Gaussian 16 GINC-CIBELES2-252 LAMSABHI Optimization 5H2O-BF3/ CONF14 gas EM64L-G16RevC.01 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 19 19 41 41 258 (5D, 7F) 6-311+G(d,p) 51 51 C1[X(BF3H10O5)] C1[X(BF3H10O5)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 147.8032096 0 1 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.4955,1.0658,-.8726;2.2465,1.0923,.3221;2.8946,.3834,.3391;-1.3423,.0432,1.9935;-1.9063,-.4428,2.5988;1.8872,1.1771,1.2391;-.9472,-.6159,1.3854;.2885,.5083,-1.158;1.1181,.7604,-.6067;-1.8696,1.67,-.2594;-1.9345,1.2214,.6009;-2.5529,1.2787,-.8108;1.0446,1.3259,2.6938;.847,2.2415,2.9007;.1832,.8816,2.5963;-.0486,-.9913,-1.1845;.9748,-1.6337,-1.8095;-.1476,-1.4331,.1669;-1.2702,-1.1021,-1.7957; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5070911/Gau-22929.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5070911/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF14/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 5H2O-BF3/ CONF14 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 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 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 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 (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 1 1 2 2 2 4 4 4 6 7 8 8 10 10 13 13 16 16 16 8 10 3 6 9 5 7 15 13 18 9 16 11 12 14 15 17 18 19 1.0034 1.6216 0.9606 0.9885 1.4987 0.9595 0.9799 1.8421 1.6877 1.6709 1.0275 1.5372 0.9723 0.9613 0.9593 0.9741 1.3604 1.4253 1.3705 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 6 5 5 7 1 1 9 1 1 11 6 6 14 8 8 8 17 17 18 7 2 2 2 4 4 4 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 18 6 9 9 7 15 15 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 16 106.9825 110.8202 108.6729 106.7288 120.7194 100.0948 109.9986 112.0604 115.1923 102.6637 103.5121 105.7982 111.8905 108.363 105.9491 107.6767 107.5307 106.3796 109.9714 115.3102 109.6258 124.9679 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 8 2 4 2 4 8 2 4 2 4 1 6 7 9 15 1 6 7 9 15 10 13 18 8 13 10 13 18 8 13 6 1 1 4 8 6 1 1 4 8 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 179.6053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.3543 167.7312 174.1531 166.5624 193.3635 180.2463 175.5811 180.4511 180.0835 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 3 3 6 6 3 3 9 9 5 5 7 7 5 15 9 9 16 16 1 1 1 9 9 9 8 17 19 2 2 2 2 2 2 2 2 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 8 16 16 16 8 8 8 8 13 13 13 13 13 13 13 13 18 18 10 10 10 10 16 16 16 16 16 16 18 18 18 1 16 1 16 14 15 14 15 6 14 6 14 16 16 11 12 11 12 17 18 19 17 18 19 7 7 7 157.6668 32.3679 41.4852 -83.8137 144.6594 -100.6627 -96.6652 18.0127 149.5723 -93.2959 33.5095 150.6414 138.177 -93.8255 -66.5139 -174.8845 59.1488 -49.2218 168.9742 -72.5618 44.8244 -64.2682 54.1959 171.582 44.4907 161.4659 -70.7625 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 267 A 258 A 404 267 568.1105546863 19 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= 258 RedAO= T EigKep= 2.07D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Berny optimization. local minimum Step number 23 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00110 0.00183 0.00273 0.00325 0.00682 0.00744 0.01039 0.01204 0.01431 0.01925 0.02191 0.02337 0.02765 0.03484 0.03711 0.05080 0.05201 0.05440 0.05908 0.06260 0.07353 0.07994 0.08985 0.09211 0.09648 0.10408 0.10755 0.11119 0.11616 0.12052 0.13507 0.14995 0.16387 0.18471 0.20331 0.20814 0.28615 0.36263 0.41601 0.46968 0.47861 0.50010 0.51295 0.52130 0.53212 0.55277 0.55344 0.55492 0.55631 0.61004 1.44642 -4.85117316e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 1.89002 3.11462 1.81919 1.86146 2.95923 1.81882 1.85752 3.50179 3.28856 3.18574 1.91653 2.92575 1.84521 1.82054 1.81747 1.84508 2.57937 2.71205 2.60367 1.86902 1.99587 1.88359 1.86645 2.13369 1.76362 1.90887 1.94063 1.97807 1.81785 1.91835 1.85545 2.08376 1.95975 1.86227 1.87670 1.85594 1.84818 1.92647 2.02725 1.91947 2.16863 3.10265 2.94694 2.86850 3.02425 2.88826 3.33052 3.14333 3.00082 3.13429 3.20647 2.71489 0.58515 0.65980 -1.46994 2.34644 -1.79148 -1.80588 0.33939 2.59061 -1.42693 0.54874 2.81439 2.28792 -1.72497 -1.26279 3.06885 0.87473 -1.07682 2.94389 -1.27568 0.76596 -1.18055 0.88306 2.92470 0.97302 3.00350 -1.02044 -0.00000 -0.00000 -0.00001 -0.00000 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00003 -0.00001 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00008 0.00000 0.00002 0.00012 0.00000 -0.00002 0.00005 -0.00009 0.00034 -0.00001 0.00015 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00012 0.00006 0.00000 0.00000 -0.00027 0.00000 0.00013 -0.00008 -0.00000 -0.00013 -0.00011 0.00009 -0.00021 -0.00003 -0.00019 0.00014 -0.00001 -0.00001 -0.00001 -0.00005 0.00006 -0.00001 0.00001 -0.00014 0.00012 0.00013 -0.00022 -0.00005 0.00006 -0.00010 0.00005 -0.00022 -0.00004 0.00005 -0.00047 -0.00021 -0.00028 -0.00002 0.00038 0.00038 0.00025 0.00025 -0.00014 -0.00028 -0.00013 -0.00027 -0.00029 -0.00024 -0.00003 0.00002 -0.00021 -0.00016 -0.00012 -0.00006 -0.00007 -0.00031 -0.00025 -0.00026 0.00071 0.00072 0.00077 0.00001 -0.00005 -0.00001 0.00000 0.00019 -0.00000 -0.00003 0.00006 -0.00013 0.00036 -0.00004 -0.00018 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 