Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 7H2O-BF3/ CONF135 gas EM64L-G16RevC.01 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 25 25 51 51 326 (5D, 7F) 6-311+G(d,p) 69 69 C1[X(BF3H14O7)] C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 179.80200959999996 0 1 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0798,1.9002,-.9147;1.5013,1.847,.0233;1.6106,1.305,-1.5798;2.2014,.779,1.6137;-.1384,2.07,2.9661;-.7906,1.4426,2.6159;-1.1075,.7306,-.6493;.1386,1.4828,-.8327;-.5643,2.9284,2.94;-1.9244,1.0828,-1.0081;1.9985,1.7008,1.4324;1.2483,1.911,2.0458;-.9769,-2.9475,-2.0136;-1.5013,-2.3782,-1.4343;-1.0536,-3.8258,-1.6362;2.2076,.3244,-2.4835;3.1604,.3275,-2.5916;1.9443,-.5881,-2.1594;1.4792,-1.9183,-1.4135;.6701,-2.3239,-1.7919;1.1924,-1.6519,-.5328;-1.3175,-.2059,.4559;-2.137,-1.2638,.0496;-.0551,-.6856,.8413;-1.9232,.4365,1.5535; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071824/Gau-11670.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071824/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF135/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 7H2O-BF3/ CONF135 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 3 4 5 5 5 7 7 7 11 13 13 13 16 16 18 19 19 22 22 22 2 3 8 11 16 11 6 9 12 8 10 22 12 14 15 20 17 18 19 20 21 23 24 25 1.0297 1.0385 1.0329 1.5014 1.461 0.9612 0.9704 0.9586 1.6718 1.467 0.9593 1.4637 0.9917 0.9668 0.959 1.7751 0.9589 1.0036 1.5944 0.9809 0.9637 1.3986 1.4044 1.4086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 2 2 3 6 6 9 8 8 10 2 2 4 14 14 15 3 3 17 18 18 20 13 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 20 22 22 22 22 22 22 3 8 8 9 12 12 10 22 22 4 12 12 15 20 20 17 18 18 20 21 21 19 23 24 25 24 25 25 110.1546 106.2482 106.5512 105.6901 107.2956 116.0216 119.2321 122.9778 113.2724 109.8971 108.0254 104.2605 105.0816 102.8001 110.2894 118.2667 107.6507 107.4632 113.8962 106.4794 102.7932 163.4812 110.4084 107.2605 110.9945 110.3675 108.6261 109.1765 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 1 1 1 5 16 1 1 1 5 16 2 3 8 12 18 2 3 8 12 18 11 16 7 11 19 11 16 7 11 19 15 14 5 7 4 15 14 5 7 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 176.1205 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.7796 178.6189 172.4904 170.8364 184.0054 180.22 187.5334 184.6238 177.4704 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 8 8 8 10 10 10 14 14 15 3 3 17 17 18 21 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 13 13 13 16 16 16 16 19 19 7 7 7 7 11 11 11 11 16 16 16 16 11 11 11 11 22 22 22 22 22 22 15 20 20 19 19 19 19 20 20 10 22 10 22 4 12 4 12 17 18 17 18 2 4 2 4 23 24 25 23 24 25 20 19 19 20 21 20 21 13 13 135.0766 -20.9248 -109.5416 94.4569 -41.8238 -153.7812 72.0204 -39.937 -52.3688 69.0317 -165.0892 -43.6886 53.1214 -61.2874 -63.416 -177.8248 -147.0104 -26.7145 92.4726 57.098 177.3939 -63.419 -110.1365 30.1646 -81.4568 95.7469 -15.368 -138.2342 110.6509 -116.7383 -1.9814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 508 337 804.7962118113 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= 1.96D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 70 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00139 0.00182 0.00264 0.00334 0.00620 0.00773 0.00951 0.01141 0.01261 0.01571 0.01890 0.02341 0.02512 0.02658 0.03053 0.03184 0.03554 0.03803 0.03956 0.04754 0.05210 0.05330 0.05608 0.05972 0.06225 0.06554 0.07580 0.08451 0.08745 0.09128 0.10081 0.10723 0.11208 0.12217 0.12337 0.13087 0.13291 0.14237 0.15502 0.16437 0.18695 0.19131 0.22781 0.24118 0.27473 0.28269 0.30808 0.36600 0.38973 0.39172 0.40533 0.43290 0.44420 0.44726 0.47261 0.50082 0.51561 0.53560 0.54260 0.55091 0.55648 0.55753 0.55857 0.56030 0.57966 1.48041 2.62013 11.15158 -3.38821468e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 1.95045 1.94166 1.93973 2.86793 2.85387 1.83075 1.84110 1.81651 3.32826 2.85251 1.81585 2.75763 1.86109 1.83798 1.81717 3.43236 1.81616 1.89308 3.07587 1.85192 1.83103 2.66204 2.70371 2.67460 1.91119 1.81546 1.87395 1.86341 1.82594 2.21988 2.12761 2.13089 1.97223 1.78798 1.90469 1.80548 1.85033 1.78350 2.13695 2.16164 1.90415 1.88911 2.01886 1.87143 1.80451 2.81402 1.94079 1.86234 1.94557 1.91361 1.90273 1.89795 2.96800 2.98825 3.04863 2.82024 2.97163 3.23002 3.14688 3.30151 3.26926 3.07193 2.29044 -0.47146 -2.01235 1.50894 -1.08702 -2.95953 0.86335 -1.00916 -1.03732 1.20621 -2.95884 -0.71531 1.23433 -0.57825 -2.93911 1.53150 -2.46528 -0.37917 1.69066 1.01302 3.09914 -1.11422 -2.02937 0.01993 -2.04211 1.62961 -0.33488 -2.29401 2.02469 -1.78880 0.25118 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00003 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00004 -0.00000 0.00004 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00002 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00005 0.00005 0.00000 0.00016 -0.00015 -0.00001 0.00001 0.00002 -0.00005 0.00003 -0.00000 -0.00002 -0.00001 -0.00000 -0.00000 0.00017 -0.00000 -0.00001 0.00004 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00007 -0.00002 -0.00004 -0.00010 -0.00007 -0.00003 0.00003 -0.00001 0.00002 0.00014 0.00001 0.00003 -0.00000 -0.00004 0.00009 -0.00005 0.00005 0.00007 0.00006 0.00013 0.00001 -0.00015 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00009 -0.00006 0.00006 0.00010 -0.00005 0.00006 -0.00009 -0.00004 -0.00010 -0.00019 0.00023 0.00007 0.00029 0.00013 0.00011 0.00004 0.00005 -0.00003 -0.00026 -0.00010 -0.00024 -0.00008 0.00006 -0.00012 -0.00017 -0.00035 -0.00012 -0.00013 -0.00012 -0.00025 -0.00026 -0.00024 0.00000 0.00151 0.00149 0.00030 0.00021 0.00035 0.00026 -0.00147 -0.00127 -0.00003 0.00002 0.00000 0.00011 -0.00011 -0.00000 -0.00000 -0.00001 0.00009 -0.00002 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00005 0.00000 -0.00002 0.00009 -0.00001 -0.00000 0.00001 -0.00002 -0.00000 0.00002 0.00004 -0.00003 0.00011 0.00025 0.00050 0.00003 -0.00002 -0.00001 0.00005 -0.00005 0.00000 -0.00000 0.00001 0.00019 -0.00002 -0.00001 0.00001 0.00005 0.00009 -0.00000 -0.00010 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00004 0.00001 0.00005 -0.00018 -0.00005 0.00001 -0.00000 -0.00000 0.00006 -0.00000 0.00019 0.00013 0.00022 0.00016 -0.00011 -0.00013 -0.00011 -0.00013 -0.00007 -0.00009 -0.00011 -0.00012 0.00004 0.00003 0.00086 0.00085 -0.00007 -0.00006 -0.00005 -0.00010 -0.00010 -0.00009 -0.00012 0.00023 0.00012 0.00022 0.00015 0.00018 0.00011 -0.00016 -0.00003 -0.00008 0.00007 0.00000 0.00027 -0.00026 -0.00001 0.00000 0.00001 0.00004 0.00001 -0.00000 -0.00002 -0.00003 -0.00000 -0.00000 0.00022 -0.00000 -0.00003 0.00013 -0.00002 0.00000 0.00004 -0.00002 0.00001 0.00008 0.00002 -0.00007 0.00001 0.00018 0.00047 0.00006 -0.00003 0.00002 0.00018 -0.00004 0.00004 -0.00001 -0.00003 0.00028 -0.00007 0.00004 0.00008 0.00011 0.00022 0.00001 -0.00025 -0.00002 0.00001 0.00002 -0.00000 -0.00002 0.00001 -0.00005 -0.00005 0.00011 -0.00008 -0.00010 0.00008 -0.00009 -0.00004 -0.00004 -0.00019 0.00042 0.00020 0.00051 0.00029 0.00000 -0.00009 -0.00006 -0.00015 -0.00033 -0.00018 -0.00035 -0.00020 0.00010 -0.00010 0.00069 0.00049 -0.00019 -0.00020 -0.00017 -0.00035 -0.00036 -0.00033 -0.00012 0.00173 0.00161 0.00052 0.00035 0.00053 0.00037 -0.00163 -0.00130 1.95037 1.94173 1.93973 2.86820 2.85361 1.83074 1.84111 1.81653 3.32830 2.85252 1.81585 2.75761 1.86107 1.83798 1.81716 3.43258 1.81616 1.89305 3.07600 1.85190 1.83103 2.66208 2.70369 2.67462 1.91127 1.81548 1.87388 1.86342 1.82612 2.22036 2.12767 2.13085 1.97224 1.78816 1.90465 1.80552 1.85032 1.78347 2.13723 2.16157 1.90419 1.88919 2.01896 1.87164 1.80452 2.81377 1.94078 1.86234 1.94559 1.91361 1.90271 1.89796 2.96795 2.98820 3.04874 2.82016 2.97153 3.23009 3.14679 3.30147 3.26922 3.07175 2.29086 -0.47126 -2.01184 1.50923 -1.08702 -2.95962 0.86329 -1.00931 -1.03765 1.20603 -2.95919 -0.71551 1.23442 -0.57834 -2.93842 1.53199 -2.46547 -0.37936 1.69049 1.01267 3.09878 -1.11455 -2.02950 0.02166 -2.04050 1.63012 -0.33453 -2.29348 2.02506 -1.79043 0.24989 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000010 0.001396 0.000432 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.552621e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 3 4 5 5 5 7 7 7 11 13 13 13 16 16 18 19 19 22 22 22 2 3 8 11 16 11 6 9 12 8 10 22 12 14 15 20 17 18 19 20 21 23 24 25 1.0321 1.0275 1.0265 1.5176 1.5102 0.9688 0.9743 0.9613 1.7612 1.5095 0.9609 