Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 7H2O-BF3/ CONF11 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:.7142,1.5734,1.1399;1.287,.759,1.4587;1.1366,1.8632,.2343;1.5416,-1.1366,1.9704;-.3539,1.811,-2.7271;-.6034,.951,-2.3681;-1.6162,.6878,.5623;-.2155,1.2165,.9287;-1.0195,2.4106,-2.3758;-2.2119,.8101,1.3094;2.1473,-.388,1.7501;2.4865,-.585,.8564;.4122,-2.374,2.3301;.0723,-2.1515,3.2034;-.3256,-2.186,1.734;1.7886,2.126,-1.0692;2.2608,1.2803,-1.1895;1.0463,2.085,-1.716;2.7461,-.5304,-.9981;1.9984,-1.0076,-1.3749;3.5238,-.9028,-1.4278;-1.8844,-.5339,-.1722;-1.838,-1.6758,.6655;-3.1456,-.5067,-.7769;-.8909,-.6721,-1.1614; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071893/Gau-9515.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071893/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF11 #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/ CONF11 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 R25 1 1 1 2 3 4 4 5 5 5 7 7 7 11 12 13 13 16 16 17 19 19 22 22 22 2 3 8 11 16 11 13 6 9 18 8 10 22 12 19 14 15 17 18 19 20 21 23 24 25 1.0454 1.0404 1.018 1.4631 1.4809 0.9878 1.7135 0.9648 0.9622 1.7488 1.5414 0.9634 1.4504 0.976 1.8734 0.9632 0.9669 0.976 0.9854 1.8843 0.9637 0.9634 1.417 1.399 1.4088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 2 2 3 6 6 9 8 8 10 2 2 4 11 4 4 14 3 3 17 16 12 12 12 17 17 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 11 11 11 12 13 13 13 16 16 16 17 19 19 19 19 19 19 22 22 22 22 22 22 3 8 8 9 18 18 10 22 22 4 12 12 19 14 15 15 17 18 18 19 17 20 21 20 21 21 23 24 25 24 25 25 105.0683 106.8912 106.732 103.9272 97.5585 104.1943 109.5106 125.2593 112.6675 106.1444 100.3825 105.3296 161.5735 104.836 103.4791 104.17 99.6572 103.8067 104.3276 160.8512 95.3277 105.3743 122.8258 103.6673 122.2793 105.1018 111.9224 111.6651 107.9286 107.499 108.2397 109.5214 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 1 1 11 1 5 1 1 11 1 5 2 3 4 8 18 2 3 4 8 18 11 16 13 7 16 11 16 13 7 16 17 12 5 4 7 17 12 5 4 7 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 173.5676 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.1389 177.3552 180.8063 172.766 180.8888 178.1202 182.3107 181.7147 175.5723 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 2 2 12 12 8 8 8 10 10 10 2 4 11 11 11 3 18 16 16 16 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 11 11 11 11 7 7 7 7 7 7 11 11 12 12 12 16 16 17 17 17 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 13 13 13 13 22 22 22 22 22 22 12 12 19 19 19 17 17 19 19 19 10 22 10 22 4 12 4 12 17 18 17 18 3 17 3 17 14 15 14 15 23 24 25 23 24 25 19 19 17 20 21 19 19 12 20 21 96.3151 -42.9968 -151.9491 68.739 -129.5012 -20.7543 -17.7305 91.0164 17.1775 123.9752 -94.6471 12.1506 -51.397 50.7097 54.2673 156.374 -73.3705 35.0601 -178.6312 -70.2005 81.6976 -157.7295 -37.3029 -55.9077 64.6652 -174.9082 -5.4414 104.6392 27.7373 -78.0316 162.0394 19.4166 -87.6396 -39.632 67.6281 -174.2894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 508 337 798.1924723778 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= 1.59D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 34 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00192 0.00249 0.00411 0.00561 0.00838 0.00930 0.01263 0.01513 0.01765 0.01806 0.02012 0.02313 0.02467 0.03148 0.03547 0.03738 0.03924 0.04809 0.05599 0.05821 0.05982 0.06266 0.06685 0.06903 0.07039 0.07699 0.07979 0.08503 0.08905 0.09122 0.10428 0.10798 0.11475 0.11785 0.12318 0.12570 0.13839 0.14322 0.14844 0.15695 0.16277 0.16580 0.17097 0.18915 0.23439 0.25386 0.26222 0.35608 0.38412 0.40419 0.41063 0.42912 0.43457 0.45434 0.49573 0.50118 0.50437 0.51861 0.52060 0.54446 0.54749 0.54800 0.54894 0.55091 0.55410 0.57638 0.99667 5.01194 -1.81832800e-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 R25 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 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 1.95594 1.94131 1.92597 2.86583 2.92984 1.86251 3.34043 1.83579 1.82484 3.41888 2.93928 1.82314 2.72591 1.85221 3.48043 1.82466 1.83937 1.84816 1.85827 3.58897 1.83720 1.82440 2.70204 2.66190 2.71456 1.82729 1.85331 1.86015 1.82968 1.65036 1.93806 1.98145 2.12374 1.96576 1.83638 1.71323 1.83418 2.79055 1.92639 1.74024 1.83369 1.70300 1.81199 1.81172 2.72885 1.66330 1.79035 2.17348 1.67516 2.21895 1.84727 1.96439 1.96629 1.87704 1.88254 1.87658 1.89395 3.01008 3.00388 3.02096 3.13270 2.97127 3.19475 3.09677 3.15518 3.19045 2.99373 1.62883 -0.81201 -2.72577 1.11658 -2.43297 -0.56082 -0.50235 1.36979 0.44767 2.28808 -1.47673 0.36368 -0.85909 0.86945 0.99382 2.72236 -1.10689 0.79918 -2.87614 -0.97007 1.37012 -2.77981 -0.69358 -1.07254 1.06072 -3.13623 -0.10711 1.78235 0.71625 -0.98279 -3.06916 0.50792 -1.34751 -1.06885 0.73365 2.74186 0.00001 0.00004 0.00003 0.00001 0.00001 -0.00000 0.00001 0.00002 0.00000 -0.00000 -0.00001 0.00001 0.00009 -0.00001 0.00001 0.00000 0.00002 -0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00007 0.00000 -0.00002 0.00001 0.00001 -0.00002 -0.00000 0.00004 -0.00002 -0.00002 -0.00000 -0.00001 0.00001 0.00002 -0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00001 -0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00003 0.00000 -0.00003 -0.00001 0.00000 0.00002 0.00002 0.00001 -0.00000 0.00000 -0.00000 -0.00002 0.00003 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00013 -0.00011 0.00006 0.00040 0.00030 0.00001 -0.00005 0.00001 0.00001 0.00040 -0.00031 -0.00001 -0.00007 0.00005 -0.00064 0.00002 0.00002 -0.00002 -0.00003 0.00046 0.00001 0.00001 0.00002 -0.00004 0.00010 -0.00001 -0.00012 -0.00006 -0.00005 0.00013 0.00010 -0.00039 0.00056 0.00028 0.00007 -0.00004 -0.00005 0.00026 -0.00014 -0.00005 -0.00008 0.00059 0.00021 -0.00001 -0.00070 0.00050 -0.00013 -0.00093 0.00017 0.00051 -0.00001 0.00003 0.00004 -0.00006 0.00003 -0.00005 0.00002 -0.00010 -0.00000 -0.00024 -0.00006 -0.00048 0.00033 0.00004 0.00000 0.00011 -0.00031 0.00047 -0.00026 0.00036 -0.00038 -0.00017 -0.00027 -0.00034 -0.00044 0.00030 0.00050 0.00045 0.00065 -0.00036 0.00020 -0.00043 0.00013 0.00120 0.00101 0.00129 0.00110 0.00001 0.00009 0.00010 -0.00046 -0.00038 -0.00038 0.00123 0.00129 -0.00129 -0.00157 -0.00083 -0.00178 -0.00217 0.00195 0.00191 0.00229 0.00003 0.00006 0.00003 -0.00001 -0.00004 -0.00000 0.00011 0.00001 0.00001 -0.00021 0.00005 0.00001 0.00023 -0.00001 0.00019 0.00000 0.00001 -0.00000 0.00004 0.00024 0.00001 0.00000 -0.00003 0.00000 -0.00018 -0.00001 -0.00004 -0.00009 -0.00001 -0.00012 0.00001 0.00026 -0.00022 -0.00023 0.00001 -0.00012 0.00001 0.00007 -0.00005 0.00000 0.00002 -0.00007 0.00008 -0.00006 -0.00009 0.00000 0.00007 -0.00021 -0.00005 0.00019 0.00003 -0.00011 -0.00007 0.00002 0.00003 0.00010 0.00004 0.00001 0.00013 -0.00016 0.00004 0.00047 -0.00007 -0.00014 -0.00000 -0.00025 -0.00000 -0.00043 -0.00005 -0.00043 -0.00005 -0.00015 -0.00017 -0.00025 -0.00027 -0.00007 -0.00014 -0.00000 -0.00007 -0.00003 -0.00005 -0.00003 -0.00004 -0.00004 -0.00005 0.00012 0.00011 0.00001 -0.00008 -0.00007 0.00017 0.00008 0.00010 0.00027 0.00024 -0.00018 -0.00014 -0.00011 0.00022 0.00017 -0.00014 -0.00008 0.00000 -0.00009 -0.00005 0.00009 0.00039 0.00026 0.00001 0.00006 0.00002 0.00002 0.00019 -0.00026 -0.00000 0.00016 0.00004 -0.00045 0.00002 0.00003 -0.00003 0.00000 0.00070 0.00001 0.00001 -0.00001 -0.00004 -0.00008 -0.00002 -0.00016 -0.00015 -0.00006 0.00002 0.00010 -0.00013 0.00035 0.00005 0.00008 -0.00017 -0.00004 0.00033 -0.00019 -0.00005 -0.00006 0.00052 0.00029 -0.00007 -0.00079 0.00050 -0.00006 -0.00114 0.00012 0.00069 0.00001 -0.00008 -0.00004 -0.00004 0.00006 0.00005 0.00005 -0.00009 0.00013 -0.00040 -0.00002 -0.00001 0.00025 -0.00010 0.00000 -0.00014 -0.00031 0.00004 -0.00031 -0.00007 -0.00043 -0.00032 -0.00043 -0.00060 -0.00071 0.00023 0.00036 0.00045 0.00058 -0.00040 0.00015 -0.00046 0.00009 0.00116 0.00095 0.00141 0.00121 0.00002 0.00001 0.00003 -0.00029 -0.00030 -0.00028 0.00150 0.00152 -0.00147 -0.00171 -0.00094 -0.00155 -0.00199 0.00181 0.00184 0.00229 1.95584 1.94126 1.92606 2.86623 2.93010 1.86252 3.34048 1.83581 1.82486 3.41907 2.93902 1.82313 2.72606 1.85225 3.47998 1.82468 1.83940 1.84814 1.85827 3.58967 1.83721 1.82441 2.70203 2.66186 2.71448 1.82728 1.85315 1.86000 1.82962 1.65038 1.93817 1.98132 2.12409 1.96581 1.83647 1.71306 1.83414 2.79088 1.92620 1.74019 1.83363 1.70352 1.81228 1.81165 2.72806 1.66380 1.79029 2.17234 1.67528 2.21964 1.84728 1.96431 1.96625 1.87700 1.88260 1.87663 1.89401 3.00999 3.00401 3.02057 3.13268 2.97126 3.19500 3.09667 3.15518 3.19031 2.99342 1.62887 -0.81232 -2.72584 1.11615 -2.43329 -0.56126 -0.50295 1.36908 0.44791 2.28844 -1.47628 0.36425 -0.85948 0.86960 0.99337 2.72245 -1.10573 0.80013 -2.87473 -0.96886 1.37013 -2.77981 -0.69355 -1.07283 1.06042 -3.13651 -0.10561 1.78388 0.71478 -0.98450 -3.07011 0.50637 -1.34950 -1.06704 0.73549 2.74415 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000017 0.001784 0.000555 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.443180e-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 R25 1 1 1 2 3 4 4 5 5 5 7 7 7 11 12 13 13 16 16 17 19 19 22 22 22 2 3 8 11 16 11 