0.00010 0.00001 -0.00003 0.00010 0.00002 -0.00003 0.00004 0.00002 0.00003 0.00005 -0.00004 0.00002 -0.00000 -0.00001 -0.00006 -0.00006 0.00004 0.00004 0.00002 0.00005 -0.00003 -0.00002 -0.00005 -0.00008 -0.00003 0.00013 0.00002 -0.00003 -0.00009 -0.00002 0.00002 -0.00001 0.00007 0.00004 -0.00003 -0.00007 -0.00005 -0.00009 -0.00013 -0.00014 0.00001 0.00000 0.00004 -0.00007 0.00005 -0.00006 -0.00011 -0.00005 -0.00001 -0.00001 -0.00001 -0.00002 -0.00007 -0.00008 -0.00011 -0.00002 -0.00003 -0.00006 -0.00011 -0.00006 -0.00015 -0.00000 0.00003 -0.00001 0.00002 0.00030 -0.00000 -0.00005 0.00011 -0.00022 0.00070 -0.00005 -0.00003 -0.00001 -0.00000 -0.00001 -0.00002 -0.00003 -0.00002 0.00007 -0.00003 0.00010 -0.00024 -0.00003 0.00017 -0.00006 0.00003 -0.00008 -0.00016 0.00011 -0.00022 -0.00003 -0.00025 0.00009 0.00004 0.00003 0.00001 -0.00000 0.00003 -0.00002 -0.00004 -0.00022 0.00009 0.00025 -0.00020 -0.00009 -0.00003 -0.00012 0.00007 -0.00023 0.00003 0.00009 -0.00050 -0.00028 -0.00033 -0.00011 0.00025 0.00024 0.00026 0.00025 -0.00010 -0.00035 -0.00008 -0.00032 -0.00040 -0.00029 -0.00004 0.00001 -0.00022 -0.00018 -0.00019 -0.00013 -0.00018 -0.00033 -0.00028 -0.00032 0.00060 0.00066 0.00062 1.89002 3.11464 1.81919 1.86148 2.95954 1.81882 1.85747 3.50190 3.28834 3.18644 1.91649 2.92571 1.84520 1.82054 1.81747 1.84507 2.57934 2.71203 2.60374 1.86899 1.99597 1.88334 1.86642 2.13386 1.76356 1.90890 1.94055 1.97791 1.81796 1.91814 1.85541 2.08351 1.95983 1.86230 1.87673 1.85595 1.84817 1.92649 2.02723 1.91943 2.16840 3.10274 2.94719 2.86830 3.02416 2.88823 3.33040 3.14340 3.00059 3.13432 3.20656 2.71438 0.58487 0.65947 -1.47005 2.34669 -1.79124 -1.80562 0.33964 2.59050 -1.42728 0.54866 2.81407 2.28751 -1.72526 -1.26283 3.06885 0.87451 -1.07699 2.94370 -1.27581 0.76578 -1.18088 0.88279 2.92438 0.97362 3.00416 -1.01983 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000010 0.001039 0.000273 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.401142e-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 1 1 2 2 2 4 4 4 6 7 8 8 10 10 13 13 16 16 16 8 10 3 6 9 5 7 15 13 18 9 16 11 12 14 15 17 18 19 1.0002 1.6482 0.9627 0.985 1.566 0.9625 0.983 1.8531 1.7402 1.6858 1.0142 1.5482 0.9764 0.9634 0.9618 0.9764 1.3649 1.4352 1.3778 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 3 3 6 5 5 7 1 1 9 1 1 11 6 6 14 8 8 8 17 17 18 7 2 2 2 4 4 4 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 18 6 9 9 7 15 15 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 16 107.0867 114.3549 107.9216 106.9394 122.2513 101.048 109.3703 111.19 113.3351 104.1552 109.9136 106.3093 119.3906 112.2853 106.7 107.5271 106.3374 105.8928 110.3784 116.1527 109.9775 124.2531 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A23 A24 A25 A26 A27 A28 A29 A30 A31 8 2 4 2 4 8 2 4 2 1 6 7 9 15 1 6 7 9 10 13 18 8 13 10 13 18 8 6 1 1 4 8 6 1 1 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 177.7689 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 168.8472 164.3529 173.2766 165.4853 190.8246 180.0996 171.9345 179.5816 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 3 3 6 6 3 3 9 9 5 5 7 7 5 15 9 9 16 16 1 1 1 9 9 9 8 17 2 2 2 2 2 2 2 2 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 8 16 16 8 8 8 8 13 13 13 13 13 13 13 13 18 18 10 10 10 10 16 16 16 16 16 16 18 18 1 16 1 16 14 15 14 15 6 14 6 14 16 16 11 12 11 12 17 18 19 17 18 19 7 7 155.5515 33.5265 37.8038 -84.2213 134.4413 -102.644 -103.4693 19.4454 148.4308 -81.757 31.4404 161.2526 131.088 -98.8333 -72.3526 175.8319 50.1184 -61.6971 168.6725 -73.0909 43.8863 -67.6407 50.5958 167.5731 55.7498 172.088 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0188386161 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.4955,1.0658,-.8726;2.2465,1.0923,.3221;2.8945,.3834,.3391;-1.3423,.0432,1.9935;-1.9063,-.4428,2.5988;1.8872,1.1771,1.2391;-.9472,-.6159,1.3854;.2885,.5083,-1.158;1.1181,.7604,-.6067;-1.8696,1.67,-.2594;-1.9345,1.2214,.6009;-2.5529,1.2787,-.8108;1.0446,1.3259,2.6938;.847,2.2415,2.9007;.1832,.8816,2.5963;-.0486,-.9913,-1.1845;.9748,-1.6337,-1.8096;-.1476,-1.4331,.1669;-1.2702,-1.1021,-1.7957; 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0.000000 3.018214 0.000000 3.728679 0.962675 0.000000 3.185628 4.199188 4.680240 0.000000 4.074876 5.087293 5.496639 0.962478 0.000000 3.182773 0.985044 1.566620 3.608696 4.455045 0.000000 2.900509 3.870520 4.223472 0.982957 1.563287 3.448187 0.000000 1.000155 2.575892 3.110348 3.642384 4.525446 2.990921 3.125453 0.000000 1.643698 1.565959 2.149960 3.731809 4.655297 2.090900 3.266055 1.014186 0.000000 1.648185 4.180409 4.989731 2.785458 3.530100 4.007555 2.977713 2.637946 3.128861 0.000000 2.111184 4.238363 4.974400 1.871111 2.565285 3.885198 2.229170 2.973976 3.352654 0.976446 0.000000 2.174001 5.010631 5.781376 3.328840 3.921902 4.910698 3.463154 3.104337 3.797026 0.963389 1.552386 0.000000 3.818002 2.713368 3.201409 2.807684 3.470091 1.740230 3.081300 4.002839 3.380181 3.955426 3.507028 4.879512 0.000000 4.244947 3.296862 3.891542 3.304759 3.913737 2.365620 3.775658 4.573210 3.976648 4.120459 3.734758 5.054200 0.961766 0.000000 3.494884 3.166282 3.674314 1.853067 2.502746 2.295732 2.257913 3.803269 3.405270 3.416403 2.790714 4.272389 0.976376 1.554990 0.000000 2.125272 3.472831 