1.4593 0.9848 0.9726 0.9616 1.8163 0.9611 1.0018 1.6277 0.98 0.9689 1.4087 1.4307 1.4153 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 2 2 3 6 6 9 8 8 10 2 2 4 14 14 15 3 3 17 18 18 20 13 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 20 22 22 22 22 22 22 3 8 8 9 12 12 10 22 22 4 12 12 15 20 20 17 18 18 20 21 21 19 23 24 25 24 25 25 109.5033 104.0182 107.3695 106.7657 104.6188 127.1899 121.903 122.0908 113.0003 102.4438 109.1306 103.4464 106.0161 102.1873 122.4382 123.8529 109.1 108.2379 115.6719 107.2248 103.3908 161.2315 111.1992 106.704 111.4729 109.6417 109.0186 108.7447 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A29 A30 A31 A32 A33 A34 A35 A36 A37 1 1 1 5 16 1 1 1 5 2 3 8 12 18 2 3 8 12 11 16 7 11 19 11 16 7 11 15 14 5 7 4 15 14 5 7 -1 -1 -1 -1 -1 -2 -2 -2 -2 170.0541 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.214 174.6736 161.5879 170.2619 185.0663 180.3028 189.1628 187.3146 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 8 10 10 10 14 14 15 3 3 17 17 18 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 13 13 13 16 16 16 16 19 7 7 7 7 11 11 11 11 16 16 16 16 11 11 11 11 22 22 22 22 22 22 15 20 20 19 19 19 19 20 10 22 10 22 4 12 4 12 17 18 17 18 2 4 2 4 23 24 25 23 24 25 20 19 19 20 21 20 21 13 131.2326 -27.0125 -115.2991 86.4558 -62.2817 -169.5684 49.4662 -57.8205 -59.4341 69.1109 -169.5291 -40.9842 70.7217 -33.1312 -168.3986 87.7485 -141.2503 -21.7248 96.8679 58.0418 177.5674 -63.8399 -116.2746 1.1418 -117.0041 93.3696 -19.1871 -131.4373 116.0059 -102.4909 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0250640863 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:1.0798,1.9002,-.9147;1.5013,1.847,.0233;1.6106,1.305,-1.5798;2.2014,.7789,1.6137;-.1384,2.07,2.9661;-.7906,1.4426,2.6159;-1.1075,.7306,-.6493;.1386,1.4828,-.8327;-.5643,2.9284,2.94;-1.9245,1.0828,-1.0081;1.9985,1.7008,1.4324;1.2483,1.911,2.0458;-.977,-2.9475,-2.0136;-1.5013,-2.3782,-1.4343;-1.0536,-3.8258,-1.6362;2.2076,.3244,-2.4835;3.1604,.3275,-2.5916;1.9443,-.5881,-2.1594;1.4792,-1.9183,-1.4135;.6701,-2.3239,-1.7919;1.1924,-1.6519,-.5328;-1.3175,-.2059,.4559;-2.137,-1.2638,.0496;-.0551,-.6856,.8413;-1.9232,.4365,1.5535; 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0.7953372 0.5767037 0.3945114 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= 336 336 336 336 336 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= 1.63D-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= 337 336 336 336 337 MxSgAt= 25 MxSgA2= 25. 1 2.15200092e-01 8.94075675e-01 1.73630567e-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 0.000904960 0.001396890 -0.000738619 -0.000314997 0.000014959 -0.001974239 -0.001487778 0.002028575 0.001954366 0.001113417 -0.002764749 0.000883306 0.003352403 -0.000271496 0.000400001 -0.004242504 -0.002968731 -0.001979236 0.001271907 0.002467523 -0.002498898 -0.000190228 -0.000847036 0.000272855 -0.002264656 0.003183792 0.001171507 -0.001955237 -0.000182788 -0.000044202 0.000969869 0.001551971 0.000175703 0.000082378 -0.000026629 0.001034562 0.002994483 0.001211782 -0.002838156 -0.003769617 0.003162286 0.003966285 -0.001445474 -0.003633553 0.000786414 -0.000046182 0.000450135 -0.001276735 0.003043199 -0.000277589 -0.001667974 0.000601210 -0.000988507 -0.000047893 0.001550958 0.000182725 -0.001813091 -0.001233672 -0.001556882 -0.001010545 -0.002066973 0.001192230 0.005358772 -0.002972630 0.001180498 -0.001271821 -0.003105246 -0.007469207 -0.005168828 0.009860930 -0.001944137 -0.000118052 -0.000650519 0.004907939 0.006444516 0.009860930 0.002620107 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.029645797276 -860.029646283388 -0.000000486112 -860.029646283518 -0.000000000131 -860.029646290234 -0.000000006716 -860.029646290410 -0.000000000175 -860.029646290386 0.000000000023 -860.029646290 6 8.574148032404e+02 -3.658984037088e+03 1.132262374850e+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) PT29917.800S Tue Apr 25 03:01:58 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 -0.731331 0.503482 0.519494 0.254764 -0.612282 0.320437 -0.814264 0.469991 0.272439 0.296555 -0.644207 0.424424 -0.597756 0.310857 0.266618 -0.705123 0.286470 0.425822 -0.623038 0.393530 0.262610 0.944464 -0.404358 -0.434928 -0.384669 -0.00000 -24.65807 -24.64861 -24.64843 -19.19050 -19.14981 -19.14898 -19.14693 -19.14150 -19.13697 -19.12688 -6.86693 -1.20714 -1.16640 -1.16139 -1.09837 -1.04555 -1.03963 -1.03072 -1.02822 -1.02568 -1.01142 -0.60154 -0.59291 -0.59110 -0.56729 -0.56473 -0.55893 -0.55275 -0.54008 -0.52618 -0.51112 -0.50732 -0.46734 -0.44358 -0.43584 -0.43087 -0.42332 -0.42195 -0.41134 -0.40629 -0.40073 -0.39427 -0.38206 -0.37765 -0.37334 -0.34904 -0.34763 -0.34083 -0.33729 -0.33024 -0.32543 -0.01652 0.00553 0.01374 0.02214 0.04624 0.05399 0.07617 0.09122 0.09397 0.10099 0.10748 0.11301 0.12376 0.13393 0.13726 0.14378 0.14615 0.15513 0.16415 0.16597 0.17090 0.17564 0.18459 0.19138 0.19901 0.20372 0.20914 0.21812 0.22280 0.22714 0.23092 0.24053 0.24674 0.25046 0.25518 0.26146 0.26509 0.27780 0.28161 0.28335 0.29082 0.29225 0.29788 0.31557 0.31999 0.32259 0.32697 0.34489 0.35506 0.36198 0.36764 0.37394 0.37618 0.38467 0.40132 0.42585 0.43603 0.45150 0.47778 0.48524 0.49186 0.49396 0.50725 0.52272 0.52614 0.53266 0.54626 0.55606 0.56333 0.56979 0.57454 0.59704 0.61145 0.62087 0.62854 0.63921 0.64370 0.65550 0.69455 0.77020 0.90489 0.93069 0.94567 0.95492 0.96171 0.96940 0.97096 0.97753 0.99048 0.99289 0.99869 1.01558 1.02220 1.04391 1.05093 1.06283 1.07629 1.08095 1.08979 1.09568 1.10646 1.12300 1.17954 1.21641 1.23068 1.25112 1.25749 1.27198 1.28530 1.29907 1.30590 1.30979 1.32022 1.34308 1.35553 1.35904 1.36756 1.37344 1.37729 1.38373 1.40184 1.40544 1.41528 1.42505 1.42952 1.45570 1.45991 1.48324 1.48957 1.50119 1.50979 1.52553 1.54727 1.55354 1.57007 1.59147 1.60483 1.61501 1.65708 1.66403 1.66692 1.70117 1.71404 1.75965 1.76110 1.80083 1.81081 1.85630 1.88232 1.92530 1.98238 2.01163 2.02630 2.03831 2.04591 2.07025 2.12368 2.15895 2.18523 2.20834 2.22836 2.25609 2.26578 2.27795 2.31724 2.34319 2.36492 2.37394 2.39789 2.45559 2.46531 2.47185 2.48987 2.60606 2.61894 2.66102 2.66689 2.69024 2.70057 2.71921 2.74215 2.76366 2.84244 2.86371 3.06061 3.08378 3.08633 3.09104 3.11860 3.12362 3.13331 3.14411 3.15076 3.16006 3.18682 3.20312 3.20794 3.26638 3.28502 3.29704 3.31185 3.32614 3.32806 3.35478 3.49276 3.55035 3.65639 3.67129 3.69997 3.71500 3.74725 3.77936 3.80041 3.80183 3.81460 3.82772 3.83411 3.84977 3.85771 3.87045 3.87981 3.89213 3.89772 3.91441 3.91807 3.93026 3.95434 3.96093 4.08330 4.21570 4.24331 4.36124 4.65116 4.66089 4.94115 4.95175 4.97113 4.97426 5.00370 5.05902 5.11651 5.26032 5.32971 5.37308 5.37496 5.39390 5.43703 5.54767 5.59923 5.63591 5.64413 5.65158 5.66899 5.72140 5.77078 6.32238 6.33400 6.41097 6.41841 6.42203 6.46352 6.52772 6.62500 6.71125 14.54263 49.84423 49.86291 49.87399 49.88210 49.91878 49.92473 49.94134 66.82398 66.84538 66.86608 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 -0.660025 0.467850 0.505062 0.277736 -0.621914 0.299588 -0.806068 0.450187 0.288650 0.308206 -0.618738 0.386777 -0.608920 0.298630 0.274373 -0.709513 0.292645 0.417283 -0.609181 0.376306 0.261586 1.001905 -0.394292 -0.488777 -0.389357 -0.00000 2.31562912e-01 2.59433321e-01 1.34278340e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5886 0.6594 0.0003 0.8839 -58.5697 -63.2242 -67.7320 -1.4069 -0.3465 -1.7656 4.6056 -0.0489 -4.5567 -1.4069 -0.3465 -1.7656 37.8554 32.7654 9.7816 -39.6169 -46.3859 -29.2027 9.4747 -16.6266 -4.7670 -0.1981 -1334.6084 -981.0791 -281.9631 10.1491 -44.4613 -55.1694 -14.8324 -7.5001 -16.9788 -381.5881 -381.7521 -257.5258 43.2913 33.0030 -2.3675 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0296463 5.62E-9 6.5E-6 0.2636408,-0.9656583,0.7020176,0.1064139,-1.3790533,3.4387131 C01 [X(B1F3H14O7)] 0.2042338 0.2708708 0.0764499 0.000005250 0.000004465 0.000009512 -0.000000738 0.000004973 -0.000016165 0.000002793 -0.000002395 -0.000003376 0.000005859 -0.000000401 0.000008200 0.000023436 0.000010326 -0.000005661 -0.000005615 -0.000001047 0.000007682 0.000001368 -0.000007146 -0.000003561 -0.000000002 0.000000664 0.000002861 -0.000014174 -0.000004481 0.000000971 0.000001146 0.000004871 -0.000002195 -0.000008066 -0.000008968 0.000007223 0.000003995 -0.000002401 -0.000010068 0.000010695 0.000003972 0.000006604 -0.000006098 -0.000007746 -0.000001663 -0.000005338 0.000001600 0.000002238 -0.000001492 -0.000006070 0.000003819 0.000001632 0.000000435 -0.000001857 0.000003236 0.000002786 -0.000008133 -0.000003022 0.000003915 0.000009457 -0.000003738 -0.000001121 -0.000009266 -0.000004152 -0.000007112 0.000004582 0.000012399 0.000001730 -0.000001005 -0.000009615 0.000001397 -0.000003508 -0.000003771 0.000002216 -0.000004577 -0.000005986 0.000005536 0.000007886 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:1.0935,1.9157,-1.0039;1.4845,1.8803,-.0493;1.6494,1.3148,-1.6248;1.6431,.6844,1.5064;-.3233,2.4829,2.7575;-.9311,1.769,2.4927;-1.0781,.7018,-.5684;.1668,1.4846,-.9091;-.4768,2.6452,3.6924;-1.9522,.9951,-.8389;1.8567,1.6233,1.3994;1.2057,2.0744,1.9847;-1.0673,-2.8296,-2.0559;-1.5059,-2.379,-1.314;-1.3681,-3.7425,-2.0272;2.3041,.2711,-2.4982;3.2432,.2561,-2.702;2.0386,-.6395,-2.176;1.4816,-1.972,-1.4253;.6723,-2.3689,-1.8099;1.2004,-1.7047,-.5374;-1.1134,-.2594,.529;-1.8731,-1.3953,.187;.2411,-.645,.7816;-1.6492,.3168,1.7054; Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 7H2O-BF3/ CONF135 gas EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0935,1.9157,-1.0039;1.4845,1.8803,-.0493;1.6494,1.3148,-1.6248;1.6431,.6844,1.5064;-.3233,2.4829,2.7575;-.9311,1.769,2.4927;-1.0781,.7018,-.5684;.1668,1.4846,-.9091;-.4768,2.6452,3.6924;-1.9522,.9951,-.8389;1.8567,1.6233,1.3994;1.2057,2.0744,1.9847;-1.0673,-2.8296,-2.0559;-1.5059,-2.379,-1.314;-1.3681,-3.7425,-2.0272;2.3041,.2711,-2.4982;3.2432,.2561,-2.702;2.0386,-.6395,-2.176;1.4816,-1.972,-1.4253;.6723,-2.3689,-1.8099;1.2004,-1.7047,-.5374;-1.1134,-.2594,.529;-1.8731,-1.3953,.187;.2411,-.645,.7816;-1.6492,.3168,1.7054; Optimization 7H2O-BF3/ CONF135 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF135/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 11 13 13 13 16 16 18 19 19 22 22 22 2 3 8 11 16 11 6 9 12 8 10 22 12 14 15 20 17 18 19 20 21 23 24 25 1.0321 1.0275 1.0265 1.5176 1.5102 0.9688 0.9743 0.9613 1.7612 1.5095 0.9609 1.4593 0.9848 0.9726 0.9616 1.8163 0.9611 1.0018 1.6277 0.98 0.9689 1.4087 1.4307 1.4153 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 2 2 3 6 6 9 8 8 10 2 2 4 14 14 15 3 3 17 18 18 20 13 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 20 22 22 22 22 22 22 3 8 8 9 12 12 10 22 22 4 12 12 15 20 20 17 18 18 20 21 21 19 23 24 25 24 25 25 109.5033 104.0182 107.3695 106.7657 104.6188 127.1899 121.903 122.0908 113.0003 102.4438 109.1306 103.4464 106.0161 102.1873 122.4382 123.8529 109.1 108.2379 115.6719 107.2248 103.3908 161.2315 111.1992 106.704 111.4729 109.6417 109.0186 108.7447 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 1 1 1 5 16 1 1 1 5 16 2 3 8 12 18 2 3 8 12 18 11 16 7 11 19 11 16 7 11 19 15 14 5 7 4 15 14 5 7 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 170.0541 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.214 174.6736 161.5879 170.2619 185.0663 180.3028 189.1628 187.3146 176.0088 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 8 8 8 10 10 10 14 14 15 3 3 17 17 18 21 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 13 13 13 16 16 16 16 19 19 7 7 7 7 11 11 11 11 16 16 16 16 11 11 11 11 22 22 22 22 22 22 15 20 20 19 19 19 19 20 20 10 22 10 22 4 12 4 12 17 18 17 18 2 4 2 4 23 24 25 23 24 25 20 19 19 20 21 20 21 13 13 131.2326 -27.0125 -115.2991 86.4558 -62.2817 -169.5684 49.4662 -57.8205 -59.4341 69.1109 -169.5291 -40.9842 70.7217 -33.1312 -168.3986 87.7485 -141.2503 -21.7248 96.8679 58.0418 177.5674 -63.8399 -116.2746 1.1418 -117.0041 93.3696 -19.1871 -131.4373 116.0059 -102.4909 14.3918 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00046 0.00096 0.00111 0.00165 0.00212 0.00419 0.00466 0.00481 0.00659 0.00714 0.00948 0.01097 0.01228 0.01466 0.01534 0.01799 0.01910 0.01926 0.02177 0.02308 0.02470 0.02654 0.02841 0.02954 0.03202 0.03399 0.03674 0.03864 0.04163 0.04346 0.04928 0.05738 0.05909 0.06211 0.06746 0.07452 0.08288 0.09088 0.09441 0.10128 0.11112 0.13651 0.14040 0.15961 0.17756 0.18273 0.21486 0.22744 0.27640 0.29221 0.34412 0.35670 0.36538 0.37234 0.39608 0.42371 0.43131 0.47381 0.48213 0.48832 0.50804 0.51139 0.51805 0.54223 0.54326 0.54362 0.54406 1.70648 4.57465 Angle between quadratic step and forces= 77.56 degrees. 1 2 3 0.00178046 0.00000188 0.00000000 0.00000108 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 1.95045 1.94166 1.93973 2.86793 2.85387 1.83075 1.84110 1.81651 3.32826 2.85251 1.81585 2.75763 1.86109 1.83798 1.81717 3.43236 1.81616 1.89308 3.07587 1.85192 1.83103 2.66204 2.70371 2.67460 1.91119 1.81546 1.87395 1.86341 1.82594 2.21988 2.12761 2.13089 1.97223 1.78798 1.90469 1.80548 1.85033 1.78350 2.13695 2.16164 1.90415 1.88911 2.01886 1.87143 1.80451 2.81402 1.94079 1.86234 1.94557 1.91361 1.90273 1.89795 2.96800 2.98825 3.04863 2.82024 2.97163 3.23002 3.14688 3.30151 3.26926 3.07193 2.29044 -0.47146 -2.01235 1.50894 -1.08702 -2.95953 0.86335 -1.00916 -1.03732 1.20621 -2.95884 -0.71531 1.23433 -0.57825 -2.93911 1.53150 -2.46528 -0.37917 1.69066 1.01302 3.09914 -1.11422 -2.02937 0.01993 -2.04211 1.62961 -0.33488 -2.29401 2.02469 -1.78880 0.25118 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00003 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00004 -0.00000 0.00004 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00002 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 -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 0.00000 -0.00015 0.00001 0.00011 0.00051 0.00000 -0.00002 0.00001 0.00000 0.00021 -0.00035 0.00000 0.00003 -0.00005 -0.00001 -0.00000 0.00004 0.00000 -0.00004 0.00027 -0.00001 0.00000 0.00000 -0.00004 0.00005 0.00009 0.00006 -0.00012 -0.00011 0.00009 0.00125 -0.00022 -0.00003 -0.00001 0.00043 -0.00011 0.00003 -0.00002 0.00066 0.00036 0.00003 -0.00010 0.00005 0.00051 0.00036 -0.00012 -0.00068 -0.00003 -0.00001 -0.00001 0.00006 -0.00002 0.00000 0.00010 -0.00023 0.00051 -0.00024 -0.00032 0.00032 -0.00022 -0.00004 -0.00002 0.00000 0.00051 0.00112 0.00064 0.00125 -0.00024 -0.00040 -0.00031 -0.00047 -0.00122 -0.00114 -0.00122 -0.00115 -0.00016 -0.00059 0.00066 0.00023 -0.00093 -0.00087 -0.00088 -0.00008 -0.00002 -0.00003 -0.00110 0.00328 0.00254 0.00185 0.00155 0.00179 0.00149 -0.00223 -0.00162 -0.00015 0.00001 0.00011 0.00051 0.00000 -0.00002 0.00001 0.00000 0.00021 -0.00035 0.00000 0.00003 -0.00005 -0.00001 -0.00000 0.00004 0.00000 -0.00004 0.00027 -0.00001 0.00000 0.00000 -0.00004 0.00005 0.00009 0.00006 -0.00012 -0.00011 0.00008 0.00125 -0.00022 -0.00003 -0.00001 0.00043 -0.00011 0.00003 -0.00002 0.00066 0.00036 0.00003 -0.00010 0.00005 0.00051 0.00036 -0.00012 -0.00068 -0.00003 -0.00001 -0.00001 0.00006 -0.00002 0.00000 0.00010 -0.00023 0.00051 -0.00024 -0.00032 0.00032 -0.00022 -0.00004 -0.00002 0.00000 0.00051 0.00112 0.00064 0.00125 -0.00024 -0.00040 -0.00031 -0.00047 -0.00122 -0.00114 -0.00122 -0.00115 -0.00016 -0.00059 0.00066 0.00023 -0.00093 -0.00087 -0.00088 -0.00008 -0.00002 -0.00003 -0.00110 0.00328 0.00254 0.00185 0.00155 0.00179 0.00149 -0.00223 -0.00162 1.95030 1.94167 1.93983 2.86845 2.85387 1.83073 1.84111 1.81652 3.32847 2.85216 1.81585 2.75766 1.86104 1.83797 1.81716 3.43241 1.81616 1.89304 3.07613 1.85191 1.83103 2.66204 2.70367 2.67465 1.91128 1.81552 1.87383 1.86331 1.82603 2.22113 2.12739 2.13086 1.97221 1.78842 1.90458 1.80551 1.85031 1.78416 2.13731 2.16167 1.90406 1.88916 2.01936 1.87179 1.80439 2.81334 1.94076 1.86233 1.94556 1.91367 1.90272 1.89796 2.96810 2.98802 3.04914 2.82000 2.97131 3.23034 3.14666 3.30147 3.26924 3.07194 2.29095 -0.47033 -2.01171 1.51019 -1.08726 -2.95993 0.86304 -1.00963 -1.03854 1.20507 -2.96006 -0.71645 1.23416 -0.57884 -2.93845 1.53173 -2.46621 -0.38004 1.68978 1.01294 3.09911 -1.11425 -2.03048 0.02321 -2.03957 1.63146 -0.33333 -2.29222 2.02617 -1.79104 0.24957 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000010 0.006328 0.001781 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.325755e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 809.3027382781 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) -0.0255255704 0.000000 1.032134 0.000000 1.027483 1.682006 0.000000 2.849485 1.968615 3.194040 0.000000 4.059177 3.392611 4.945789 2.943956 0.000000 4.043127 3.508544 4.880533 2.962428 0.974270 0.000000 2.525658 2.867950 2.988438 3.422001 3.847523 3.245145 0.000000 1.026459 1.622400 1.655007 2.941837 3.831568 