13 6 9 18 8 10 22 12 19 14 15 17 18 19 20 21 23 24 25 1.035 1.0273 1.0192 1.5165 1.5504 0.9856 1.7677 0.9715 0.9657 1.8092 1.5554 0.9648 1.4425 0.9801 1.8418 0.9656 0.9734 0.978 0.9834 1.8992 0.9722 0.9654 1.4299 1.4086 1.4365 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 2 2 3 6 6 9 8 8 10 2 2 4 11 4 4 14 3 3 17 16 12 12 12 17 17 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 11 11 11 12 13 13 13 16 16 16 17 19 19 19 19 19 19 22 22 22 22 22 22 3 8 8 9 18 18 10 22 22 4 12 12 19 14 15 15 17 18 18 19 17 20 21 20 21 21 23 24 25 24 25 25 104.6962 106.1867 106.5787 104.8329 94.5587 111.0429 113.529 121.6813 112.6297 105.217 98.1609 105.0905 159.8866 110.3741 99.7083 105.063 97.5748 103.8195 103.804 156.3516 95.3002 102.5795 124.5314 95.9794 127.1363 105.8407 112.5515 112.66 107.5462 107.8618 107.5203 108.5155 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A33 A34 A35 A36 A37 A38 A39 A40 A41 1 1 11 1 5 1 1 11 1 2 3 4 8 18 2 3 4 8 11 16 13 7 16 11 16 13 7 17 12 5 4 7 17 12 5 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 172.4649 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 172.1096 173.0885 179.4907 170.2414 183.0457 177.4317 180.7783 182.7992 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 2 2 12 12 8 8 8 10 10 10 2 4 11 11 11 3 18 16 16 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 11 11 11 11 7 7 7 7 7 7 11 11 12 12 12 16 16 17 17 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 13 13 13 13 22 22 22 22 22 22 12 12 19 19 19 17 17 19 19 10 22 10 22 4 12 4 12 17 18 17 18 3 17 3 17 14 15 14 15 23 24 25 23 24 25 19 19 17 20 21 19 19 12 20 93.325 -46.5247 -156.1751 63.9751 -139.3987 -32.1328 -28.7827 78.4832 25.6497 131.0972 -84.6103 20.8372 -49.2221 49.8158 56.942 155.9798 -63.4202 45.7895 -164.7907 -55.5811 78.5018 -159.2716 -39.7389 -61.4518 60.7747 -179.6926 -6.1368 102.1214 41.0382 -56.3097 -175.8501 29.1019 -77.2065 -61.2408 42.0353 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0250495753 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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:.7142,1.5734,1.1399;1.287,.759,1.4587;1.1366,1.8632,.2343;1.5416,-1.1366,1.9704;-.3539,1.811,-2.7271;-.6034,.951,-2.3681;-1.6162,.6878,.5623;-.2155,1.2165,.9287;-1.0195,2.4106,-2.3758;-2.212,.8101,1.3094;2.1473,-.388,1.7501;2.4865,-.585,.8564;.4122,-2.374,2.3301;.0723,-2.1515,3.2034;-.3256,-2.186,1.734;1.7886,2.1259,-1.0692;2.2608,1.2802,-1.1895;1.0463,2.085,-1.716;2.7461,-.5304,-.9981;1.9984,-1.0076,-1.3749;3.5237,-.9028,-1.4278;-1.8844,-.5339,-.1722;-1.838,-1.6758,.6655;-3.1456,-.5067,-.7769;-.8909,-.6721,-1.1614; 0.000000 1.045425 0.000000 1.040445 1.655592 0.000000 2.952719 1.979940 3.489570 0.000000 4.018814 4.617380 3.315732 5.860783 0.000000 3.798593 4.272560 3.260675 5.270891 0.964783 0.000000 2.559059 3.039300 3.011179 3.909416 3.697997 3.111630 0.000000 1.017992 1.657607 1.651874 3.116063 3.706454 3.330176 1.541373 0.000000 4.008342 4.769811 3.429445 6.167011 0.962210 1.517738 3.457807 3.604488 0.000000 3.028791 3.502487 3.671187 4.279728 4.554975 4.016414 0.963373 2.072628 4.190992 0.000000 2.504612 1.463099 2.896033 0.987809 5.580063 5.130176 4.090505 2.971835 5.906250 4.542293 0.000000 2.807124 1.899450 2.864057 1.561436 5.162409 4.722725 4.305670 3.248292 5.631411 4.922072 0.975991 0.000000 4.133946 3.367542 4.782342 1.713493 6.608838 5.844661 4.076058 3.905049 6.862028 4.250469 2.700184 3.110441 0.000000 4.306340 3.604208 5.105462 2.170007 7.145219 6.412771 4.229450 4.074326 7.289174 4.192386 3.086618 3.713522 0.963170 0.000000 3.945455 3.368822 4.558788 2.154859 5.989853 5.171555 3.361131 3.498171 6.204855 3.565836 3.057411 3.352727 0.966939 1.522710 0.000000 2.517854 2.917218 1.480922 4.465932 2.727375 2.964746 4.040189 2.972432 3.110346 4.836718 3.794310 3.397656 5.805086 6.284649 5.560591 0.000000 2.811375 2.869285 1.905445 4.042719 3.079437 3.114705 4.295492 3.259314 3.666842 5.145021 3.381873 2.777723 5.399841 5.988619 5.220225 0.976032 0.000000 2.920240 3.448829 1.964869 4.920719 1.748769 2.105435 3.772504 3.056293 2.193003 4.625438 4.397860 3.977413 6.054338 6.564769 5.659079 0.985420 1.549102 0.000000 3.622902 3.134866 3.136630 3.260432 4.252281 3.910311 4.790472 3.941501 4.972651 5.630613 2.816283 1.873384 4.463478 5.237302 4.431728 2.824545 1.884313 3.200731 0.000000 3.825536 3.414138 3.401984 3.378864 3.912343 3.404666 4.437623 3.892906 4.668332 5.313822 3.189329 2.322855 4.255598 5.096971 4.056433 3.155419 2.310316 3.253715 0.963724 0.000000 4.540687 4.012022 4.013920 3.940962 4.908140 4.621088 5.736712 4.901702 5.702529 6.582153 3.501205 2.528695 5.095836 5.909231 5.143974 3.508944 2.533297 3.891988 0.963364 1.529904 0.000000 3.593647 3.793235 3.877762 4.085528 3.790566 2.944092 1.450417 2.657198 3.778026 2.027014 4.468825 4.490520 3.862858 4.223735 2.965273 4.622777 4.637711 4.222610 4.703517 4.092261 5.564204 0.000000 4.158792 4.040151 4.643084 3.662714 5.086271 4.198442 2.376165 3.326682 5.159222 2.595004 4.326320 4.464006 2.884754 3.211952 1.920802 5.533056 5.383253 5.304143 5.009321 4.396323 5.807569 1.416978 0.000000 4.785247 5.123245 4.997577 5.469447 4.119284 3.334579 2.357772 3.803136 3.948022 2.637902 5.866364 5.864645 5.079199 5.376187 4.132466 5.600256 5.708998 5.017044 5.895870 5.202780 6.712741 1.398986 2.270928 0.000000 3.593597 3.695374 3.533527 3.992645 2.984216 2.042813 2.312222 2.896773 3.315703 3.169720 4.217543 3.935160 4.096953 4.708277 3.315839 3.875196 3.707482 3.414892 3.643359 2.916481 4.428675 1.408781 2.289561 2.293248 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:-1.1426,.2347,1.7651;-1.3248,1.1275,1.2527;-1.7539,-.4706,1.3052;-.7868,2.6722,.137;-.7401,-3.1696,-.3324;-.1444,-2.4952,-.6805;1.2564,-.4769,1.2291;-.1818,-.0326,1.5611;-.3075,-3.467,.4739;1.853,-.1823,1.9258;-1.6506,2.2843,.4181;-2.0022,1.836,-.3743;.7585,3.267,-.3038;1.0987,3.6853,.4944;1.2909,2.4651,-.396;-2.6165,-1.3836,.5207;-2.7502,-.8374,-.277;-2.001,-2.0955,.2285;-2.4964,.4948,-1.5853;-1.679,.2316,-2.0227;-3.1268,.6418,-2.2988;1.8654,-.4275,-.0863;2.3551,.866,-.3943;2.9377,-1.3196,-.1928;.8784,-.7626,-1.034; 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0.6884345 0.6545765 0.4313758 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 -1.84949611e+00 9.65316375e-01 1.66935208e-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 0.000389021 0.000542195 0.000526268 -0.001110580 0.002678715 -0.000737373 -0.001026782 -0.000270285 0.002712967 0.000298384 -0.000639170 0.000389310 0.002801193 0.001454450 -0.002654453 -0.001682684 -0.006379693 0.002712008 0.000600345 0.002093931 0.001153384 -0.000192156 -0.000712152 -0.000571275 -0.003102590 0.003255140 0.000721956 -0.001590018 -0.000243677 0.000379889 0.001785397 -0.001114661 0.001687718 0.001118987 0.000048211 -0.002462976 0.002491915 -0.001438905 0.000331272 -0.000612148 -0.000256711 0.003219516 -0.004786680 0.001308179 -0.003786872 0.001550893 0.001853299 -0.001446190 0.001535644 -0.002265691 0.000101907 -0.000186434 0.000379428 -0.000925022 -0.000156538 0.002722021 0.002417944 -0.002821881 -0.001697141 -0.001369704 0.002627709 -0.000843321 -0.001014089 0.002267696 0.005434885 0.003677771 0.002371846 -0.007787065 0.006999922 -0.009231849 0.000434417 -0.005197759 0.006661310 0.001443602 -0.006866119 0.009231849 0.002853070 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.074685527040 -860.074687427574 -0.000001900534 -860.074687426682 0.000000000892 -860.074687450942 -0.000000024259 -860.074687451325 -0.000000000384 -860.074687451311 0.000000000014 -860.074687451 6 8.572797723417e+02 -3.663691423299e+03 1.133833856167e+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) PT17134.800S Tue Apr 25 12:34:20 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 -0.734748 0.495369 0.477671 0.457899 -0.594730 0.298820 -0.855942 0.550031 0.297276 0.334496 -0.791366 0.384726 -0.661350 0.314227 0.338151 -0.746980 0.368151 0.423417 -0.640112 0.314212 0.356447 1.006359 -0.465406 -0.463282 -0.463336 -0.00000 -24.65514 -24.64711 -24.63978 -19.17310 -19.13954 -19.13304 -19.13225 -19.12880 -19.12711 -19.12658 -6.85928 -1.20202 -1.16162 -1.15350 -1.07838 -1.03049 -1.02587 -1.02228 -1.01332 -1.01204 -1.00608 -0.58491 -0.57378 -0.56251 -0.55027 -0.54845 -0.54194 -0.53584 -0.53124 -0.52207 -0.50190 -0.49787 -0.44409 -0.43356 -0.42875 -0.42331 -0.41739 -0.41631 -0.40546 -0.40190 -0.39642 -0.38815 -0.38455 -0.37340 -0.36479 -0.33561 -0.33516 -0.33266 -0.32815 -0.32683 -0.32558 -0.00691 0.01972 0.02278 0.03157 0.06300 0.07748 0.07890 0.08888 0.10354 0.11529 0.12252 0.12752 0.13627 0.14389 0.14693 0.14931 0.15819 0.16214 0.17289 0.17988 0.18152 0.18842 0.19191 0.19454 0.20550 0.21773 0.22569 0.23084 0.23389 0.23652 0.24261 0.24842 0.25313 0.25436 0.26396 0.26816 0.27046 0.27753 0.27792 0.28658 0.29268 0.30285 0.30816 0.31003 0.31531 0.31708 0.32673 0.33494 0.34627 0.36308 0.37929 0.39389 0.40419 0.41358 0.42490 0.43719 0.44788 0.45438 0.47262 0.48816 0.50337 0.51299 0.52088 0.53248 0.54462 0.54976 0.55754 0.57702 0.57950 0.58639 0.58939 0.61426 0.62440 0.63284 0.64780 0.66793 0.67319 0.69210 