3.674460 3.582156 4.263800 3.795090 2.761378 1.548238 2.160914 3.399333 3.428169 3.637493 4.618570 5.362862 4.226005 0.000000 3.214052 3.751935 3.657131 4.795394 5.448067 4.306206 3.909783 2.352222 2.685807 4.672083 4.764664 4.907206 5.439359 6.242363 5.209829 1.364942 0.000000 2.715015 3.409554 3.515830 2.640028 3.206333 3.400900 1.685822 2.388883 2.583679 3.604031 3.243484 4.004859 3.833544 4.677147 3.331946 1.435157 2.299347 0.000000 2.464747 4.681208 4.999474 3.841918 4.377007 4.923997 3.143357 2.337449 3.232570 3.256797 3.351014 3.115103 5.498375 6.146629 4.936957 1.377803 2.327924 2.304160 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.2433,-.3836,1.3566;1.052,2.2485,.6469;.8012,2.9387,.0244;1.4619,-1.5659,-1.0606;1.6426,-2.1872,-1.7731;1.8226,1.7739,.2578;.6562,-1.0639,-1.3157;-.7313,.4341,1.0506;-.0709,1.1942,.9292;.5713,-1.8007,1.5682;.9557,-1.9885,.6905;-.0513,-2.5132,1.7491;3.0172,.6565,-.3358;3.7662,.4259,.2217;2.6213,-.1842,-.6355;-1.5712,.1431,-.217;-2.3929,1.2139,-.4204;-.6376,.0167,-1.2996;-2.1932,-1.0649,.0117; 1.2873209 0.8359032 0.6874178 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 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= 258 RedAO= T EigKep= 2.10D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 2.14599896e+00 -1.08902985e+00 -1.55887763e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 5 9 9 9 0.001904794 -0.001598501 -0.000763259 0.000784997 0.001229982 -0.000271500 0.002705873 -0.001406077 0.000214439 0.001410404 0.004135494 -0.000812644 -0.002000522 -0.001430695 0.002071675 0.000922940 -0.000405118 0.000832966 0.000332371 -0.003025863 -0.001590534 0.000447144 0.003287700 0.000435207 -0.003074582 -0.001542447 -0.001919223 0.001835933 0.001722979 -0.000189060 -0.000977083 -0.001184336 0.002970055 -0.003192583 -0.000582119 -0.001694077 0.002219864 -0.000609740 -0.001152007 -0.000424385 0.003141327 0.002079381 -0.003457150 -0.001283304 0.000402074 0.001845629 0.000319086 -0.002331535 0.005889518 -0.002075415 -0.002642604 0.000442284 0.000033415 0.007206158 -0.007615446 0.001273634 -0.002845510 0.007615446 0.002402853 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -707.070388619349 -707.070389030165 -0.000000410816 -707.070389028550 0.000000001616 -707.070389036236 -0.000000007687 -707.070389036289 -0.000000000052 -707.070389036310 -0.000000000021 -707.070389036 6 7.049410853305e+02 -2.810364558721e+03 8.324317230099e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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) PT6248.700S Fri Apr 21 22:27:33 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.484335 -0.666961 0.273685 -0.642970 0.312044 0.420138 0.278000 -0.868816 0.545671 -0.609661 0.347489 0.280930 -0.632101 0.268142 0.371993 0.893696 -0.306775 -0.394134 -0.354704 -0.00000 -24.65344 -24.63873 -24.63436 -19.17939 -19.17589 -19.16383 -19.15543 -19.15289 -6.86567 -1.20264 -1.16011 -1.15635 -1.08033 -1.06610 -1.05201 -1.04558 -1.03485 -0.60200 -0.59814 -0.58543 -0.57402 -0.57021 -0.56560 -0.52904 -0.50466 -0.49497 -0.46064 -0.45446 -0.43099 -0.42780 -0.41673 -0.41124 -0.40151 -0.38570 -0.38250 -0.37594 -0.37122 -0.36688 -0.35588 -0.35200 -0.34748 -0.02730 0.00785 0.01695 0.02834 0.05251 0.06339 0.07963 0.09199 0.10133 0.10977 0.11625 0.12484 0.13454 0.13941 0.15585 0.16102 0.16472 0.16925 0.18340 0.19590 0.19971 0.20811 0.21640 0.22529 0.23426 0.24233 0.24904 0.25103 0.26073 0.26745 0.27673 0.28123 0.28931 0.29656 0.30163 0.31035 0.32209 0.32661 0.34065 0.35082 0.35451 0.36906 0.38254 0.38536 0.39760 0.42136 0.42745 0.47581 0.47963 0.48253 0.48952 0.50516 0.51354 0.52006 0.53662 0.54926 0.55996 0.57385 0.59753 0.61031 0.62725 0.64693 0.66305 0.75122 0.88460 0.91059 0.93394 0.93832 0.97017 0.97985 0.99295 1.00819 1.00868 1.02235 1.02603 1.04773 1.06564 1.07387 1.08543 1.11412 1.15534 1.22619 1.24337 1.25133 1.25964 1.27447 1.28425 1.29842 1.31808 1.32212 1.34363 1.35298 1.36559 1.37826 1.38997 1.39565 1.40474 1.41282 1.41730 1.43971 1.44457 1.46392 1.48114 1.49957 1.52050 1.54663 1.56611 1.58206 1.59002 1.60985 1.65117 1.67669 1.69184 1.73750 1.75015 1.78053 1.83069 1.94738 1.97897 1.98957 1.99626 1.99701 2.01724 2.04363 2.09354 2.19225 2.21288 2.24934 2.26695 2.27813 2.30877 2.33737 2.38584 2.45650 2.48198 2.49846 2.56279 2.59647 2.62123 2.66804 2.69551 2.74079 2.79787 2.81912 3.04475 3.07583 3.09376 3.09534 3.11249 3.13717 3.14145 3.16824 3.22016 3.24946 3.27448 3.28174 3.29421 3.30786 3.40652 3.62542 3.66992 3.68001 3.70438 3.74225 3.78126 3.80232 3.80573 3.81144 3.82582 3.84167 3.85853 3.86432 3.87889 3.89200 3.90415 3.93069 3.97788 3.99615 4.08095 4.25947 4.27155 4.38975 4.63849 4.65723 4.95541 4.96997 4.98367 4.99565 5.07133 5.31815 5.34665 5.36371 5.42230 5.46015 5.59996 5.61799 5.64275 5.65050 5.71413 6.31061 6.32107 6.33468 6.38987 6.41398 6.44735 6.46379 6.60787 6.64963 14.54918 49.84207 49.85271 49.88323 49.88814 49.94174 66.83199 66.84458 66.85368 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.478984 -0.658390 0.272584 -0.627203 0.312588 0.408630 0.265820 -0.801022 0.522830 -0.617101 0.341766 0.279931 -0.641639 0.272069 0.366888 0.839004 -0.293673 -0.386049 -0.336020 -0.00000 2.20382571e+00 -1.08894506e+00 -1.35547517e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.6016 -2.7678 -0.3445 6.2576 -57.9156 -43.5485 -54.3825 -1.8719 -3.5780 0.9002 -5.9667 8.4003 -2.4336 -1.8719 -3.5780 0.9002 54.3590 -12.3575 -13.4132 8.8421 -11.1608 7.1854 -2.3307 -17.8624 -10.9235 9.8340 -909.5596 -462.8644 -313.8439 -15.2594 43.3107 -7.1359 -29.1147 -22.9102 14.1296 -288.8374 -225.1343 -130.0195 26.2073 -37.5282 -9.4325 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -707.070389 6.657E-9 1.692E-5 5.8091336,-5.0337551,-0.7753785,-0.7295207,-2.3343167,-2.1485463 C01 [X(B1F3H10O5)] -0.8513998 1.1282402 2.0157417 0.000001961 0.000007881 -0.000005048 0.000016242 -0.000006018 0.000001782 -0.000000816 0.000005498 0.000008154 0.000009553 -0.000017458 0.000000391 0.000002465 0.000003333 -0.000006102 0.000000822 0.000001203 0.000004216 -0.000030126 0.000029039 0.000027020 -0.000003598 -0.000044484 0.000010483 -0.000031949 -0.000002245 -0.000017337 -0.000002818 -0.000003513 0.000010964 -0.000002534 0.000005076 -0.000012252 0.000008249 -0.000000450 0.000001610 -0.000019983 -0.000005139 0.000005729 0.000012673 -0.000004341 -0.000012428 0.000017328 0.000004459 0.000000789 0.000022336 0.000053339 -0.000048635 -0.000026219 0.000006188 0.000014228 0.000017834 -0.000027429 0.000009761 0.000008578 -0.000004939 0.000006679 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.4752,1.0294,-.8924;2.3004,1.0828,.292;2.9837,.4076,.3534;-1.3859,-.0183,1.9748;-1.9586,-.4974,2.5822;1.9221,1.1946,1.1946;-.9602,-.6876,1.3944;.2989,.4844,-1.2151;1.1267,.7272,-.6817;-1.8081,1.6909,-.1837;-1.9229,1.1749,.6373;-2.587,1.5172,-.7235;.9558,1.3857,2.6293;.7828,2.2692,2.9676;.0906,.9392,2.5552;-.0295,-1.0282,-1.183;.9582,-1.6779,-1.8653;-.0192,-1.4143,.1992;-1.3025,-1.1489,-1.696; Gaussian 16 GINC-CIBELES2-252 LAMSABHI Optimization 5H2O-BF3/ CONF14 gas EM64L-G16RevC.01 51 C1[X(BF3H10O5)] 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 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.4752,1.0294,-.8924;2.3004,1.0828,.292;2.9837,.4076,.3534;-1.3859,-.0183,1.9748;-1.9586,-.4974,2.5822;1.9221,1.1946,1.1946;-.9602,-.6876,1.3944;.2989,.4844,-1.2151;1.1267,.7272,-.6817;-1.8081,1.6909,-.1837;-1.9229,1.1749,.6373;-2.587,1.5172,-.7235;.9558,1.3857,2.6293;.7828,2.2692,2.9676;.0906,.9392,2.5552;-.0295,-1.0282,-1.183;.9582,-1.6779,-1.8653;-.0192,-1.4143,.1992;-1.3025,-1.1489,-1.696; Optimization 5H2O-BF3/ CONF14 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 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 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 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 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/5H2O/5H2O-BF3/gas/CONF14/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 2 2 4 4 4 6 7 8 8 10 10 13 13 16 16 16 8 10 3 6 9 5 7 15 13 18 9 16 11 12 14 15 17 18 19 1.0002 1.6482 0.9627 0.985 1.566 0.9625 0.983 1.8531 1.7402 1.6858 1.0142 1.5482 0.9764 0.9634 0.9618 0.9764 1.3649 1.4352 1.3778 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 6 5 5 7 1 1 9 1 1 11 6 6 14 8 8 8 17 17 18 7 2 2 2 4 4 4 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 18 6 9 9 7 15 15 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 16 107.0867 114.3549 107.9216 106.9394 122.2513 101.048 109.3703 111.19 113.3351 104.1552 109.9136 106.3093 119.3906 112.2853 106.7 107.5271 106.3374 105.8928 110.3784 116.1527 109.9775 124.2531 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 8 2 4 2 4 8 2 4 2 4 1 6 7 9 15 1 6 7 9 15 10 13 18 8 13 10 13 18 8 13 6 1 1 4 8 6 1 1 4 8 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 177.7689 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 168.8472 164.3529 173.2766 165.4853 190.8246 180.0996 171.9345 179.5816 183.7172 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 3 3 6 6 3 3 9 9 5 5 7 7 5 15 9 9 16 16 1 1 1 9 9 9 8 17 19 2 2 2 2 2 2 2 2 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 8 16 16 16 8 8 8 8 13 13 13 13 13 13 13 13 18 18 10 10 10 10 16 16 16 16 16 16 18 18 18 1 16 1 16 14 15 14 15 6 14 6 14 16 16 11 12 11 12 17 18 19 17 18 19 7 7 7 155.5515 33.5265 37.8038 -84.2213 134.4413 -102.644 -103.4693 19.4454 148.4308 -81.757 31.4404 161.2526 131.088 -98.8333 -72.3526 175.8319 50.1184 -61.6971 168.6725 -73.0909 43.8863 -67.6407 50.5958 167.5731 55.7498 172.088 -58.4671 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00061 0.00100 0.00160 0.00179 0.00507 0.00598 0.00637 0.00722 0.00773 0.01043 0.01127 0.01316 0.01488 0.01739 0.01805 0.01965 0.02059 0.02168 0.02242 0.02392 0.02958 0.03265 0.03297 0.04288 0.04755 0.06299 0.06875 0.07070 0.07257 0.08833 0.09488 0.10445 0.10724 0.12100 0.15225 0.17283 0.21213 0.26212 0.32550 0.37543 0.41024 0.42466 0.44382 0.45906 0.46833 0.48212 0.53507 0.53803 0.53913 0.54115 0.62541 Angle between quadratic step and forces= 75.13 degrees. 