3.585938 1.509484 0.000000 5.005313 4.293322 5.879098 3.621795 0.961258 1.553550 4.721556 4.789111 0.000000 3.186129 3.635729 3.700205 4.303935 4.219162 3.569552 0.960906 2.176001 5.043164 0.000000 2.538401 1.517645 3.046953 0.968792 2.708490 2.998090 3.651586 2.864260 3.427441 4.462361 0.000000 2.994905 2.062240 3.715209 1.533694 1.761240 2.217503 3.690261 3.130732 2.464283 4.371571 0.984849 0.000000 5.319210 5.720243 4.974130 5.690794 7.207331 6.469634 3.831963 4.631447 7.960299 4.110025 6.349592 6.748545 0.000000 5.029688 5.355699 4.867901 5.220709 6.450865 5.659265 3.198493 4.229545 7.167020 3.436420 5.889650 6.169864 0.972616 0.000000 6.254768 6.607947 5.902806 6.414951 7.920886 7.141219 4.686583 5.561312 8.620405 4.919078 7.136708 7.520394 0.961603 1.544914 0.000000 2.530490 3.042726 1.510201 4.079810 6.278394 6.133535 3.917791 2.926735 7.189857 4.625364 4.149697 4.955339 4.601811 4.789804 5.460461 0.000000 3.203004 3.573168 2.195770 4.522646 6.890941 6.833687 4.839894 3.766668 7.773988 5.568655 4.540154 5.424316 5.340366 5.605788 6.140752 0.961069 0.000000 2.965822 3.343471 2.067447 3.933086 6.298212 6.034660 3.754626 3.101630 7.180168 4.515121 4.235162 5.036924 3.802327 4.041389 4.610512 1.001774 1.590544 0.000000 3.929699 4.090631 3.297076 3.959509 6.371830 5.930229 3.799438 3.734027 7.165576 4.575881 4.587577 5.298874 2.762267 3.017220 3.408530 2.619022 3.114084 1.627680 0.000000 4.380099 4.670640 3.815561 4.611201 6.737416 6.181101 3.746304 3.989530 7.532438 4.375793 5.257377 5.867439 1.816329 2.234035 2.469299 3.179083 3.781029 2.234231 0.979993 0.000000 3.651936 3.629219 3.240578 3.175138 5.542110 5.078607 3.314200 3.373131 6.294995 4.161594 3.906145 4.543505 2.951860 2.895143 3.601260 2.994494 3.564170 2.126552 0.968938 1.529394 0.000000 3.457048 3.414943 3.840540 3.073201 3.620897 2.829138 1.459276 2.597788 4.341625 2.036817 3.622641 3.597783 3.645519 2.836050 4.327883 4.596180 5.448389 4.170895 3.672365 3.620643 2.929117 0.000000 4.602376 4.696710 4.799497 4.293059 4.904080 4.026986 2.366559 3.695457 5.528463 2.602401 4.949089 4.974932 2.781612 1.831770 3.266011 5.238028 6.103318 4.632140 3.766512 3.378591 3.172881 1.408690 0.000000 3.236056 2.934929 3.408100 2.063630 3.742555 3.182677 2.318776 2.720160 4.451272 3.182249 2.852582 3.126231 3.812606 3.232683 4.480311 3.981598 4.686220 3.461035 2.858409 3.142250 1.945064 1.430742 2.320857 0.000000 4.173665 3.917157 4.792428 3.318799 2.748998 1.801231 2.375874 3.390811 3.277882 2.650608 3.753943 3.364193 4.938256 4.050257 5.521687 5.770783 6.585225 5.438756 4.984215 4.996010 4.151794 1.415340 2.299356 2.313370 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:.5668,1.9946,1.1149;1.2043,1.9781,.3033;-.3273,2.4199,.8402;1.4792,1.0683,-1.4207;3.7367,-.249,-.066;3.085,-.9692,.0097;.1575,-.4889,1.3249;.3872,1.003,1.3102;4.5283,-.6312,-.4552;.2166,-1.0038,2.1341;2.043,1.6816,-.9262;2.8128,1.1254,-.6654;-3.3639,-1.4622,.1688;-2.4942,-1.8947,.2191;-3.9608,-2.1106,-.2157;-1.7156,2.8277,.4077;-1.925,3.6783,.0124;-2.1026,2.1086,-.1726;-2.4594,.819,-1.0994;-2.9653,.1055,-.6574;-1.6214,.3904,-1.3296;.2779,-1.3037,.1204;-.714,-2.3033,.0803;.1146,-.4194,-.9924;1.5518,-1.9143,.0331; 0.7953372 0.5767037 0.3945114 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= 1.63D-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= 337 336 336 336 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.029646290400 -860.029646290 1 8.574148053712e+02 -3.658984060582e+03 1.132262396213e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7787 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1439845617. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.80D-14 1.28D-09 XBig12= 3.54D+01 1.03D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.80D-14 1.28D-09 XBig12= 2.46D+00 1.86D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 2.38D-02 1.16D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 1.05D-04 8.96D-04. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 2.24D-07 3.14D-05. 51 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 2.60D-10 2.27D-06. 4 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 2.27D-13 4.09D-08. 1 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 2.23D-16 2.36D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 431 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 81.812 -0.635 78.121 -0.337 -1.186 65.684 91.336 -0.609 91.177 -0.196 -1.351 82.252 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4161S Tue Apr 25 03:10:44 2023 -24.65807 -24.64861 -24.64843 -19.19050 -19.14981 -19.14898 -19.14693 -19.14150 -19.13697 -19.12688 -6.86693 -1.20714 -1.16640 -1.16139 -1.09837 -1.04555 -1.03963 -1.03072 -1.02822 -1.02568 -1.01142 -0.60154 -0.59291 -0.59110 -0.56729 -0.56473 -0.55893 -0.55275 -0.54008 -0.52618 -0.51112 -0.50732 -0.46734 -0.44358 -0.43584 -0.43087 -0.42332 -0.42195 -0.41134 -0.40629 -0.40073 -0.39427 -0.38206 -0.37765 -0.37334 -0.34904 -0.34763 -0.34083 -0.33729 -0.33024 -0.32543 -0.01652 0.00553 0.01374 0.02214 0.04624 0.05399 0.07617 0.09122 0.09397 0.10099 0.10748 0.11301 0.12376 0.13393 0.13726 0.14378 0.14615 0.15513 0.16415 0.16597 0.17090 0.17564 0.18459 0.19138 0.19901 0.20372 0.20914 0.21812 0.22280 0.22714 0.23092 0.24053 0.24674 0.25046 0.25518 0.26146 0.26509 0.27780 0.28161 0.28335 0.29082 0.29225 0.29788 0.31557 0.31999 0.32259 0.32697 0.34489 0.35506 0.36198 0.36764 0.37394 0.37618 0.38467 0.40132 0.42585 0.43603 0.45150 0.47778 0.48524 0.49186 0.49396 0.50725 0.52272 0.52614 0.53266 0.54626 0.55606 0.56333 0.56979 0.57454 0.59704 0.61145 0.62087 0.62854 0.63921 0.64370 0.65550 0.69455 0.77020 0.90489 0.93069 0.94567 0.95492 0.96171 0.96940 0.97096 0.97753 0.99048 0.99289 0.99869 1.01558 1.02220 1.04391 1.05093 1.06283 1.07629 1.08095 1.08979 1.09568 1.10646 1.12300 1.17954 1.21641 1.23068 1.25112 1.25749 1.27198 1.28530 1.29907 1.30590 1.30979 1.32022 1.34308 1.35553 1.35904 1.36756 1.37344 1.37729 1.38373 1.40184 1.40544 1.41528 1.42505 1.42952 1.45570 1.45991 1.48324 1.48957 1.50119 1.50979 1.52553 1.54727 1.55354 1.57007 1.59147 1.60483 1.61501 1.65708 1.66403 1.66692 1.70117 1.71404 1.75965 1.76110 1.80083 1.81081 1.85630 1.88232 1.92530 1.98238 2.01163 2.02630 2.03831 2.04591 2.07025 2.12368 2.15895 2.18523 2.20834 2.22836 2.25609 2.26578 2.27795 2.31724 2.34319 2.36492 2.37394 2.39789 2.45559 2.46531 2.47185 2.48987 2.60606 2.61894 2.66102 2.66689 2.69024 2.70057 2.71921 2.74215 2.76366 2.84244 2.86371 3.06061 3.08378 3.08633 3.09104 3.11860 3.12362 3.13331 3.14411 3.15076 3.16006 3.18682 3.20312 3.20794 3.26638 3.28502 3.29704 3.31185 3.32614 3.32806 3.35478 3.49276 3.55035 3.65639 3.67129 3.69997 3.71500 3.74725 3.77936 3.80041 3.80183 3.81460 3.82772 3.83411 3.84977 3.85771 3.87045 3.87981 3.89213 3.89772 3.91441 3.91807 3.93026 3.95434 3.96093 4.08330 4.21570 4.24331 4.36124 4.65116 4.66089 4.94115 4.95175 4.97113 4.97426 5.00370 5.05902 5.11651 5.26032 5.32971 5.37308 5.37496 5.39390 5.43703 5.54767 5.59923 5.63591 5.64413 5.65158 5.66899 5.72140 5.77078 6.32238 6.33400 6.41097 6.41841 6.42203 6.46352 6.52772 6.62500 6.71125 14.54263 49.84423 49.86291 49.87399 49.88210 49.91878 49.92473 49.94134 66.82398 66.84538 66.86608 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 -0.660025 0.467850 0.505062 0.277736 -0.621915 0.299588 -0.806068 0.450187 0.288650 0.308206 -0.618738 0.386777 -0.608920 0.298630 0.274373 -0.709512 0.292645 0.417283 -0.609181 0.376306 0.261586 1.001904 -0.394292 -0.488777 -0.389357 -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 0.763075 -0.033676 -0.497862 0.045776 -0.035918 0.000416 0.028710 1.001904 -0.394292 -0.488777 -0.389357 0.00000 2.31562612e-01 2.59433152e-01 1.34609781e-04 8.18120166e+01 -6.35238060e-01 7.81210618e+01 -3.37203363e-01 -1.18576025e+00 6.56844673e+01 -7.2438 -2.6189 -0.0007 -0.0004 0.0013 2.9342 30.3129 44.4745 45.7274 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 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-0.000001026 0.000007687 0.000001391 -0.000007135 -0.000003576 -0.000000032 0.000000644 0.000002871 -0.000014177 -0.000004481 0.000000984 0.000001134 0.000004876 -0.000002200 -0.000008073 -0.000008979 0.000007216 0.000003995 -0.000002400 -0.000010068 0.000010695 0.000003988 0.000006644 -0.000006092 -0.000007765 -0.000001704 -0.000005344 0.000001604 0.000002239 -0.000001509 -0.000006082 0.000003846 0.000001631 0.000000433 -0.000001855 0.000003251 0.000002815 -0.000008151 -0.000003040 0.000003900 0.000009451 -0.000003725 -0.000001116 -0.000009264 -0.000004155 -0.000007110 0.000004587 0.000012423 0.000001720 -0.000001007 -0.000009628 0.000001384 -0.000003511 -0.000003768 0.000002217 -0.000004579 -0.000006000 0.000005547 0.000007908 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:1.0935,1.9157,-1.0039;1.4845,1.8803,-.0493;1.6494,1.3148,-1.6248;1.6431,.6844,1.5064;-.3233,2.4829,2.7575;-.9311,1.769,2.4927;-1.0781,.7018,-.5684;.1668,1.4846,-.9091;-.4768,2.6452,3.6924;-1.9522,.9951,-.8389;1.8567,1.6233,1.3994;1.2057,2.0744,1.9847;-1.0673,-2.8296,-2.0559;-1.5059,-2.379,-1.314;-1.3681,-3.7425,-2.0272;2.3041,.2711,-2.4982;3.2432,.2561,-2.702;2.0386,-.6395,-2.176;1.4816,-1.972,-1.4253;.6723,-2.3689,-1.8099;1.2004,-1.7047,-.5374;-1.1134,-.2594,.529;-1.8731,-1.3953,.187;.2411,-.645,.7816;-1.6492,.3168,1.7054; Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0935,1.9157,-1.0039;1.4845,1.8803,-.0493;1.6494,1.3148,-1.6248;1.6431,.6844,1.5064;-.3233,2.4829,2.7575;-.9311,1.769,2.4927;-1.0781,.7018,-.5684;.1668,1.4846,-.9091;-.4768,2.6452,3.6924;-1.9522,.9951,-.8389;1.8567,1.6233,1.3994;1.2057,2.0744,1.9847;-1.0673,-2.8296,-2.0559;-1.5059,-2.379,-1.314;-1.3681,-3.7425,-2.0272;2.3041,.2711,-2.4982;3.2432,.2561,-2.702;2.0386,-.6395,-2.176;1.4816,-1.972,-1.4253;.6723,-2.3689,-1.8099;1.2004,-1.7047,-.5374;-1.1134,-.2594,.529;-1.8731,-1.3953,.187;.2411,-.645,.7816;-1.6492,.3168,1.7054; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF1 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 7H2O-BF3/ CONF135 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 809.3027382781 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) -0.0255255704 0.000000 1.032134 0.000000 1.027483 1.682006 0.000000 2.849485 1.968615 3.194040 0.000000 4.059177 3.392611 4.945789 2.943956 0.000000 4.043127 3.508544 4.880533 2.962428 0.974270 0.000000 2.525658 2.867950 2.988438 3.422001 3.847523 3.245145 0.000000 1.026459 1.622400 1.655007 2.941837 3.831568 3.585938 1.509484 0.000000 5.005313 4.293322 5.879098 3.621795 0.961258 1.553550 4.721556 4.789111 0.000000 3.186129 3.635729 3.700205 4.303935 4.219162 3.569552 0.960906 2.176001 5.043164 0.000000 2.538401 1.517645 3.046953 0.968792 2.708490 2.998090 3.651586 2.864260 3.427441 4.462361 0.000000 2.994905 2.062240 3.715209 1.533694 1.761240 2.217503 3.690261 3.130732 2.464283 4.371571 0.984849 0.000000 5.319210 5.720243 4.974130 5.690794 7.207331 6.469634 3.831963 4.631447 7.960299 4.110025 6.349592 6.748545 0.000000 5.029688 5.355699 4.867901 5.220709 6.450865 5.659265 3.198493 4.229545 7.167020 3.436420 5.889650 6.169864 0.972616 0.000000 6.254768 6.607947 5.902806 6.414951 7.920886 7.141219 4.686583 5.561312 8.620405 4.919078 7.136708 7.520394 0.961603 1.544914 0.000000 2.530490 3.042726 1.510201 4.079810 6.278394 6.133535 3.917791 2.926735 7.189857 4.625364 4.149697 4.955339 4.601811 4.789804 5.460461 0.000000 3.203004 3.573168 2.195770 4.522646 6.890941 6.833687 4.839894 3.766668 7.773988 5.568655 4.540154 5.424316 5.340366 5.605788 6.140752 0.961069 0.000000 2.965822 3.343471 2.067447 3.933086 6.298212 6.034660 3.754626 3.101630 7.180168 4.515121 4.235162 5.036924 3.802327 4.041389 4.610512 1.001774 1.590544 0.000000 3.929699 4.090631 3.297076 3.959509 6.371830 5.930229 3.799438 3.734027 7.165576 4.575881 4.587577 5.298874 2.762267 3.017220 3.408530 2.619022 3.114084 1.627680 0.000000 4.380099 4.670640 3.815561 4.611201 6.737416 6.181101 3.746304 3.989530 7.532438 4.375793 5.257377 5.867439 1.816329 2.234035 2.469299 3.179083 3.781029 2.234231 0.979993 0.000000 3.651936 3.629219 3.240578 3.175138 5.542110 5.078607 3.314200 3.373131 6.294995 4.161594 3.906145 4.543505 2.951860 2.895143 3.601260 2.994494 3.564170 2.126552 0.968938 1.529394 0.000000 3.457048 3.414943 3.840540 3.073201 3.620897 2.829138 1.459276 2.597788 4.341625 2.036817 3.622641 3.597783 3.645519 2.836050 4.327883 4.596180 5.448389 4.170895 3.672365 3.620643 2.929117 0.000000 4.602376 4.696710 4.799497 4.293059 4.904080 4.026986 2.366559 3.695457 5.528463 2.602401 4.949089 4.974932 2.781612 1.831770 3.266011 5.238028 6.103318 4.632140 3.766512 3.378591 3.172881 1.408690 0.000000 3.236056 2.934929 3.408100 2.063630 3.742555 3.182677 2.318776 2.720160 4.451272 3.182249 2.852582 3.126231 3.812606 3.232683 4.480311 3.981598 4.686220 3.461035 2.858409 3.142250 1.945064 1.430742 2.320857 0.000000 4.173665 3.917157 4.792428 3.318799 2.748998 1.801231 2.375874 3.390811 3.277882 2.650608 3.753943 3.364193 4.938256 4.050257 5.521687 5.770783 6.585225 5.438756 4.984215 4.996010 4.151794 1.415340 2.299356 2.313370 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:.5668,1.9946,1.1149;1.2043,1.9781,.3033;-.3273,2.4199,.8402;1.4792,1.0683,-1.4207;3.7367,-.249,-.066;3.085,-.9692,.0097;.1575,-.4889,1.3249;.3872,1.003,1.3102;4.5283,-.6312,-.4552;.2166,-1.0038,2.1341;2.043,1.6816,-.9262;2.8128,1.1254,-.6654;-3.3639,-1.4622,.1688;-2.4942,-1.8947,.2191;-3.9608,-2.1106,-.2157;-1.7156,2.8277,.4077;-1.925,3.6783,.0124;-2.1026,2.1086,-.1726;-2.4594,.819,-1.0994;-2.9653,.1055,-.6574;-1.6214,.3904,-1.3296;.2779,-1.3037,.1204;-.714,-2.3033,.0803;.1146,-.4194,-.9924;1.5518,-1.9143,.0331; 0.7953372 0.5767037 0.3945114 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= 1.63D-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= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.029646290413 -860.029646290 1 8.574148031854e+02 -3.658984059885e+03 1.132262397702e+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. PT55.600S Tue Apr 25 03:10:51 2023 -24.65807 -24.64861 -24.64843 -19.19050 -19.14981 -19.14898 -19.14693 -19.14150 -19.13697 -19.12688 -6.86693 -1.20714 -1.16640 -1.16139 -1.09837 -1.04555 -1.03963 -1.03072 -1.02822 -1.02568 -1.01142 -0.60154 -0.59291 -0.59110 -0.56729 -0.56473 -0.55893 -0.55275 -0.54008 -0.52618 -0.51111 -0.50732 -0.46734 -0.44358 -0.43584 -0.43087 -0.42332 -0.42195 -0.41134 -0.40629 -0.40073 -0.39427 -0.38206 -0.37765 -0.37334 -0.34904 -0.34763 -0.34083 -0.33729 -0.33024 -0.32543 -0.01652 0.00553 0.01374 0.02214 0.04624 0.05399 0.07617 0.09122 0.09397 0.10099 0.10748 0.11301 0.12376 0.13393 0.13726 0.14378 0.14615 0.15513 0.16415 0.16597 0.17090 0.17564 0.18459 0.19138 0.19901 0.20372 0.20914 0.21812 0.22280 0.22714 0.23092 0.24053 0.24674 0.25046 0.25518 0.26146 0.26509 0.27780 0.28161 0.28335 0.29082 0.29225 0.29788 0.31557 0.31999 0.32259 0.32697 0.34489 0.35506 0.36198 0.36764 0.37394 0.37618 0.38467 0.40132 0.42585 0.43603 0.45150 0.47778 0.48524 0.49186 0.49396 0.50725 0.52272 0.52614 0.53266 0.54626 0.55606 0.56333 0.56979 0.57454 0.59704 0.61145 0.62087 0.62854 0.63921 0.64370 0.65550 0.69455 0.77020 0.90489 0.93069 0.94567 0.95492 0.96171 0.96940 0.97096 0.97753 0.99048 0.99289 0.99869 1.01558 1.02220 1.04391 1.05093 1.06283 1.07629 1.08095 1.08979 1.09568 1.10646 1.12300 1.17954 1.21641 1.23068 1.25112 1.25749 1.27198 1.28530 1.29907 1.30590 1.30979 1.32022 1.34308 1.35553 1.35904 1.36756 1.37344 1.37729 1.38373 1.40184 1.40544 1.41528 1.42505 1.42952 1.45570 1.45991 1.48324 1.48957 1.50119 1.50979 1.52553 1.54727 1.55354 1.57007 1.59147 1.60483 1.61501 1.65708 1.66403 1.66692 1.70117 1.71404 1.75965 1.76110 1.80083 1.81081 1.85630 1.88232 1.92530 1.98238 2.01163 2.02630 2.03831 2.04591 2.07025 2.12368 2.15895 2.18523 2.20834 2.22836 2.25609 2.26578 2.27795 2.31724 2.34319 2.36492 2.37394 2.39789 2.45559 2.46531 2.47185 2.48987 2.60606 2.61894 2.66102 2.66689 2.69024 2.70057 2.71921 2.74215 2.76366 2.84244 2.86371 3.06061 3.08378 3.08633 3.09104 3.11860 3.12362 3.13332 3.14411 3.15076 3.16006 3.18682 3.20312 3.20794 3.26638 3.28502 3.29704 3.31185 3.32614 3.32806 3.35478 3.49276 3.55035 3.65639 3.67129 3.69997 3.71500 3.74725 3.77936 3.80041 3.80183 3.81460 3.82772 3.83411 3.84977 3.85771 3.87045 3.87981 3.89213 3.89772 3.91441 3.91807 3.93026 3.95434 3.96093 4.08330 4.21570 4.24331 4.36124 4.65116 4.66089 4.94115 4.95175 4.97113 4.97426 5.00370 5.05902 5.11651 5.26032 5.32971 5.37308 5.37496 5.39390 5.43703 5.54767 5.59923 5.63591 5.64413 5.65158 5.66899 5.72140 5.77078 6.32238 6.33400 6.41097 6.41841 6.42203 6.46352 6.52772 6.62500 6.71125 14.54263 49.84423 49.86291 49.87399 49.88210 49.91878 49.92473 49.94134 66.82398 66.84538 66.86608 