 0.0152 0.000 50 52 0.17862 50 53 -0.33964 50 54 -0.35701 51 52 -0.10185 51 54 0.43681 9 Singlet-A 8.6494 143.34 0.0078 0.000 45 52 0.10319 49 53 -0.12138 50 53 0.10674 50 54 0.41755 51 53 -0.15329 51 54 0.46771 10 Singlet-A 8.6680 143.04 0.0584 0.000 45 52 -0.31622 47 53 -0.14248 48 52 0.16389 48 53 0.34481 49 52 0.17747 49 53 -0.22499 49 54 0.13958 50 53 0.23993 51 53 -0.11736 11 Singlet-A 8.6774 142.88 0.0043 0.000 48 52 0.10042 49 52 -0.25261 49 53 0.47980 49 54 -0.18170 50 53 0.26828 51 53 -0.12637 51 54 0.17951 12 Singlet-A 8.7124 142.31 0.0192 0.000 45 52 0.25097 48 52 -0.14146 48 53 -0.21419 49 53 -0.17271 50 53 0.41765 50 54 -0.32215 51 53 -0.10816 13 Singlet-A 8.8322 140.38 0.0301 0.000 45 52 0.46747 46 52 0.11513 47 52 -0.10131 48 52 0.11802 48 53 0.42985 51 55 -0.12855 14 Singlet-A 8.8783 139.65 0.0031 0.000 47 53 0.21456 50 55 0.22861 51 55 0.60709 15 Singlet-A 8.8928 139.42 0.0084 0.000 44 52 0.15868 45 52 -0.24414 46 54 0.13436 47 52 -0.17861 47 53 0.48882 47 54 0.11248 47 55 0.10891 51 55 -0.23811 16 Singlet-A 8.9187 139.02 0.0009 0.000 44 52 0.66280 47 53 -0.11497 17 Singlet-A 8.9644 138.31 0.0148 0.000 45 52 0.13613 46 52 -0.23997 46 53 0.23709 47 53 -0.12362 47 54 0.40089 48 54 0.17075 50 55 0.31867 51 55 -0.11349 18 Singlet-A 8.9829 138.02 0.0010 0.000 44 52 0.10738 49 53 0.27550 49 54 0.62316 19 Singlet-A 9.0224 137.42 0.0034 0.000 47 53 0.14015 47 54 0.12153 48 54 0.46664 50 55 -0.43874 20 Singlet-A 9.0343 137.24 0.0057 0.000 46 53 -0.11574 47 54 -0.35464 48 53 -0.10852 48 54 0.43450 50 55 0.33853 PT2909.800S Tue Apr 25 06:11:38 2023 -24.64098 -24.63632 -24.63475 -19.17269 -19.14086 -19.13568 -19.13492 -19.13247 -19.12693 -19.11862 -6.85003 -1.19168 -1.14854 -1.14672 -1.07700 -1.03007 -1.02863 -1.02451 -1.01352 -1.01272 -0.99906 -0.57927 -0.57203 -0.56884 -0.54445 -0.54240 -0.54145 -0.54135 -0.53158 -0.52090 -0.49560 -0.49004 -0.44574 -0.43142 -0.42268 -0.41670 -0.41295 -0.40516 -0.40231 -0.40026 -0.38890 -0.38229 -0.37944 -0.36525 -0.35977 -0.34178 -0.33495 -0.33362 -0.33070 -0.32464 -0.32287 -0.00636 0.01501 0.02110 0.02933 0.06460 0.06664 0.08079 0.09245 0.09832 0.11209 0.12386 0.12570 0.12934 0.13766 0.14534 0.15353 0.15632 0.15743 0.16080 0.17184 0.17574 0.18038 0.18996 0.19475 0.19929 0.20266 0.21610 0.21838 0.22954 0.23257 0.23774 0.24823 0.25029 0.25615 0.25986 0.27003 0.27259 0.27537 0.28117 0.28856 0.29143 0.29720 0.30316 0.30511 0.31444 0.31700 0.32654 0.33079 0.34844 0.35056 0.35604 0.36545 0.37470 0.37908 0.39074 0.41845 0.43110 0.45113 0.47246 0.48777 0.49587 0.50158 0.50847 0.51766 0.52655 0.53638 0.53961 0.54601 0.55907 0.57654 0.58805 0.60417 0.61873 0.62568 0.64466 0.66125 0.68405 0.68740 0.72706 0.77808 0.92474 0.93765 0.94282 0.95993 0.97234 0.97574 0.98146 0.98754 0.99901 1.00348 1.00444 1.01942 1.02670 1.04345 1.06016 1.07205 1.08602 1.09987 1.12167 1.12385 1.13613 1.16113 1.17913 1.20589 1.22784 1.23641 1.25934 1.27285 1.30096 1.30468 1.31526 1.32742 1.33735 1.34224 1.35297 