1 2 3 0.00111310 0.00000116 0.00000000 0.00000096 0.00000018 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 1.89002 3.11462 1.81919 1.86146 2.95923 1.81882 1.85752 3.50179 3.28856 3.18574 1.91653 2.92575 1.84521 1.82054 1.81747 1.84508 2.57937 2.71205 2.60367 1.86902 1.99587 1.88359 1.86645 2.13369 1.76362 1.90887 1.94063 1.97807 1.81785 1.91835 1.85545 2.08376 1.95975 1.86227 1.87670 1.85594 1.84818 1.92647 2.02725 1.91947 2.16863 3.10265 2.94694 2.86850 3.02425 2.88826 3.33052 3.14333 3.00082 3.13429 3.20647 2.71489 0.58515 0.65980 -1.46994 2.34644 -1.79148 -1.80588 0.33939 2.59061 -1.42693 0.54874 2.81439 2.28792 -1.72497 -1.26279 3.06885 0.87473 -1.07682 2.94389 -1.27568 0.76596 -1.18055 0.88306 2.92470 0.97302 3.00350 -1.02044 -0.00000 -0.00000 -0.00001 -0.00000 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00003 -0.00001 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00023 -0.00002 0.00002 0.00080 -0.00001 -0.00012 0.00034 -0.00016 0.00154 -0.00017 -0.00024 -0.00003 0.00000 -0.00001 -0.00005 -0.00012 0.00007 0.00010 -0.00006 0.00068 -0.00021 -0.00003 0.00045 0.00012 -0.00006 -0.00006 0.00014 -0.00009 -0.00094 -0.00010 -0.00138 0.00005 0.00000 0.00019 0.00001 -0.00005 0.00004 -0.00010 -0.00007 -0.00111 0.00045 0.00009 -0.00031 -0.00025 -0.00010 0.00040 0.00038 -0.00039 -0.00039 -0.00021 0.00023 0.00035 0.00006 0.00018 0.00098 -0.00015 0.00179 0.00066 -0.00009 -0.00210 -0.00046 -0.00246 -0.00134 -0.00080 -0.00023 0.00034 -0.00013 0.00044 -0.00139 -0.00124 -0.00135 -0.00141 -0.00126 -0.00137 0.00184 0.00209 0.00193 0.00005 -0.00023 -0.00002 0.00002 0.00080 -0.00001 -0.00012 0.00034 -0.00016 0.00154 -0.00017 -0.00024 -0.00003 0.00000 -0.00001 -0.00005 -0.00012 0.00007 0.00010 -0.00006 0.00068 -0.00021 -0.00003 0.00045 0.00011 -0.00006 -0.00006 0.00014 -0.00009 -0.00094 -0.00010 -0.00138 0.00005 0.00000 0.00019 0.00001 -0.00005 0.00004 -0.00010 -0.00007 -0.00111 0.00045 0.00009 -0.00031 -0.00025 -0.00010 0.00040 0.00038 -0.00039 -0.00038 -0.00021 0.00023 0.00035 0.00006 0.00018 0.00098 -0.00015 0.00179 0.00066 -0.00009 -0.00210 -0.00046 -0.00246 -0.00134 -0.00080 -0.00023 0.00034 -0.00013 0.00044 -0.00139 -0.00124 -0.00135 -0.00141 -0.00126 -0.00137 0.00184 0.00209 0.00193 1.89007 3.11439 1.81917 1.86148 2.96003 1.81881 1.85740 3.50213 3.28840 3.18728 1.91637 2.92551 1.84519 1.82055 1.81747 1.84503 2.57925 2.71212 2.60377 1.86896 1.99655 1.88338 1.86641 2.13414 1.76374 1.90881 1.94057 1.97821 1.81777 1.91741 1.85535 2.08238 1.95979 1.86227 1.87689 1.85595 1.84812 1.92651 2.02715 1.91940 2.16752 3.10310 2.94703 2.86819 3.02400 2.88816 3.33091 3.14371 3.00043 3.13391 3.20627 2.71512 0.58550 0.65986 -1.46976 2.34742 -1.79162 -1.80409 0.34005 2.59051 -1.42903 0.54828 2.81193 2.28657 -1.72576 -1.26302 3.06919 0.87460 -1.07638 2.94250 -1.27692 0.76461 -1.18197 0.88180 2.92333 0.97486 3.00559 -1.01851 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000010 0.004150 0.001113 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.907495e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 565.9399398923 19 19 19 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) -0.0185785479 0.000000 3.018214 0.000000 3.728679 0.962675 0.000000 3.185628 4.199188 4.680240 0.000000 4.074876 5.087293 5.496639 0.962478 0.000000 3.182773 0.985044 1.566620 3.608696 4.455045 0.000000 2.900509 3.870520 4.223472 0.982957 1.563287 3.448187 0.000000 1.000155 2.575892 3.110348 3.642384 4.525446 2.990921 3.125453 0.000000 1.643698 1.565959 2.149960 3.731809 4.655297 2.090900 3.266055 1.014186 0.000000 1.648185 4.180409 4.989731 2.785458 3.530100 4.007555 2.977713 2.637946 3.128861 0.000000 2.111184 4.238363 4.974400 1.871111 2.565285 3.885198 2.229170 2.973976 3.352654 0.976446 0.000000 2.174001 5.010631 5.781376 3.328840 3.921902 4.910698 3.463154 3.104337 3.797026 0.963389 1.552386 0.000000 3.818002 2.713368 3.201409 2.807684 3.470091 1.740230 3.081300 4.002839 3.380181 3.955426 3.507028 4.879512 0.000000 4.244947 3.296862 3.891542 3.304759 3.913737 2.365620 3.775658 4.573210 3.976648 4.120459 3.734758 5.054200 0.961766 0.000000 3.494884 3.166282 3.674314 1.853067 2.502746 2.295732 2.257913 3.803269 3.405270 3.416403 2.790714 4.272389 0.976376 1.554990 0.000000 2.125272 3.472831 3.674460 3.582156 4.263800 3.795090 2.761378 1.548238 2.160914 3.399333 3.428169 3.637493 4.618570 5.362862 4.226005 0.000000 3.214052 3.751935 3.657131 4.795394 5.448067 4.306206 3.909783 2.352222 2.685807 4.672083 4.764664 4.907206 5.439359 6.242363 5.209829 1.364942 0.000000 2.715015 3.409554 3.515830 2.640028 3.206333 3.400900 1.685822 2.388883 2.583679 3.604031 3.243484 4.004859 3.833544 4.677147 3.331946 1.435157 2.299347 0.000000 2.464747 4.681208 4.999474 3.841918 4.377007 4.923997 3.143357 2.337449 3.232570 3.256797 3.351014 3.115103 5.498375 6.146629 4.936957 1.377803 2.327924 2.304160 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.2433,-.3836,1.3566;1.052,2.2485,.6469;.8012,2.9387,.0244;1.4619,-1.5659,-1.0606;1.6426,-2.1872,-1.7731;1.8226,1.7739,.2578;.6562,-1.0639,-1.3157;-.7313,.4341,1.0506;-.0709,1.1942,.9292;.5713,-1.8007,1.5682;.9557,-1.9885,.6905;-.0513,-2.5132,1.7491;3.0172,.6565,-.3358;3.7662,.4259,.2217;2.6213,-.1842,-.6355;-1.5712,.1431,-.217;-2.3929,1.2139,-.4204;-.6376,.0167,-1.2996;-2.1932,-1.0649,.0117; 1.2873209 0.8359032 0.6874178 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= 258 RedAO= T EigKep= 2.10D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.070389036318 -707.070389036 1 7.049410787875e+02 -2.810364544902e+03 8.324317157342e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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= 19. Will process 20 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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. 