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 -0.660024 0.467850 0.505062 0.277736 -0.621914 0.299588 -0.806068 0.450187 0.288650 0.308206 -0.618738 0.386777 -0.608921 0.298630 0.274373 -0.709513 0.292645 0.417283 -0.609181 0.376306 0.261586 1.001904 -0.394292 -0.488777 -0.389357 -0.00000 0.5886 0.6594 0.0003 0.8839 -58.5697 -63.2242 -67.7320 -1.4069 -0.3465 -1.7656 4.6056 -0.0489 -4.5567 -1.4069 -0.3465 -1.7656 37.8554 32.7654 9.7816 -39.6169 -46.3859 -29.2027 9.4747 -16.6266 -4.7670 -0.1981 -1334.6084 -981.0790 -281.9631 10.1491 -44.4613 -55.1694 -14.8324 -7.5001 -16.9788 -381.5881 -381.7521 -257.5258 43.2913 33.0030 -2.3675 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 25-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF135 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0296463 RMSD=2.367e-09 Dipole=0.2042337,0.2708708,0.07645 Quadrupole=0.263641,-0.9656577,0.7020167,0.1064138,-1.3790535,3.4387126 PG=C01 [X(B1F3H14O7)] 0 1.093514711 1.9157142112 -1.0038524856 0 1.4845410106 1.8802622908 -0.0493143607 0 1.6493871367 1.3147633765 -1.6248077638 0 1.6431408348 0.6844331818 1.5064113642 0 -0.3233416476 2.4829394675 2.7574896694 0 -0.9311249404 1.7689991389 2.4927433594 0 -1.0780732308 0.7018259782 -0.5683857184 0 0.1668281519 1.4845609519 -0.9091013958 0 -0.4767508107 2.6452250597 3.6924475655 0 -1.952237253 0.9950549037 -0.8389294754 0 1.8566859083 1.6233169827 1.3993858554 0 1.2056892572 2.074416336 1.9847407026 0 -1.0672779393 -2.8296106567 -2.0559278083 0 -1.5059387868 -2.3789833565 -1.3139754825 0 -1.368143899 -3.7424816496 -2.0271682423 0 2.3041309761 0.2711372449 -2.4982268381 0 3.2432321072 0.2561026375 -2.7019809425 0 2.0386165407 -0.6394740149 -2.1759842509 0 1.4816322956 -1.9719932012 -1.4253165274 0 0.6723429201 -2.3689361775 -1.8098602075 0 1.2003947398 -1.7047376605 -0.5374421763 0 -1.1133702479 -0.2594228379 0.5289934576 0 -1.8731405887 -1.395286528 0.1869861066 0 0.2410673776 -0.6450282339 0.7816412253 0 -1.6492202727 0.3167812138 1.7054461044 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0935,1.9157,-1.0039;1.4845,1.8803,-.0493;1.6494,1.3148,-1.6248;1.6431,.6844,1.5064;-.3233,2.4829,2.7575;-.9311,1.769,2.4927;-1.0781,.7018,-.5684;.1668,1.4846,-.9091;-.4768,2.6452,3.6924;-1.9522,.9951,-.8389;1.8567,1.6233,1.3994;1.2057,2.0744,1.9847;-1.0673,-2.8296,-2.0559;-1.5059,-2.379,-1.314;-1.3681,-3.7425,-2.0272;2.3041,.2711,-2.4982;3.2432,.2561,-2.702;2.0386,-.6395,-2.176;1.4816,-1.972,-1.4253;.6723,-2.3689,-1.8099;1.2004,-1.7047,-.5374;-1.1134,-.2594,.529;-1.8731,-1.3953,.187;.2411,-.645,.7816;-1.6492,.3168,1.7054; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF1 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 7H2O-BF3/ CONF135 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 809.3027382781 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) -0.0255255704 0.000000 1.032134 0.000000 1.027483 1.682006 0.000000 2.849485 1.968615 3.194040 0.000000 4.059177 3.392611 4.945789 2.943956 0.000000 4.043127 3.508544 4.880533 2.962428 0.974270 0.000000 2.525658 2.867950 2.988438 3.422001 3.847523 3.245145 0.000000 1.026459 1.622400 1.655007 2.941837 3.831568 3.585938 1.509484 0.000000 5.005313 4.293322 5.879098 3.621795 0.961258 1.553550 4.721556 4.789111 0.000000 3.186129 3.635729 3.700205 4.303935 4.219162 3.569552 0.960906 2.176001 5.043164 0.000000 2.538401 1.517645 3.046953 0.968792 2.708490 2.998090 3.651586 2.864260 3.427441 4.462361 0.000000 2.994905 2.062240 3.715209 1.533694 1.761240 2.217503 3.690261 3.130732 2.464283 4.371571 0.984849 0.000000 5.319210 5.720243 4.974130 5.690794 7.207331 6.469634 3.831963 4.631447 7.960299 4.110025 6.349592 6.748545 0.000000 5.029688 5.355699 4.867901 5.220709 6.450865 5.659265 3.198493 4.229545 7.167020 3.436420 5.889650 6.169864 0.972616 0.000000 6.254768 6.607947 5.902806 6.414951 7.920886 7.141219 4.686583 5.561312 8.620405 4.919078 7.136708 7.520394 0.961603 1.544914 0.000000 2.530490 3.042726 1.510201 4.079810 6.278394 6.133535 3.917791 2.926735 7.189857 4.625364 4.149697 4.955339 4.601811 4.789804 5.460461 0.000000 3.203004 3.573168 2.195770 4.522646 6.890941 6.833687 4.839894 3.766668 7.773988 5.568655 4.540154 5.424316 5.340366 5.605788 6.140752 0.961069 0.000000 2.965822 3.343471 2.067447 3.933086 6.298212 6.034660 3.754626 3.101630 7.180168 4.515121 4.235162 5.036924 3.802327 4.041389 4.610512 1.001774 1.590544 0.000000 3.929699 4.090631 3.297076 3.959509 6.371830 5.930229 3.799438 3.734027 7.165576 4.575881 4.587577 5.298874 2.762267 3.017220 3.408530 2.619022 3.114084 1.627680 0.000000 4.380099 4.670640 3.815561 4.611201 6.737416 6.181101 3.746304 3.989530 7.532438 4.375793 5.257377 5.867439 1.816329 2.234035 2.469299 3.179083 3.781029 2.234231 0.979993 0.000000 3.651936 3.629219 3.240578 3.175138 5.542110 5.078607 3.314200 3.373131 6.294995 4.161594 3.906145 4.543505 2.951860 2.895143 3.601260 2.994494 3.564170 2.126552 0.968938 1.529394 0.000000 3.457048 3.414943 3.840540 3.073201 3.620897 2.829138 1.459276 2.597788 4.341625 2.036817 3.622641 3.597783 3.645519 2.836050 4.327883 4.596180 5.448389 4.170895 3.672365 3.620643 2.929117 0.000000 4.602376 4.696710 4.799497 4.293059 4.904080 4.026986 2.366559 3.695457 5.528463 2.602401 4.949089 4.974932 2.781612 1.831770 3.266011 5.238028 6.103318 4.632140 3.766512 3.378591 3.172881 1.408690 0.000000 3.236056 2.934929 3.408100 2.063630 3.742555 3.182677 2.318776 2.720160 4.451272 3.182249 2.852582 3.126231 3.812606 3.232683 4.480311 3.981598 4.686220 3.461035 2.858409 3.142250 1.945064 1.430742 2.320857 0.000000 4.173665 3.917157 4.792428 3.318799 2.748998 1.801231 2.375874 3.390811 3.277882 2.650608 3.753943 3.364193 4.938256 4.050257 5.521687 5.770783 6.585225 5.438756 4.984215 4.996010 4.151794 1.415340 2.299356 2.313370 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:.5668,1.9946,1.1149;1.2043,1.9781,.3033;-.3273,2.4199,.8402;1.4792,1.0683,-1.4207;3.7367,-.249,-.066;3.085,-.9692,.0097;.1575,-.4889,1.3249;.3872,1.003,1.3102;4.5283,-.6312,-.4552;.2166,-1.0038,2.1341;2.043,1.6816,-.9262;2.8128,1.1254,-.6654;-3.3639,-1.4622,.1688;-2.4942,-1.8947,.2191;-3.9608,-2.1106,-.2157;-1.7156,2.8277,.4077;-1.925,3.6783,.0124;-2.1026,2.1086,-.1726;-2.4594,.819,-1.0994;-2.9653,.1055,-.6574;-1.6214,.3904,-1.3296;.2779,-1.3037,.1204;-.714,-2.3033,.0803;.1146,-.4194,-.9924;1.5518,-1.9143,.0331; 0.7953372 0.5767037 0.3945114 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= 1.63D-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= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.029646290412 -860.029646290 1 8.574148031854e+02 -3.658984059885e+03 1.132262397702e+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 7.6311 162.47 0.0293 0.000 51 52 0.65093 51 53 -0.18174 -859.749209138 2 Singlet-A 7.7290 160.42 0.0216 0.000 49 52 0.46092 49 54 0.11786 50 52 0.46146 50 53 -0.18659 3 Singlet-A 7.7830 159.30 0.0342 0.000 49 52 0.49021 50 52 -0.41016 50 53 0.18975 51 52 -0.13143 4 Singlet-A 7.9075 156.79 0.0456 0.000 48 52 0.60482 48 53 0.33696 5 Singlet-A 8.1881 151.42 0.0245 0.000 47 52 0.66265 47 53 0.12748 47 54 -0.10994 6 Singlet-A 8.2161 150.90 0.0715 0.000 46 52 0.58339 46 53 -0.11566 46 54 -0.20460 46 55 -0.13906 47 52 -0.12147 50 53 0.10647 7 Singlet-A 8.2819 149.70 0.0064 0.000 46 52 0.19321 50 52 -0.27500 50 53 -0.33984 50 55 0.22341 51 52 0.17152 51 53 0.37067 51 55 -0.13289 8 Singlet-A 8.4167 147.31 0.0135 0.000 50 52 0.16036 50 53 0.38967 50 55 -0.15516 51 52 0.11337 51 53 0.50567 51 54 0.11946 9 Singlet-A 8.5071 145.74 0.0146 0.000 50 54 0.11994 51 53 -0.10538 51 54 0.63679 51 55 0.16615 10 Singlet-A 8.5839 144.44 0.0106 0.000 48 52 -0.35725 48 53 0.55512 48 55 0.16139 48 56 0.13961 11 Singlet-A 8.6163 143.90 0.0063 0.000 49 52 0.14739 49 53 0.50676 49 54 -0.40892 49 55 0.13117 51 55 0.10095 12 Singlet-A 8.7058 142.42 0.0026 0.000 45 52 -0.13309 49 53 0.45294 49 54 0.42449 49 55 -0.12649 50 54 0.22703 13 Singlet-A 8.7387 141.88 0.0022 0.000 49 54 -0.16967 50 54 0.60581 51 54 -0.15682 51 55 0.22256 14 Singlet-A 8.7562 141.60 0.0016 0.000 45 52 0.15896 46 52 -0.12202 49 54 0.18237 50 54 -0.15669 51 53 0.16376 51 54 -0.13435 51 55 0.55858 15 Singlet-A 8.8216 140.55 0.0240 0.000 45 52 0.65309 45 54 0.10273 50 54 0.12400 51 55 -0.15008 16 Singlet-A 8.8744 139.71 0.0089 0.000 46 52 0.23017 46 53 0.19114 46 54 0.35813 46 55 0.17928 46 56 -0.15716 