Gaussian 16 GINC-VELLON LAMSABHI Optimization 7H2O-BF3/ CONF54 water EM64L-G16RevC.01 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 25 25 51 51 326 (5D, 7F) 6-311+G(d,p) 69 69 C1[X(BF3H14O7)] C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 179.80200959999996 0 1 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7256,1.8635,.8848;1.6415,1.4325,1.1749;.795,2.0534,-.1241;3.5955,1.3795,1.1189;2.7124,-1.4268,.1829;1.9727,-1.8056,.706;-1.1267,.0641,1.1084;-.0023,1.165,.9881;2.2831,-1.1436,-.6423;-1.5959,.2596,1.9265;2.9021,.8386,1.5142;2.9076,-.0196,1.0019;.5141,-2.281,1.5946;.12,-2.9466,1.0221;-.0494,-1.4984,1.4693;.9057,2.1871,-1.6293;.9854,1.2408,-1.888;.0323,2.4535,-1.9417;1.1035,-.5027,-2.013;.2512,-.8252,-1.6911;1.1766,-.8397,-2.9125;-2.0479,-.1369,-.0174;-2.0956,.9953,-.8403;-1.5696,-1.2168,-.7912;-3.3344,-.4273,.4418; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071868/Gau-9417.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071868/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF54 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 7H2O-BF3/ CONF54 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 3 4 5 5 5 6 7 7 7 11 13 13 16 16 17 19 19 22 22 22 2 3 8 11 16 11 6 9 12 13 8 10 22 12 14 15 17 18 19 20 21 23 24 25 1.053 1.029 1.0141 1.4342 1.5152 0.9642 0.982 0.9723 1.6399 1.7728 1.5782 0.9632 1.4685 0.9995 0.9623 0.9725 0.9843 0.9651 1.752 0.9665 0.9633 1.4005 1.412 1.3965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 3 6 6 9 8 8 10 2 2 4 6 6 14 3 3 17 17 17 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 12 12 10 22 22 4 12 12 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 106.6818 108.3289 105.9828 103.4099 98.893 103.0863 105.6792 118.9488 111.9185 107.6218 103.832 105.5242 102.9598 101.3275 104.0432 100.4974 106.2487 104.6919 104.4064 114.8268 105.1362 111.1688 108.2007 110.7531 107.9246 109.2657 109.4655 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 1 1 5 1 5 16 1 1 5 1 5 16 2 3 6 8 12 17 2 3 6 8 12 17 11 16 13 7 11 19 11 16 13 7 11 19 9 4 1 5 7 2 9 4 1 5 7 2 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 178.2989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.7324 172.4222 179.1307 172.8457 169.3249 178.3281 174.1772 177.316 181.3244 179.4511 176.5876 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 9 9 12 12 8 8 8 10 10 10 3 3 18 18 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 7 7 16 16 16 16 7 7 7 7 11 11 11 11 16 16 16 16 11 11 11 11 13 13 13 13 22 22 22 22 22 22 19 19 19 19 10 22 10 22 4 12 4 12 17 18 17 18 2 4 2 4 14 15 14 15 23 24 25 23 24 25 20 21 20 21 101.7005 -131.3392 -144.5682 -17.6079 46.6832 -64.425 159.8727 48.7645 63.289 171.4676 -50.4706 57.708 -66.0856 -178.8 39.2286 -73.4859 56.7054 -50.0819 161.1726 54.3853 -21.4881 96.8547 -143.1639 102.2551 -139.4022 -19.4208 63.3201 178.7106 -44.7961 70.5944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 508 337 808.1437384500 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= 1.18D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 35 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00189 0.00236 0.00301 0.00310 0.00406 0.00694 0.00784 0.01263 0.01432 0.02057 0.02224 0.02675 0.02913 0.03145 0.03355 0.03613 0.04108 0.04233 0.04670 0.04813 0.05762 0.05933 0.06107 0.06346 0.06804 0.07006 0.07685 0.08191 0.08491 0.09194 0.09536 0.10378 0.10707 0.11272 0.11635 0.12216 0.12737 0.13790 0.15446 0.15539 0.16049 0.17727 0.18227 0.24121 0.25077 0.26049 0.26162 0.34891 0.40257 0.40695 0.41711 0.44513 0.45547 0.46806 0.48226 0.49974 0.50999 0.52658 0.52906 0.54325 0.54545 0.54775 0.54865 0.55158 0.55317 0.69363 1.38243 1.54573 2.66207 -1.33343716e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 1.94910 1.93723 1.92127 2.86822 2.91529 1.82526 1.85764 1.84697 3.22654 3.39748 2.98040 1.82512 2.76332 1.87841 1.82420 1.85271 1.86323 1.82582 3.32405 1.84298 1.82523 2.67258 2.70394 2.66419 1.86758 1.89078 1.87225 1.82177 1.71864 1.80921 1.87173 2.02004 1.94390 1.92897 1.79060 1.85208 1.92079 1.76030 1.82925 1.75469 1.91289 1.84116 1.77343 2.04806 1.84559 1.94771 1.88078 1.93879 1.88486 1.90765 1.90262 3.08789 3.08266 3.00516 3.14564 2.96913 2.91918 3.16100 3.06814 3.18516 3.16586 3.12503 3.08077 1.87871 -2.22603 -2.39645 -0.21800 0.84069 -1.12151 2.83760 0.87540 1.14539 3.07244 -0.85481 1.07223 -1.17704 3.09020 0.67426 -1.34168 1.20224 -0.71970 3.03492 1.11298 -0.57953 1.48699 -2.71317 1.56420 -2.65247 -0.56944 1.08402 3.10102 -0.86383 1.15318 0.00002 -0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00002 -0.00002 -0.00000 0.00001 0.00002 0.00002 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00004 0.00002 0.00003 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00005 -0.00003 -0.00002 -0.00017 0.00021 0.00001 -0.00000 0.00001 -0.00020 0.00013 0.00009 0.00001 -0.00002 0.00003 -0.00002 0.00004 -0.00001 -0.00001 -0.00021 -0.00002 -0.00001 0.00001 0.00002 0.00001 -0.00005 0.00009 -0.00009 -0.00006 -0.00033 0.00034 0.00047 0.00017 -0.00017 0.00024 -0.00029 0.00001 0.00048 -0.00017 0.00007 -0.00009 -0.00016 0.00001 0.00033 -0.00002 0.00007 -0.00004 0.00008 -0.00003 -0.00001 0.00004 -0.00004 0.00018 0.00014 0.00049 0.00026 -0.00006 0.00008 0.00010 0.00002 -0.00009 -0.00008 0.00026 0.00001 -0.00024 -0.00002 -0.00021 0.00001 0.00005 0.00004 0.00002 0.00001 0.00026 0.00018 0.00020 0.00012 -0.00014 -0.00020 -0.00024 -0.00030 0.00061 0.00042 0.00096 0.00077 -0.00042 -0.00041 -0.00042 0.00022 0.00023 0.00022 0.00053 0.00089 0.00072 0.00108 -0.00002 -0.00002 0.00006 0.00001 -0.00003 0.00000 -0.00002 0.00001 0.00006 0.00022 -0.00020 0.00001 -0.00004 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00035 -0.00002 -0.00001 0.00001 0.00003 0.00002 0.00009 0.00005 -0.00007 -0.00005 -0.00015 0.00007 -0.00012 0.00006 -0.00003 0.00014 -0.00017 0.00003 0.00046 0.00017 0.00007 0.00006 0.00015 0.00006 -0.00001 0.00008 0.00001 -0.00002 0.00003 -0.00000 -0.00002 0.00002 -0.00001 -0.00006 0.00014 -0.00008 -0.00007 0.00026 0.00007 -0.00007 -0.00006 -0.00014 -0.00001 0.00011 -0.00012 -0.00004 -0.00012 0.00003 -0.00005 -0.00006 -0.00005 -0.00010 -0.00008 -0.00017 -0.00005 -0.00024 -0.00012 -0.00009 -0.00017 -0.00014 -0.00022 0.00011 -0.00017 0.00013 -0.00015 0.00017 0.00016 0.00016 0.00002 0.00001 0.00002 0.00011 0.00013 -0.00008 -0.00006 0.00004 -0.00005 0.00004 -0.00016 0.00018 0.00001 -0.00002 0.00002 -0.00014 0.00034 -0.00011 0.00003 -0.00007 0.00003 -0.00003 0.00004 0.00000 -0.00001 -0.00057 -0.00004 -0.00001 0.00001 0.00005 0.00003 0.00004 0.00014 -0.00016 -0.00011 -0.00049 0.00041 0.00035 0.00024 -0.00020 0.00038 -0.00046 0.00005 0.00094 0.00001 0.00014 -0.00003 -0.00001 0.00007 0.00033 0.00005 0.00008 -0.00006 0.00011 -0.00003 -0.00003 0.00006 -0.00005 0.00012 0.00029 0.00041 0.00019 0.00020 0.00015 0.00002 -0.00004 -0.00023 -0.00009 0.00037 -0.00011 -0.00028 -0.00014 -0.00018 -0.00004 -0.00001 -0.00000 -0.00008 -0.00007 0.00009 0.00013 -0.00004 -0.00000 -0.00023 -0.00037 -0.00038 -0.00052 0.00072 0.00025 0.00108 0.00061 -0.00025 -0.00025 -0.00026 0.00024 0.00024 0.00024 0.00064 0.00102 0.00064 0.00101 1.94914 1.93718 1.92131 2.86806 2.91547 1.82527 1.85762 1.84699 3.22640 3.39782 2.98030 1.82514 2.76325 1.87844 1.82417 1.85275 1.86323 1.82580 3.32349 1.84295 1.82521 2.67259 2.70399 2.66422 1.86763 1.89092 1.87209 1.82167 1.71815 1.80962 1.87208 2.02027 1.94370 1.92935 1.79015 1.85213 1.92173 1.76030 1.82939 1.75467 1.91288 1.84123 1.77376 2.04812 1.84567 1.94765 1.88090 1.93876 1.88483 1.90770 1.90258 3.08801 3.08295 3.00557 3.14583 2.96932 2.91933 3.16102 3.06809 3.18493 3.16577 3.12540 3.08066 1.87843 -2.22617 -2.39663 -0.21804 0.84067 -1.12151 2.83752 0.87534 1.14548 3.07257 -0.85485 1.07223 -1.17727 3.08983 0.67388 -1.34220 1.20296 -0.71945 3.03601 1.11360 -0.57978 1.48674 -2.71342 1.56444 -2.65222 -0.56920 1.08466 3.10204 -0.86319 1.15419 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000012 0.001396 0.000458 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.397157e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 3 4 5 5 5 6 7 7 7 11 13 13 16 16 17 19 19 22 22 22 2 3 8 11 16 11 6 9 12 13 8 10 22 12 14 15 17 18 19 20 21 23 24 25 1.0314 1.0251 1.0167 1.5178 1.5427 0.9659 0.983 0.9774 1.7074 1.7979 1.5772 0.9658 1.4623 0.994 0.9653 0.9804 0.986 0.9662 1.759 0.9753 0.9659 1.4143 1.4309 1.4098 -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 2 2 3 6 6 9 8 8 10 2 2 4 6 6 14 3 3 17 17 17 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 12 12 10 22 22 4 12 12 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 107.0047 108.3339 