5915 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=567798919. 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.48D-14 1.67D-09 XBig12= 2.72D+01 1.03D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.48D-14 1.67D-09 XBig12= 2.05D+00 1.78D-01. 57 vectors produced by pass 2 Test12= 1.48D-14 1.67D-09 XBig12= 3.68D-02 2.12D-02. 57 vectors produced by pass 3 Test12= 1.48D-14 1.67D-09 XBig12= 1.12D-04 1.02D-03. 57 vectors produced by pass 4 Test12= 1.48D-14 1.67D-09 XBig12= 1.69D-07 4.07D-05. 43 vectors produced by pass 5 Test12= 1.48D-14 1.67D-09 XBig12= 1.65D-10 1.05D-06. 3 vectors produced by pass 6 Test12= 1.48D-14 1.67D-09 XBig12= 1.56D-13 3.83D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 331 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 57.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 59.665 -0.899 60.423 -1.122 -0.351 51.563 67.617 -1.400 70.992 -0.998 -0.774 62.938 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2279.700S Fri Apr 21 22:32:20 2023 -24.65344 -24.63872 -24.63436 -19.17939 -19.17589 -19.16383 -19.15543 -19.15289 -6.86567 -1.20264 -1.16011 -1.15635 -1.08033 -1.06610 -1.05201 -1.04558 -1.03485 -0.60200 -0.59814 -0.58543 -0.57402 -0.57021 -0.56560 -0.52904 -0.50466 -0.49497 -0.46064 -0.45446 -0.43099 -0.42780 -0.41673 -0.41124 -0.40151 -0.38570 -0.38249 -0.37594 -0.37122 -0.36688 -0.35588 -0.35200 -0.34748 -0.02730 0.00785 0.01695 0.02834 0.05251 0.06339 0.07963 0.09199 0.10133 0.10977 0.11625 0.12484 0.13454 0.13941 0.15585 0.16102 0.16472 0.16925 0.18340 0.19590 0.19971 0.20811 0.21640 0.22529 0.23426 0.24233 0.24904 0.25103 0.26073 0.26745 0.27673 0.28123 0.28931 0.29656 0.30163 0.31035 0.32209 0.32661 0.34065 0.35082 0.35451 0.36906 0.38254 0.38536 0.39760 0.42136 0.42745 0.47581 0.47963 0.48253 0.48952 0.50516 0.51354 0.52006 0.53662 0.54926 0.55996 0.57385 0.59753 0.61031 0.62725 0.64693 0.66305 0.75122 0.88460 0.91059 0.93394 0.93832 0.97017 0.97985 0.99295 1.00819 1.00868 1.02235 1.02603 1.04773 1.06564 1.07387 1.08543 1.11412 1.15534 1.22619 1.24337 1.25133 1.25964 1.27447 1.28425 1.29842 1.31808 1.32212 1.34363 1.35298 1.36559 1.37826 1.38997 1.39565 1.40474 1.41282 1.41730 1.43971 1.44457 1.46392 1.48114 1.49957 1.52050 1.54663 1.56611 1.58206 1.59002 1.60985 1.65117 1.67669 1.69184 1.73750 1.75015 1.78053 1.83069 1.94738 1.97897 1.98957 1.99626 1.99701 2.01724 2.04363 2.09354 2.19225 2.21288 2.24934 2.26695 2.27813 2.30877 2.33737 2.38584 2.45650 2.48198 2.49846 2.56279 2.59647 2.62123 2.66804 2.69551 2.74079 2.79787 2.81912 3.04475 3.07583 3.09376 3.09534 3.11249 3.13717 3.14145 3.16824 3.22016 3.24946 3.27448 3.28174 3.29421 3.30786 3.40652 3.62542 3.66992 3.68001 3.70438 3.74225 3.78126 3.80232 3.80573 3.81144 3.82582 3.84167 3.85853 3.86432 3.87889 3.89200 3.90415 3.93069 3.97788 3.99615 4.08095 4.25947 4.27155 4.38975 4.63849 4.65723 4.95541 4.96997 4.98367 4.99565 5.07133 5.31815 5.34665 5.36371 5.42230 5.46015 5.59996 5.61799 5.64275 5.65050 5.71413 6.31061 6.32107 6.33468 6.38987 6.41398 6.44735 6.46379 6.60787 6.64963 14.54918 49.84207 49.85271 49.88323 49.88814 49.94174 66.83199 66.84458 66.85368 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.478984 -0.658390 0.272584 -0.627203 0.312588 0.408630 0.265820 -0.801022 0.522830 -0.617100 0.341766 0.279931 -0.641639 0.272069 0.366888 0.839004 -0.293673 -0.386049 -0.336020 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 4 8 10 13 16 17 18 19 O O O O O B F F F 0.022825 -0.048794 0.200793 0.004597 -0.002682 0.839004 -0.293673 -0.386049 -0.336020 -0.00000 2.20382578e+00 -1.08894502e+00 -1.35547780e-01 5.96651949e+01 -8.98935906e-01 6.04225836e+01 -1.12203911e+00 -3.51212898e-01 5.15627057e+01 -1.9668 0.0008 0.0008 0.0014 3.3808 5.7583 31.8733 42.6266 50.6968 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.8678 42.6191 50.6949 62.2604 77.0681 99.1635 188.1629 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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) 0 1-A -707.070389 2.047E-9 1.691E-5 0.1398079 0.1553288 -706.9150603 -706.9141161 -706.973531 5.8091334,-5.0337536,-0.7753798,-0.7295207,-2.3343151,-2.1485469 C01 [X(B1F3H10O5)] -0.8513998 1.12824 2.0157419 0.8259181 -0.3519287 -0.2234589 -0.3254801 0.4407424 0.0858705 -0.2299691 0.0952652 0.3849138 -0.9143056 -0.1508957 -0.0289664 -0.1495109 -0.5326058 -0.1538776 -0.0253245 -0.1903082 -0.8599434 0.3367844 0.0417571 -0.010712 0.0627391 0.2715595 0.0170857 -0.0483159 0.0325895 0.2648456 -0.7682382 0.0220527 -0.0145428 0.0573317 -0.6131646 -0.0919887 -0.0148731 -0.047454 -0.8424608 0.3133846 -0.0093287 0.005868 -0.0495847 0.2328218 0.0403561 0.0052707 0.0009227 0.316181 0.451638 -0.0249466 -0.2903882 -0.0170481 0.3000935 0.1396474 -0.2709051 0.1278922 0.6934606 0.4188694 -0.1309469 -0.2172335 -0.1323114 0.3477928 0.2069349 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-0.5999343 0.057244 0.1357373 0.0450269 -1.1793385 -0.9323087 -0.0963134 -0.2480442 -0.0608311 -0.5167629 -0.0801993 -0.1840623 -0.0777546 -0.5842345 60.2535709|-0.6229983|53.0342473|-0.6871813|3.3817053|58.362666 0.000001914 0.000007920 -0.000005022 0.000016222 -0.000006025 0.000001794 -0.000000816 0.000005498 0.000008155 0.000009551 -0.000017447 0.000000398 