1.36136 1.36374 1.37433 1.38663 1.39735 1.40328 1.41485 1.42753 1.44275 1.45162 1.45925 1.47445 1.48092 1.49563 1.50177 1.51905 1.53664 1.54894 1.56699 1.59343 1.60767 1.61954 1.62377 1.64504 1.65292 1.66432 1.70353 1.72345 1.73474 1.76281 1.78710 1.81990 1.87059 1.90875 1.95763 1.98489 2.00759 2.01084 2.01637 2.03631 2.05569 2.07471 2.09102 2.12674 2.19275 2.24957 2.27020 2.27612 2.31183 2.32238 2.35838 2.37837 2.41197 2.45830 2.50626 2.56774 2.57762 2.60901 2.61260 2.62729 2.65570 2.70849 2.73478 2.74355 2.75290 2.78618 2.84192 2.84798 2.87146 3.08220 3.09041 3.10118 3.10317 3.10676 3.11446 3.13171 3.14039 3.15511 3.16298 3.18540 3.20887 3.22995 3.27707 3.28958 3.30244 3.30773 3.31911 3.32366 3.34174 3.52837 3.53205 3.67155 3.68021 3.68892 3.71742 3.73062 3.78715 3.80953 3.81040 3.83310 3.83919 3.85038 3.86729 3.86825 3.87624 3.89498 3.89851 3.90663 3.91419 3.92388 3.95195 3.97087 3.98035 4.10485 4.22519 4.24553 4.38408 4.64259 4.66531 4.96795 4.97898 4.99301 5.00497 5.02015 5.08077 5.16166 5.33652 5.36806 5.38841 5.39611 5.39786 5.42471 5.59271 5.62933 5.63765 5.65019 5.65259 5.70123 5.73634 5.78506 6.31202 6.34531 6.35832 6.38983 6.41733 6.45779 6.49284 6.58858 6.63954 14.55889 49.86730 49.87602 49.88744 49.89287 49.91757 49.94472 49.99980 66.83623 66.84118 66.86227 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 -0.733991 0.550299 0.510395 0.337586 -0.675627 0.342606 -0.860911 0.502044 0.311210 0.478715 -0.773349 0.457253 -0.654871 0.326996 0.325577 -0.719201 0.429522 0.319128 -0.712096 0.313489 0.384574 0.895537 -0.433185 -0.466096 -0.455604 -0.00000 2.4157 2.5926 2.3160 4.2333 -57.5336 -75.2946 -60.5370 12.9131 -3.9027 -15.2368 6.9214 -10.8395 3.9181 12.9131 -3.9027 -15.2368 3.1620 -4.2166 -2.5695 9.1269 -23.5665 24.9665 11.4683 -1.4699 -7.5184 40.6218 -1285.0967 -1474.8013 -531.3160 158.1130 -35.5338 133.3946 -132.0973 38.4936 -81.7083 -489.3031 -230.8729 -239.5489 -6.0325 -80.8102 24.0323 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 25-Apr-2023 0 Electronicspectrum 7H2O-BF3/ CONF149 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0712026 RMSD=1.150e-09 PG=C01 [X(B1F3H14O7)] 0 0.8403001629 1.2593760019 1.2586752384 0 1.7705446392 1.1368945568 0.8420027165 0 0.4498754892 2.152626224 0.96250356 0 3.8275890971 0.8603421292 0.9161336985 0 3.0971199632 -1.3278815747 -1.2201259474 0 2.1933437076 -1.6492911266 -1.0473975723 0 -0.8525015468 -0.4148374396 0.3517622703 0 0.2050287764 0.5346571758 0.8993988027 0 3.1087923975 -1.1198711935 -2.1631542269 0 -1.2612946678 -0.9593741315 1.0635961712 0 3.1589698219 0.9677260702 0.2274000023 0 3.1807888555 0.1326021146 -0.3033044263 0 -2.0021918742 -1.8609244768 2.3693454804 0 -1.5195010513 -2.6865376665 2.5068434514 0 -2.8820480037 -2.1377216822 2.0811634469 0 -0.3595009475 3.4170810419 0.4978352691 0 -1.1512074223 2.9604115358 0.1218485604 0 0.082521947 3.8374783087 -0.2511449089 0 -2.417737198 1.8113429544 -0.2932156804 0 -2.5540401791 1.7948048225 -1.2488700053 0 -1.9338615187 0.9809381073 -0.0937305705 0 -0.5273809918 -1.1817817941 -0.8316948697 0 -0.0739516214 -0.2973258527 -1.8344046866 0 0.525474277 -2.1305450163 -0.5642531282 0 -1.6420563549 -1.913771972 -1.3055668837 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 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 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:.8403,1.2594,1.2587;1.7705,1.1369,.842;.4499,2.1526,.9625;3.8276,.8603,.9161;3.0971,-1.3279,-1.2201;2.1933,-1.6493,-1.0474;-.8525,-.4148,.3518;.205,.5347,.8994;3.1088,-1.1199,-2.1632;-1.2613,-.9594,1.0636;3.159,.9677,.2274;3.1808,.1326,-.3033;-2.0022,-1.8609,2.3693;-1.5195,-2.6865,2.5068;-2.882,-2.1377,2.0812;-.3595,3.4171,.4978;-1.1512,2.9604,.1218;.0825,3.8375,-.2511;-2.4177,1.8113,-.2932;-2.554,1.7948,-1.2489;-1.9339,.9809,-.0937;-.5274,-1.1818,-.8317;-.074,-.2973,-1.8344;.5255,-2.1305,-.5643;-1.6421,-1.9138,-1.3056; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 7H2O-BF3/ CONF149 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 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 51 786.3893072533 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) -0.0238377088 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.026632 0.000000 1.018845 1.670449 0.000000 3.033226 2.076875 3.616780 0.000000 4.234571 3.476679 4.887301 3.144124 0.000000 3.950828 3.392849 4.640470 3.581127 0.974654 0.000000 2.547756 3.086840 2.942968 4.883426 4.347872 3.571932 0.000000 1.028526 1.678340 1.637607 3.637210 4.040498 3.537378 1.523094 0.000000 4.745081 3.989344 5.248697 3.730942 0.965768 1.537285 4.744863 4.533050 0.000000 3.062288 3.692627 3.552868 5.406464 4.934264 4.106922 0.985058 2.099808 5.434642 0.000000 2.554372 1.527769 3.046893 0.965887 2.714585 3.066973 4.244862 3.060212 3.174166 4.894045 0.000000 3.031054 2.075842 3.625004 1.560444 1.726434 2.168840 4.122649 3.234701 2.243416 4.774195 0.989725 0.000000 4.364588 5.055021 4.909219 6.595715 6.258708 5.414928 2.735616 3.573706 6.871308 1.751200 6.263129 6.162832 0.000000 4.764118 5.311754 5.448021 6.610755 6.086825 5.243446 3.201544 3.991739 6.759025 2.265552 6.359056 6.159319 0.966195 0.000000 5.106137 5.822821 5.546188 7.440760 6.877849 5.982145 3.174621 4.250673 7.412181 2.247396 7.040891 6.899134 0.966340 1.529358 0.000000 2.583426 3.139235 1.571577 4.923780 6.116722 5.879871 3.866263 2.964509 6.300306 4.504073 4.295592 4.895230 5.835951 6.529615 6.302857 0.000000 2.855171 3.518589 1.980577 5.461648 6.183740 5.813993 3.396232 2.885870 6.325942 4.032831 4.749691 5.190708 5.387086 6.141000 5.729370 0.988288 0.000000 3.082271 3.367127 2.108700 4.924572 6.058685 5.932472 4.395447 3.499627 6.114688 5.152104 4.234267 4.829916 6.609447 7.261939 7.066212 0.965966 1.558993 0.000000 3.650731 4.391504 3.149049 6.432031 6.413076 5.814365 2.796755 3.151374 6.529258 3.294719 5.664132 5.844807 4.554938 5.373834 4.631239 2.727727 1.759754 3.218430 0.000000 4.253941 4.848363 3.747228 6.803356 