0.69518 0.76712 0.93483 0.94882 0.95352 0.96581 0.97763 0.97998 0.98805 0.98990 1.01516 1.02125 1.02477 1.03822 1.05043 1.05783 1.06466 1.07208 1.07382 1.09200 1.10253 1.12404 1.12910 1.14832 1.19215 1.21990 1.22775 1.24269 1.26481 1.27968 1.28615 1.29767 1.31041 1.33053 1.33644 1.34763 1.35956 1.36145 1.37380 1.38664 1.39353 1.40473 1.40951 1.42436 1.42981 1.44209 1.44624 1.46070 1.46902 1.48848 1.49978 1.52204 1.52511 1.55453 1.57051 1.58575 1.59881 1.60164 1.61798 1.63667 1.64581 1.68551 1.69067 1.70399 1.73268 1.73753 1.78692 1.79243 1.79544 1.84493 1.88490 1.96944 2.00932 2.02110 2.03589 2.05148 2.06776 2.11109 2.13743 2.19168 2.21308 2.23593 2.25811 2.27963 2.28872 2.31194 2.33745 2.37454 2.38754 2.43598 2.45808 2.51990 2.52493 2.59725 2.61321 2.63029 2.67762 2.68551 2.70626 2.72978 2.75691 2.77705 2.79330 2.84779 2.89438 2.94063 3.07855 3.07947 3.09303 3.10378 3.11088 3.12318 3.13897 3.14812 3.15932 3.17119 3.18011 3.19092 3.21507 3.28239 3.29466 3.30578 3.31365 3.32623 3.34299 3.35269 3.48547 3.52309 3.66818 3.68510 3.70636 3.71442 3.73212 3.78032 3.80887 3.81350 3.81957 3.84025 3.84551 3.86662 3.87845 3.88748 3.89206 3.89942 3.91191 3.92835 3.93206 3.94536 3.95368 3.96154 4.09186 4.20963 4.23554 4.36414 4.64955 4.66237 4.98437 4.99072 5.00131 5.00261 5.02391 5.06244 5.18320 5.31377 5.37343 5.38103 5.39827 5.41244 5.46690 5.55786 5.62322 5.63742 5.64432 5.65770 5.71472 5.72267 5.74663 6.32175 6.34452 6.34554 6.41033 6.42634 6.45420 6.53534 6.64483 6.66557 14.55058 49.87355 49.88050 49.89467 49.90384 49.92923 49.94763 49.98393 66.83062 66.84877 66.86001 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 -0.659645 0.473164 0.452449 0.443012 -0.631998 0.305419 -0.828793 0.537817 0.307871 0.342850 -0.784295 0.376524 -0.681459 0.316503 0.344790 -0.708958 0.343310 0.399082 -0.663915 0.319374 0.362910 1.006633 -0.461049 -0.455903 -0.455696 -0.00000 3.15422396e-01 7.87482143e-01 8.87853184e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8017 2.0016 2.2567 3.1212 -74.3207 -91.4525 -55.7955 1.2397 7.3869 -14.1843 -0.4644 -17.5963 18.0607 1.2397 7.3869 -14.1843 33.1215 4.7951 -27.2028 -6.1960 -31.4036 52.3901 2.7031 4.0843 -5.1749 9.4429 -1480.1707 -1495.8997 -321.6989 39.9921 50.3914 -11.0481 -61.4685 32.2045 -85.4650 -498.6947 -274.8762 -238.9558 -30.4849 17.5442 -11.1785 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0746875 6.513E-9 3.03E-5 -2.8611431,-2.6498574,5.5110005,-11.7725034,-12.2916939,2.3539662 C01 [X(B1F3H14O7)] 0.4071582 0.5890282 0.9975824 0.000013597 0.000028362 0.000043204 -0.000003509 -0.000013319 -0.000007611 0.000019468 0.000000958 -0.000017943 0.000007463 -0.000000443 0.000000989 0.000003490 0.000021162 -0.000018371 0.000007461 -0.000012028 0.000012384 0.000014906 0.000114060 0.000083368 -0.000018971 -0.000032299 -0.000031216 -0.000000565 0.000007689 0.000004564 -0.000018813 -0.000025567 -0.000007901 0.000034098 -0.000018302 0.000000118 -0.000035432 -0.000002169 0.000010174 -0.000001337 -0.000004142 0.000006101 0.000002792 -0.000000319 0.000004058 -0.000010280 -0.000000838 -0.000013646 0.000022574 0.000010714 0.000013345 -0.000027205 0.000000797 -0.000006229 -0.000011566 -0.000011571 -0.000014764 0.000012095 0.000025200 -0.000038668 -0.000009044 0.000002835 0.000000488 0.000003310 -0.000028449 0.000023134 0.000070351 -0.000092879 -0.000107955 -0.000008293 0.000017520 0.000013765 -0.000012911 0.000011415 0.000002702 -0.000053678 0.000001612 0.000045908 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:.7242,1.5976,1.1896;1.3144,.8097,1.5092;1.1573,1.9083,.3115;1.6056,-1.0905,2.1095;-.3124,1.9414,-2.743;-.5632,1.1062,-2.3149;-1.5253,.5527,.5018;-.1784,1.1942,.9419;-1.0237,2.5559,-2.5217;-2.1928,.5427,1.1983;2.2075,-.3881,1.7693;2.3854,-.6339,.8373;.3848,-2.2814,2.5743;-.0491,-2.0154,3.3948;-.2745,-2.1215,1.8762;1.8706,2.163,-1.0414;2.2307,1.2627,-1.1687;1.133,2.2145,-1.6897;2.2869,-.6283,-1.0018;1.3391,-.7725,-1.1635;2.7499,-1.2507,-1.5765;-1.5674,-.6291,-.3243;-1.3135,-1.8254,.4166;-2.8008,-.7846,-.9866;-.5318,-.5041,-1.312; Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 7H2O-BF3/ CONF11 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:.7242,1.5976,1.1896;1.3144,.8097,1.5092;1.1573,1.9083,.3115;1.6056,-1.0905,2.1095;-.3124,1.9414,-2.743;-.5632,1.1062,-2.3149;-1.5253,.5527,.5018;-.1784,1.1942,.9419;-1.0237,2.5559,-2.5217;-2.1928,.5427,1.1983;2.2075,-.3881,1.7693;2.3854,-.6339,.8373;.3848,-2.2814,2.5743;-.0491,-2.0154,3.3948;-.2745,-2.1215,1.8762;1.8706,2.163,-1.0414;2.2307,1.2627,-1.1687;1.133,2.2145,-1.6897;2.2869,-.6283,-1.0018;1.3391,-.7725,-1.1635;2.7499,-1.2507,-1.5765;-1.5674,-.6291,-.3243;-1.3135,-1.8254,.4166;-2.8008,-.7846,-.9866;-.5318,-.5041,-1.312; Optimization 7H2O-BF3/ CONF11 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/CONF11/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 R25 1 1 1 2 3 4 4 5 5 5 7 7 7 11 12 13 13 16 16 17 19 19 22 22 22 2 3 8 11 16 11 13 6 9 18 8 10 22 12 19 14 15 17 18 19 20 21 23 24 25 1.035 1.0273 1.0192 1.5165 1.5504 0.9856 1.7677 0.9715 0.9657 1.8092 1.5554 0.9648 1.4425 0.9801 1.8418 0.9656 0.9734 0.978 0.9834 1.8992 0.9722 0.9654 1.4299 1.4086 1.4365 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 2 2 3 6 6 9 8 8 10 2 2 4 11 4 4 14 3 3 17 16 12 12 12 17 17 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 11 11 11 12 13 13 13 16 16 16 17 19 19 19 19 19 19 22 22 22 22 22 22 3 8 8 9 18 18 10 22 22 4 12 12 19 14 15 15 17 18 18 19 17 20 21 20 21 21 23 24 25 24 25 25 104.6962 106.1867 106.5787 104.8329 94.5587 111.0429 113.529 121.6813 112.6297 105.217 98.1609 105.0905 159.8866 110.3741 99.7083 105.063 97.5748 103.8195 103.804 156.3516 95.3002 102.5795 124.5314 95.9794 127.1363 105.8407 112.5515 112.66 107.5462 107.8618 107.5203 108.5155 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 1 1 11 1 5 1 1 11 1 5 2 3 4 8 18 2 3 4 8 18 11 16 13 7 16 11 16 13 7 16 17 12 5 4 7 17 12 5 4 7 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 172.4649 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.1096 173.0885 179.4907 170.2414 183.0457 177.4317 180.7783 182.7992 171.5279 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 2 2 12 12 8 8 8 10 10 10 2 4 11 11 11 3 18 16 16 16 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 11 11 11 11 7 7 7 7 7 7 11 11 12 12 12 16 16 17 17 17 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 13 13 13 13 22 22 22 22 22 22 12 12 19 19 19 17 17 19 19 19 10 22 10 22 4 12 4 12 17 18 17 18 3 17 3 17 14 15 14 15 23 24 25 23 24 25 19 19 17 20 21 19 19 12 20 21 93.325 -46.5247 -156.1751 63.9751 -139.3987 -32.1328 -28.7827 78.4832 25.6497 131.0972 -84.6103 20.8372 -49.2221 49.8158 56.942 155.9798 -63.4202 45.7895 -164.7907 -55.5811 78.5018 -159.2716 -39.7389 -61.4518 60.7747 -179.6926 -6.1368 102.1214 41.0382 -56.3097 -175.8501 29.1019 -77.2065 -61.2408 42.0353 157.097 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00036 0.00063 0.00103 0.00134 0.00217 0.00248 0.00407 0.00522 0.00595 0.00643 0.00765 0.00864 0.00916 0.00977 0.01040 0.01243 0.01264 0.01384 0.01521 0.01631 0.01816 0.01905 0.02071 0.02138 0.02244 0.02576 0.02658 0.02835 0.03106 0.03184 0.03259 0.03430 0.04278 0.04472 0.05303 0.05777 0.06032 0.07035 0.07193 0.07365 0.08176 0.08617 0.09230 0.09441 0.10130 0.16343 0.17461 0.19364 0.24858 0.26521 0.27507 0.31524 0.33043 0.35731 0.37452 0.39164 0.45375 0.46028 0.46429 0.46984 0.48361 0.49171 0.49461 0.52535 0.52596 0.52674 0.52707 0.78333 1.29681 Angle between quadratic step and forces= 74.32 degrees. 1 2 3 0.00155751 0.00001319 0.00000000 0.00000980 0.00000229 0.00000229 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 1.95594 1.94131 1.92597 2.86583 2.92984 1.86251 3.34043 1.83579 1.82484 3.41888 2.93928 1.82314 2.72591 1.85221 3.48043 1.82466 1.83937 1.84816 1.85827 3.58897 1.83720 1.82440 2.70204 2.66190 2.71456 1.82729 1.85331 1.86015 1.82968 1.65036 1.93806 1.98145 2.12374 1.96576 1.83638 1.71323 1.83418 2.79055 1.92639 1.74024 1.83369 1.70300 1.81199 1.81172 2.72885 1.66330 1.79035 2.17348 1.67516 2.21895 1.84727 1.96439 1.96629 1.87704 1.88254 1.87658 1.89395 3.01008 3.00388 3.02096 3.13270 2.97127 3.19475 3.09677 3.15518 3.19045 2.99373 1.62883 -0.81201 -2.72577 1.11658 -2.43297 -0.56082 -0.50235 1.36979 0.44767 2.28808 -1.47673 0.36368 -0.85909 0.86945 0.99382 2.72236 -1.10689 0.79918 -2.87614 -0.97007 1.37012 -2.77981 -0.69358 -1.07254 1.06072 -3.13623 -0.10711 1.78235 0.71625 -0.98279 -3.06916 0.50792 -1.34751 -1.06885 0.73365 2.74186 0.00001 0.00004 0.00003 0.00001 0.00001 -0.00000 0.00001 0.00002 0.00000 -0.00000 -0.00001 0.00001 0.00009 -0.00001 0.00001 0.00000 0.00002 -0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00007 0.00000 -0.00002 0.00001 0.00001 -0.00002 -0.00000 0.00004 -0.00002 -0.00002 -0.00000 -0.00001 0.00001 0.00002 -0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00001 -0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00003 0.00000 -0.00003 -0.00001 0.00000 0.00002 0.00002 0.00001 -0.00000 0.00000 -0.00000 -0.00002 0.00003 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00002 