107.2719 104.3799 98.4708 103.66 107.2425 115.7395 111.3771 110.5219 102.594 106.1163 110.0529 100.8575 104.8081 100.5365 109.6004 105.4907 101.61 117.3454 105.7445 111.5953 107.761 111.0844 107.9948 109.3002 109.0123 -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 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 1 1 5 1 5 16 1 1 5 1 5 2 3 6 8 12 17 2 3 6 8 12 11 16 13 7 11 19 11 16 13 7 11 9 4 1 5 7 2 9 4 1 5 7 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 176.9231 -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 = 0.0 176.6233 172.1829 180.2319 170.1184 167.2569 181.1117 175.7912 182.4964 181.3904 179.0509 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 9 9 12 12 8 8 8 10 10 10 3 3 18 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 7 7 16 16 16 7 7 7 7 11 11 11 11 16 16 16 16 11 11 11 11 13 13 13 13 22 22 22 22 22 22 19 19 19 10 22 10 22 4 12 4 12 17 18 17 18 2 4 2 4 14 15 14 15 23 24 25 23 24 25 20 21 20 107.6421 -127.5422 -137.3064 -12.4907 48.1677 -64.2577 162.5824 50.157 65.6262 176.0376 -48.9769 61.4345 -67.4394 177.0555 38.6325 -76.8725 68.8833 -41.2356 173.8882 63.7693 -33.2046 85.1985 -155.453 89.6218 -151.9751 -32.6266 62.1097 177.6755 -49.4936 -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) -0.0263060423 PCM SMD-Coulomb. 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0.7980614 0.5318677 0.4551730 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 326 RedAO= T EigKep= 1.26D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 -2.09730057e+00 1.31892044e+00 9.40704499e-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 -0.000146419 0.000419086 -0.000397679 -0.002540278 0.002116217 -0.000889066 -0.000184126 -0.000500746 0.002450739 0.002112611 0.001556142 -0.000107213 0.002173496 -0.001007287 0.000351086 -0.001340972 -0.001087195 0.001182209 0.002762935 -0.001578937 0.001053081 -0.000403554 -0.000878970 0.000209093 -0.001376512 0.000970767 -0.003541104 -0.001528418 0.000168160 0.001010017 0.001739709 -0.001052068 0.001695780 0.000351534 -0.000287236 0.000312948 0.002700871 -0.000630683 0.002027578 -0.001540864 -0.003186661 -0.001487209 -0.003623777 0.005006138 -0.000984313 0.000627717 0.001679665 -0.001328053 0.000552624 -0.001843919 -0.000596534 -0.001303755 0.001233474 -0.000862863 0.003044431 0.001304268 0.001790197 -0.005325300 -0.001565875 0.002281094 0.000715366 -0.001087313 -0.002739353 0.006195851 0.000323409 0.005976319 0.000206545 0.009150609 -0.005602934 0.005670404 -0.006634459 -0.005822708 -0.009540118 -0.002586585 0.004018888 0.009540118 0.002887214 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.075969129582 -860.075969958857 -0.000000829276 -860.075969962667 -0.000000003809 -860.075969966615 -0.000000003949 -860.075969966873 -0.000000000258 -860.075969966869 0.000000000004 -860.075969967 6 8.572756823266e+02 -3.659269904998e+03 1.131893690212e+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) PT19609.100S Tue Apr 25 09:08:08 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 -0.712369 0.533286 0.481438 0.329331 -0.741981 0.406364 -0.941698 0.505833 0.351708 0.348666 -0.751638 0.446672 -0.705256 0.306641 0.407525 -0.672139 0.395702 0.315090 -0.619323 0.299740 0.349582 1.067951 -0.475763 -0.474440 -0.450922 -0.00000 -24.64685 -24.63947 -24.63644 -19.17511 -19.14064 -19.13777 -19.13488 -19.13125 -19.12520 -19.11580 -6.85532 -1.19631 -1.15477 -1.14887 -1.07974 -1.03360 -1.02582 -1.02115 -1.01764 -1.00878 -0.99721 -0.57944 -0.57419 -0.57108 -0.55186 -0.54297 -0.54133 -0.53516 -0.52536 -0.52331 -0.49819 -0.49594 -0.44453 -0.43201 -0.42746 -0.41575 -0.41441 -0.40860 -0.40665 -0.40061 -0.39272 -0.38533 -0.38250 -0.36791 -0.36133 -0.34081 -0.33708 -0.33460 -0.32928 -0.32249 -0.31881 -0.00595 0.02065 0.02577 0.03019 0.05515 0.06981 0.07966 0.08694 0.10947 0.11468 0.11854 0.12676 0.13609 0.14102 0.14352 0.14986 0.15870 0.16397 0.17154 0.18093 0.18224 0.19080 0.19757 0.20520 0.20830 0.21161 0.22193 0.23393 0.23655 0.24607 0.24817 0.25252 0.25499 0.26302 0.26451 0.27319 0.27496 0.28097 0.28655 0.29416 0.29545 0.30251 0.30693 0.31373 0.31948 0.32067 0.33391 0.34177 0.34469 0.35510 0.36911 0.38399 0.39716 0.40398 0.41063 0.43719 0.45795 0.46585 0.47697 0.49441 0.49562 0.50774 0.52000 0.53655 0.54580 0.55021 0.55663 0.56499 0.57517 0.57702 0.59208 0.60379 0.61705 0.63812 0.65151 0.66578 0.68303 0.68808 0.69706 0.77032 0.93329 0.94529 0.95194 0.96938 0.97975 0.99432 0.99630 1.01460 1.02206 1.03645 1.04624 1.04782 1.06053 1.07297 1.08676 1.09336 1.10263 1.10837 1.11282 1.13805 1.16213 1.17124 1.18857 1.19983 1.21822 1.24110 1.26813 1.27916 1.30213 1.31166 1.31494 1.32904 1.33913 1.34133 1.34853 1.35882 1.37045 1.38619 1.39375 1.40050 1.40525 1.41772 1.42938 1.43936 1.44554 1.45108 1.47151 1.48539 1.49823 1.51377 1.51937 1.52848 1.56012 1.56877 1.58517 1.60806 1.62293 1.64090 1.65754 1.67474 1.68147 1.69995 1.71002 1.74627 1.76165 1.80188 1.82749 1.86257 1.88503 1.98742 2.00897 2.01345 2.01921 2.03670 2.04472 2.08642 2.10004 2.12245 2.21039 2.23470 2.25024 2.28713 2.30275 2.31620 2.35279 2.40381 2.42324 2.45400 2.47835 2.49398 2.58329 2.61231 2.62792 2.64780 2.69334 2.72156 2.72744 2.74647 2.76087 2.79026 2.79798 2.81165 2.84010 2.89366 3.08044 3.08334 3.09807 3.10684 3.10956 3.12598 3.13352 3.14798 3.16876 3.17216 3.17761 3.19764 3.20628 3.27722 3.28760 3.29888 3.30370 3.33014 3.33258 3.35481 3.49753 3.52964 3.67032 3.70087 3.71262 3.72750 3.75900 3.78607 3.80235 3.81016 3.82169 3.83824 3.84711 3.86860 3.87841 3.88587 3.89986 3.91491 3.91967 3.93589 3.93727 3.95270 3.96701 3.97308 4.09699 4.22585 4.23921 4.35999 4.65155 4.65393 4.96770 4.99113 5.01425 5.03482 5.05360 5.09441 5.17089 5.30989 5.36641 5.39703 5.40566 5.43262 5.48860 5.55369 5.64568 5.65844 5.65976 5.68959 5.73530 5.74284 5.75548 6.31027 6.31785 6.33448 6.39266 6.41359 6.44076 6.46585 6.57833 6.64682 14.54571 49.85839 49.89719 49.90717 49.91995 49.93343 49.94930 49.96705 66.82883 66.84909 66.85889 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 -0.669639 0.516699 0.487715 0.331706 -0.742667 0.395859 -0.877905 0.498694 0.360600 0.344176 -0.744780 0.418197 -0.730740 0.312095 0.414334 -0.689520 0.395072 0.319553 -0.643953 0.299438 0.351114 0.999201 -0.455307 -0.458524 -0.431419 -0.00000 -1.68566263e+00 1.46048021e+00 4.37013239e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2845 3.7122 1.1108 5.7768 -88.5821 -70.2643 -57.4987 -10.8187 -0.8749 3.4217 -16.4670 1.8508 14.6163 -10.8187 -0.8749 3.4217 -81.2786 18.0878 34.0647 32.6044 29.7302 -19.1001 13.7422 14.8571 18.7896 2.8539 -1598.2338 -896.4918 -441.6136 -90.6725 77.9268 -11.3118 -40.8888 -51.7143 66.1767 -485.6411 -364.9860 -240.8546 1.6063 10.9191 -41.7799 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.07597 4.997E-9 1.693E-5 -12.1587822,3.2776603,8.8811219,4.2675491,-7.5720131,3.5003366 C01 [X(B1F3H14O7)] 1.6830469 1.1047196 -1.0546987 0.000014801 0.000016446 -0.000008684 0.000017605 -0.000024262 0.000025108 -0.000021997 -0.000010609 0.000036283 0.000006236 0.000007630 0.000011014 0.000015730 0.000017160 -0.000009287 0.000028331 0.000030223 -0.000013906 0.000016040 0.000002325 -0.000034852 -0.000038626 -0.000019307 -0.000007325 -0.000003676 -0.000001545 -0.000005599 -0.000010911 -0.000016720 0.000008486 -0.000001606 0.000041591 -0.000001754 -0.000014820 -0.000021325 -0.000001501 -0.000012306 -0.000025987 -0.000031174 0.000010789 -0.000003927 0.000008847 0.000002964 -0.000005515 0.000005555 -0.000026012 0.000007123 -0.000009033 0.000005751 -0.000015010 0.000002518 -0.000004965 0.000008573 0.000010550 -0.000019086 0.000028273 0.000007005 0.000016051 0.000008282 -0.000014368 0.000003779 0.000017053 0.000000698 0.000012871 0.000001660 0.000033443 0.000005321 0.000003247 0.000000563 0.000008983 -0.000017947 -0.000018962 -0.000011248 -0.000027434 0.000006374 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:.7182,1.8491,.8675;1.6291,1.4497,1.1406;.7697,2.0553,-.1353;3.6887,1.3013,1.1619;2.5873,-1.484,.1065;1.8492,-1.8204,.6618;-1.1137,.0351,1.1513;.0054,1.135,.9927;2.1521,-1.165,-.7084;-1.6447,.2758,1.9213;2.9457,.7882,1.5048;2.9211,-.0511,.9728;.4708,-2.1918,1.7547;-.0038,-2.9697,1.4362;-.1258,-1.4381,1.5622;.9182,2.2465,-1.6589;.9928,1.3081,-1.952;.0848,2.5667,-2.0282;1.1115,-.4424,-2.0784;.237,-.7226,-1.7497;1.1915,-.8189,-2.9642;-1.9526,-.1916,-.0248;-2.1497,.9998,-.761;-1.2757,-1.1267,-.8702;-3.205,-.7259,.3408; Gaussian 16 GINC-VELLON LAMSABHI Optimization 7H2O-BF3/ CONF54 water EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7182,1.8491,.8675;1.6291,1.4497,1.1406;.7697,2.0553,-.1353;3.6887,1.3013,1.1619;2.5873,-1.484,.1065;1.8492,-1.8204,.6618;-1.1137,.0351,1.1513;.0054,1.135,.9927;2.1521,-1.165,-.7084;-1.6447,.2758,1.9213;2.9457,.7882,1.5048;2.9211,-.0511,.9728;.4708,-2.1918,1.7547;-.0038,-2.9697,1.4362;-.1258,-1.4381,1.5622;.9182,2.2465,-1.6589;.9928,1.3081,-1.952;.0848,2.5667,-2.0282;1.1115,-.4424,-2.0784;.237,-.7226,-1.7497;1.1915,-.8189,-2.9642;-1.9526,-.1916,-.0248;-2.1497,.9998,-.761;-1.2757,-1.1267,-.8702;-3.205,-.7259,.3408; Optimization 7H2O-BF3/ CONF54 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF54/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 3 4 5 5 5 6 7 7 7 11 13 13 16 16 17 19 19 22 22 22 2 3 8 11 16 11 6 9 12 13 8 10 22 12 14 15 17 18 19 20 21 23 24 25 1.0314 1.0251 1.0167 1.5178 1.5427 0.9659 0.983 0.9774 1.7074 1.7979 1.5772 0.9658 1.4623 0.994 0.9653 0.9804 0.986 0.9662 1.759 0.9753 0.9659 1.4143 1.4309 1.4098 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 3 6 6 9 8 8 10 2 2 4 6 6 14 3 3 17 17 17 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 12 12 10 22 22 4 12 12 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 107.0047 108.3339 107.2719 104.3799 98.4708 103.66 107.2425 115.7395 111.3771 110.5219 102.594 106.1163 110.0529 100.8575 104.8081 100.5365 109.6004 105.4907 101.61 117.3454 105.7445 111.5953 107.761 111.0844 107.9948 109.3002 109.0123 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 1 1 5 1 5 16 1 1 5 1 5 16 2 3 6 8 12 17 2 3 6 8 12 17 11 16 13 7 11 19 11 16 13 7 11 19 9 4 1 5 7 2 9 4 1 5 7 2 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 176.9231 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.6233 172.1829 180.2319 170.1184 167.2569 181.1117 175.7912 182.4964 181.3904 179.0509 176.5151 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 9 9 12 12 8 8 8 10 10 10 3 3 18 18 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 7 7 16 16 16 16 7 7 7 7 11 11 11 11 16 16 16 16 11 11 11 11 13 13 13 13 22 22 22 22 22 22 19 19 19 19 10 22 10 22 4 12 4 12 17 18 17 18 2 4 2 4 14 15 14 15 23 24 25 23 24 25 20 21 20 21 107.6421 -127.5422 -137.3064 -12.4907 48.1677 -64.2577 162.5824 50.157 65.6262 176.0376 -48.9769 61.4345 -67.4394 177.0555 38.6325 -76.8725 68.8833 -41.2356 173.8882 63.7693 -33.2046 85.1985 -155.453 89.6218 -151.9751 -32.6266 62.1097 177.6755 -49.4936 66.0722 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00107 0.00173 0.00199 0.00242 0.00349 0.00475 0.00595 0.00795 0.00929 0.00945 0.01058 0.01177 0.01230 0.01268 0.01360 0.01418 0.01562 0.01713 0.01947 0.02046 0.02135 0.02232 0.02432 0.02554 0.02834 0.03011 0.03300 0.03375 0.03766 0.04081 0.04489 0.05729 0.06075 0.06133 0.06498 0.07124 0.07384 0.08522 0.08674 0.09052 0.09683 0.12991 0.14508 0.15466 0.16815 0.18147 0.19417 0.25871 0.27540 0.34213 0.34612 0.35397 0.37953 0.38632 0.39236 0.43418 0.43839 0.44574 0.46117 0.47129 0.47595 0.52370 0.52414 0.52440 0.52503 0.52640 1.22331 1.53650 2.42875 Angle between quadratic step and forces= 61.69 degrees. 1 2 0.00111596 0.00000096 0.00000068 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 1.94910 1.93723 1.92127 2.86822 2.91529 1.82526 1.85764 1.84697 3.22654 3.39748 2.98040 1.82512 2.76332 1.87841 1.82420 1.85271 1.86323 1.82582 3.32405 1.84298 1.82523 2.67258 2.70394 2.66419 1.86758 1.89078 1.87225 1.82177 1.71864 1.80921 1.87173 2.02004 1.94390 1.92897 1.79060 1.85208 1.92079 1.76030 1.82925 1.75469 1.91289 1.84116 1.77343 2.04806 1.84559 1.94771 1.88078 1.93879 1.88486 1.90765 1.90262 3.08789 3.08266 3.00516 3.14564 2.96913 2.91918 3.16100 3.06814 3.18516 3.16586 3.12503 3.08077 1.87871 -2.22603 -2.39645 -0.21800 0.84069 -1.12151 2.83760 0.87540 1.14539 3.07244 -0.85481 1.07223 -1.17704 3.09020 0.67426 -1.34168 1.20224 -0.71970 3.03492 1.11298 -0.57953 1.48699 -2.71317 1.56420 -2.65247 -0.56944 1.08402 3.10102 -0.86383 1.15318 0.00002 -0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00002 -0.00002 -0.00000 0.00001 0.00002 0.00002 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00004 0.00002 0.00003 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00024 -0.00028 0.00018 -0.00091 0.00108 0.00000 -0.00010 0.00003 -0.00073 0.00124 -0.00083 0.00003 -0.00007 0.00011 -0.00004 -0.00003 0.00009 -0.00002 -0.00162 -0.00004 -0.00001 0.00002 0.00008 0.00005 0.00025 0.00026 -0.00029 -0.00015 -0.00005 0.00123 0.00003 0.00039 -0.00013 0.00101 -0.00059 0.00016 0.00286 -0.00008 0.00015 -0.00018 0.00011 0.00005 0.00086 -0.00011 0.00011 -0.00008 0.00014 -0.00005 -0.00005 0.00009 -0.00005 0.00000 0.00034 -0.00020 -0.00013 -0.00010 0.00058 -0.00002 -0.00022 -0.00050 -0.00017 0.00021 -0.00003 -0.00116 -0.00098 -0.00090 -0.00072 0.00104 0.00077 0.00095 0.00067 0.00052 0.00048 0.00024 0.00020 -0.00108 -0.00195 -0.00107 -0.00193 0.00032 -0.00063 0.00156 0.00060 0.00064 0.00062 0.00062 0.00088 0.00085 0.00085 0.00073 0.00144 0.00058 0.00129 0.00024 -0.00028 0.00018 -0.00091 0.00108 0.00000 -0.00010 0.00003 -0.00073 0.00124 -0.00083 0.00003 -0.00007 0.00011 -0.00004 -0.00003 0.00009 -0.00002 -0.00162 -0.00004 -0.00001 0.00002 0.00008 0.00005 0.00025 0.00026 -0.00029 -0.00015 -0.00005 0.00123 0.00003 0.00039 -0.00013 0.00101 -0.00059 0.00016 0.00286 -0.00008 0.00015 -0.00018 0.00011 0.00005 0.00086 -0.00011 0.00011 -0.00008 0.00014 -0.00005 -0.00005 0.00009 -0.00005 0.00000 0.00034 -0.00020 -0.00013 -0.00010 0.00058 -0.00002 -0.00022 -0.00050 -0.00017 0.00021 -0.00003 -0.00116 -0.00098 -0.00090 -0.00072 0.00104 0.00077 0.00095 0.00067 0.00052 0.00048 0.00024 0.00020 -0.00108 -0.00195 -0.00107 -0.00193 0.00032 -0.00063 0.00156 0.00060 0.00064 0.00062 0.00062 0.00088 0.00085 0.00085 0.00073 0.00144 0.00058 0.00129 1.94935 1.93696 1.92145 2.86731 2.91637 1.82526 1.85754 1.84700 3.22582 3.39871 2.97957 1.82515 2.76325 1.87852 1.82416 1.85269 1.86332 1.82579 3.32244 1.84294 1.82522 2.67260 2.70402 2.66424 1.86783 1.89104 1.87196 1.82162 1.71859 1.81044 1.87176 2.02043 1.94377 1.92998 1.79002 1.85224 1.92364 1.76022 1.82940 1.75452 1.91300 1.84121 1.77429 2.04795 1.84570 1.94763 1.88092 1.93874 1.88481 1.90774 1.90257 3.08790 3.08299 3.00496 3.14551 2.96903 2.91977 3.16098 3.06792 3.18466 3.16569 3.12524 3.08074 1.87755 -2.22701 -2.39735 -0.21873 0.84173 -1.12074 2.83855 0.87608 1.14591 3.07291 -0.85457 1.07244 -1.17812 3.08825 0.67320 -1.34361 1.20256 -0.72033 3.03648 1.11359 -0.57889 1.48761 -2.71255 1.56507 -2.65161 -0.56859 1.08475 3.10247 -0.86325 1.15447 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000012 0.004650 0.001116 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.872163e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 810.0396083853 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) -0.0263192186 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.031420 0.000000 1.025140 1.653234 0.000000 3.034928 2.065071 3.282055 0.000000 3.896490 3.254887 3.986080 3.175730 0.000000 3.845357 3.312273 4.101417 3.657728 0.983020 0.000000 2.593666 3.086148 3.046955 4.966577 4.134834 3.530053 0.000000 1.016692 1.660480 1.644225 3.690917 3.782926 3.499017 1.577161 0.000000 3.691158 3.244848 3.551012 3.455767 0.977373 1.548808 3.945133 3.576546 0.000000 3.027966 3.564391 3.636663 5.483890 4.929516 4.264681 0.965810 2.079243 4.838032 0.000000 2.548228 1.517796 3.005077 0.965887 2.692003 2.952579 4.143802 3.004613 3.056697 4.637594 0.000000 2.911097 1.987381 3.208271 1.566532 1.707414 2.091906 4.039657 3.147702 2.158406 4.674650 0.994011 0.000000 4.144573 3.870338 4.658286 4.786263 2.774374 1.797868 2.798941 3.444552 3.154042 3.254596 3.881760 3.346333 0.000000 4.905699 4.720714 5.321549 5.652597 3.269463 2.313948 3.215889 4.128606 3.536140 3.668972 4.777697 4.157913 0.965323 0.000000 3.464140 3.405361 3.985852 4.713261 3.079329 2.203994 1.820705 2.638565 3.227866 2.318021 3.793882 3.399194 0.980413 1.541698 0.000000 2.565332 2.996221 1.542706 4.065225 4.451880 4.774111 4.112961 3.016554 3.750231 4.823884 4.030690 4.026918 5.617108 6.135072 5.004171 0.000000 2.884077 3.160500 1.976963 4.118757 3.817750 4.165627 3.960847 3.110611 3.001046 4.798351 4.004168 3.757598 5.124580 5.547308 4.598060 0.985977 0.000000 3.049785 3.697756 2.076890 4.976557 5.217991 5.440174 4.237237 3.343868 4.465518 4.882322 4.881575 4.889052 6.091186 6.531574 5.382660 0.966180 1.553871 0.000000 3.752858 3.769542 3.182853 4.492466 2.834882 3.154620 3.950923 3.625256 1.865941 4.910099 4.209272 3.568935 4.261837 4.470269 3.971891 2.728274 1.759013 3.179793 0.000000 3.700718 3.874353 3.256796 4.948560 3.090164 3.101591 3.288516 3.320378 2.224293 4.244281 4.495733 3.881651 3.807155 3.906123 3.407726 3.047608 2.176179 3.304542 0.975265 0.000000 