6.456594 5.868564 3.215552 3.716920 6.434200 3.821543 5.958348 6.045269 5.173043 5.937852 5.163475 3.240179 2.281545 3.481297 0.965467 0.000000 3.098790 3.823944 2.858441 5.850528 5.648910 4.986122 1.820987 2.400068 5.841598 2.357236 5.102963 5.188761 3.761329 4.514982 3.918579 2.960296 2.139471 3.500058 0.981581 1.543162 0.000000 3.492771 3.668513 3.910557 5.117708 3.648182 2.769013 1.447231 2.545441 3.872773 2.044559 4.396732 3.969550 3.589284 3.793999 3.865620 4.790133 4.296064 5.089400 3.580810 3.625114 2.683307 0.000000 3.581385 3.552789 3.754911 4.911993 3.390439 2.754600 2.323634 2.871186 3.303713 3.201016 4.037719 3.622491 4.882056 5.161820 5.157920 4.395191 3.949716 4.430327 3.509285 3.297075 2.850118 1.411838 0.000000 3.861832 3.768808 4.547775 4.694775 2.772688 1.801894 2.383601 3.057493 3.201793 2.685904 4.142620 3.498660 3.881725 3.731312 4.313872 5.717287 5.403687 5.992624 4.926909 5.035919 3.993877 1.442283 2.309391 0.000000 4.775594 5.056132 5.104500 6.522935 4.776019 3.853167 2.370009 3.777354 4.892474 2.582400 5.805417 5.334043 3.692895 3.891871 3.613541 5.771932 5.102559 6.096134 3.937387 3.819486 3.151673 1.415226 2.313335 2.301027 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:.6838,1.5454,1.1822;1.6591,1.2795,1.0031;.4523,2.3754,.6387;3.6236,.9013,1.5612;3.0958,-1.6486,-.2009;2.1474,-1.8696,-.1613;-.9666,-.1795,.2922;.0581,.8,.8493;3.3103,-1.6504,-1.1425;-1.5589,-.5315,.9962;3.1148,.8976,.7401;3.152,-.0322,.4032;-2.6266,-1.0828,2.2701;-2.2674,-1.8869,2.6676;-3.4583,-1.3615,1.8647;-.1173,3.5562,-.2281;-.8646,3.0779,-.6632;.5018,3.7772,-.9359;-2.1395,1.9453,-1.0975;-2.0902,1.7308,-2.0376;-1.7916,1.1499,-.6395;-.5007,-1.2025,-.6194;.2263,-.5849,-1.6602;.377,-2.133,.0468;-1.5729,-1.9506,-1.1612; 0.5966849 0.5748135 0.4059903 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= 3.01D-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 -860.076550294844 -860.111429689987 -0.034879395143 -860.111588021176 -0.000158331188 -860.111745793155 -0.000157771979 -860.111754669843 -0.000008876688 -860.111755603349 -0.000000933506 -860.111755642216 -0.000000038867 -860.111755653900 -0.000000011685 -860.111755653942 -0.000000000042 -860.111755653953 -0.000000000011 -860.111755654 10 8.571461391977e+02 -3.613608617850e+03 1.109972735644e+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. PT1335.500S Tue Apr 25 06:14:25 2023 -24.63913 -24.63431 -24.63298 -19.17217 -19.14050 -19.13541 -19.13468 -19.13208 -19.12678 -19.11666 -6.83986 -1.18791 -1.14559 -1.14369 -1.07596 -1.02888 -1.02751 -1.02335 -1.01232 -1.01134 -0.99698 -0.57791 -0.57001 -0.56665 -0.54290 -0.54120 -0.54013 -0.54000 -0.53032 -0.51821 -0.49271 -0.48710 -0.44488 -0.43078 -0.42225 -0.41649 -0.41192 -0.40469 -0.40203 -0.40012 -0.38857 -0.38176 -0.37855 -0.36442 -0.35885 -0.34194 -0.33506 -0.33365 -0.33082 -0.32476 -0.32236 -0.00680 0.01442 0.02054 0.02869 0.06296 0.06439 0.07745 0.09011 0.09569 0.11081 0.12241 0.12293 0.12679 0.13549 0.14322 