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00019 0.00005 0.00032 0.00102 0.00018 -0.00007 0.00095 0.00002 0.00001 -0.00027 -0.00099 0.00002 0.00059 0.00010 -0.00149 0.00001 0.00002 -0.00012 0.00006 0.00139 0.00001 0.00001 -0.00007 0.00002 -0.00052 0.00007 -0.00007 -0.00013 -0.00002 -0.00078 -0.00038 0.00066 -0.00083 -0.00054 -0.00026 -0.00127 0.00001 0.00238 -0.00035 -0.00060 0.00001 0.00036 0.00061 -0.00009 -0.00077 0.00050 -0.00086 -0.00592 -0.00015 0.00641 0.00006 -0.00029 -0.00024 0.00009 0.00007 0.00027 0.00014 -0.00036 0.00041 -0.00066 0.00042 0.00059 0.00023 -0.00005 -0.00005 -0.00037 -0.00019 -0.00138 -0.00029 -0.00124 -0.00014 -0.00112 -0.00162 -0.00136 -0.00186 -0.00004 0.00009 -0.00002 0.00011 0.00048 0.00099 0.00014 0.00065 0.00190 0.00145 0.00350 0.00305 -0.00031 -0.00062 -0.00053 0.00041 0.00011 0.00020 0.00696 0.00626 -0.00709 -0.00695 -0.00242 -0.00128 -0.00201 0.00267 0.00184 0.00480 -0.00019 0.00005 0.00032 0.00102 0.00018 -0.00007 0.00095 0.00002 0.00001 -0.00027 -0.00099 0.00002 0.00059 0.00010 -0.00149 0.00001 0.00002 -0.00012 0.00006 0.00139 0.00001 0.00001 -0.00007 0.00002 -0.00052 0.00007 -0.00006 -0.00013 -0.00002 -0.00078 -0.00038 0.00066 -0.00083 -0.00054 -0.00026 -0.00128 0.00001 0.00237 -0.00035 -0.00060 0.00001 0.00036 0.00061 -0.00009 -0.00077 0.00050 -0.00086 -0.00592 -0.00015 0.00641 0.00005 -0.00029 -0.00024 0.00009 0.00007 0.00027 0.00014 -0.00036 0.00041 -0.00066 0.00042 0.00059 0.00022 -0.00006 -0.00005 -0.00037 -0.00019 -0.00138 -0.00029 -0.00124 -0.00014 -0.00112 -0.00162 -0.00136 -0.00186 -0.00003 0.00009 -0.00002 0.00011 0.00048 0.00099 0.00014 0.00065 0.00190 0.00145 0.00350 0.00305 -0.00031 -0.00062 -0.00053 0.00041 0.00011 0.00020 0.00696 0.00626 -0.00709 -0.00695 -0.00243 -0.00129 -0.00201 0.00267 0.00184 0.00481 1.95575 1.94136 1.92629 2.86686 2.93002 1.86244 3.34138 1.83581 1.82486 3.41862 2.93829 1.82316 2.72650 1.85231 3.47894 1.82467 1.83939 1.84804 1.85833 3.59037 1.83720 1.82441 2.70197 2.66192 2.71404 1.82736 1.85324 1.86002 1.82966 1.64958 1.93769 1.98212 2.12290 1.96522 1.83612 1.71195 1.83418 2.79292 1.92604 1.73963 1.83370 1.70336 1.81260 1.81163 2.72808 1.66380 1.78949 2.16756 1.67501 2.22536 1.84732 1.96410 1.96605 1.87713 1.88261 1.87685 1.89409 3.00972 3.00429 3.02031 3.13313 2.97186 3.19498 3.09671 3.15513 3.19008 2.99354 1.62745 -0.81230 -2.72701 1.11644 -2.43409 -0.56244 -0.50371 1.36793 0.44764 2.28817 -1.47674 0.36379 -0.85861 0.87044 0.99396 2.72301 -1.10499 0.80063 -2.87264 -0.96702 1.36980 -2.78043 -0.69411 -1.07212 1.06083 -3.13603 -0.10014 1.78862 0.70916 -0.98974 -3.07159 0.50664 -1.34952 -1.06619 0.73549 2.74667 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000017 0.008027 0.001563 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.459374e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 812.5191048325 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) -0.0264686117 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.035038 0.000000 1.027296 1.632832 0.000000 2.974720 2.013931 3.525137 0.000000 4.081427 4.691319 3.389827 6.034731 0.000000 3.765703 4.270505 3.240594 5.394867 0.971459 0.000000 2.573888 3.024029 3.011710 3.884207 3.732079 3.027554 0.000000 1.019180 1.642610 1.640594 3.125022 3.762235 3.280618 1.555400 0.000000 4.212795 4.976409 3.633668 6.454303 0.965665 1.535107 3.661467 3.816464 0.000000 3.101891 3.531122 3.724907 4.233907 4.585383 3.913537 0.964762 2.132638 4.388395 0.000000 2.545410 1.516534 2.915695 0.985598 5.668947 5.156556 4.052768 2.980019 6.125403 4.533792 0.000000 2.804207 1.919004 2.871844 1.560481 5.170029 4.653898 4.100511 3.150563 5.751565 4.740820 0.980149 0.000000 4.132649 3.399027 4.823935 1.767677 6.825753 6.023126 3.996863 3.880883 7.166030 4.063594 2.748624 3.119912 0.000000 4.302834 3.660025 5.133976 2.290295 7.307409 6.527605 4.140464 4.041653 7.540033 3.995551 3.222204 3.791601 0.965568 0.000000 3.911617 3.354348 4.553925 2.156938 6.151924 5.297854 3.256492 3.446192 6.463881 3.352288 3.029310 3.219907 0.973351 1.538903 0.000000 2.571244 2.940443 1.550404 4.536905 2.776675 2.943095 4.062802 3.011659 3.274570 4.914524 3.810683 3.408409 5.918854 6.389348 5.609911 0.000000 2.818485 2.866412 1.939074 4.083536 3.067004 3.023928 4.171644 3.203639 3.754275 5.068449 3.370106 2.765014 5.475227 6.063790 5.196276 0.978006 0.000000 2.972928 3.498502 2.024618 5.057724 1.809195 2.120448 3.825052 3.112241 2.336736 4.711320 4.460119 4.008490 6.241338 6.718770 5.787789 0.983353 1.543507 0.000000 3.492740 3.052685 3.071642 3.218395 4.048665 3.585479 4.264776 3.630017 4.838361 5.126372 2.782627 1.841764 4.374803 5.168279 4.132031 2.822477 1.899204 3.144277 0.000000 3.395964 3.106012 3.065127 3.299216 3.547883 2.910978 3.568491 3.256245 4.301844 4.447750 3.082709 2.262129 4.142279 4.924470 3.696475 2.985671 2.221900 3.039975 0.972204 0.000000 4.457369 3.978424 4.009990 3.862929 4.574711 4.132382 5.084198 4.571084 5.442785 5.945319 3.497574 2.517937 4.887283 5.756201 4.671984 3.565512 2.598636 3.825557 0.965431 1.545847 0.000000 3.535705 3.706300 3.777113 4.025451 3.745987 2.825270 1.442487 2.618536 3.907464 2.020514 4.323291 4.119975 3.865552 4.249584 2.956565 4.486578 4.326392 4.152409 3.913379 3.028645 4.538032 0.000000 4.057922 3.878639 4.478474 3.453639 5.017353 4.076541 2.388995 3.268385 5.283296 2.644278 4.036509 3.908851 2.783473 3.241147 1.816014 5.307671 4.960990 5.171352 4.050664 3.262200 4.562296 1.429858 0.000000 4.778716 5.070110 4.960195 5.394092 4.087545 3.216592 2.372889 3.809401 4.083289 2.627719 5.730213 5.499704 5.006797 5.318263 4.045437 5.523856 5.435175 4.996386 5.090151 4.143761 5.601451 1.408616 2.294394 0.000000 3.500404 3.618564 3.362843 4.076662 2.841937 1.897358 2.322419 2.844120 3.327038 3.186869 4.124516 3.625858 4.370530 4.966991 3.584265 3.599770 3.282386 3.210212 2.838474 1.895942 3.375996 1.436484 2.311850 2.309291 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:-.2116,1.3338,1.6979;.5109,1.8077,1.128;-1.0994,1.5582,1.2324;2.2063,1.8432,.0416;-3.2786,-.6694,-.1016;-2.3855,-.9619,-.3476;.1359,-1.1873,1.313;-.0619,.3336,1.572;-3.4765,-1.1414,.7174;.7044,-1.6179,1.9627;1.4425,2.4605,.1251;.9051,2.3122,-.681;3.4322,.5776,-.0992;3.8916,.4595,.7418;2.8549,-.2015,-.1837;-2.3205,1.899,.3399;-1.8374,2.0079,-.5034;-2.7831,1.0376,.2359;-.4524,1.7035,-1.7668;-.4094,.7406,-1.64;-.4934,1.842,-2.7214;.3185,-1.7116,-.0184;1.6494,-1.5211,-.505;.0187,-3.0851,-.1066;-.5681,-.9942,-.8917; 0.6884345 0.6545765 0.4313758 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 -860.074687451346 -860.074687451 1 8.572797709102e+02 -3.663691413606e+03 1.133833847905e+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= 3.54D+01 1.25D+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= 1.80D+00 1.50D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 3.66D-02 2.74D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 9.82D-05 1.14D-03. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 1.70D-07 4.27D-05. 49 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 2.05D-10 1.43D-06. 5 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 1.87D-13 4.09D-08. 3 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 2.41D-16 2.26D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 432 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 96.652 0.612 94.562 0.472 -1.932 89.417 89.979 0.518 88.854 0.766 -2.348 85.670 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4694.100S Tue Apr 25 12:44:08 2023 -24.65514 -24.64711 -24.63978 -19.17310 -19.13954 -19.13304 -19.13225 -19.12880 -19.12711 -19.12658 -6.85928 -1.20202 -1.16162 -1.15350 -1.07838 -1.03049 -1.02587 -1.02228 -1.01332 -1.01204 -1.00608 -0.58491 -0.57378 -0.56251 -0.55027 -0.54845 -0.54194 -0.53584 -0.53124 -0.52207 -0.50190 -0.49787 -0.44409 -0.43356 -0.42875 -0.42331 -0.41739 -0.41631 -0.40546 -0.40190 -0.39642 -0.38815 -0.38455 -0.37340 -0.36479 -0.33561 -0.33516 -0.33266 -0.32815 -0.32683 -0.32558 -0.00691 0.01972 0.02278 0.03157 0.06300 0.07748 0.07890 0.08888 0.10354 0.11529 0.12252 0.12752 0.13627 0.14389 0.14693 0.14931 0.15819 0.16214 0.17289 0.17988 0.18152 0.18842 0.19191 0.19454 0.20550 0.21773 0.22569 0.23084 0.23389 0.23652 0.24261 0.24842 0.25313 0.25436 0.26396 0.26816 0.27046 0.27753 0.27792 0.28658 0.29268 0.30285 0.30816 0.31003 0.31531 0.31708 0.32673 0.33494 0.34627 0.36308 0.37929 0.39389 0.40419 0.41358 0.42490 0.43719 0.44788 0.45438 0.47262 0.48816 0.50337 0.51299 0.52088 0.53248 0.54462 0.54976 0.55754 0.57702 0.57950 0.58639 0.58939 0.61426 0.62440 0.63284 0.64780 0.66793 0.67319 0.69210 0.69518 0.76712 0.93483 0.94882 0.95352 0.96581 0.97763 0.97998 0.98805 0.98990 1.01516 1.02125 1.02477 1.03822 1.05043 1.05783 1.06466 1.07208 1.07382 1.09200 1.10253 1.12404 1.12910 1.14832 1.19215 1.21990 1.22775 1.24269 1.26481 1.27968 1.28615 1.29767 1.31041 1.33053 1.33644 1.34763 1.35956 1.36145 1.37380 1.38664 1.39353 1.40473 1.40951 1.42436 1.42981 1.44209 1.44624 1.46070 1.46902 1.48848 1.49978 1.52204 1.52511 1.55453 1.57051 1.58575 1.59881 1.60164 1.61798 1.63667 1.64581 1.68551 1.69067 1.70399 1.73268 1.73753 1.78692 1.79243 