49 55 -0.12940 50 53 0.19492 50 55 0.36987 17 Singlet-A 8.8956 139.38 0.0011 0.000 46 52 -0.16050 46 53 -0.12186 46 54 -0.27334 46 55 -0.14392 46 56 0.11068 50 53 0.27821 50 55 0.47071 18 Singlet-A 8.9329 138.80 0.0037 0.000 44 52 -0.15403 47 52 -0.13651 47 53 0.64630 47 55 0.14440 19 Singlet-A 8.9951 137.83 0.0033 0.000 44 52 0.64568 47 53 0.15655 48 54 0.12153 49 55 -0.11123 20 Singlet-A 9.0567 136.90 0.0041 0.000 44 52 -0.11636 48 54 0.67635 PT3725.700S Tue Apr 25 03:18:38 2023 -24.65807 -24.64861 -24.64843 -19.19050 -19.14981 -19.14898 -19.14693 -19.14150 -19.13697 -19.12688 -6.86693 -1.20714 -1.16640 -1.16139 -1.09837 -1.04555 -1.03963 -1.03072 -1.02822 -1.02568 -1.01142 -0.60154 -0.59291 -0.59110 -0.56729 -0.56473 -0.55893 -0.55275 -0.54008 -0.52618 -0.51111 -0.50732 -0.46734 -0.44358 -0.43584 -0.43087 -0.42332 -0.42195 -0.41134 -0.40629 -0.40073 -0.39427 -0.38206 -0.37765 -0.37334 -0.34904 -0.34763 -0.34083 -0.33729 -0.33024 -0.32543 -0.01652 0.00553 0.01374 0.02214 0.04624 0.05399 0.07617 0.09122 0.09397 0.10099 0.10748 0.11301 0.12376 0.13393 0.13726 0.14378 0.14615 0.15513 0.16415 0.16597 0.17090 0.17564 0.18459 0.19138 0.19901 0.20372 0.20914 0.21812 0.22280 0.22714 0.23092 0.24053 0.24674 0.25046 0.25518 0.26146 0.26509 0.27780 0.28161 0.28335 0.29082 0.29225 0.29788 0.31557 0.31999 0.32259 0.32697 0.34489 0.35506 0.36198 0.36764 0.37394 0.37618 0.38467 0.40132 0.42585 0.43603 0.45150 0.47778 0.48524 0.49186 0.49396 0.50725 0.52272 0.52614 0.53266 0.54626 0.55606 0.56333 0.56979 0.57454 0.59704 0.61145 0.62087 0.62854 0.63921 0.64370 0.65550 0.69455 0.77020 0.90489 0.93069 0.94567 0.95492 0.96171 0.96940 0.97096 0.97753 0.99048 0.99289 0.99869 1.01558 1.02220 1.04391 1.05093 1.06283 1.07629 1.08095 1.08979 1.09568 1.10646 1.12300 1.17954 1.21641 1.23068 1.25112 1.25749 1.27198 1.28530 1.29907 1.30590 1.30979 1.32022 1.34308 1.35553 1.35904 1.36756 1.37344 1.37729 1.38373 1.40184 1.40544 1.41528 1.42505 1.42952 1.45570 1.45991 1.48324 1.48957 1.50119 1.50979 1.52553 1.54727 1.55354 1.57007 1.59147 1.60483 1.61501 1.65708 1.66403 1.66692 1.70117 1.71404 1.75965 1.76110 1.80083 1.81081 1.85630 1.88232 1.92530 1.98238 2.01163 2.02630 2.03831 2.04591 2.07025 2.12368 2.15895 2.18523 2.20834 2.22836 2.25609 2.26578 2.27795 2.31724 2.34319 2.36492 2.37394 2.39789 2.45559 2.46531 2.47185 2.48987 2.60606 2.61894 2.66102 2.66689 2.69024 2.70057 2.71921 2.74215 2.76366 2.84244 2.86371 3.06061 3.08378 3.08633 3.09104 3.11860 3.12362 3.13332 3.14411 3.15076 3.16006 3.18682 3.20312 3.20794 3.26638 3.28502 3.29704 3.31185 3.32614 3.32806 3.35478 3.49276 3.55035 3.65639 3.67129 3.69997 3.71500 3.74725 3.77936 3.80041 3.80183 3.81460 3.82772 3.83411 3.84977 3.85771 3.87045 3.87981 3.89213 3.89772 3.91441 3.91807 3.93026 3.95434 3.96093 4.08330 4.21570 4.24331 4.36124 4.65116 4.66089 4.94115 4.95175 4.97113 4.97426 5.00370 5.05902 5.11651 5.26032 5.32971 5.37308 5.37496 5.39390 5.43703 5.54767 5.59923 5.63591 5.64413 5.65158 5.66899 5.72140 5.77078 6.32238 6.33400 6.41097 6.41841 6.42203 6.46352 6.52772 6.62500 6.71125 14.54263 49.84423 49.86291 49.87399 49.88210 49.91878 49.92473 49.94134 66.82398 66.84538 66.86608 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 -0.660024 0.467850 0.505062 0.277736 -0.621914 0.299588 -0.806068 0.450187 0.288650 0.308206 -0.618738 0.386777 -0.608921 0.298630 0.274373 -0.709513 0.292645 0.417283 -0.609181 0.376306 0.261586 1.001904 -0.394292 -0.488777 -0.389357 -0.00000 0.5886 0.6594 0.0003 0.8839 -58.5697 -63.2242 -67.7320 -1.4069 -0.3465 -1.7656 4.6056 -0.0489 -4.5567 -1.4069 -0.3465 -1.7656 37.8554 32.7654 9.7816 -39.6169 -46.3859 -29.2027 9.4747 -16.6266 -4.7670 -0.1981 -1334.6084 -981.0790 -281.9631 10.1491 -44.4613 -55.1694 -14.8324 -7.5001 -16.9788 -381.5881 -381.7521 -257.5258 43.2913 33.0030 -2.3675 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 25-Apr-2023 0 Electronic spectrum 7H2O-BF3/CONF135 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0296463 RMSD=2.367e-09 PG=C01 [X(B1F3H14O7)] 0 1.093514711 1.9157142112 -1.0038524856 0 1.4845410106 1.8802622908 -0.0493143607 0 1.6493871367 1.3147633765 -1.6248077638 0 1.6431408348 0.6844331818 1.5064113642 0 -0.3233416476 2.4829394675 2.7574896694 0 -0.9311249404 1.7689991389 2.4927433594 0 -1.0780732308 0.7018259782 -0.5683857184 0 0.1668281519 1.4845609519 -0.9091013958 0 -0.4767508107 2.6452250597 3.6924475655 0 -1.952237253 0.9950549037 -0.8389294754 0 1.8566859083 1.6233169827 1.3993858554 0 1.2056892572 2.074416336 1.9847407026 0 -1.0672779393 -2.8296106567 -2.0559278083 0 -1.5059387868 -2.3789833565 -1.3139754825 0 -1.368143899 -3.7424816496 -2.0271682423 0 2.3041309761 0.2711372449 -2.4982268381 0 3.2432321072 0.2561026375 -2.7019809425 0 2.0386165407 -0.6394740149 -2.1759842509 0 1.4816322956 -1.9719932012 -1.4253165274 0 0.6723429201 -2.3689361775 -1.8098602075 0 1.2003947398 -1.7047376605 -0.5374421763 0 -1.1133702479 -0.2594228379 0.5289934576 0 -1.8731405887 -1.395286528 0.1869861066 0 0.2410673776 -0.6450282339 0.7816412253 0 -1.6492202727 0.3167812138 1.7054461044 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0935,1.9157,-1.0039;1.4845,1.8803,-.0493;1.6494,1.3148,-1.6248;1.6431,.6844,1.5064;-.3233,2.4829,2.7575;-.9311,1.769,2.4927;-1.0781,.7018,-.5684;.1668,1.4846,-.9091;-.4768,2.6452,3.6924;-1.9522,.9951,-.8389;1.8567,1.6233,1.3994;1.2057,2.0744,1.9847;-1.0673,-2.8296,-2.0559;-1.5059,-2.379,-1.314;-1.3681,-3.7425,-2.0272;2.3041,.2711,-2.4982;3.2432,.2561,-2.702;2.0386,-.6395,-2.176;1.4816,-1.972,-1.4253;.6723,-2.3689,-1.8099;1.2004,-1.7047,-.5374;-1.1134,-.2594,.529;-1.8731,-1.3953,.187;.2411,-.645,.7816;-1.6492,.3168,1.7054; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF1 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 7H2O-BF3/ CONF135 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 621 A 555 A 555 792 621 51 51 809.3027382781 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) -0.0255255704 0.000000 1.032134 0.000000 1.027483 1.682006 0.000000 2.849485 1.968615 3.194040 0.000000 4.059177 3.392611 4.945789 2.943956 0.000000 4.043127 3.508544 4.880533 2.962428 0.974270 0.000000 2.525658 2.867950 2.988438 3.422001 3.847523 3.245145 0.000000 1.026459 1.622400 1.655007 2.941837 3.831568 3.585938 1.509484 0.000000 5.005313 4.293322 5.879098 3.621795 0.961258 1.553550 4.721556 4.789111 0.000000 3.186129 3.635729 3.700205 4.303935 4.219162 3.569552 0.960906 2.176001 5.043164 0.000000 2.538401 1.517645 3.046953 0.968792 2.708490 2.998090 3.651586 2.864260 3.427441 4.462361 0.000000 2.994905 2.062240 3.715209 1.533694 1.761240 2.217503 3.690261 3.130732 2.464283 4.371571 0.984849 0.000000 5.319210 5.720243 4.974130 5.690794 7.207331 6.469634 3.831963 4.631447 7.960299 4.110025 6.349592 6.748545 0.000000 5.029688 5.355699 4.867901 5.220709 6.450865 5.659265 3.198493 4.229545 7.167020 3.436420 5.889650 6.169864 0.972616 0.000000 6.254768 6.607947 5.902806 6.414951 7.920886 7.141219 4.686583 5.561312 8.620405 4.919078 7.136708 7.520394 0.961603 1.544914 0.000000 2.530490 3.042726 1.510201 4.079810 6.278394 6.133535 3.917791 2.926735 7.189857 4.625364 4.149697 4.955339 4.601811 4.789804 5.460461 0.000000 3.203004 3.573168 2.195770 4.522646 6.890941 6.833687 4.839894 3.766668 7.773988 5.568655 4.540154 5.424316 5.340366 5.605788 6.140752 0.961069 0.000000 2.965822 3.343471 2.067447 3.933086 6.298212 6.034660 3.754626 3.101630 7.180168 4.515121 4.235162 5.036924 3.802327 4.041389 4.610512 1.001774 1.590544 0.000000 3.929699 4.090631 3.297076 3.959509 6.371830 5.930229 3.799438 3.734027 7.165576 4.575881 4.587577 5.298874 2.762267 3.017220 3.408530 2.619022 3.114084 1.627680 0.000000 4.380099 4.670640 3.815561 4.611201 6.737416 6.181101 3.746304 3.989530 7.532438 4.375793 5.257377 5.867439 1.816329 2.234035 2.469299 3.179083 3.781029 2.234231 0.979993 0.000000 3.651936 3.629219 3.240578 3.175138 5.542110 5.078607 3.314200 3.373131 6.294995 4.161594 3.906145 4.543505 2.951860 2.895143 3.601260 2.994494 3.564170 2.126552 0.968938 1.529394 0.000000 3.457048 3.414943 3.840540 3.073201 3.620897 2.829138 1.459276 2.597788 4.341625 2.036817 3.622641 3.597783 3.645519 2.836050 4.327883 4.596180 5.448389 4.170895 3.672365 3.620643 2.929117 0.000000 4.602376 4.696710 4.799497 4.293059 4.904080 4.026986 2.366559 3.695457 5.528463 2.602401 4.949089 4.974932 2.781612 