0.15137 0.15354 0.15496 0.15793 0.16986 0.17304 0.17845 0.18773 0.19329 0.19726 0.19860 0.21166 0.21474 0.22283 0.22753 0.23323 0.24223 0.24384 0.24906 0.25254 0.25802 0.26524 0.26674 0.27102 0.27537 0.28133 0.28244 0.29100 0.29745 0.30196 0.30803 0.31530 0.31945 0.33368 0.33798 0.34705 0.35367 0.36763 0.37217 0.38210 0.40887 0.41523 0.42524 0.43470 0.44974 0.45062 0.46334 0.47556 0.47719 0.49300 0.49503 0.50442 0.51549 0.52327 0.53371 0.54248 0.54491 0.55836 0.56784 0.57309 0.58498 0.58937 0.59386 0.61378 0.62192 0.63912 0.65384 0.66141 0.66601 0.67267 0.68556 0.69186 0.71028 0.71435 0.72938 0.73931 0.74280 0.75702 0.76298 0.77525 0.79684 0.80341 0.81531 0.82668 0.82869 0.83078 0.83518 0.84326 0.86052 0.87249 0.87837 0.89668 0.89986 0.90711 0.91840 0.93045 0.94512 0.94919 0.96362 0.96973 0.98070 0.99789 1.00061 1.00813 1.01089 1.01682 1.02488 1.02945 1.04460 1.05669 1.05919 1.06897 1.07786 1.09387 1.10088 1.10765 1.11257 1.12340 1.13809 1.14838 1.15131 1.16014 1.16246 1.17246 1.18501 1.19281 1.19851 1.20351 1.21493 1.22645 1.23573 1.25033 1.25975 1.26874 1.28140 1.28755 1.29806 1.30101 1.31499 1.31687 1.33124 1.34328 1.34711 1.35662 1.36865 1.37990 1.38785 1.39176 1.40099 1.41583 1.41716 1.42232 1.43653 1.45459 1.46255 1.46493 1.49003 1.50293 1.50885 1.52065 1.53390 1.55097 1.55501 1.56226 1.56777 1.57491 1.58272 1.61242 1.61570 1.62785 1.63205 1.64442 1.66725 1.68649 1.69081 1.69334 1.70316 1.72418 1.72834 1.75637 1.77523 1.78368 1.79548 1.84153 1.84713 1.88029 1.90316 1.91541 1.93640 1.95680 1.98148 2.01836 2.03954 2.06684 2.12513 2.15699 2.20298 2.22309 2.23351 2.24192 2.26644 2.27979 2.29484 2.32449 2.33797 2.40150 2.45992 2.54261 2.56293 2.61034 2.68459 2.69384 2.70827 2.71626 2.73830 2.75459 2.76902 2.78319 2.79458 2.80198 2.83089 2.83703 2.85538 2.86708 2.93975 2.97142 2.97718 3.07826 3.11189 3.12703 3.13251 3.15466 3.17504 3.19405 3.20137 3.21347 3.22254 3.23105 3.25490 3.28714 3.31007 3.32189 3.33686 3.34528 3.35979 3.36814 3.36984 3.38881 3.41433 3.42537 3.44630 3.45065 3.46963 3.47637 3.49549 3.49943 3.50524 3.51021 3.54933 3.56951 3.59604 3.61632 3.66364 3.67166 3.73505 3.74458 3.78421 3.80512 3.85007 3.85376 3.94096 3.96752 4.01191 4.01221 4.02070 4.02789 4.02971 4.03565 4.06957 4.12517 4.13780 4.14994 4.19559 4.22749 4.23578 4.24013 4.28177 4.29153 4.30584 4.32193 4.35009 4.37316 4.39977 4.44834 4.56941 4.61858 4.63033 4.63811 4.64362 4.66024 4.66407 4.66619 4.67765 4.69575 4.71607 4.73906 4.75783 4.76433 4.77295 4.78003 4.79958 4.85058 4.85317 4.86214 4.89099 4.89299 4.90961 4.91156 4.94260 4.95964 4.96624 4.98369 4.99328 5.02762 5.03960 5.04998 5.06183 5.06671 5.09652 5.11161 5.11985 5.14554 5.15387 5.15937 5.18023 5.18603 5.19580 5.21810 5.22458 5.26912 5.27534 5.27977 5.29459 5.31613 5.32070 5.34614 5.36364 5.36617 5.38996 5.39707 5.41015 5.41849 5.42812 5.45706 5.46040 5.47172 5.48335 5.49344 5.51067 5.53367 5.53631 5.56460 5.58897 5.58956 5.59385 5.59975 5.62960 5.64777 5.66604 5.68585 5.70196 