4.693029 4.710334 4.054788 5.268446 3.438008 3.818870 4.793787 4.569586 2.476115 5.754148 5.062839 4.368186 4.967158 5.041692 4.754720 3.342908 2.363872 3.682782 0.965869 1.547661 0.000000 3.477601 4.108578 3.531503 5.954962 4.722139 4.192670 1.462287 2.574656 4.273567 2.025004 5.224286 4.976721 3.611233 3.694699 2.722094 4.105621 3.826028 3.971405 3.697076 2.837566 4.349584 0.000000 3.405579 4.254097 3.166734 6.154279 5.418562 5.095976 2.379230 2.781737 4.816027 2.823822 5.580449 5.461018 4.835547 5.018946 3.928958 3.431095 3.374723 3.008880 3.801339 3.104912 4.396011 1.414268 0.000000 3.981282 4.372490 3.853403 5.888123 4.000526 3.548685 2.337130 3.197903 3.431783 3.145714 5.208412 4.708105 3.327890 3.214628 2.708468 4.100483 3.499230 4.102780 2.761588 1.795877 3.250642 1.430864 2.301705 0.000000 4.722190 5.361049 4.874392 7.232329 5.846378 5.181286 2.368368 3.767534 5.476462 2.436364 6.440343 6.195409 4.202334 4.059825 3.388265 5.462131 5.197648 5.222586 4.956232 4.027118 5.500974 1.409826 2.303429 2.312860 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:-.9271,.9889,-1.6697;-1.813,.4774,-1.5377;-.9088,1.7413,-.9737;-3.8399,.2811,-1.1944;-2.3667,-1.3239,1.1162;-1.6511,-1.8987,.7643;1.0486,-.5905,-1.0961;-.1589,.359,-1.4536;-1.8948,-.575,1.5307;1.4802,-.8297,-1.9263;-3.082,-.3124,-1.2738;-2.9231,-.6802,-.3641;-.3462,-2.7968,-.0859;.2328,-3.226,.5563;.1846,-2.055,-.4454;-.938,2.7834,.1634;-.8888,2.1923,.951;-.112,3.2847,.165;-.8147,.8444,2.0787;.0507,.452,1.8589;-.7752,1.0554,3.0204;2.0092,-.0598,-.1296;2.1482,1.3424,-.2501;1.5113,-.3436,1.1815;3.2717,-.6682,-.2831; 0.7980614 0.5318677 0.4551730 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= 1.26D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.075969966867 -860.075969967 1 8.572756799429e+02 -3.659269890902e+03 1.131893678501e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7787 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1439845617. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.80D-14 1.28D-09 XBig12= 3.51D+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= 1.71D+00 1.44D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 3.63D-02 2.33D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 9.35D-05 8.18D-04. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 1.63D-07 3.99D-05. 52 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 2.15D-10 1.18D-06. 5 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 2.12D-13 4.01D-08. 2 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 2.83D-16 2.40D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 434 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 94.514 -0.362 95.274 -0.784 0.105 92.010 88.959 -0.911 89.327 -0.956 -0.157 87.045 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT5493.600S Tue Apr 25 09:19:37 2023 -24.64685 -24.63947 -24.63644 -19.17511 -19.14064 -19.13777 -19.13488 -19.13125 -19.12520 -19.11580 -6.85532 -1.19631 -1.15477 -1.14887 -1.07974 -1.03360 -1.02582 -1.02115 -1.01764 -1.00878 -0.99721 -0.57944 -0.57419 -0.57108 -0.55186 -0.54297 -0.54133 -0.53516 -0.52536 -0.52331 -0.49819 -0.49594 -0.44453 -0.43201 -0.42746 -0.41575 -0.41441 -0.40860 -0.40665 -0.40061 -0.39272 -0.38533 -0.38250 -0.36791 -0.36133 -0.34081 -0.33708 -0.33460 -0.32928 -0.32249 -0.31881 -0.00595 0.02065 0.02577 0.03019 0.05515 0.06981 0.07966 0.08694 0.10947 0.11468 0.11854 0.12676 0.13609 0.14102 0.14352 0.14986 0.15870 0.16397 0.17154 0.18093 0.18224 0.19080 0.19757 0.20520 0.20830 0.21161 0.22193 0.23393 0.23655 0.24607 0.24817 0.25252 0.25499 0.26302 0.26451 0.27319 0.27496 0.28097 0.28655 0.29416 0.29545 0.30251 0.30693 0.31373 0.31948 0.32067 0.33391 0.34177 0.34469 0.35510 0.36911 0.38399 0.39716 0.40398 0.41063 0.43719 0.45795 0.46585 0.47697 0.49441 0.49562 0.50774 0.52000 0.53655 0.54580 0.55021 0.55663 0.56499 0.57517 0.57702 0.59208 0.60379 0.61705 0.63812 0.65151 0.66578 0.68303 0.68808 0.69706 0.77032 0.93329 0.94529 0.95194 0.96938 0.97975 0.99432 0.99630 1.01460 1.02206 1.03645 1.04624 1.04782 1.06053 1.07297 1.08676 1.09336 1.10263 1.10837 1.11282 1.13805 1.16213 1.17124 1.18857 1.19983 1.21822 1.24110 1.26813 1.27916 1.30213 1.31166 1.31494 1.32904 1.33913 1.34133 1.34853 1.35882 1.37045 1.38619 1.39375 1.40050 1.40525 1.41772 1.42938 1.43936 1.44554 1.45108 1.47151 1.48539 1.49823 1.51377 1.51937 1.52848 1.56012 1.56877 1.58517 1.60806 1.62293 1.64090 1.65754 1.67474 1.68147 1.69995 1.71002 1.74627 1.76165 1.80188 1.82749 1.86257 1.88503 1.98742 2.00897 2.01345 2.01921 2.03670 2.04472 2.08642 2.10004 2.12245 2.21039 2.23470 2.25024 2.28713 2.30275 2.31620 2.35279 2.40381 2.42324 2.45400 2.47835 2.49398 2.58329 2.61231 2.62792 2.64780 2.69334 2.72156 2.72744 2.74647 2.76087 2.79026 2.79798 2.81165 2.84010 2.89366 3.08044 3.08334 3.09807 3.10684 3.10956 3.12598 3.13352 3.14798 3.16876 3.17216 3.17761 3.19764 3.20629 3.27722 3.28760 3.29888 3.30370 3.33014 3.33258 3.35481 3.49753 3.52964 3.67032 3.70087 3.71262 3.72750 3.75900 3.78607 3.80235 3.81016 3.82169 3.83824 3.84711 3.86860 3.87841 3.88587 3.89986 3.91491 3.91967 3.93589 3.93727 3.95270 3.96701 3.97308 4.09699 4.22585 4.23921 4.35999 4.65155 4.65393 4.96770 4.99113 5.01425 5.03482 5.05360 5.09441 5.17089 5.30989 5.36641 5.39703 5.40566 5.43262 5.48860 5.55369 5.64568 5.65844 5.65976 5.68959 5.73530 5.74284 5.75548 6.31027 6.31785 6.33448 6.39266 6.41359 6.44076 6.46585 6.57833 6.64683 14.54571 49.85839 49.89719 49.90717 49.91995 49.93343 49.94930 49.96705 66.82883 66.84909 66.85889 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 -0.669639 0.516699 0.487715 0.331706 -0.742667 0.395859 -0.877905 0.498694 0.360600 0.344176 -0.744780 0.418197 -0.730740 0.312095 0.414334 -0.689520 0.395072 0.319553 -0.643953 0.299438 0.351114 0.999201 -0.455307 -0.458524 -0.431419 -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 0.833469 0.013792 -0.533729 0.005123 -0.004311 0.025105 0.006599 0.999201 -0.455307 -0.458524 -0.431419 0.00000 -1.68566289e+00 1.46048013e+00 4.37013418e-01 9.45137372e+01 -3.61866498e-01 9.52739622e+01 -7.83738983e-01 1.04966413e-01 9.20095879e+01 -15.0624 -0.0011 -0.0009 -0.0008 0.9870 17.0953 30.7219 39.2097 47.1016 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.8842 38.9072 46.9307 58.6768 66.6082 72.5627 77.0902 92.3188 112.4907 157.1609 172.4863 181.9918 210.6832 220.8519 223.3807 247.1515 270.5650 292.0155 293.9135 307.9624 311.4131 346.4478 349.1969 362.9562 372.7905 402.0127 410.7120 477.7614 488.4721 503.1414 510.8353 515.3514 543.8876 621.4883 639.0340 689.9723 742.8724 765.0970 790.6482 836.8082 878.0451 901.3126 959.0529 983.6372 991.3844 1028.3589 1144.9657 1355.1667 1586.5624 1616.6557 1620.5510 1627.6601 1653.5167 1722.8850 1746.3452 2490.9759 2652.5373 2855.4302 3210.4211 3382.3822 3431.1388 3504.1297 3554.5891 3622.8758 3815.7344 3817.0745 3819.0749 3826.1385 3827.6601 8.5015 6.6685 6.7855 6.7183 8.3252 6.2960 6.0519 5.3567 6.6351 6.0783 6.5305 4.1188 5.8236 4.1630 5.3376 5.2239 1.1077 1.3444 2.9507 1.2751 4.5796 1.4083 7.8927 2.5902 1.1172 1.1450 1.2539 1.1943 4.7636 2.6503 3.6732 2.0918 1.1000 1.0568 1.0506 1.0891 6.2212 1.0982 1.0471 1.0684 1.2416 1.8672 1.6212 3.0984 8.4485 1.0519 1.5124 1.0906 1.0793 1.0766 1.0715 1.0701 1.0673 1.0375 1.0415 1.1191 1.1001 1.0440 1.0679 1.0650 1.0637 1.0619 1.0698 1.0595 1.0654 1.0667 1.0662 1.0704 1.0676 0.0045 0.0059 0.0088 0.0136 0.0218 0.0195 0.0212 0.0269 0.0495 0.0885 0.1145 0.0804 0.1523 0.1196 0.1569 0.1880 0.0478 0.0675 0.1502 0.0713 0.2617 0.0996 0.5670 0.2010 0.0915 0.1090 0.1246 0.1606 0.6697 0.3953 0.5647 0.3273 0.1917 0.2405 0.2528 0.3055 2.0228 0.3788 0.3856 0.4408 0.5640 0.8937 0.8785 1.7663 4.8923 0.6554 1.1681 1.1801 1.6007 1.6578 1.6579 1.6703 1.7194 1.8145 1.8714 4.0914 4.5602 5.0151 6.4847 7.1789 7.3784 7.6826 7.9639 8.1931 9.1391 9.1569 9.1622 9.2326 9.2157 9.9402 1.0165 7.5857 2.2025 10.5107 2.3779 11.2947 3.6512 1.4221 20.0385 6.7369 32.1583 48.2226 24.2642 105.7919 58.4158 223.0705 64.3934 106.1013 139.6694 147.3871 145.0361 7.2868 55.2045 139.1480 103.7939 89.1701 171.6989 28.7893 25.0152 58.2508 194.0380 27.6156 185.8376 298.5036 432.7746 6.6087 130.4423 179.0351 106.2656 64.4897 235.5713 449.1275 591.7928 674.9815 272.9000 291.0796 499.4227 215.0298 149.0729 91.5968 115.7371 61.5745 33.9325 58.2774 3446.8694 2989.4797 1431.6512 1492.4333 1191.5477 1078.1263 672.9505 798.9567 633.9913 156.1866 158.4813 138.8193 169.4801 124.3043 -0.03 -0.05 -0.07 -0.01 -0.07 -0.01 -0.03 -0.01 -0.12 0.00 -0.08 0.09 0.16 0.08 0.12 0.13 0.08 0.05 0.04 0.04 -0.06 0.00 -0.01 -0.06 0.19 0.10 0.05 0.10 0.10 -0.05 0.01 -0.08 