0.000002460 0.000003328 -0.000006095 0.000000835 0.000001203 0.000004197 -0.000030115 0.000029027 0.000027001 -0.000003562 -0.000044484 0.000010441 -0.000031921 -0.000002231 -0.000017322 -0.000002825 -0.000003558 0.000010962 -0.000002541 0.000005104 -0.000012278 0.000008269 -0.000000440 0.000001629 -0.000020003 -0.000005152 0.000005720 0.000012669 -0.000004338 -0.000012427 0.000017351 0.000004471 0.000000799 0.000022300 0.000053272 -0.000048574 -0.000026222 0.000006193 0.000014227 0.000017829 -0.000027401 0.000009709 0.000008604 -0.000004939 0.000006686 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.4752,1.0294,-.8924;2.3004,1.0828,.292;2.9837,.4076,.3534;-1.3859,-.0183,1.9748;-1.9586,-.4974,2.5822;1.9221,1.1946,1.1946;-.9602,-.6876,1.3944;.2989,.4844,-1.2151;1.1267,.7272,-.6817;-1.8081,1.6909,-.1837;-1.9229,1.1749,.6373;-2.587,1.5172,-.7235;.9558,1.3857,2.6293;.7828,2.2692,2.9676;.0906,.9392,2.5552;-.0295,-1.0282,-1.183;.9582,-1.6779,-1.8653;-.0192,-1.4143,.1992;-1.3025,-1.1489,-1.696; Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.4752,1.0294,-.8924;2.3004,1.0828,.292;2.9837,.4076,.3534;-1.3859,-.0183,1.9748;-1.9586,-.4974,2.5822;1.9221,1.1946,1.1946;-.9602,-.6876,1.3944;.2989,.4844,-1.2151;1.1267,.7272,-.6817;-1.8081,1.6909,-.1837;-1.9229,1.1749,.6373;-2.587,1.5172,-.7235;.9558,1.3857,2.6293;.7828,2.2692,2.9676;.0906,.9392,2.5552;-.0295,-1.0282,-1.183;.9582,-1.6779,-1.8653;-.0192,-1.4143,.1992;-1.3025,-1.1489,-1.696; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF1 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 5H2O-BF3/ CONF14 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 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 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 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 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 267 A 258 A 258 404 267 41 41 565.9399398923 19 19 19 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) -0.0185785479 0.000000 3.018214 0.000000 3.728679 0.962675 0.000000 3.185628 4.199188 4.680240 0.000000 4.074876 5.087293 5.496639 0.962478 0.000000 3.182773 0.985044 1.566620 3.608696 4.455045 0.000000 2.900509 3.870520 4.223472 0.982957 1.563287 3.448187 0.000000 1.000155 2.575892 3.110348 3.642384 4.525446 2.990921 3.125453 0.000000 1.643698 1.565959 2.149960 3.731809 4.655297 2.090900 3.266055 1.014186 0.000000 1.648185 4.180409 4.989731 2.785458 3.530100 4.007555 2.977713 2.637946 3.128861 0.000000 2.111184 4.238363 4.974400 1.871111 2.565285 3.885198 2.229170 2.973976 3.352654 0.976446 0.000000 2.174001 5.010631 5.781376 3.328840 3.921902 4.910698 3.463154 3.104337 3.797026 0.963389 1.552386 0.000000 3.818002 2.713368 3.201409 2.807684 3.470091 1.740230 3.081300 4.002839 3.380181 3.955426 3.507028 4.879512 0.000000 4.244947 3.296862 3.891542 3.304759 3.913737 2.365620 3.775658 4.573210 3.976648 4.120459 3.734758 5.054200 0.961766 0.000000 3.494884 3.166282 3.674314 1.853067 2.502746 2.295732 2.257913 3.803269 3.405270 3.416403 2.790714 4.272389 0.976376 1.554990 0.000000 2.125272 3.472831 3.674460 3.582156 4.263800 3.795090 2.761378 1.548238 2.160914 3.399333 3.428169 3.637493 4.618570 5.362862 4.226005 0.000000 3.214052 3.751935 3.657131 4.795394 5.448067 4.306206 3.909783 2.352222 2.685807 4.672083 4.764664 4.907206 5.439359 6.242363 5.209829 1.364942 0.000000 2.715015 3.409554 3.515830 2.640028 3.206333 3.400900 1.685822 2.388883 2.583679 3.604031 3.243484 4.004859 3.833544 4.677147 3.331946 1.435157 2.299347 0.000000 2.464747 4.681208 4.999474 3.841918 4.377007 4.923997 3.143357 2.337449 3.232570 3.256797 3.351014 3.115103 5.498375 6.146629 4.936957 1.377803 2.327924 2.304160 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.2433,-.3836,1.3566;1.052,2.2485,.6469;.8012,2.9387,.0244;1.4619,-1.5659,-1.0606;1.6426,-2.1872,-1.7731;1.8226,1.7739,.2578;.6562,-1.0639,-1.3157;-.7313,.4341,1.0506;-.0709,1.1942,.9292;.5713,-1.8007,1.5682;.9557,-1.9885,.6905;-.0513,-2.5132,1.7491;3.0172,.6565,-.3358;3.7662,.4259,.2217;2.6213,-.1842,-.6355;-1.5712,.1431,-.217;-2.3929,1.2139,-.4204;-.6376,.0167,-1.2996;-2.1932,-1.0649,.0117; 1.2873209 0.8359032 0.6874178 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= 258 RedAO= T EigKep= 2.10D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.070389036305 -707.070389036 1 7.049410884282e+02 -2.810364548400e+03 8.324317095910e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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. PT34.100S Fri Apr 21 22:32:24 2023 -24.65344 -24.63873 -24.63436 -19.17939 -19.17589 -19.16383 -19.15543 -19.15289 -6.86567 -1.20264 -1.16011 -1.15635 -1.08033 -1.06610 -1.05201 -1.04558 -1.03485 -0.60200 -0.59814 -0.58543 -0.57402 -0.57021 -0.56560 -0.52904 -0.50466 -0.49497 -0.46064 -0.45446 -0.43099 -0.42780 -0.41673 -0.41124 -0.40151 -0.38570 -0.38250 -0.37594 -0.37122 -0.36688 -0.35588 -0.35200 -0.34748 -0.02730 0.00785 0.01695 0.02834 0.05251 0.06339 0.07963 0.09199 0.10133 0.10977 0.11625 0.12484 0.13454 0.13941 0.15585 0.16102 0.16472 0.16925 0.18340 0.19590 0.19971 0.20811 0.21640 0.22529 0.23426 0.24233 0.24904 0.25103 0.26073 0.26745 0.27673 0.28123 0.28931 0.29656 0.30163 0.31035 0.32209 0.32661 0.34065 0.35082 0.35451 0.36906 0.38254 0.38536 0.39760 0.42136 