5.72002 5.72784 5.75046 5.76972 5.79846 5.83076 5.84494 5.85114 5.90260 5.93196 5.95381 5.97641 6.13206 6.37908 6.44682 6.48038 6.50663 6.53141 6.57453 6.65324 6.66025 6.66300 6.66427 6.69938 6.71476 6.73409 6.74226 6.74534 6.77650 6.82591 6.87386 6.87654 6.92937 6.94737 6.95732 6.96223 6.97971 6.99192 6.99861 7.00300 7.01290 7.02103 7.03400 7.08054 7.08809 7.11988 7.14343 7.17568 7.23857 7.33475 7.36715 7.38738 7.42247 7.43746 7.66691 8.04650 8.06985 14.36909 14.37931 14.38734 14.38849 14.39036 14.39538 14.40027 14.40188 14.40634 14.41144 14.41933 14.42138 14.43623 14.44225 14.44406 14.44951 14.46792 14.50997 14.51692 14.54300 14.61970 14.65423 14.66254 14.66976 14.68195 14.68416 14.70964 14.84810 14.88661 14.98280 15.04052 15.04339 15.06824 15.07425 15.07658 16.01547 19.33552 19.35002 19.36366 19.37352 19.37691 19.39683 19.40962 19.44259 19.45761 19.47084 19.48335 19.53635 19.57562 19.62383 19.62985 49.98274 50.00014 50.02071 50.02928 50.04631 50.06484 50.21782 66.99546 67.06158 67.07546 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 -0.991811 0.653469 0.613086 0.311900 -0.711730 0.382719 -1.355651 0.763510 0.288175 0.595692 -0.854237 0.534898 -0.610060 0.292023 0.293675 -0.799290 0.513125 0.282616 -0.851204 0.294298 0.551802 1.277551 -0.510187 -0.468710 -0.495656 -0.00000 2.4137 2.8468 2.5386 4.5139 -56.7723 -74.1928 -60.2595 12.3577 -3.8377 -14.7447 6.9692 -10.4512 3.4820 12.3577 -3.8377 -14.7447 4.6937 -0.8116 -1.5919 9.2096 -21.9266 24.8948 11.3017 -0.9593 -6.2621 39.4760 -1273.2670 -1455.4217 -528.5432 150.0778 -33.1910 128.8562 -126.7803 37.6678 -78.9176 -483.8884 -231.3752 -240.3813 -5.7940 -77.9283 22.7497 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF149 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.1117557 RMSD=2.498e-09 Dipole=1.0684934,0.9906231,1.015268 Quadrupole=3.042014,-0.992741,-2.049273,7.6695675,-0.7170234,-13.8972797 PG=C01 [X(B1F3H14O7)] 0 0.8403001629 1.2593760019 1.2586752384 0 1.7705446392 1.1368945568 0.8420027165 0 0.4498754892 2.152626224 0.96250356 0 3.8275890971 0.8603421292 0.9161336985 0 3.0971199632 -1.3278815747 -1.2201259474 0 2.1933437076 -1.6492911266 -1.0473975723 0 -0.8525015468 -0.4148374396 0.3517622703 0 0.2050287764 0.5346571758 0.8993988027 0 3.1087923975 -1.1198711935 -2.1631542269 0 -1.2612946678 -0.9593741315 1.0635961712 0 3.1589698219 0.9677260702 0.2274000023 0 3.1807888555 0.1326021146 -0.3033044263 0 -2.0021918742 -1.8609244768 2.3693454804 0 -1.5195010513 -2.6865376665 2.5068434514 0 -2.8820480037 -2.1377216822 2.0811634469 0 -0.3595009475 3.4170810419 0.4978352691 0 -1.1512074223 2.9604115358 0.1218485604 0 0.082521947 3.8374783087 -0.2511449089 0 -2.417737198 1.8113429544 -0.2932156804 0 -2.5540401791 1.7948048225 -1.2488700053 0 -1.9338615187 0.9809381073 -0.0937305705 0 -0.5273809918 -1.1817817941 -0.8316948697 0 -0.0739516214 -0.2973258527 -1.8344046866 0 0.525474277 -2.1305450163 -0.5642531282 0 -1.6420563549 -1.913771972 -1.3055668837