0.10 0.05 -0.01 0.12 -0.06 0.03 -0.20 -0.03 -0.07 -0.30 -0.03 0.03 -0.18 -0.05 0.05 -0.18 0.04 0.11 -0.14 -0.10 0.14 -0.25 0.16 0.19 -0.05 0.14 0.12 -0.03 0.17 0.26 -0.07 -0.04 -0.05 0.06 -0.16 -0.01 0.31 -0.07 -0.30 -0.01 0.02 0.09 0.01 0.04 0.00 -0.03 0.03 -0.02 -0.13 -0.02 -0.05 0.02 -0.02 -0.11 -0.38 -0.14 0.22 -0.05 -0.16 0.15 0.03 -0.01 -0.03 0.02 0.03 -0.01 -0.02 -0.09 0.18 -0.03 -0.02 -0.09 0.03 0.04 -0.05 -0.21 -0.04 0.07 -0.15 -0.08 0.08 0.22 -0.11 0.17 0.31 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -860.07597 9.36E-10 1.694E-5 0.1856269 0.2061201 -859.8698499 -859.8689057 -859.9394622 -12.1587829,3.2776612,8.8811217,4.267549,-7.5720133,3.500337 C01 [X(B1F3H14O7)] 1.6830472 1.1047194 -1.0546988 -1.4526742 -0.0628656 -0.0867236 -0.0957669 -0.9289366 0.2593552 -0.0736252 0.2514056 -1.2384818 1.4380381 -0.4508693 0.3265353 -0.4462843 0.5530004 -0.1003431 0.3234038 -0.0959135 0.4635396 0.341463 0.0005114 -0.0460752 -0.0031943 0.4539953 -0.2477966 -0.0473332 -0.2458658 1.5860123 0.3580619 -0.0186412 0.0499719 0.019999 0.3855805 -0.0135663 0.0771277 0.0143565 0.3776075 -0.9298911 -0.1007559 0.0647158 -0.0791517 -1.1767146 -0.0403774 0.0568189 -0.0572968 -1.1682681 0.6913088 0.1203345 -0.2760367 0.1372642 0.4791396 -0.0984855 -0.3108207 -0.101451 0.6074419 -1.2627973 -0.1719597 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AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7182,1.8491,.8675;1.6291,1.4497,1.1406;.7697,2.0553,-.1353;3.6887,1.3013,1.1619;2.5873,-1.484,.1065;1.8492,-1.8204,.6618;-1.1137,.0351,1.1513;.0054,1.135,.9927;2.1521,-1.165,-.7084;-1.6447,.2758,1.9213;2.9457,.7882,1.5048;2.9211,-.0511,.9728;.4708,-2.1918,1.7547;-.0038,-2.9697,1.4362;-.1258,-1.4381,1.5622;.9182,2.2465,-1.6589;.9928,1.3081,-1.952;.0848,2.5667,-2.0282;1.1115,-.4424,-2.0784;.237,-.7226,-1.7497;1.1915,-.8189,-2.9642;-1.9526,-.1916,-.0248;-2.1497,.9998,-.761;-1.2757,-1.1267,-.8702;-3.205,-.7259,.3408; Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7182,1.8491,.8675;1.6291,1.4497,1.1406;.7697,2.0553,-.1353;3.6887,1.3013,1.1619;2.5873,-1.484,.1065;1.8492,-1.8204,.6618;-1.1137,.0351,1.1513;.0054,1.135,.9927;2.1521,-1.165,-.7084;-1.6447,.2758,1.9213;2.9457,.7882,1.5048;2.9211,-.0511,.9728;.4708,-2.1918,1.7547;-.0038,-2.9697,1.4362;-.1258,-1.4381,1.5622;.9182,2.2465,-1.6589;.9928,1.3081,-1.952;.0848,2.5667,-2.0282;1.1115,-.4424,-2.0784;.237,-.7226,-1.7497;1.1915,-.8189,-2.9642;-1.9526,-.1916,-.0248;-2.1497,.9998,-.761;-1.2757,-1.1267,-.8702;-3.205,-.7259,.3408; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 7H2O-BF3/ CONF54 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 810.0396083853 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) -0.0263192186 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.031420 0.000000 1.025140 1.653234 0.000000 3.034928 2.065071 3.282055 0.000000 3.896490 3.254887 3.986080 3.175730 0.000000 3.845357 3.312273 4.101417 3.657728 0.983020 0.000000 2.593666 3.086148 3.046955 4.966577 4.134834 3.530053 0.000000 1.016692 1.660480 1.644225 3.690917 3.782926 3.499017 1.577161 0.000000 3.691158 3.244848 3.551012 3.455767 0.977373 1.548808 3.945133 3.576546 0.000000 3.027966 3.564391 3.636663 5.483890 4.929516 4.264681 0.965810 2.079243 4.838032 0.000000 2.548228 1.517796 3.005077 0.965887 2.692003 2.952579 4.143802 3.004613 3.056697 4.637594 0.000000 2.911097 1.987381 3.208271 1.566532 1.707414 2.091906 4.039657 3.147702 2.158406 4.674650 0.994011 0.000000 4.144573 3.870338 4.658286 4.786263 2.774374 1.797868 2.798941 3.444552 3.154042 3.254596 3.881760 3.346333 0.000000 4.905699 4.720714 5.321549 5.652597 3.269463 2.313948 3.215889 4.128606 3.536140 3.668972 4.777697 4.157913 0.965323 0.000000 3.464140 3.405361 3.985852 4.713261 3.079329 2.203994 1.820705 2.638565 3.227866 2.318021 3.793882 3.399194 0.980413 1.541698 0.000000 2.565332 2.996221 1.542706 4.065225 4.451880 4.774111 4.112961 3.016554 3.750231 4.823884 4.030690 4.026918 5.617108 6.135072 5.004171 0.000000 2.884077 3.160500 1.976963 4.118757 3.817750 4.165627 3.960847 3.110611 3.001046 4.798351 4.004168 3.757598 5.124580 5.547308 4.598060 0.985977 0.000000 3.049785 3.697756 2.076890 4.976557 5.217991 5.440174 4.237237 3.343868 4.465518 4.882322 4.881575 4.889052 6.091186 6.531574 5.382660 0.966180 1.553871 0.000000 3.752858 3.769542 3.182853 4.492466 2.834882 3.154620 3.950923 3.625256 1.865941 4.910099 4.209272 3.568935 4.261837 4.470269 3.971891 2.728274 1.759013 3.179793 0.000000 3.700718 3.874353 3.256796 4.948560 3.090164 3.101591 3.288516 3.320378 2.224293 4.244281 4.495733 3.881651 3.807155 3.906123 3.407726 3.047608 2.176179 3.304542 0.975265 0.000000 4.693029 4.710334 4.054788 5.268446 3.438008 3.818870 4.793787 4.569586 2.476115 5.754148 5.062839 4.368186 4.967158 5.041692 4.754720 3.342908 2.363872 3.682782 0.965869 1.547661 0.000000 3.477601 4.108578 3.531503 5.954962 4.722139 4.192670 1.462287 2.574656 4.273567 2.025004 5.224286 4.976721 3.611233 3.694699 2.722094 4.105621 3.826028 3.971405 3.697076 2.837566 4.349584 0.000000 3.405579 4.254097 3.166734 6.154279 5.418562 5.095976 2.379230 2.781737 4.816027 2.823822 5.580449 5.461018 4.835547 5.018946 3.928958 3.431095 3.374723 3.008880 3.801339 3.104912 4.396011 1.414268 0.000000 3.981282 4.372490 3.853403 5.888123 4.000526 3.548685 2.337130 3.197903 3.431783 3.145714 5.208412 4.708105 3.327890 3.214628 2.708468 4.100483 3.499230 4.102780 2.761588 1.795877 3.250642 1.430864 2.301705 0.000000 4.722190 5.361049 4.874392 7.232329 5.846378 5.181286 2.368368 3.767534 5.476462 2.436364 6.440343 6.195409 4.202334 4.059825 3.388265 5.462131 5.197648 5.222586 4.956232 4.027118 5.500974 1.409826 2.303429 2.312860 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:-.9271,.9889,-1.6697;-1.813,.4774,-1.5377;-.9088,1.7413,-.9737;-3.8399,.2811,-1.1944;-2.3667,-1.3239,1.1162;-1.6511,-1.8987,.7643;1.0486,-.5905,-1.0961;-.1589,.359,-1.4536;-1.8948,-.575,1.5307;1.4802,-.8297,-1.9263;-3.082,-.3124,-1.2738;-2.9231,-.6802,-.3641;-.3462,-2.7968,-.0859;.2328,-3.226,.5563;.1846,-2.055,-.4454;-.938,2.7834,.1634;-.8888,2.1923,.951;-.112,3.2847,.165;-.8147,.8444,2.0787;.0507,.452,1.8589;-.7752,1.0554,3.0204;2.0092,-.0598,-.1296;2.1482,1.3424,-.2501;1.5113,-.3436,1.1815;3.2717,-.6682,-.2831; 0.7980614 0.5318677 0.4551730 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= 1.26D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.075969966879 -860.075969967 1 8.572756831562e+02 -3.659269891421e+03 1.131893675806e+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. PT87.700S Tue Apr 25 09:19:49 2023 -24.64685 -24.63947 -24.63644 -19.17511 -19.14064 -19.13777 -19.13488 -19.13125 -19.12520 -19.11580 -6.85532 -1.19631 -1.15477 -1.14887 -1.07974 -1.03360 -1.02582 -1.02115 -1.01764 -1.00878 -0.99721 -0.57944 -0.57419 -0.57108 -0.55186 -0.54297 -0.54133 -0.53516 -0.52536 -0.52331 -0.49819 -0.49594 -0.44453 -0.43201 -0.42746 -0.41575 -0.41441 -0.40860 -0.40665 -0.40061 -0.39272 -0.38533 -0.38250 -0.36791 -0.36133 -0.34081 -0.33708 -0.33460 -0.32928 -0.32249 -0.31881 -0.00595 0.02065 0.02577 0.03019 0.05515 0.06981 0.07966 0.08694 0.10947 0.11468 0.11854 0.12676 0.13609 0.14102 0.14352 0.14986 0.15870 0.16397 0.17154 0.18093 0.18224 0.19080 0.19757 0.20520 0.20830 0.21161 0.22193 0.23393 0.23655 0.24607 0.24817 0.25252 0.25499 0.26302 0.26451 0.27319 0.27496 0.28097 0.28655 0.29416 0.29545 0.30251 0.30693 0.31373 0.31948 0.32067 0.33391 0.34177 0.34469 0.35510 0.36911 0.38399 0.39716 0.40398 0.41063 0.43719 0.45795 0.46585 0.47697 0.49441 0.49562 0.50774 0.52000 0.53655 0.54580 0.55021 0.55663 0.56499 0.57517 0.57702 0.59208 0.60379 0.61705 0.63812 0.65151 0.66578 0.68303 0.68808 0.69706 0.77032 0.93329 0.94529 0.95194 0.96938 0.97975 0.99432 0.99630 1.01460 1.02206 1.03645 1.04624 1.04782 1.06053 1.07297 1.08676 1.09336 1.10263 1.10837 1.11282 1.13805 1.16213 1.17124 1.18857 1.19983 1.21822 1.24110 1.26813 1.27916 1.30213 1.31166 1.31494 1.32904 1.33913 1.34133 1.34853 1.35882 1.37045 1.38619 1.39375 1.40050 1.40525 1.41772 1.42938 1.43936 1.44554 1.45108 1.47151 1.48539 1.49823 1.51377 1.51937 1.52848 1.56012 1.56877 1.58517 1.60806 1.62293 1.64090 1.65754 1.67474 1.68147 1.69995 1.71002 1.74627 1.76165 1.80188 1.82749 1.86257 1.88503 1.98742 2.00897 2.01345 2.01921 2.03670 2.04472 2.08642 2.10004 2.12245 2.21039 2.23470 2.25024 2.28713 2.30275 2.31620 2.35279 2.40381 2.42324 2.45400 2.47835 2.49398 2.58329 2.61231 2.62792 2.64780 2.69334 2.72156 2.72744 2.74647 2.76087 2.79026 2.79798 2.81165 2.84010 2.89366 3.08044 3.08334 3.09807 3.10684 3.10956 3.12598 3.13352 3.14798 