1.79544 1.84493 1.88490 1.96944 2.00932 2.02110 2.03589 2.05148 2.06776 2.11109 2.13743 2.19168 2.21308 2.23593 2.25811 2.27963 2.28872 2.31194 2.33745 2.37454 2.38754 2.43598 2.45808 2.51990 2.52493 2.59725 2.61321 2.63029 2.67762 2.68551 2.70626 2.72978 2.75691 2.77705 2.79330 2.84779 2.89438 2.94063 3.07855 3.07947 3.09303 3.10378 3.11088 3.12318 3.13897 3.14812 3.15932 3.17119 3.18011 3.19092 3.21507 3.28239 3.29466 3.30578 3.31365 3.32623 3.34299 3.35268 3.48547 3.52309 3.66818 3.68510 3.70636 3.71442 3.73212 3.78032 3.80887 3.81350 3.81957 3.84025 3.84551 3.86662 3.87845 3.88748 3.89206 3.89942 3.91191 3.92835 3.93206 3.94536 3.95368 3.96154 4.09186 4.20963 4.23554 4.36414 4.64955 4.66237 4.98437 4.99072 5.00131 5.00261 5.02391 5.06244 5.18320 5.31377 5.37343 5.38103 5.39827 5.41244 5.46690 5.55786 5.62322 5.63742 5.64432 5.65770 5.71472 5.72267 5.74663 6.32175 6.34452 6.34554 6.41033 6.42634 6.45420 6.53534 6.64483 6.66557 14.55058 49.87355 49.88050 49.89467 49.90384 49.92923 49.94763 49.98393 66.83062 66.84877 66.86001 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 -0.659644 0.473164 0.452449 0.443012 -0.631998 0.305419 -0.828793 0.537817 0.307871 0.342850 -0.784295 0.376525 -0.681459 0.316503 0.344790 -0.708958 0.343310 0.399082 -0.663915 0.319374 0.362910 1.006634 -0.461049 -0.455903 -0.455696 -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 0.803786 -0.018708 -0.485943 0.035241 -0.020166 0.033434 0.018370 1.006634 -0.461049 -0.455903 -0.455696 0.00000 3.15422476e-01 7.87481918e-01 8.87852978e-01 9.66516447e+01 6.12123251e-01 9.45616959e+01 4.71851484e-01 -1.93206480e+00 8.94165567e+01 -12.9604 -0.0013 0.0006 0.0008 10.3511 20.8703 28.2979 41.0189 49.3921 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 27.9086 40.9010 49.3501 63.3118 69.2291 80.2851 84.0249 108.0762 130.4411 141.4786 156.7221 159.9410 193.0762 206.5973 217.8103 229.0283 236.8633 253.0000 258.9634 282.4821 291.6730 318.4740 325.8992 331.5046 358.0010 364.5773 378.7440 445.2976 490.2602 494.0494 510.6212 516.8325 535.1586 606.8908 622.3821 660.2851 728.2284 735.2446 740.4649 799.8829 869.9187 925.6041 940.8614 975.5272 1033.3472 1039.1395 1133.3868 1399.2247 1595.3114 1601.7957 1602.1312 1646.1387 1663.9203 1724.4472 1778.2565 2421.4142 2604.8822 2831.4485 3393.4242 3438.0308 3508.4738 3569.1682 3658.6887 3682.0367 3695.7588 3823.6048 3828.2307 3834.3457 3837.6909 7.5891 6.8461 5.5808 6.1882 7.8846 6.8854 6.5868 6.0384 6.6593 5.4245 6.3123 4.1497 5.9499 4.1668 3.3268 4.3820 1.4343 1.1644 1.3339 4.5559 1.2891 1.5102 1.1213 2.1403 1.2947 4.8727 4.3140 1.0541 4.6883 6.0196 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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) 0 1-A -860.0746875 1.328E-9 3.03E-5 0.1852154 0.2062532 -859.8684342 -859.86749 -859.9389123 -2.8611435,-2.6498565,5.511,-11.7725028,-12.2916945,2.3539661 C01 [X(B1F3H14O7)] 0.4071581 0.589028 0.9975823 -1.4077484 0.0283704 0.0213818 0.0196049 -1.1235921 0.2852604 0.0099096 0.2836832 -1.1408152 0.78947 -0.5985218 0.2272123 -0.596744 1.1727372 -0.2713027 0.2231336 -0.268475 0.4977526 0.5849603 0.1569955 -0.4828192 0.1501927 0.4942563 -0.2805338 -0.4747314 -0.2788602 1.3128469 0.6974285 0.2962658 -0.1568137 0.266212 0.6623901 -0.1790909 -0.1720515 -0.2089132 0.4795081 -0.8264428 -0.0268737 -0.2597825 -0.0403348 -0.8614431 0.0182443 -0.2297928 0.0298624 -0.9102232 0.3420529 -0.013362 0.0569682 0.0401859 0.6056504 -0.1398839 0.0301922 -0.0955201 0.4934215 -1.1401898 -0.1172957 -0.1502477 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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:.7242,1.5976,1.1896;1.3144,.8097,1.5092;1.1573,1.9083,.3115;1.6056,-1.0905,2.1095;-.3124,1.9414,-2.743;-.5632,1.1062,-2.3149;-1.5253,.5527,.5018;-.1784,1.1942,.9419;-1.0237,2.5559,-2.5217;-2.1928,.5427,1.1983;2.2075,-.3881,1.7693;2.3854,-.6339,.8373;.3848,-2.2814,2.5743;-.0491,-2.0154,3.3948;-.2745,-2.1215,1.8762;1.8706,2.163,-1.0414;2.2307,1.2627,-1.1687;1.133,2.2145,-1.6897;2.2869,-.6283,-1.0018;1.3391,-.7725,-1.1635;2.7499,-1.2507,-1.5765;-1.5674,-.6291,-.3243;-1.3135,-1.8254,.4166;-2.8008,-.7846,-.9866;-.5318,-.5041,-1.312; 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:.7242,1.5976,1.1896;1.3144,.8097,1.5092;1.1573,1.9083,.3115;1.6056,-1.0905,2.1095;-.3124,1.9414,-2.743;-.5632,1.1062,-2.3149;-1.5253,.5527,.5018;-.1784,1.1942,.9419;-1.0237,2.5559,-2.5217;-2.1928,.5427,1.1983;2.2075,-.3881,1.7693;2.3854,-.6339,.8373;.3848,-2.2814,2.5743;-.0491,-2.0154,3.3948;-.2745,-2.1215,1.8762;1.8706,2.163,-1.0414;2.2307,1.2627,-1.1687;1.133,2.2145,-1.6897;2.2869,-.6283,-1.0018;1.3391,-.7725,-1.1635;2.7499,-1.2507,-1.5765;-1.5674,-.6291,-.3243;-1.3135,-1.8254,.4166;-2.8008,-.7846,-.9866;-.5318,-.5041,-1.312; 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/ CONF11 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 51 812.5191048325 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) -0.0264686117 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.035038 0.000000 1.027296 1.632832 0.000000 2.974720 2.013931 3.525137 0.000000 4.081427 4.691319 3.389827 6.034731 0.000000 3.765703 4.270505 3.240594 5.394867 0.971459 0.000000 2.573888 3.024029 3.011710 3.884207 3.732079 3.027554 0.000000 1.019180 1.642610 1.640594 3.125022 3.762235 3.280618 1.555400 0.000000 4.212795 4.976409 3.633668 6.454303 0.965665 1.535107 3.661467 3.816464 0.000000 3.101891 3.531122 3.724907 4.233907 4.585383 3.913537 0.964762 2.132638 4.388395 0.000000 2.545410 1.516534 2.915695 0.985598 5.668947 5.156556 4.052768 2.980019 6.125403 4.533792 0.000000 2.804207 1.919004 2.871844 1.560481 5.170029 4.653898 4.100511 3.150563 5.751565 4.740820 0.980149 0.000000 4.132649 3.399027 4.823935 1.767677 6.825753 6.023126 3.996863 3.880883 7.166030 4.063594 2.748624 3.119912 0.000000 4.302834 3.660025 5.133976 2.290295 7.307409 6.527605 4.140464 4.041653 7.540033 3.995551 3.222204 3.791601 0.965568 0.000000 3.911617 3.354348 4.553925 2.156938 6.151924 5.297854 3.256492 3.446192 6.463881 3.352288 3.029310 3.219907 0.973351 1.538903 0.000000 2.571244 2.940443 1.550404 4.536905 2.776675 2.943095 4.062802 3.011659 3.274570 4.914524 3.810683 3.408409 5.918854 6.389348 5.609911 0.000000 2.818485 2.866412 1.939074 4.083536 3.067004 3.023928 4.171644 3.203639 3.754275 5.068449 3.370106 2.765014 5.475227 6.063790 5.196276 0.978006 0.000000 2.972928 3.498502 2.024618 5.057724 1.809195 2.120448 3.825052 3.112241 2.336736 4.711320 4.460119 4.008490 6.241338 6.718770 5.787789 0.983353 1.543507 0.000000 3.492740 3.052685 3.071642 3.218395 4.048665 3.585479 4.264776 3.630017 4.838361 5.126372 2.782627 1.841764 4.374803 5.168279 4.132031 2.822477 1.899204 3.144277 0.000000 3.395964 3.106012 3.065127 3.299216 3.547883 2.910978 3.568491 3.256245 4.301844 4.447750 3.082709 2.262129 4.142279 4.924470 3.696475 2.985671 2.221900 3.039975 0.972204 0.000000 4.457369 3.978424 4.009990 3.862929 4.574711 4.132382 5.084198 4.571084 5.442785 5.945319 3.497574 2.517937 4.887283 5.756201 4.671984 3.565512 2.598636 3.825557 0.965431 1.545847 0.000000 3.535705 3.706300 3.777113 4.025451 3.745987 2.825270 1.442487 2.618536 3.907464 2.020514 4.323291 4.119975 3.865552 4.249584 2.956565 4.486578 4.326392 4.152409 3.913379 3.028645 4.538032 0.000000 4.057922 3.878639 4.478474 3.453639 5.017353 4.076541 2.388995 3.268385 5.283296 2.644278 4.036509 3.908851 2.783473 3.241147 1.816014 5.307671 4.960990 5.171352 4.050664 3.262200 4.562296 1.429858 0.000000 4.778716 5.070110 4.960195 5.394092 4.087545 3.216592 2.372889 3.809401 4.083289 2.627719 5.730213 5.499704 5.006797 5.318263 4.045437 5.523856 5.435175 4.996386 5.090151 4.143761 5.601451 1.408616 2.294394 0.000000 3.500404 3.618564 3.362843 4.076662 2.841937 1.897358 2.322419 2.844120 3.327038 3.186869 4.124516 3.625858 4.370530 4.966991 3.584265 3.599770 3.282386 3.210212 2.838474 1.895942 3.375996 1.436484 2.311850 2.309291 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:-.2116,1.3338,1.6979;.5109,1.8077,1.128;-1.0994,1.5582,1.2324;2.2063,1.8432,.0416;-3.2786,-.6694,-.1016;-2.3855,-.9619,-.3476;.1359,-1.1873,1.313;-.0619,.3336,1.572;-3.4765,-1.1414,.7174;.7044,-1.6179,1.9627;1.4425,2.4605,.1251;.9051,2.3122,-.681;3.4322,.5776,-.0992;3.8916,.4595,.7418;2.8549,-.2015,-.1837;-2.3205,1.899,.3399;-1.8374,2.0079,-.5034;-2.7831,1.0376,.2359;-.4524,1.7035,-1.7668;-.4094,.7406,-1.64;-.4934,1.842,-2.7214;.3185,-1.7116,-.0184;1.6494,-1.5211,-.505;.0187,-3.0851,-.1066;-.5681,-.9942,-.8917; 0.6884345 0.6545765 0.4313758 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 -860.074687451332 -860.074687451 1 8.572797721819e+02 -3.663691412136e+03 1.133833845163e+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. PT74.600S Tue Apr 25 12:44:18 2023 -24.65514 -24.64711 -24.63978 -19.17310 -19.13954 -19.13304 -19.13225 -19.12880 -19.12711 -19.12658 -6.85928 -1.20202 -1.16162 -1.15350 -1.07838 -1.03049 -1.02587 -1.02228 -1.01332 -1.01204 -1.00608 -0.58491 -0.57378 -0.56251 -0.55027 -0.54845 -0.54194 -0.53584 -0.53124 -0.52207 -0.50190 -0.49787 -0.44409 -0.43356 -0.42875 -0.42331 -0.41739 -0.41631 -0.40546 -0.40190 -0.39642 -0.38815 -0.38455 -0.37340 -0.36479 -0.33561 -0.33516 -0.33266 -0.32815 -0.32683 -0.32558 -0.00691 0.01972 0.02278 0.03157 0.06300 0.07748 0.07890 0.08888 0.10354 0.11529 0.12252 0.12752 0.13627 0.14389 0.14693 0.14931 0.15819 0.16214 0.17289 0.17988 0.18152 0.18842 0.19191 0.19454 0.20550 0.21773 0.22569 0.23084 0.23389 0.23652 0.24261 0.24842 0.25313 0.25436 0.26396 0.26816 0.27046 0.27753 0.27792 0.28658 0.29268 0.30285 0.30816 0.31003 0.31531 0.31708 0.32673 0.33494 0.34627 0.36308 0.37929 0.39389 0.40419 0.41358 0.42490 0.43719 0.44788 0.45438 0.47262 0.48816 0.50337 0.51299 0.52088 0.53248 0.54462 0.54976 0.55754 0.57702 0.57950 0.58639 0.58939 0.61426 0.62440 0.63284 0.64780 0.66793 0.67319 0.69210 0.69518 0.76712 0.93483 0.94882 0.95352 0.96581 0.97763 0.97998 0.98805 0.98990 1.01516 1.02125 1.02477 1.03822 1.05043 1.05783 1.06466 1.07208 1.07382 1.09200 1.10253 1.12404 1.12910 1.14832 1.19215 1.21990 1.22775 1.24269 1.26481 1.27968 1.28615 1.29767 1.31041 1.33053 1.33644 1.34763 1.35956 1.36145 1.37380 1.38664 1.39353 1.40473 1.40951 1.42436 1.42981 1.44209 1.44624 1.46070 1.46902 1.48848 1.49978 1.52204 1.52511 1.55453 1.57051 1.58575 1.59881 1.60164 1.61798 1.63667 1.64581 1.68551 1.69067 1.70399 1.73268 1.73753 1.78692 1.79243 1.79544 1.84493 1.88490 1.96944 2.00932 2.02110 2.03589 2.05148 2.06776 2.11109 2.13743 2.19168 2.21308 2.23593 2.25811 2.27963 2.28872 2.31194 2.33745 2.37454 2.38754 2.43598 2.45808 2.51990 2.52493 2.59725 2.61321 2.63029 2.67762 2.68551 2.70626 2.72978 2.75691 2.77705 2.79330 2.84779 2.89438 2.94063 3.07855 3.07947 3.09303 3.10378 3.11088 3.12318 3.13897 3.14812 3.15932 3.17119 3.18011 3.19092 3.21507 3.28239 3.29466 3.30578 3.31365 3.32623 3.34299 3.35269 3.48547 3.52309 3.66818 3.68510 3.70636 3.71442 3.73212 3.78032 3.80887 3.81350 3.81957 3.84025 3.84551 3.86662 3.87845 3.88748 3.89206 3.89942 3.91191 3.92835 3.93206 3.94536 3.95368 3.96154 4.09186 4.20963 4.23554 4.36414 4.64955 4.66237 4.98437 4.99072 5.00131 5.00261 5.02391 5.06244 5.18320 5.31377 5.37343 5.38103 5.39827 5.41244 5.46690 5.55786 5.62322 5.63742 5.64432 5.65770 5.71472 5.72267 5.74663 6.32175 6.34452 6.34554 6.41033 6.42634 6.45420 6.53534 6.64483 6.66557 14.55058 49.87355 49.88050 49.89467 49.90384 49.92923 49.94763 49.98393 66.83062 66.84877 66.86001 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 -0.659645 0.473164 0.452449 0.443012 -0.631998 0.305419 -0.828793 0.537817 0.307871 0.342850 -0.784295 0.376524 -0.681459 0.316503 0.344790 -0.708958 0.343310 0.399082 -0.663915 0.319374 0.362910 1.006633 -0.461049 -0.455903 -0.455696 -0.00000 0.8017 2.0016 2.2567 3.1212 -74.3207 -91.4525 -55.7955 1.2397 7.3869 -14.1843 -0.4644 -17.5963 18.0607 1.2397 7.3869 -14.1843 33.1215 4.7951 -27.2028 -6.1960 -31.4036 52.3901 2.7031 4.0843 -5.1749 9.4429 -1480.1707 -1495.8998 -321.6989 39.9921 50.3914 -11.0481 -61.4685 32.2045 -85.4650 -498.6948 -274.8762 -238.9558 -30.4849 17.5442 -11.1785 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 25-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF11 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0746875 RMSD=1.160e-09 Dipole=0.4071582,0.5890284,0.9975822 Quadrupole=-2.8611431,-2.6498573,5.5110003,-11.7725032,-12.291694,2.3539665 PG=C01 [X(B1F3H14O7)] 0 0.7241594406 1.5975902436 1.1896317149 0 1.3144169125 0.8097063996 1.5092217712 0 1.1573444516 1.9082840226 0.3114761361 0 1.6056123355 -1.09049469 2.1095222037 0 -0.3124162084 1.9414148604 -2.7429685412 0 -0.5631691321 1.106176826 -2.3149109936 0 -1.5252745509 0.5526596796 0.5018348885 0 -0.178390649 1.1941708715 0.941875611 0 -1.0237437342 2.5558845838 -2.5217224201 0 -2.1928393274 0.542709478 1.1982714506 0 2.2074846565 -0.388069206 1.7692989717 0 2.385440549 -0.6339115456 0.8373193167 0 0.3847531203 -2.2813804069 2.5742547803 0 -0.0490796743 -2.0153800562 3.3948366162 0 -0.2745206869 -2.1215430606 1.8762423605 0 1.8705619831 2.1629928149 -1.0413713524 0 2.2307408714 1.2626906623 -1.1687391358 0 1.1329996672 2.214519755 -1.68969996 0 2.2868991471 -0.6283280101 -1.0017985178 0 1.3391341971 -0.7724632474 -1.1634991221 0 2.7499282805 -1.2506826957 -1.5765461863 0 -1.5673859212 -0.6290825033 -0.3242887674 0 -1.3135358218 -1.825404913 0.4165658405 0 -2.8008311462 -0.7845602196 -0.9865869108 0 -0.5318421812 -0.5041358101 -1.3119752902 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:.7242,1.5976,1.1896;1.3144,.8097,1.5092;1.1573,1.9083,.3115;1.6056,-1.0905,2.1095;-.3124,1.9414,-2.743;-.5632,1.1062,-2.3149;-1.5253,.5527,.5018;-.1784,1.1942,.9419;-1.0237,2.5559,-2.5217;-2.1928,.5427,1.1983;2.2075,-.3881,1.7693;2.3854,-.6339,.8373;.3848,-2.2814,2.5743;-.0491,-2.0154,3.3948;-.2745,-2.1215,1.8762;1.8706,2.163,-1.0414;2.2307,1.2627,-1.1687;1.133,2.2145,-1.6897;2.2869,-.6283,-1.0018;1.3391,-.7725,-1.1635;2.7499,-1.2507,-1.5765;-1.5674,-.6291,-.3243;-1.3135,-1.8254,.4166;-2.8008,-.7846,-.9866;-.5318,-.5041,-1.312; 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/ CONF11 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 51 812.5191048325 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) -0.0264686117 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.035038 0.000000 1.027296 1.632832 0.000000 2.974720 2.013931 3.525137 0.000000 4.081427 4.691319 3.389827 6.034731 0.000000 3.765703 4.270505 3.240594 5.394867 0.971459 0.000000 2.573888 3.024029 3.011710 3.884207 3.732079 3.027554 0.000000 1.019180 1.642610 1.640594 3.125022 3.762235 3.280618 1.555400 0.000000 4.212795 4.976409 3.633668 6.454303 0.965665 1.535107 3.661467 3.816464 0.000000 3.101891 3.531122 3.724907 4.233907 4.585383 3.913537 0.964762 2.132638 4.388395 0.000000 2.545410 1.516534 2.915695 0.985598 5.668947 5.156556 4.052768 2.980019 6.125403 4.533792 0.000000 2.804207 1.919004 2.871844 1.560481 5.170029 4.653898 4.100511 3.150563 5.751565 4.740820 0.980149 0.000000 4.132649 3.399027 4.823935 1.767677 6.825753 6.023126 3.996863 3.880883 7.166030 4.063594 2.748624 3.119912 0.000000 4.302834 3.660025 5.133976 2.290295 7.307409 6.527605 4.140464 4.041653 7.540033 3.995551 3.222204 3.791601 0.965568 0.000000 3.911617 3.354348 4.553925 2.156938 6.151924 5.297854 3.256492 3.446192 6.463881 3.352288 3.029310 3.219907 0.973351 1.538903 0.000000 2.571244 2.940443 1.550404 4.536905 2.776675 2.943095 4.062802 3.011659 3.274570 4.914524 3.810683 3.408409 5.918854 6.389348 5.609911 0.000000 2.818485 2.866412 1.939074 4.083536 3.067004 3.023928 4.171644 3.203639 3.754275 5.068449 3.370106 2.765014 5.475227 6.063790 5.196276 0.978006 0.000000 2.972928 3.498502 2.024618 5.057724 1.809195 2.120448 3.825052 3.112241 2.336736 4.711320 4.460119 4.008490 6.241338 6.718770 5.787789 0.983353 1.543507 0.000000 3.492740 3.052685 3.071642 3.218395 4.048665 3.585479 4.264776 3.630017 4.838361 5.126372 2.782627 1.841764 4.374803 5.168279 4.132031 2.822477 1.899204 3.144277 0.000000 3.395964 3.106012 3.065127 3.299216 3.547883 2.910978 3.568491 3.256245 4.301844 4.447750 3.082709 2.262129 4.142279 4.924470 3.696475 2.985671 2.221900 3.039975 0.972204 0.000000 4.457369 3.978424 4.009990 3.862929 4.574711 4.132382 5.084198 4.571084 5.442785 5.945319 3.497574 2.517937 4.887283 5.756201 4.671984 3.565512 2.598636 3.825557 0.965431 1.545847 0.000000 3.535705 3.706300 3.777113 4.025451 3.745987 2.825270 1.442487 2.618536 3.907464 2.020514 4.323291 4.119975 3.865552 4.249584 2.956565 4.486578 4.326392 4.152409 3.913379 3.028645 4.538032 0.000000 4.057922 3.878639 4.478474 3.453639 5.017353 4.076541 2.388995 3.268385 5.283296 2.644278 4.036509 3.908851 2.783473 3.241147 1.816014 5.307671 4.960990 5.171352 4.050664 3.262200 4.562296 1.429858 0.000000 4.778716 5.070110 4.960195 5.394092 4.087545 3.216592 2.372889 3.809401 4.083289 2.627719 5.730213 5.499704 5.006797 5.318263 4.045437 5.523856 5.435175 4.996386 5.090151 4.143761 5.601451 1.408616 2.294394 0.000000 3.500404 3.618564 3.362843 4.076662 2.841937 1.897358 2.322419 2.844120 3.327038 3.186869 4.124516 3.625858 4.370530 4.966991 3.584265 3.599770 3.282386 3.210212 2.838474 1.895942 3.375996 1.436484 2.311850 2.309291 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:-.2116,1.3338,1.6979;.5109,1.8077,1.128;-1.0994,1.5582,1.2324;2.2063,1.8432,.0416;-3.2786,-.6694,-.1016;-2.3855,-.9619,-.3476;.1359,-1.1873,1.313;-.0619,.3336,1.572;-3.4765,-1.1414,.7174;.7044,-1.6179,1.9627;1.4425,2.4605,.1251;.9051,2.3122,-.681;3.4322,.5776,-.0992;3.8916,.4595,.7418;2.8549,-.2015,-.1837;-2.3205,1.899,.3399;-1.8374,2.0079,-.5034;-2.7831,1.0376,.2359;-.4524,1.7035,-1.7668;-.4094,.7406,-1.64;-.4934,1.842,-2.7214;.3185,-1.7116,-.0184;1.6494,-1.5211,-.505;.0187,-3.0851,-.1066;-.5681,-.9942,-.8917; 0.6884345 0.6545765 0.4313758 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 -860.074687451332 -860.074687451 1 8.572797721819e+02 -3.663691412136e+03 1.133833845163e+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 7.7855 159.25 0.0328 0.000 49 52 0.42259 51 52 0.53261 -859.788576836 2 Singlet-A 7.8776 157.39 0.0357 0.000 48 52 -0.12232 49 52 0.48681 49 53 -0.10723 50 52 -0.26849 51 52 -0.31338 51 