1.831770 3.266011 5.238028 6.103318 4.632140 3.766512 3.378591 3.172881 1.408690 0.000000 3.236056 2.934929 3.408100 2.063630 3.742555 3.182677 2.318776 2.720160 4.451272 3.182249 2.852582 3.126231 3.812606 3.232683 4.480311 3.981598 4.686220 3.461035 2.858409 3.142250 1.945064 1.430742 2.320857 0.000000 4.173665 3.917157 4.792428 3.318799 2.748998 1.801231 2.375874 3.390811 3.277882 2.650608 3.753943 3.364193 4.938256 4.050257 5.521687 5.770783 6.585225 5.438756 4.984215 4.996010 4.151794 1.415340 2.299356 2.313370 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:.5668,1.9946,1.1149;1.2043,1.9781,.3033;-.3273,2.4199,.8402;1.4792,1.0683,-1.4207;3.7367,-.249,-.066;3.085,-.9692,.0097;.1575,-.4889,1.3249;.3872,1.003,1.3102;4.5283,-.6312,-.4552;.2166,-1.0038,2.1341;2.043,1.6816,-.9262;2.8128,1.1254,-.6654;-3.3639,-1.4622,.1688;-2.4942,-1.8947,.2191;-3.9608,-2.1106,-.2157;-1.7156,2.8277,.4077;-1.925,3.6783,.0124;-2.1026,2.1086,-.1726;-2.4594,.819,-1.0994;-2.9653,.1055,-.6574;-1.6214,.3904,-1.3296;.2779,-1.3037,.1204;-.714,-2.3033,.0803;.1146,-.4194,-.9924;1.5518,-1.9143,.0331; 0.7953372 0.5767037 0.3945114 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 555 RedAO= T EigKep= 4.43D-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= 611 611 611 611 611 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.035279160068 -860.073798111831 -0.038518951763 -860.073994516164 -0.000196404333 -860.074268124654 -0.000273608490 -860.074283756637 -0.000015631984 -860.074284998493 -0.000001241856 -860.074285057197 -0.000000058704 -860.074285069377 -0.000000012179 -860.074285069489 -0.000000000113 -860.074285069521 -0.000000000032 -860.074285070 10 8.572771875178e+02 -3.659198750851e+03 1.132570065556e+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. PT1514.900S Tue Apr 25 03:21:48 2023 -24.65395 -24.64554 -24.64534 -19.18890 -19.14878 -19.14834 -19.14515 -19.13789 -19.13555 -19.12590 -6.85504 -1.20180 -1.16162 -1.15701 -1.09578 -1.04294 -1.03754 -1.02770 -1.02542 -1.02144 -1.00909 -0.59890 -0.58859 -0.58750 -0.56394 -0.56268 -0.55587 -0.54983 -0.53720 -0.52259 -0.50679 -0.50281 -0.46555 -0.44200 -0.43447 -0.42833 -0.42180 -0.41964 -0.41029 -0.40477 -0.39886 -0.39246 -0.38115 -0.37547 -0.37078 -0.34899 -0.34718 -0.33977 -0.33522 -0.32961 -0.32488 -0.01622 0.00579 0.01336 0.02129 0.04544 0.05298 0.07487 0.08972 0.09307 0.10000 0.10634 0.11139 0.12281 0.13213 0.13494 0.14131 0.14366 0.15441 0.16200 0.16424 0.16776 0.17140 0.18242 0.18795 0.19487 0.19759 0.20490 0.21470 0.21963 0.22261 0.22784 0.23642 0.23854 0.24447 0.24948 0.25469 0.25915 0.26804 0.27428 0.27526 0.28340 0.28821 0.29482 0.30306 0.30380 0.31245 0.32097 0.32996 0.33469 0.34694 0.35492 0.36866 0.37033 0.37417 0.39177 0.40559 0.41572 0.42764 0.43335 0.44352 0.46323 0.46564 0.47076 0.48108 0.48244 0.48790 0.50133 0.50871 0.51726 0.52191 0.53240 0.53934 0.55208 0.55636 0.55702 0.57208 0.58980 0.60227 0.60516 0.61663 0.62857 0.63802 0.64494 0.66028 0.66900 0.68314 0.69412 0.70030 0.70373 0.71450 0.72685 0.74112 0.74552 0.76389 0.77663 0.79270 0.79455 0.81063 0.82755 0.83012 0.83712 0.84563 0.86074 0.87625 0.88377 0.88658 0.89761 0.90632 0.91114 0.92425 0.92672 0.93275 0.95751 0.96745 0.97249 0.98254 0.98939 1.00218 1.00449 1.01109 1.01396 1.02606 1.03924 1.04073 1.05524 1.06017 1.06516 1.08216 1.08652 1.09370 1.10346 1.11361 1.12285 1.12990 1.14026 1.14516 1.15314 1.15971 1.16225 1.17291 1.17919 1.19014 1.19736 1.20438 1.21662 1.23400 1.24011 1.24753 1.26135 1.26927 1.28519 1.28942 1.29579 1.30415 1.32661 1.33769 1.34490 1.34890 1.35339 1.36125 1.37020 1.38762 1.39304 1.40775 1.41182 1.42224 1.43971 1.44690 1.46338 1.46864 1.47770 1.48509 1.49989 1.51026 1.51265 1.53111 1.53452 1.54423 1.54983 1.56876 1.59323 1.60356 1.61128 1.62497 1.63465 1.65343 1.65910 1.66992 1.68212 1.70463 1.72110 1.73365 1.74600 1.75914 1.77303 1.78752 1.79794 1.81817 1.82582 1.84950 1.88313 1.90407 1.91279 1.93517 1.96135 1.98326 2.00243 2.02850 2.06195 2.10549 2.12004 2.15285 2.18048 2.21181 2.22023 2.24602 2.27300 2.28614 2.30120 2.32368 2.34195 2.39281 2.48481 2.57066 2.63210 2.65764 2.69874 2.71199 2.73461 2.74649 2.75154 2.77765 2.77805 2.79550 2.80143 2.83434 2.84165 2.88409 2.91291 2.91820 2.94785 2.97468 2.99000 3.04224 3.11640 3.13014 3.15720 3.16198 3.18247 3.19904 3.22051 3.25381 3.26507 3.28499 3.31117 3.31795 3.32597 3.33619 3.34941 3.36123 3.36906 3.37349 3.38210 3.39916 3.40929 3.43286 3.44480 3.44909 3.46536 3.46804 3.47732 3.49565 3.52014 3.54698 3.55098 3.56386 3.57342 3.60312 3.66331 3.69703 3.75231 3.77141 3.78637 3.85439 3.89976 3.90318 3.94461 3.98023 3.99395 3.99963 4.04945 4.06370 4.08177 4.09620 4.10354 4.11436 4.14905 4.16794 4.20710 4.21024 4.21873 4.24080 4.28192 4.30406 4.32677 4.33282 4.33501 4.35100 4.37388 4.60283 4.61969 4.63006 4.63952 4.65964 4.67619 4.68584 4.69770 4.70808 4.72384 4.73751 4.74306 4.75333 4.77019 4.77203 4.79237 4.81193 4.83103 4.86978 4.87763 4.88826 4.90450 4.92273 4.94163 4.96296 4.96679 4.98441 5.00020 5.04723 5.05560 5.07421 5.08952 5.09151 5.10243 5.10765 5.13040 5.13612 5.14578 5.15052 5.16619 5.17376 5.18585 5.19876 5.20713 5.22932 5.23836 5.25793 5.27049 5.27295 5.29772 5.29914 5.31075 5.32231 5.35434 5.36881 5.39184 5.40271 5.42707 5.43226 5.43749 5.44683 5.45302 5.46388 5.47727 5.48587 5.49797 5.52318 5.53769 5.55520 5.56740 5.57818 5.58450 5.59246 5.60186 5.63179 5.63299 5.66530 5.67149 5.73153 5.74520 5.75801 5.78069 5.78169 5.78912 5.83292 5.84998 5.89046 5.90211 5.94586 6.07393 6.43098 6.51094 6.52627 6.54164 6.57880 6.64513 6.64759 6.65151 6.65692 6.67656 6.67950 6.70046 6.71239 6.74497 6.75251 6.77010 6.81828 6.86005 6.86849 6.90268 6.92252 6.95688 6.96136 6.96908 6.99061 7.00882 7.02340 7.03180 7.03866 7.06316 7.08167 7.08829 7.10178 7.14895 7.16244 7.23529 7.35029 7.38006 7.39282 7.45604 7.47129 7.66429 8.05353 8.07825 14.34142 14.35167 14.35595 14.37615 14.37996 14.38528 14.39172 14.40179 14.40453 14.41191 14.42097 14.42836 14.43472 14.43674 14.44714 14.45770 14.46432 14.47214 14.47675 14.47940 14.54326 14.64932 14.65189 14.66238 14.66474 14.67097 14.69792 14.82693 14.86487 14.99201 15.01204 15.05545 15.06303 15.07445 15.08816 16.04194 19.34951 19.36052 19.36861 19.38434 19.39365 19.40374 19.40548 19.42881 19.48244 19.48970 19.52779 19.58497 19.61825 19.63202 19.67373 49.97752 49.99463 50.00069 50.02782 50.04040 50.04979 50.16782 66.99069 67.07058 67.07886 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 -0.809368 0.565832 0.563063 0.279500 -0.634846 0.370211 -0.871547 0.532733 0.243240 0.243983 -0.666065 0.394989 -0.632418 0.369088 0.238927 -0.740276 0.241307 0.500399 -0.677396 0.390748 0.293949 1.222340 -0.467802 -0.418704 -0.531886 -0.00000 0.5390 0.9184 0.0909 1.0687 -57.9173 -62.6619 -67.1913 -1.2586 -0.3498 -1.6080 4.6728 -0.0717 -4.6012 -1.2586 -0.3498 -1.6080 35.7409 33.5345 9.6103 -37.6699 -42.8885 -27.6802 8.9391 -15.5111 -4.4160 -0.2393 -1325.4104 -976.6906 -280.7724 13.3907 -42.7263 -54.6413 -13.0007 -6.8566 -16.2875 -382.4573 -378.4759 -254.5937 41.7836 31.3405 -2.5680 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF135 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0742851 RMSD=2.388e-09 Dipole=0.2713353,0.3211468,0.0057284 Quadrupole=0.1249967,-0.8351946,0.710198,0.2015834,-1.3553873,3.4312448 PG=C01 [X(B1F3H14O7)] 0 1.093514711 1.9157142112 -1.0038524856 0 1.4845410106 1.8802622908 -0.0493143607 0 1.6493871367 1.3147633765 -1.6248077638 0 1.6431408348 0.6844331818 1.5064113642 0 -0.3233416476 2.4829394675 2.7574896694 0 -0.9311249404 1.7689991389 2.4927433594 0 -1.0780732308 0.7018259782 -0.5683857184 0 0.1668281519 1.4845609519 -0.9091013958 0 -0.4767508107 2.6452250597 3.6924475655 0 -1.952237253 0.9950549037 -0.8389294754 0 1.8566859083 1.6233169827 1.3993858554 0 1.2056892572 2.074416336 1.9847407026 0 -1.0672779393 -2.8296106567 -2.0559278083 0 -1.5059387868 -2.3789833565 -1.3139754825 0 -1.368143899 -3.7424816496 -2.0271682423 0 2.3041309761 0.2711372449 -2.4982268381 0 3.2432321072 0.2561026375 -2.7019809425 0 2.0386165407 -0.6394740149 -2.1759842509 0 1.4816322956 -1.9719932012 -1.4253165274 0 0.6723429201 -2.3689361775 -1.8098602075 0 1.2003947398 -1.7047376605 -0.5374421763 0 -1.1133702479 -0.2594228379 0.5289934576 0 -1.8731405887 -1.395286528 0.1869861066 0 0.2410673776 -0.6450282339 0.7816412253 0 -1.6492202727 0.3167812138 1.7054461044