3.16876 3.17216 3.17761 3.19764 3.20628 3.27722 3.28760 3.29888 3.30370 3.33014 3.33258 3.35481 3.49753 3.52964 3.67032 3.70087 3.71262 3.72750 3.75900 3.78607 3.80235 3.81016 3.82169 3.83824 3.84711 3.86860 3.87841 3.88587 3.89986 3.91491 3.91967 3.93589 3.93727 3.95270 3.96701 3.97308 4.09699 4.22585 4.23921 4.35999 4.65155 4.65393 4.96770 4.99113 5.01425 5.03482 5.05360 5.09441 5.17089 5.30989 5.36641 5.39703 5.40566 5.43262 5.48860 5.55369 5.64568 5.65844 5.65976 5.68959 5.73530 5.74284 5.75548 6.31027 6.31785 6.33448 6.39266 6.41359 6.44076 6.46585 6.57833 6.64682 14.54571 49.85839 49.89719 49.90717 49.91995 49.93343 49.94930 49.96705 66.82883 66.84909 66.85889 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 -0.669639 0.516699 0.487715 0.331706 -0.742667 0.395860 -0.877905 0.498694 0.360600 0.344176 -0.744780 0.418197 -0.730740 0.312095 0.414334 -0.689520 0.395072 0.319553 -0.643953 0.299437 0.351114 0.999201 -0.455307 -0.458524 -0.431418 -0.00000 -4.2845 3.7122 1.1108 5.7768 -88.5821 -70.2643 -57.4987 -10.8187 -0.8749 3.4217 -16.4670 1.8508 14.6163 -10.8187 -0.8749 3.4217 -81.2786 18.0878 34.0647 32.6044 29.7302 -19.1001 13.7422 14.8571 18.7896 2.8539 -1598.2338 -896.4918 -441.6136 -90.6725 77.9268 -11.3118 -40.8888 -51.7143 66.1767 -485.6411 -364.9860 -240.8546 1.6063 10.9191 -41.7799 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-VELLON LAMSABHI 25-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF54water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.07597 RMSD=1.177e-09 Dipole=1.6830467,1.1047197,-1.0546988 Quadrupole=-12.1587819,3.2776602,8.8811217,4.267549,-7.5720131,3.5003367 PG=C01 [X(B1F3H14O7)] 0 0.7181621989 1.8491075978 0.8675313557 0 1.6290736118 1.4497070231 1.1405652128 0 0.7696968651 2.0552863831 -0.1353373608 0 3.6886976093 1.3013487807 1.1619277241 0 2.5873177093 -1.4840095619 0.1064652248 0 1.8492259062 -1.8203808865 0.661806233 0 -1.1137256667 0.035053419 1.1512525072 0 0.0054202486 1.1349608665 0.9926513386 0 2.1520825563 -1.1650012134 -0.7084347963 0 -1.6446603657 0.2758076315 1.9212745992 0 2.9456851047 0.7882256785 1.5048205002 0 2.9210684107 -0.051053922 0.9727849138 0 0.4708457453 -2.1918398902 1.7546990855 0 -0.003784924 -2.9697400142 1.4361950829 0 -0.1257848469 -1.4380529296 1.5622221555 0 0.9182243826 2.2465082207 -1.6589239933 0 0.9928460816 1.3080561502 -1.9519923709 0 0.0847621721 2.5666642599 -2.0281735018 0 1.1114606915 -0.4423981153 -2.0783569084 0 0.2370251864 -0.7226047162 -1.7497412762 0 1.1914927569 -0.8188688202 -2.9642284244 0 -1.9526104666 -0.1915664349 -0.024842134 0 -2.1496608917 0.9997963793 -0.7610352083 0 -1.2756724514 -1.1267208312 -0.8701906823 0 -3.20496279 -0.7259119983 0.3408053782 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7182,1.8491,.8675;1.6291,1.4497,1.1406;.7697,2.0553,-.1353;3.6887,1.3013,1.1619;2.5873,-1.484,.1065;1.8492,-1.8204,.6618;-1.1137,.0351,1.1513;.0054,1.135,.9927;2.1521,-1.165,-.7084;-1.6447,.2758,1.9213;2.9457,.7882,1.5048;2.9211,-.0511,.9728;.4708,-2.1918,1.7547;-.0038,-2.9697,1.4362;-.1258,-1.4381,1.5622;.9182,2.2465,-1.6589;.9928,1.3081,-1.952;.0848,2.5667,-2.0282;1.1115,-.4424,-2.0784;.237,-.7226,-1.7497;1.1915,-.8189,-2.9642;-1.9526,-.1916,-.0248;-2.1497,.9998,-.761;-1.2757,-1.1267,-.8702;-3.205,-.7259,.3408; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 7H2O-BF3/ CONF54 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 810.0396083853 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) -0.0263192186 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.031420 0.000000 1.025140 1.653234 0.000000 3.034928 2.065071 3.282055 0.000000 3.896490 3.254887 3.986080 3.175730 0.000000 3.845357 3.312273 4.101417 3.657728 0.983020 0.000000 2.593666 3.086148 3.046955 4.966577 4.134834 3.530053 0.000000 1.016692 1.660480 1.644225 3.690917 3.782926 3.499017 1.577161 0.000000 3.691158 3.244848 3.551012 3.455767 0.977373 1.548808 3.945133 3.576546 0.000000 3.027966 3.564391 3.636663 5.483890 4.929516 4.264681 0.965810 2.079243 4.838032 0.000000 2.548228 1.517796 3.005077 0.965887 2.692003 2.952579 4.143802 3.004613 3.056697 4.637594 0.000000 2.911097 1.987381 3.208271 1.566532 1.707414 2.091906 4.039657 3.147702 2.158406 4.674650 0.994011 0.000000 4.144573 3.870338 4.658286 4.786263 2.774374 1.797868 2.798941 3.444552 3.154042 3.254596 3.881760 3.346333 0.000000 4.905699 4.720714 5.321549 5.652597 3.269463 2.313948 3.215889 4.128606 3.536140 3.668972 4.777697 4.157913 0.965323 0.000000 3.464140 3.405361 3.985852 4.713261 3.079329 2.203994 1.820705 2.638565 3.227866 2.318021 3.793882 3.399194 0.980413 1.541698 0.000000 2.565332 2.996221 1.542706 4.065225 4.451880 4.774111 4.112961 3.016554 3.750231 4.823884 4.030690 4.026918 5.617108 6.135072 5.004171 0.000000 2.884077 3.160500 1.976963 4.118757 3.817750 4.165627 3.960847 3.110611 3.001046 4.798351 4.004168 3.757598 5.124580 5.547308 4.598060 0.985977 0.000000 3.049785 3.697756 2.076890 4.976557 5.217991 5.440174 4.237237 3.343868 4.465518 4.882322 4.881575 4.889052 6.091186 6.531574 5.382660 0.966180 1.553871 0.000000 3.752858 3.769542 3.182853 4.492466 2.834882 3.154620 3.950923 3.625256 1.865941 4.910099 4.209272 3.568935 4.261837 4.470269 3.971891 2.728274 1.759013 3.179793 0.000000 3.700718 3.874353 3.256796 4.948560 3.090164 3.101591 3.288516 3.320378 2.224293 4.244281 4.495733 3.881651 3.807155 3.906123 3.407726 3.047608 2.176179 3.304542 0.975265 0.000000 4.693029 4.710334 4.054788 5.268446 3.438008 3.818870 4.793787 4.569586 2.476115 5.754148 5.062839 4.368186 4.967158 5.041692 4.754720 3.342908 2.363872 3.682782 0.965869 1.547661 0.000000 3.477601 4.108578 3.531503 5.954962 4.722139 4.192670 1.462287 2.574656 4.273567 2.025004 5.224286 4.976721 3.611233 3.694699 2.722094 4.105621 3.826028 3.971405 3.697076 2.837566 4.349584 0.000000 3.405579 4.254097 3.166734 6.154279 5.418562 5.095976 2.379230 2.781737 4.816027 2.823822 5.580449 5.461018 4.835547 5.018946 3.928958 3.431095 3.374723 3.008880 3.801339 3.104912 4.396011 1.414268 0.000000 3.981282 4.372490 3.853403 5.888123 4.000526 3.548685 2.337130 3.197903 3.431783 3.145714 5.208412 4.708105 3.327890 3.214628 2.708468 4.100483 3.499230 4.102780 2.761588 1.795877 3.250642 1.430864 2.301705 0.000000 4.722190 5.361049 4.874392 7.232329 5.846378 5.181286 2.368368 3.767534 5.476462 2.436364 6.440343 6.195409 4.202334 4.059825 3.388265 5.462131 5.197648 5.222586 4.956232 4.027118 5.500974 1.409826 2.303429 2.312860 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:-.9271,.9889,-1.6697;-1.813,.4774,-1.5377;-.9088,1.7413,-.9737;-3.8399,.2811,-1.1944;-2.3667,-1.3239,1.1162;-1.6511,-1.8987,.7643;1.0486,-.5905,-1.0961;-.1589,.359,-1.4536;-1.8948,-.575,1.5307;1.4802,-.8297,-1.9263;-3.082,-.3124,-1.2738;-2.9231,-.6802,-.3641;-.3462,-2.7968,-.0859;.2328,-3.226,.5563;.1846,-2.055,-.4454;-.938,2.7834,.1634;-.8888,2.1923,.951;-.112,3.2847,.165;-.8147,.8444,2.0787;.0507,.452,1.8589;-.7752,1.0554,3.0204;2.0092,-.0598,-.1296;2.1482,1.3424,-.2501;1.5113,-.3436,1.1815;3.2717,-.6682,-.2831; 0.7980614 0.5318677 0.4551730 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= 1.26D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.075969966879 -860.075969967 1 8.572756831562e+02 -3.659269891421e+03 1.131893675806e+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 7.7464 160.05 0.0503 0.000 50 52 0.56393 50 54 -0.13737 51 52 0.36752 -859.791294510 2 Singlet-A 7.7569 159.84 0.0170 0.000 50 52 -0.36359 51 52 0.57448 51 54 -0.11610 3 Singlet-A 7.9132 156.68 0.0377 0.000 49 52 0.67922 49 53 -0.10744 4 Singlet-A 8.0794 153.46 0.0497 0.000 48 52 0.65595 48 53 0.18384 5 Singlet-A 8.2059 151.09 0.0581 0.000 46 52 -0.22514 47 52 0.62351 47 53 0.16625 6 Singlet-A 8.3327 148.79 0.0798 0.000 46 52 0.61648 47 52 0.22271 7 Singlet-A 8.6248 143.75 0.0023 0.000 50 52 0.10047 50 53 0.21550 50 54 0.13448 51 53 0.63107 8 Singlet-A 8.6499 143.34 0.0141 0.000 49 53 -0.10574 50 52 0.14989 50 53 0.53946 50 54 0.25494 51 53 -0.26940 9 Singlet-A 8.7270 142.07 0.0110 0.000 49 52 0.11855 49 53 0.49790 49 55 0.10237 50 53 -0.10403 50 54 0.30551 50 55 -0.11467 51 54 0.24831 10 Singlet-A 8.7472 141.74 0.0266 0.000 49 53 -0.19601 50 54 -0.13879 51 52 0.13482 51 54 0.60805 51 55 0.11796 51 56 -0.10570 11 Singlet-A 8.7932 141.00 0.0299 0.000 45 52 0.42313 49 53 -0.31769 50 53 -0.24135 50 54 0.35135 12 Singlet-A 8.8078 140.77 0.0206 0.000 45 52 0.53422 49 53 0.15894 50 53 0.24479 50 54 -0.31444 13 Singlet-A 8.8855 139.54 0.0147 0.000 50 54 0.11384 51 54 -0.13775 51 55 0.64233 51 56 -0.16405 14 Singlet-A 8.9211 138.98 0.0004 0.000 49 54 0.63934 50 55 -0.17473 15 Singlet-A 8.9442 138.62 0.0194 0.000 44 52 0.16167 47 53 0.12436 48 52 -0.19820 48 53 0.59275 49 54 -0.10709 16 Singlet-A 8.9494 138.54 0.0020 0.000 49 53 0.12197 49 54 0.17067 49 55 -0.17015 50 54 0.10312 50 55 0.62863 17 Singlet-A 8.9833 138.02 0.0005 0.000 44 52 0.63948 47 53 0.10429 48 53 -0.16918 18 Singlet-A 9.0295 137.31 0.0099 0.000 44 52 -0.17710 46 53 -0.11022 46 54 -0.12212 46 56 0.10362 47 52 -0.18307 47 53 0.47381 49 53 -0.10027 49 55 0.30842 50 55 0.11170 19 Singlet-A 9.0479 137.03 0.0123 0.000 46 52 -0.14038 46 53 0.24072 47 53 -0.25092 47 54 -0.15497 49 55 0.50731 50 55 0.14761 20 Singlet-A 9.1294 135.81 0.0365 0.000 46 52 -0.13868 46 53 0.35474 46 55 -0.12507 46 56 0.10509 47 53 0.15226 47 54 -0.25824 47 55 -0.17061 47 56 0.16175 48 55 0.25933 49 55 -0.23229 49 56 -0.12199 PT4486.500S Tue Apr 25 09:29:15 2023 -24.64685 -24.63947 -24.63644 -19.17511 -19.14064 -19.13777 -19.13488 -19.13125 -19.12520 -19.11580 -6.85532 -1.19631 -1.15477 -1.14887 -1.07974 -1.03360 -1.02582 -1.02115 -1.01764 -1.00878 -0.99721 -0.57944 -0.57419 -0.57108 -0.55186 -0.54297 -0.54133 -0.53516 -0.52536 -0.52331 -0.49819 -0.49594 -0.44453 -0.43201 -0.42746 -0.41575 -0.41441 -0.40860 -0.40665 -0.40061 -0.39272 -0.38533 -0.38250 -0.36791 -0.36133 -0.34081 -0.33708 -0.33460 -0.32928 -0.32249 -0.31881 -0.00595 0.02065 0.02577 0.03019 0.05515 0.06981 0.07966 0.08694 0.10947 0.11468 0.11854 0.12676 0.13609 0.14102 0.14352 0.14986 0.15870 0.16397 0.17154 0.18093 0.18224 0.19080 0.19757 0.20520 0.20830 0.21161 0.22193 0.23393 0.23655 0.24607 0.24817 0.25252 0.25499 0.26302 0.26451 0.27319 0.27496 0.28097 0.28655 0.29416 0.29545 0.30251 0.30693 0.31373 0.31948 0.32067 0.33391 0.34177 0.34469 0.35510 0.36911 0.38399 0.39716 0.40398 0.41063 0.43719 0.45795 0.46585 0.47697 0.49441 0.49562 0.50774 0.52000 0.53655 0.54580 0.55021 0.55663 0.56499 0.57517 0.57702 0.59208 0.60379 0.61705 0.63812 0.65151 0.66578 0.68303 0.68808 0.69706 0.77032 0.93329 0.94529 0.95194 0.96938 0.97975 0.99432 0.99630 1.01460 1.02206 1.03645 1.04624 1.04782 1.06053 1.07297 1.08676 1.09336 1.10263 1.10837 1.11282 1.13805 1.16213 1.17124 1.18857 1.19983 1.21822 1.24110 1.26813 1.27916 1.30213 1.31166 1.31494 1.32904 1.33913 1.34133 1.34853 1.35882 1.37045 1.38619 1.39375 1.40050 1.40525 1.41772 1.42938 1.43936 1.44554 1.45108 1.47151 1.48539 1.49823 1.51377 1.51937 1.52848 1.56012 1.56877 1.58517 1.60806 1.62293 1.64090 1.65754 1.67474 1.68147 1.69995 1.71002 1.74627 1.76165 1.80188 1.82749 1.86257 1.88503 1.98742 2.00897 2.01345 2.01921 2.03670 2.04472 2.08642 2.10004 2.12245 2.21039 2.23470 2.25024 2.28713 2.30275 2.31620 2.35279 2.40381 2.42324 2.45400 2.47835 2.49398 2.58329 2.61231 2.62792 2.64780 2.69334 2.72156 2.72744 2.74647 2.76087 2.79026 2.79798 2.81165 2.84010 2.89366 3.08044 3.08334 3.09807 3.10684 3.10956 3.12598 3.13352 3.14798 3.16876 3.17216 3.17761 3.19764 3.20628 3.27722 3.28760 3.29888 3.30370 3.33014 3.33258 3.35481 3.49753 3.52964 3.67032 3.70087 3.71262 3.72750 3.75900 3.78607 3.80235 3.81016 3.82169 3.83824 3.84711 3.86860 3.87841 3.88587 3.89986 3.91491 3.91967 3.93589 3.93727 3.95270 3.96701 3.97308 4.09699 4.22585 4.23921 4.35999 4.65155 4.65393 4.96770 4.99113 5.01425 5.03482 5.05360 5.09441 5.17089 5.30989 5.36641 5.39703 5.40566 5.43262 5.48860 5.55369 5.64568 5.65844 5.65976 5.68959 5.73530 5.74284 5.75548 6.31027 6.31785 6.33448 6.39266 6.41359 6.44076 6.46585 6.57833 6.64682 14.54571 49.85839 49.89719 49.90717 49.91995 49.93343 49.94930 49.96705 66.82883 66.84909 66.85889 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 -0.669639 0.516699 0.487715 0.331706 -0.742667 0.395860 -0.877905 0.498694 0.360600 0.344176 -0.744780 0.418197 -0.730740 0.312095 0.414334 -0.689520 0.395072 0.319553 -0.643953 0.299437 0.351114 0.999201 -0.455307 -0.458524 -0.431418 -0.00000 -4.2845 3.7122 1.1108 5.7768 -88.5821 -70.2643 -57.4987 -10.8187 -0.8749 3.4217 -16.4670 1.8508 14.6163 -10.8187 -0.8749 3.4217 -81.2786 18.0878 34.0647 32.6044 29.7302 -19.1001 13.7422 14.8571 18.7896 2.8539 -1598.2338 -896.4918 -441.6136 -90.6725 77.9268 -11.3118 -40.8888 -51.7143 66.1767 -485.6411 -364.9860 -240.8546 1.6063 10.9191 -41.7799 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-VELLON LAMSABHI 25-Apr-2023 0 Electronicspectrum 7H2O-BF3/ CONF54 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.07597 RMSD=1.177e-09 PG=C01 [X(B1F3H14O7)] 0 0.7181621989 1.8491075978 0.8675313557 0 1.6290736118 1.4497070231 1.1405652128 0 0.7696968651 2.0552863831 -0.1353373608 0 3.6886976093 1.3013487807 1.1619277241 0 2.5873177093 -1.4840095619 0.1064652248 0 1.8492259062 -1.8203808865 0.661806233 0 -1.1137256667 0.035053419 1.1512525072 0 0.0054202486 1.1349608665 0.9926513386 0 2.1520825563 -1.1650012134 -0.7084347963 0 -1.6446603657 0.2758076315 1.9212745992 0 2.9456851047 0.7882256785 1.5048205002 0 2.9210684107 -0.051053922 0.9727849138 0 0.4708457453 -2.1918398902 1.7546990855 0 -0.003784924 -2.9697400142 1.4361950829 0 -0.1257848469 -1.4380529296 1.5622221555 0 0.9182243826 2.2465082207 -1.6589239933 0 0.9928460816 1.3080561502 -1.9519923709 0 0.0847621721 2.5666642599 -2.0281735018 0 1.1114606915 -0.4423981153 -2.0783569084 0 0.2370251864 -0.7226047162 -1.7497412762 0 1.1914927569 -0.8188688202 -2.9642284244 0 -1.9526104666 -0.1915664349 -0.024842134 0 -2.1496608917 0.9997963793 -0.7610352083 0 -1.2756724514 -1.1267208312 -0.8701906823 0 -3.20496279 -0.7259119983 0.3408053782 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7182,1.8491,.8675;1.6291,1.4497,1.1406;.7697,2.0553,-.1353;3.6887,1.3013,1.1619;2.5873,-1.484,.1065;1.8492,-1.8204,.6618;-1.1137,.0351,1.1513;.0054,1.135,.9927;2.1521,-1.165,-.7084;-1.6447,.2758,1.9213;2.9457,.7882,1.5048;2.9211,-.0511,.9728;.4708,-2.1918,1.7547;-.0038,-2.9697,1.4362;-.1258,-1.4381,1.5622;.9182,2.2465,-1.6589;.9928,1.3081,-1.952;.0848,2.5667,-2.0282;1.1115,-.4424,-2.0784;.237,-.7226,-1.7497;1.1915,-.8189,-2.9642;-1.9526,-.1916,-.0248;-2.1497,.9998,-.761;-1.2757,-1.1267,-.8702;-3.205,-.7259,.3408; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 7H2O-BF3/ CONF54 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 621 A 555 A 555 792 621 51 51 810.0396083853 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) -0.0263192186 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.031420 0.000000 1.025140 1.653234 0.000000 3.034928 2.065071 3.282055 0.000000 3.896490 3.254887 3.986080 3.175730 0.000000 3.845357 3.312273 4.101417 3.657728 0.983020 0.000000 2.593666 3.086148 3.046955 4.966577 4.134834 3.530053 0.000000 1.016692 1.660480 1.644225 3.690917 3.782926 3.499017 1.577161 0.000000 3.691158 3.244848 3.551012 3.455767 0.977373 1.548808 3.945133 3.576546 0.000000 3.027966 3.564391 3.636663 5.483890 4.929516 4.264681 0.965810 2.079243 4.838032 0.000000 2.548228 1.517796 3.005077 0.965887 2.692003 2.952579 4.143802 3.004613 3.056697 4.637594 0.000000 2.911097 1.987381 3.208271 1.566532 1.707414 2.091906 4.039657 3.147702 2.158406 4.674650 0.994011 0.000000 4.144573 3.870338 4.658286 4.786263 2.774374 1.797868 2.798941 3.444552 3.154042 3.254596 3.881760 3.346333 0.000000 4.905699 4.720714 5.321549 5.652597 3.269463 2.313948 3.215889 4.128606 3.536140 3.668972 4.777697 4.157913 0.965323 0.000000 3.464140 3.405361 3.985852 4.713261 3.079329 2.203994 1.820705 2.638565 3.227866 2.318021 3.793882 3.399194 0.980413 1.541698 0.000000 2.565332 2.996221 1.542706 4.065225 4.451880 4.774111 4.112961 3.016554 3.750231 4.823884 4.030690 4.026918 5.617108 6.135072 5.004171 0.000000 2.884077 3.160500 1.976963 4.118757 3.817750 4.165627 3.960847 3.110611 3.001046 4.798351 4.004168 3.757598 5.124580 5.547308 4.598060 0.985977 0.000000 3.049785 3.697756 2.076890 4.976557 5.217991 5.440174 4.237237 3.343868 4.465518 4.882322 4.881575 4.889052 6.091186 6.531574 5.382660 0.966180 1.553871 0.000000 3.752858 3.769542 3.182853 4.492466 2.834882 3.154620 3.950923 3.625256 1.865941 4.910099 4.209272 3.568935 4.261837 4.470269 3.971891 2.728274 1.759013 3.179793 0.000000 3.700718 3.874353 3.256796 4.948560 3.090164 3.101591 3.288516 3.320378 2.224293 4.244281 4.495733 3.881651 3.807155 3.906123 3.407726 3.047608 2.176179 3.304542 0.975265 0.000000 4.693029 4.710334 4.054788 5.268446 3.438008 3.818870 4.793787 4.569586 2.476115 5.754148 5.062839 4.368186 4.967158 5.041692 4.754720 3.342908 2.363872 3.682782 0.965869 1.547661 0.000000 3.477601 4.108578 3.531503 5.954962 4.722139 4.192670 1.462287 2.574656 4.273567 2.025004 5.224286 4.976721 3.611233 3.694699 2.722094 4.105621 3.826028 3.971405 3.697076 2.837566 4.349584 0.000000 3.405579 