53 0.16380 3 Singlet-A 7.8980 156.98 0.0377 0.000 48 52 -0.12500 49 52 0.16293 50 52 0.58348 50 53 0.17919 51 52 -0.21912 4 Singlet-A 8.0464 154.09 0.1269 0.000 46 52 0.28931 46 54 0.13488 47 52 0.10580 48 52 0.55818 48 54 0.11660 49 52 0.11665 51 52 -0.12278 5 Singlet-A 8.1047 152.98 0.0085 0.000 46 52 0.55671 46 54 0.15116 47 52 0.17130 48 52 -0.30542 6 Singlet-A 8.1509 152.11 0.0245 0.000 46 52 -0.20218 47 52 0.62701 48 53 -0.13132 50 52 -0.12624 7 Singlet-A 8.6487 143.36 0.0058 0.000 49 52 -0.12780 49 53 0.33828 49 54 -0.22575 51 53 0.50855 51 54 -0.17569 8 Singlet-A 8.7064 142.41 0.0137 0.000 48 52 0.13937 48 53 -0.12524 50 52 -0.17945 50 53 0.58190 50 56 -0.10028 51 53 -0.13855 9 Singlet-A 8.7146 142.27 0.0242 0.000 49 53 0.37140 49 54 -0.11482 50 52 -0.10568 50 53 -0.19151 51 52 -0.15479 51 53 -0.34919 51 54 -0.27941 10 Singlet-A 8.7743 141.30 0.0025 0.000 49 52 0.10449 49 53 0.42901 49 54 0.34227 51 54 0.39659 11 Singlet-A 8.8422 140.22 0.0070 0.000 46 54 0.13950 48 53 -0.12085 48 54 0.14049 49 54 0.41055 50 54 0.26853 51 53 0.12075 51 54 -0.36903 12 Singlet-A 8.8554 140.01 0.0290 0.000 45 52 0.66738 50 54 -0.11313 13 Singlet-A 8.8708 139.77 0.0188 0.000 45 52 0.12148 49 54 -0.23030 50 53 -0.10827 50 54 0.60352 51 54 0.11339 14 Singlet-A 8.9255 138.91 0.0102 0.000 46 52 0.16392 46 53 0.11335 46 54 -0.35611 47 54 -0.10019 48 53 0.35793 48 54 -0.24988 49 54 0.19492 51 54 -0.19439 15 Singlet-A 8.9312 138.82 0.0146 0.000 46 52 -0.11912 46 53 -0.17636 46 54 0.23524 47 53 -0.12427 48 53 0.48493 48 54 0.24267 50 53 0.12056 51 53 -0.13613 16 Singlet-A 8.9839 138.01 0.0047 0.000 49 54 0.12602 49 55 0.47060 50 55 0.10029 51 55 0.46862 17 Singlet-A 8.9964 137.82 0.0080 0.000 46 53 -0.14567 47 53 0.62685 48 52 0.11042 49 54 0.10570 50 53 -0.10234 18 Singlet-A 9.0390 137.17 0.0056 0.000 46 53 0.18154 46 54 -0.30689 47 54 -0.13522 48 54 0.56111 19 Singlet-A 9.0847 136.48 0.0061 0.000 46 53 0.58795 46 54 0.18548 47 53 0.10151 47 54 0.28194 48 53 0.10361 20 Singlet-A 9.0895 136.40 0.0007 0.000 44 52 0.19907 46 53 -0.14828 46 54 -0.27672 47 54 0.56661 PT3633.500S Tue Apr 25 12:51:54 2023 -24.65514 -24.64711 -24.63978 -19.17310 -19.13954 -19.13304 -19.13225 -19.12880 -19.12711 -19.12658 -6.85928 -1.20202 -1.16162 -1.15350 -1.07838 -1.03049 -1.02587 -1.02228 -1.01332 -1.01204 -1.00608 -0.58491 -0.57378 -0.56251 -0.55027 -0.54845 -0.54194 -0.53584 -0.53124 -0.52207 -0.50190 -0.49787 -0.44409 -0.43356 -0.42875 -0.42331 -0.41739 -0.41631 -0.40546 -0.40190 -0.39642 -0.38815 -0.38455 -0.37340 -0.36479 -0.33561 -0.33516 -0.33266 -0.32815 -0.32683 -0.32558 -0.00691 0.01972 0.02278 0.03157 0.06300 0.07748 0.07890 0.08888 0.10354 0.11529 0.12252 0.12752 0.13627 0.14389 0.14693 0.14931 0.15819 0.16214 0.17289 0.17988 0.18152 0.18842 0.19191 0.19454 0.20550 0.21773 0.22569 0.23084 0.23389 0.23652 0.24261 0.24842 0.25313 0.25436 0.26396 0.26816 0.27046 0.27753 0.27792 0.28658 0.29268 0.30285 0.30816 0.31003 0.31531 0.31708 0.32673 0.33494 0.34627 0.36308 0.37929 0.39389 0.40419 0.41358 0.42490 0.43719 0.44788 0.45438 0.47262 0.48816 0.50337 0.51299 0.52088 0.53248 0.54462 0.54976 0.55754 0.57702 0.57950 0.58639 0.58939 0.61426 0.62440 0.63284 0.64780 0.66793 0.67319 0.69210 0.69518 0.76712 0.93483 0.94882 0.95352 0.96581 0.97763 0.97998 0.98805 0.98990 1.01516 1.02125 1.02477 1.03822 1.05043 1.05783 1.06466 1.07208 1.07382 1.09200 1.10253 1.12404 1.12910 1.14832 1.19215 1.21990 1.22775 1.24269 1.26481 1.27968 1.28615 1.29767 1.31041 1.33053 1.33644 1.34763 1.35956 1.36145 1.37380 1.38664 1.39353 1.40473 1.40951 1.42436 1.42981 1.44209 1.44624 1.46070 1.46902 1.48848 1.49978 1.52204 1.52511 1.55453 1.57051 1.58575 1.59881 1.60164 1.61798 1.63667 1.64581 1.68551 1.69067 1.70399 1.73268 1.73753 1.78692 1.79243 1.79544 1.84493 1.88490 1.96944 2.00932 2.02110 2.03589 2.05148 2.06776 2.11109 2.13743 2.19168 2.21308 2.23593 2.25811 2.27963 2.28872 2.31194 2.33745 2.37454 2.38754 2.43598 2.45808 2.51990 2.52493 2.59725 2.61321 2.63029 2.67762 2.68551 2.70626 2.72978 2.75691 2.77705 2.79330 2.84779 2.89438 2.94063 3.07855 3.07947 3.09303 3.10378 3.11088 3.12318 3.13897 3.14812 3.15932 3.17119 3.18011 3.19092 3.21507 3.28239 3.29466 3.30578 3.31365 3.32623 3.34299 3.35269 3.48547 3.52309 3.66818 3.68510 3.70636 3.71442 3.73212 3.78032 3.80887 3.81350 3.81957 3.84025 3.84551 3.86662 3.87845 3.88748 3.89206 3.89942 3.91191 3.92835 3.93206 3.94536 3.95368 3.96154 4.09186 4.20963 4.23554 4.36414 4.64955 4.66237 4.98437 4.99072 5.00131 5.00261 5.02391 5.06244 5.18320 5.31377 5.37343 5.38103 5.39827 5.41244 5.46690 5.55786 5.62322 5.63742 5.64432 5.65770 5.71472 5.72267 5.74663 6.32175 6.34452 6.34554 6.41033 6.42634 6.45420 6.53534 6.64483 6.66557 14.55058 49.87355 49.88050 49.89467 49.90384 49.92923 49.94763 49.98393 66.83062 66.84877 66.86001 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 -0.659645 0.473164 0.452449 0.443012 -0.631998 0.305419 -0.828793 0.537817 0.307871 0.342850 -0.784295 0.376524 -0.681459 0.316503 0.344790 -0.708958 0.343310 0.399082 -0.663915 0.319374 0.362910 1.006633 -0.461049 -0.455903 -0.455696 -0.00000 0.8017 2.0016 2.2567 3.1212 -74.3207 -91.4525 -55.7955 1.2397 7.3869 -14.1843 -0.4644 -17.5963 18.0607 1.2397 7.3869 -14.1843 33.1215 4.7951 -27.2028 -6.1960 -31.4036 52.3901 2.7031 4.0843 -5.1749 9.4429 -1480.1707 -1495.8998 -321.6989 39.9921 50.3914 -11.0481 -61.4685 32.2045 -85.4650 -498.6948 -274.8762 -238.9558 -30.4849 17.5442 -11.1785 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 25-Apr-2023 0 Electronic spectrum 7H2O-BF3/ CONF11 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0746875 RMSD=1.160e-09 PG=C01 [X(B1F3H14O7)] 0 0.7241594406 1.5975902436 1.1896317149 0 1.3144169125 0.8097063996 1.5092217712 0 1.1573444516 1.9082840226 0.3114761361 0 1.6056123355 -1.09049469 2.1095222037 0 -0.3124162084 1.9414148604 -2.7429685412 0 -0.5631691321 1.106176826 -2.3149109936 0 -1.5252745509 0.5526596796 0.5018348885 0 -0.178390649 1.1941708715 0.941875611 0 -1.0237437342 2.5558845838 -2.5217224201 0 -2.1928393274 0.542709478 1.1982714506 0 2.2074846565 -0.388069206 1.7692989717 0 2.385440549 -0.6339115456 0.8373193167 0 0.3847531203 -2.2813804069 2.5742547803 0 -0.0490796743 -2.0153800562 3.3948366162 0 -0.2745206869 -2.1215430606 1.8762423605 0 1.8705619831 2.1629928149 -1.0413713524 0 2.2307408714 1.2626906623 -1.1687391358 0 1.1329996672 2.214519755 -1.68969996 0 2.2868991471 -0.6283280101 -1.0017985178 0 1.3391341971 -0.7724632474 -1.1634991221 0 2.7499282805 -1.2506826957 -1.5765461863 0 -1.5673859212 -0.6290825033 -0.3242887674 0 -1.3135358218 -1.825404913 0.4165658405 0 -2.8008311462 -0.7845602196 -0.9865869108 0 -0.5318421812 -0.5041358101 -1.3119752902 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:.7242,1.5976,1.1896;1.3144,.8097,1.5092;1.1573,1.9083,.3115;1.6056,-1.0905,2.1095;-.3124,1.9414,-2.743;-.5632,1.1062,-2.3149;-1.5253,.5527,.5018;-.1784,1.1942,.9419;-1.0237,2.5559,-2.5217;-2.1928,.5427,1.1983;2.2075,-.3881,1.7693;2.3854,-.6339,.8373;.3848,-2.2814,2.5743;-.0491,-2.0154,3.3948;-.2745,-2.1215,1.8762;1.8706,2.163,-1.0414;2.2307,1.2627,-1.1687;1.133,2.2145,-1.6897;2.2869,-.6283,-1.0018;1.3391,-.7725,-1.1635;2.7499,-1.2507,-1.5765;-1.5674,-.6291,-.3243;-1.3135,-1.8254,.4166;-2.8008,-.7846,-.9866;-.5318,-.5041,-1.312; 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/ CONF11 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 51 812.5191048325 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) -0.0264686117 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.035038 0.000000 1.027296 1.632832 0.000000 2.974720 2.013931 3.525137 0.000000 4.081427 4.691319 3.389827 6.034731 0.000000 3.765703 4.270505 3.240594 5.394867 0.971459 0.000000 2.573888 3.024029 3.011710 3.884207 3.732079 3.027554 0.000000 1.019180 1.642610 1.640594 3.125022 3.762235 3.280618 1.555400 0.000000 4.212795 4.976409 3.633668 6.454303 0.965665 1.535107 3.661467 3.816464 0.000000 3.101891 3.531122 3.724907 4.233907 4.585383 3.913537 0.964762 2.132638 4.388395 0.000000 2.545410 1.516534 2.915695 0.985598 5.668947 5.156556 4.052768 2.980019 6.125403 4.533792 0.000000 2.804207 1.919004 2.871844 1.560481 5.170029 4.653898 4.100511 3.150563 5.751565 4.740820 0.980149 0.000000 4.132649 3.399027 4.823935 1.767677 6.825753 6.023126 3.996863 3.880883 7.166030 4.063594 2.748624 3.119912 0.000000 4.302834 3.660025 5.133976 2.290295 7.307409 6.527605 4.140464 4.041653 7.540033 3.995551 3.222204 3.791601 0.965568 0.000000 3.911617 3.354348 4.553925 2.156938 6.151924 5.297854 3.256492 3.446192 6.463881 3.352288 3.029310 3.219907 0.973351 1.538903 0.000000 2.571244 2.940443 1.550404 4.536905 2.776675 2.943095 4.062802 3.011659 3.274570 4.914524 3.810683 3.408409 5.918854 6.389348 5.609911 0.000000 2.818485 2.866412 1.939074 4.083536 3.067004 3.023928 4.171644 3.203639 3.754275 5.068449 3.370106 2.765014 5.475227 6.063790 5.196276 0.978006 0.000000 2.972928 3.498502 2.024618 5.057724 1.809195 2.120448 3.825052 3.112241 2.336736 4.711320 4.460119 4.008490 6.241338 6.718770 5.787789 0.983353 1.543507 0.000000 3.492740 3.052685 