4.254097 3.166734 6.154279 5.418562 5.095976 2.379230 2.781737 4.816027 2.823822 5.580449 5.461018 4.835547 5.018946 3.928958 3.431095 3.374723 3.008880 3.801339 3.104912 4.396011 1.414268 0.000000 3.981282 4.372490 3.853403 5.888123 4.000526 3.548685 2.337130 3.197903 3.431783 3.145714 5.208412 4.708105 3.327890 3.214628 2.708468 4.100483 3.499230 4.102780 2.761588 1.795877 3.250642 1.430864 2.301705 0.000000 4.722190 5.361049 4.874392 7.232329 5.846378 5.181286 2.368368 3.767534 5.476462 2.436364 6.440343 6.195409 4.202334 4.059825 3.388265 5.462131 5.197648 5.222586 4.956232 4.027118 5.500974 1.409826 2.303429 2.312860 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:-.9271,.9889,-1.6697;-1.813,.4774,-1.5377;-.9088,1.7413,-.9737;-3.8399,.2811,-1.1944;-2.3667,-1.3239,1.1162;-1.6511,-1.8987,.7643;1.0486,-.5905,-1.0961;-.1589,.359,-1.4536;-1.8948,-.575,1.5307;1.4802,-.8297,-1.9263;-3.082,-.3124,-1.2738;-2.9231,-.6802,-.3641;-.3462,-2.7968,-.0859;.2328,-3.226,.5563;.1846,-2.055,-.4454;-.938,2.7834,.1634;-.8888,2.1923,.951;-.112,3.2847,.165;-.8147,.8444,2.0787;.0507,.452,1.8589;-.7752,1.0554,3.0204;2.0092,-.0598,-.1296;2.1482,1.3424,-.2501;1.5113,-.3436,1.1815;3.2717,-.6682,-.2831; 0.7980614 0.5318677 0.4551730 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= 4.86D-05 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 621 621 621 621 621 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.081384015248 -860.116288160788 -0.034904145539 -860.116447630230 -0.000159469442 -860.116603670604 -0.000156040374 -860.116612153984 -0.000008483380 -860.116613014991 -0.000000861007 -860.116613040796 -0.000000025805 -860.116613051219 -0.000000010423 -860.116613051244 -0.000000000025 -860.116613051272 -0.000000000028 -860.116613051 10 8.571611528749e+02 -3.659544485021e+03 1.132242156602e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323838584 LenY= 11323452322 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1871.900S Tue Apr 25 09:33:10 2023 -24.64503 -24.63759 -24.63448 -19.17452 -19.14017 -19.13751 -19.13459 -19.12934 -19.12497 -19.11568 -6.84510 -1.19254 -1.15180 -1.14579 -1.07867 -1.03250 -1.02472 -1.01944 -1.01645 -1.00699 -0.99608 -0.57699 -0.57242 -0.56974 -0.55046 -0.54171 -0.54007 -0.53370 -0.52425 -0.52054 -0.49527 -0.49300 -0.44356 -0.43179 -0.42679 -0.41470 -0.41357 -0.40849 -0.40668 -0.40023 -0.39239 -0.38455 -0.38216 -0.36712 -0.36030 -0.34090 -0.33719 -0.33463 -0.32878 -0.32260 -0.31904 -0.00650 0.01982 0.02530 0.02938 0.05378 0.06770 0.07791 0.08483 0.10664 0.11253 0.11629 0.12517 0.13333 0.13795 0.14171 0.14630 0.15356 0.16175 0.16843 0.17655 0.17909 0.18719 0.19443 0.19998 0.20365 0.20651 0.21626 0.22327 0.23061 0.24097 0.24228 0.24397 0.24769 0.25415 0.25954 0.26534 0.26742 0.27238 0.27457 0.28748 0.28807 0.29103 0.29905 0.30179 0.30881 0.31138 0.31838 0.32387 0.33607 0.35087 0.36185 0.37526 0.38495 0.39414 0.40289 0.41280 0.42630 0.43918 0.44577 0.45285 0.45806 0.46891 0.47343 0.49304 0.49737 0.50435 0.51741 0.52447 0.52899 0.53488 0.54654 0.54870 0.55264 0.56837 0.57746 0.58016 0.59433 0.60587 0.60864 0.61912 0.63327 0.63439 0.64733 0.65848 0.66145 0.69301 0.69851 0.70645 0.71163 0.72386 0.72660 0.74416 0.75815 0.76270 0.78138 0.79598 0.80901 0.82783 0.83477 0.85146 0.86108 0.86906 0.87720 0.88895 0.90336 0.91188 0.91412 0.92484 0.94066 0.95371 0.95878 0.96396 0.96914 0.97768 0.98911 1.00420 1.01070 1.01425 1.02141 1.03480 1.03721 1.04710 1.05156 1.06121 1.06512 1.07727 1.08785 1.10357 1.10710 1.10985 1.11882 1.12091 1.13730 1.14068 1.15265 1.16191 1.17047 1.18176 1.19526 1.20333 1.20951 1.21223 1.23567 1.23926 1.24825 1.25430 1.26543 1.27826 1.28384 1.29548 1.30865 1.32820 1.33371 1.33635 1.34391 1.35397 1.35717 1.36384 1.36816 1.38786 1.38925 1.39874 1.41395 1.42085 1.43085 1.44127 1.45418 1.46654 1.47752 1.49186 1.49262 1.51188 1.51654 1.53253 1.54576 1.54670 1.55952 1.56805 1.58003 1.58355 1.60046 1.61542 1.63402 1.64474 1.65751 1.66470 1.68342 1.70011 1.70353 1.70829 1.73003 1.74275 1.75055 1.78177 1.79368 1.80092 1.81194 1.83378 1.85339 1.86035 1.88033 1.92235 1.94056 1.95839 1.96261 2.00270 2.02986 2.04981 2.08946 2.11960 2.18262 2.20421 2.21651 2.23520 2.26105 2.28468 2.28561 2.34590 2.37628 2.38041 2.39248 2.40928 2.52805 2.55953 2.60906 2.67017 2.69863 2.72350 2.74010 2.74597 2.77001 2.78487 2.79592 2.81963 2.82502 2.84178 2.85903 2.86782 2.92436 2.93584 2.95988 2.99424 3.02699 3.08021 3.13439 3.15263 3.15918 3.19220 3.20147 3.23097 3.24879 3.26353 3.26795 3.29244 3.30382 3.32221 3.32623 3.33779 3.37187 3.38085 3.40440 3.41147 3.41992 3.43444 3.45116 3.46350 3.46921 3.48384 3.49165 3.49526 3.50956 3.51357 3.56265 3.57340 3.57725 3.59338 3.61213 3.65167 3.67057 3.78300 3.79557 3.81045 3.83435 3.83912 3.90018 3.96275 3.98363 4.02584 4.02921 4.04145 4.05841 4.08793 4.10193 4.11661 4.12713 4.15783 4.18011 4.20568 4.22162 4.24055 4.24802 4.26286 4.33134 4.34273 4.34296 4.36130 4.36546 4.38817 4.44226 4.61626 4.63064 4.63913 4.64679 4.65407 4.66076 4.66447 4.67122 4.69013 4.69702 4.70345 4.72095 4.73819 4.74463 4.76714 4.79042 4.81131 4.83590 4.85680 4.87537 4.89119 4.89873 4.90606 4.91114 4.93415 4.96119 4.97094 4.98417 5.03549 5.04339 5.05492 5.06459 5.08319 5.10476 5.10984 5.12099 5.14584 5.16070 5.16521 5.18367 5.20031 5.20598 5.23837 5.25178 5.26386 5.28097 5.29169 5.29692 5.31470 5.31707 5.33756 5.35394 5.37366 5.38588 5.39221 5.40782 5.42525 5.44534 5.45395 5.46207 5.46416 5.47463 5.48195 5.50173 5.52713 5.54764 5.56262 5.58200 5.59125 5.60318 5.60777 5.62551 5.63705 5.64083 5.66972 5.70353 5.70697 5.72626 5.74744 5.76531 5.79339 5.80612 5.82497 5.84014 5.88574 5.93342 5.94290 5.95364 5.98719 6.10455 6.38608 6.42891 6.48209 6.50194 6.54593 6.55945 6.65393 6.65475 6.65884 6.66199 6.66862 6.70907 6.73381 6.74140 6.76271 6.79556 6.81520 6.86742 6.88058 6.91166 6.93165 6.93949 6.96757 6.97822 6.98796 7.00358 7.01338 7.02829 7.03684 7.04886 7.08755 7.11107 7.12854 7.13410 7.16063 7.22421 7.35102 7.36528 7.39188 7.42465 7.44141 7.66120 8.04556 8.06505 14.37318 14.38009 14.38616 14.39461 14.39870 14.40413 14.40799 14.41423 14.41746 14.42438 14.43401 14.44172 14.45047 14.45548 14.46740 14.47377 14.48574 14.49882 14.50764 14.54475 14.59073 14.66411 14.67123 14.67475 14.67777 14.68859 14.71104 14.86036 14.88394 14.97984 15.03335 15.05178 15.06647 15.07847 15.08004 15.99007 19.33852 19.34768 19.35907 19.36433 19.37181 19.39213 19.40271 19.40797 19.43973 19.46621 19.48233 19.56469 19.57948 19.62693 19.64876 49.98969 50.03190 50.03447 50.03952 50.06442 50.07971 50.17836 66.98800 67.06548 67.07482 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 -0.909316 0.627103 0.610878 0.302314 -0.860317 0.461147 -1.080571 0.693688 0.400622 0.312913 -0.840606 0.521289 -0.794444 0.290944 0.498855 -0.763033 0.464993 0.286361 -0.678850 0.364123 0.311218 1.280104 -0.469934 -0.470423 -0.559058 -0.00000 -4.5825 3.6508 0.9457 5.9349 -87.5111 -69.3695 -57.0187 -10.5511 -0.7383 3.3125 -16.2113 1.9302 14.2811 -10.5511 -0.7383 3.3125 -82.5259 17.8777 32.6477 30.1817 28.7603 -18.5806 12.3286 14.6462 17.8870 2.6917 -1588.1284 -886.5099 -439.1464 -87.3061 76.9182 -10.7084 -41.2035 -50.2658 65.1995 -479.7518 -360.2357 -239.7621 1.1390 11.2032 -40.9506 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-VELLON LAMSABHI 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF54 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.1166131 RMSD=2.376e-09 Dipole=1.7912697,1.1346982,-0.9776577 Quadrupole=-11.9906428,3.2902709,8.7003719,4.1920401,-7.3270518,3.394956 PG=C01 [X(B1F3H14O7)] 0 0.7181621989 1.8491075978 0.8675313557 0 1.6290736118 1.4497070231 1.1405652128 0 0.7696968651 2.0552863831 -0.1353373608 0 3.6886976093 1.3013487807 1.1619277241 0 2.5873177093 -1.4840095619 0.1064652248 0 1.8492259062 -1.8203808865 0.661806233 0 -1.1137256667 0.035053419 1.1512525072 0 0.0054202486 1.1349608665 0.9926513386 0 2.1520825563 -1.1650012134 -0.7084347963 0 -1.6446603657 0.2758076315 1.9212745992 0 2.9456851047 0.7882256785 1.5048205002 0 2.9210684107 -0.051053922 0.9727849138 0 0.4708457453 -2.1918398902 1.7546990855 0 -0.003784924 -2.9697400142 1.4361950829 0 -0.1257848469 -1.4380529296 1.5622221555 0 0.9182243826 2.2465082207 -1.6589239933 0 0.9928460816 1.3080561502 -1.9519923709 0 0.0847621721 2.5666642599 -2.0281735018 0 1.1114606915 -0.4423981153 -2.0783569084 0 0.2370251864 -0.7226047162 -1.7497412762 0 1.1914927569 -0.8188688202 -2.9642284244 0 -1.9526104666 -0.1915664349 -0.024842134 0 -2.1496608917 0.9997963793 -0.7610352083 0 -1.2756724514 -1.1267208312 -0.8701906823 0 -3.20496279 -0.7259119983 0.3408053782