3.071642 3.218395 4.048665 3.585479 4.264776 3.630017 4.838361 5.126372 2.782627 1.841764 4.374803 5.168279 4.132031 2.822477 1.899204 3.144277 0.000000 3.395964 3.106012 3.065127 3.299216 3.547883 2.910978 3.568491 3.256245 4.301844 4.447750 3.082709 2.262129 4.142279 4.924470 3.696475 2.985671 2.221900 3.039975 0.972204 0.000000 4.457369 3.978424 4.009990 3.862929 4.574711 4.132382 5.084198 4.571084 5.442785 5.945319 3.497574 2.517937 4.887283 5.756201 4.671984 3.565512 2.598636 3.825557 0.965431 1.545847 0.000000 3.535705 3.706300 3.777113 4.025451 3.745987 2.825270 1.442487 2.618536 3.907464 2.020514 4.323291 4.119975 3.865552 4.249584 2.956565 4.486578 4.326392 4.152409 3.913379 3.028645 4.538032 0.000000 4.057922 3.878639 4.478474 3.453639 5.017353 4.076541 2.388995 3.268385 5.283296 2.644278 4.036509 3.908851 2.783473 3.241147 1.816014 5.307671 4.960990 5.171352 4.050664 3.262200 4.562296 1.429858 0.000000 4.778716 5.070110 4.960195 5.394092 4.087545 3.216592 2.372889 3.809401 4.083289 2.627719 5.730213 5.499704 5.006797 5.318263 4.045437 5.523856 5.435175 4.996386 5.090151 4.143761 5.601451 1.408616 2.294394 0.000000 3.500404 3.618564 3.362843 4.076662 2.841937 1.897358 2.322419 2.844120 3.327038 3.186869 4.124516 3.625858 4.370530 4.966991 3.584265 3.599770 3.282386 3.210212 2.838474 1.895942 3.375996 1.436484 2.311850 2.309291 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:-.2116,1.3338,1.6979;.5109,1.8077,1.128;-1.0994,1.5582,1.2324;2.2063,1.8432,.0416;-3.2786,-.6694,-.1016;-2.3855,-.9619,-.3476;.1359,-1.1873,1.313;-.0619,.3336,1.572;-3.4765,-1.1414,.7174;.7044,-1.6179,1.9627;1.4425,2.4605,.1251;.9051,2.3122,-.681;3.4322,.5776,-.0992;3.8916,.4595,.7418;2.8549,-.2015,-.1837;-2.3205,1.899,.3399;-1.8374,2.0079,-.5034;-2.7831,1.0376,.2359;-.4524,1.7035,-1.7668;-.4094,.7406,-1.64;-.4934,1.842,-2.7214;.3185,-1.7116,-.0184;1.6494,-1.5211,-.505;.0187,-3.0851,-.1066;-.5681,-.9942,-.8917; 0.6884345 0.6545765 0.4313758 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= 4.32D-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 -860.080048414753 -860.115027446986 -0.034979032233 -860.115185143832 -0.000157696846 -860.115333560980 -0.000148417149 -860.115341644869 -0.000008083888 -860.115342517948 -0.000000873079 -860.115342536093 -0.000000018145 -860.115342544362 -0.000000008269 -860.115342544366 -0.000000000004 -860.115342544451 -0.000000000085 -860.115342544 10 8.571615838303e+02 -3.663992184769e+03 1.134212151054e+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. PT1676.300S Tue Apr 25 12:55:24 2023 -24.65330 -24.64532 -24.63796 -19.17239 -19.13926 -19.13283 -19.13193 -19.12860 -19.12693 -19.12472 -6.84912 -1.19848 -1.15885 -1.15052 -1.07716 -1.02944 -1.02470 -1.02109 -1.01128 -1.01042 -1.00473 -0.58173 -0.57235 -0.56133 -0.54904 -0.54621 -0.54051 -0.53467 -0.53009 -0.51960 -0.49913 -0.49506 -0.44308 -0.43316 -0.42789 -0.42321 -0.41662 -0.41570 -0.40517 -0.40178 -0.39593 -0.38780 -0.38413 -0.37266 -0.36369 -0.33573 -0.33529 -0.33281 -0.32794 -0.32702 -0.32549 -0.00742 0.01907 0.02203 0.03087 0.06081 0.07550 0.07769 0.08716 0.10077 0.11294 0.12005 0.12629 0.13323 0.14185 0.14468 0.14675 0.15461 0.15840 0.16990 0.17630 0.17762 0.18463 0.18789 0.19108 0.20251 0.21414 0.21904 0.22350 0.22725 0.23385 0.23800 0.23982 0.24792 0.24848 0.25329 0.25946 0.26355 0.27109 0.27268 0.27434 0.28094 0.29103 0.29708 0.29914 0.30065 0.30884 0.31870 0.32354 0.33603 0.35397 0.37114 0.38758 0.39256 0.39719 0.40732 0.41225 0.41798 0.42833 0.45206 0.45401 0.45979 0.47427 0.49092 0.49413 0.49707 0.51279 0.52271 0.52665 0.52920 0.53463 0.54814 0.55779 0.56116 0.56864 0.57995 0.59020 0.59820 0.60072 0.60511 0.61991 0.63359 0.64471 0.66330 0.66677 0.67302 0.68240 0.69341 0.71723 0.72323 0.73597 0.74119 0.74537 0.76634 0.78563 0.78915 0.79084 0.80771 0.81393 0.82610 0.85137 0.85728 0.87467 0.88571 0.89152 0.89607 0.90527 0.91939 0.92277 0.93102 0.93283 0.94256 0.94617 0.95593 0.96400 0.97252 0.98767 0.99435 1.00260 1.01240 1.01815 1.03058 1.03575 1.04608 1.04872 1.05558 1.06089 1.06375 1.07992 1.09069 1.10107 1.10808 1.11500 1.12590 1.13078 1.13345 1.16009 1.17309 1.18062 1.19269 1.19801 1.20531 1.21936 1.22180 1.23225 1.23754 1.25016 1.26766 1.27259 1.28045 1.29705 1.30245 1.30904 1.32274 1.32615 1.32756 1.34867 1.35948 1.36177 1.36731 1.37626 1.38900 1.39594 1.40585 1.41591 1.42443 1.42775 1.44540 1.45259 1.46337 1.47196 1.48895 1.49345 1.50401 1.52778 1.54235 1.54779 1.56093 1.57615 1.58494 1.59186 1.60624 1.61692 1.62736 1.64172 1.65115 1.66609 1.67702 1.69231 1.69491 1.71822 1.73264 1.75417 1.76235 1.77860 1.79311 1.80323 1.86032 1.87351 1.89138 1.89668 1.91611 1.92618 1.94850 1.96886 2.00400 2.02331 2.05828 2.06587 2.09985 2.12735 2.14792 2.17749 2.20596 2.24097 2.26069 2.28013 2.30352 2.31938 2.34107 2.34893 2.36494 2.40940 2.52884 2.58380 2.62664 2.65711 2.69468 2.71119 2.71752 2.73128 2.75892 2.76435 2.79852 2.80097 2.82474 2.83100 2.85013 2.86489 2.91780 2.96507 2.96842 2.99157 3.02680 3.04163 3.11431 3.14690 3.15135 3.17111 3.19455 3.22565 3.24847 3.25691 3.26556 3.29313 3.30336 3.31907 3.33893 3.34952 3.37022 3.38709 3.40601 3.41872 3.43369 3.43676 3.44526 3.45045 3.46460 3.47807 3.49203 3.50215 3.51541 3.52594 3.53621 3.53656 3.56251 3.58763 3.60777 3.61335 3.65522 3.71548 3.74444 3.77780 3.78363 3.90473 3.90786 3.94861 3.96063 4.03258 4.03698 4.05436 4.06309 4.07406 4.09275 4.10689 4.12582 4.13539 4.16551 4.20094 4.22280 4.23445 4.24021 4.28776 4.29467 4.31601 4.32743 4.35225 4.37026 4.39274 4.44001 4.61673 4.63095 4.63936 4.66190 4.67006 4.67653 4.68246 4.68840 4.70054 4.71364 4.72778 4.73659 4.75373 4.76182 4.77682 4.78350 4.84019 4.85403 4.86446 4.86465 4.88885 4.89979 4.90762 4.93376 4.95269 4.98177 5.00031 5.01563 5.01863 5.03494 5.04703 5.05278 5.06932 5.07409 5.09796 5.13818 5.15634 5.15877 5.16119 5.17070 5.17980 5.19261 5.23090 5.25387 5.25715 5.28435 5.29209 5.30106 5.30725 5.32496 5.33985 5.34118 5.35653 5.36332 5.37413 5.39521 5.40324 5.41792 5.43112 5.45252 5.45475 5.45755 5.47103 5.50415 5.51080 5.53294 5.56053 5.58289 5.58389 5.59390 5.60236 5.60400 5.61764 5.63016 5.64158 5.65020 5.67295 5.72202 5.73030 5.74885 5.76076 5.76631 5.79008 5.83827 5.87016 5.87655 5.91401 5.97065 5.98076 6.08907 6.43830 6.44971 6.50048 6.52444 6.55355 6.61396 6.65228 6.65385 6.66083 6.66915 6.68935 6.72529 6.74033 6.75544 6.75794 6.77616 6.82343 6.85601 6.86955 6.92145 6.94300 6.95486 6.96110 6.97630 6.99923 7.00414 7.01767 7.03281 7.05758 7.06840 7.08745 7.11029 7.13074 7.14225 7.17685 7.21969 7.32901 7.36793 7.38747 7.42923 7.46056 7.64625 8.05061 8.07454 14.35629 14.36028 14.37336 14.38012 14.38822 14.39384 14.40049 14.41705 14.42063 14.42519 14.42935 14.44425 14.44547 14.44776 14.46336 14.46790 14.47849 14.49382 14.49564 14.50826 14.54938 14.66562 14.66705 14.67458 14.67704 14.69265 14.70001 14.86887 14.88201 14.99515 15.05214 15.06609 15.07528 15.08201 15.08493 16.01975 19.34480 19.35862 19.36486 19.37801 19.38591 19.39507 19.39906 19.41769 19.45513 19.48994 19.52759 19.56551 19.61064 19.64793 19.66254 50.01410 50.01852 50.02231 50.04205 50.06415 50.08432 50.17317 66.98772 67.06293 67.07636 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 -0.832150 0.571320 0.557595 0.480209 -0.709280 0.397892 -1.005235 0.671770 0.288135 0.296881 -0.871227 0.395625 -0.740931 0.291634 0.419608 -0.801529 0.355778 0.439210 -0.654949 0.364880 0.323216 1.261502 -0.541134 -0.517649 -0.441169 -0.00000 0.6830 2.3327 2.2370 3.3033 -73.1130 -90.0674 -55.4502 1.2366 7.1157 -13.6595 -0.2361 -17.1905 17.4266 1.2366 7.1157 -13.6595 30.8958 8.2287 -26.2092 -5.9144 -29.0098 50.8681 2.5510 4.6591 -4.7010 9.0409 -1456.5524 -1479.6950 -320.2632 41.7338 48.0932 -11.7158 -58.6550 31.5287 -83.2003 -493.0906 -273.1074 -236.7221 -28.7740 16.8169 -11.2909 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF11water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.1153425 RMSD=2.257e-09 Dipole=0.5349681,0.6425816,0.9949367 Quadrupole=-2.9151101,-2.487591,5.4027011,-11.3923882,-11.8775323,2.1884835 PG=C01 [X(B1F3H14O7)] 0 0.7241594406 1.5975902436 1.1896317149 0 1.3144169125 0.8097063996 1.5092217712 0 1.1573444516 1.9082840226 0.3114761361 0 1.6056123355 -1.09049469 2.1095222037 0 -0.3124162084 1.9414148604 -2.7429685412 0 -0.5631691321 1.106176826 -2.3149109936 0 -1.5252745509 0.5526596796 0.5018348885 0 -0.178390649 1.1941708715 0.941875611 0 -1.0237437342 2.5558845838 -2.5217224201 0 -2.1928393274 0.542709478 1.1982714506 0 2.2074846565 -0.388069206 1.7692989717 0 2.385440549 -0.6339115456 0.8373193167 0 0.3847531203 -2.2813804069 2.5742547803 0 -0.0490796743 -2.0153800562 3.3948366162 0 -0.2745206869 -2.1215430606 1.8762423605 0 1.8705619831 2.1629928149 -1.0413713524 0 2.2307408714 1.2626906623 -1.1687391358 0 1.1329996672 2.214519755 -1.68969996 0 2.2868991471 -0.6283280101 -1.0017985178 0 1.3391341971 -0.7724632474 -1.1634991221 0 2.7499282805 -1.2506826957 -1.5765461863 0 -1.5673859212 -0.6290825033 -0.3242887674 0 -1.3135358218 -1.825404913 0.4165658405 0 -2.8008311462 -0.7845602196 -0.9865869108 0 -0.5318421812 -0.5041358101 -1.3119752902