0.42745 0.47581 0.47963 0.48253 0.48952 0.50516 0.51354 0.52006 0.53662 0.54926 0.55996 0.57385 0.59753 0.61031 0.62725 0.64693 0.66305 0.75122 0.88460 0.91059 0.93394 0.93832 0.97017 0.97985 0.99295 1.00819 1.00868 1.02235 1.02603 1.04773 1.06564 1.07387 1.08543 1.11412 1.15534 1.22619 1.24337 1.25133 1.25964 1.27447 1.28425 1.29842 1.31808 1.32212 1.34363 1.35298 1.36559 1.37826 1.38997 1.39565 1.40474 1.41282 1.41730 1.43971 1.44457 1.46392 1.48114 1.49957 1.52050 1.54663 1.56611 1.58206 1.59002 1.60985 1.65117 1.67669 1.69184 1.73750 1.75015 1.78053 1.83069 1.94738 1.97897 1.98957 1.99626 1.99701 2.01724 2.04363 2.09354 2.19225 2.21288 2.24934 2.26695 2.27813 2.30877 2.33737 2.38584 2.45650 2.48198 2.49846 2.56279 2.59647 2.62123 2.66804 2.69551 2.74079 2.79787 2.81912 3.04475 3.07583 3.09376 3.09534 3.11249 3.13717 3.14145 3.16824 3.22016 3.24946 3.27448 3.28174 3.29421 3.30786 3.40652 3.62542 3.66992 3.68001 3.70438 3.74225 3.78126 3.80232 3.80573 3.81144 3.82582 3.84167 3.85853 3.86432 3.87889 3.89200 3.90415 3.93069 3.97788 3.99615 4.08095 4.25947 4.27155 4.38975 4.63849 4.65723 4.95541 4.96997 4.98367 4.99565 5.07133 5.31815 5.34665 5.36371 5.42230 5.46015 5.59996 5.61799 5.64275 5.65050 5.71413 6.31061 6.32107 6.33468 6.38987 6.41398 6.44735 6.46379 6.60787 6.64963 14.54918 49.84207 49.85271 49.88323 49.88814 49.94174 66.83199 66.84458 66.85368 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.478984 -0.658390 0.272584 -0.627203 0.312588 0.408630 0.265820 -0.801021 0.522830 -0.617101 0.341766 0.279931 -0.641639 0.272069 0.366888 0.839005 -0.293673 -0.386049 -0.336020 -0.00000 5.6016 -2.7678 -0.3445 6.2576 -57.9156 -43.5485 -54.3825 -1.8719 -3.5780 0.9002 -5.9667 8.4003 -2.4336 -1.8719 -3.5780 0.9002 54.3590 -12.3575 -13.4132 8.8421 -11.1608 7.1854 -2.3307 -17.8624 -10.9235 9.8340 -909.5595 -462.8643 -313.8439 -15.2594 43.3107 -7.1359 -29.1147 -22.9102 14.1296 -288.8374 -225.1343 -130.0195 26.2073 -37.5282 -9.4325 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-252 LAMSABHI 21-Apr-2023 0 Wavefunction 5H2O-BF3/ CONF14 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.070389 RMSD=2.934e-09 Dipole=-0.8513998,1.1282403,2.0157415 Quadrupole=5.8091337,-5.0337563,-0.7753775,-0.729521,-2.3343175,-2.1485463 PG=C01 [X(B1F3H10O5)] 0 -0.475206696 1.0293720063 -0.8924451099 0 2.300366507 1.0828365537 0.2920181838 0 2.98374463 0.4075795628 0.3533783301 0 -1.3859488524 -0.0182647075 1.9748236633 0 -1.958556758 -0.4973772082 2.5822242324 0 1.9220574604 1.1946131907 1.1946252229 0 -0.9601763819 -0.6876215758 1.3944067796 0 0.2989166161 0.4844395526 -1.2150788492 0 1.12668107 0.7272046396 -0.6817458303 0 -1.8081339619 1.6908597713 -0.1837471909 0 -1.9229061412 1.1749346047 0.6372854599 0 -2.5870132597 1.5172293453 -0.7234862473 0 0.9557798409 1.3856951102 2.6292666426 0 0.7827632921 2.2692071051 2.9675935938 0 0.0906276962 0.9392317514 2.5551515696 0 -0.0295018007 -1.0282244782 -1.1830032962 0 0.9581687081 -1.6778572044 -1.8653158077 0 -0.0192393104 -1.4143366585 0.1992003405 0 -1.302528809 -1.1488811396 -1.6960184488 Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.4752,1.0294,-.8924;2.3004,1.0828,.292;2.9837,.4076,.3534;-1.3859,-.0183,1.9748;-1.9586,-.4974,2.5822;1.9221,1.1946,1.1946;-.9602,-.6876,1.3944;.2989,.4844,-1.2151;1.1267,.7272,-.6817;-1.8081,1.6909,-.1837;-1.9229,1.1749,.6373;-2.587,1.5172,-.7235;.9558,1.3857,2.6293;.7828,2.2692,2.9676;.0906,.9392,2.5552;-.0295,-1.0282,-1.183;.9582,-1.6779,-1.8653;-.0192,-1.4143,.1992;-1.3025,-1.1489,-1.696; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF1 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 5H2O-BF3/ CONF14 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 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 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 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 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 267 A 258 A 258 404 267 41 41 565.9399398923 19 19 19 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) -0.0185785479 0.000000 3.018214 0.000000 3.728679 0.962675 0.000000 3.185628 4.199188 4.680240 0.000000 4.074876 5.087293 5.496639 0.962478 0.000000 3.182773 0.985044 1.566620 3.608696 4.455045 0.000000 2.900509 3.870520 4.223472 0.982957 1.563287 3.448187 0.000000 1.000155 2.575892 3.110348 3.642384 4.525446 2.990921 3.125453 0.000000 1.643698 1.565959 2.149960 3.731809 4.655297 2.090900 3.266055 1.014186 0.000000 1.648185 4.180409 4.989731 2.785458 3.530100 4.007555 2.977713 2.637946 3.128861 0.000000 2.111184 4.238363 4.974400 1.871111 2.565285 3.885198 2.229170 2.973976 3.352654 0.976446 0.000000 2.174001 5.010631 5.781376 3.328840 3.921902 4.910698 3.463154 3.104337 3.797026 0.963389 1.552386 0.000000 3.818002 2.713368 3.201409 2.807684 3.470091 1.740230 3.081300 4.002839 3.380181 3.955426 3.507028 4.879512 0.000000 4.244947 3.296862 3.891542 3.304759 3.913737 2.365620 3.775658 4.573210 3.976648 4.120459 3.734758 5.054200 0.961766 0.000000 3.494884 3.166282 3.674314 1.853067 2.502746 2.295732 2.257913 3.803269 3.405270 3.416403 2.790714 4.272389 0.976376 1.554990 0.000000 2.125272 3.472831 3.674460 3.582156 4.263800 3.795090 2.761378 1.548238 2.160914 3.399333 3.428169 3.637493 4.618570 5.362862 4.226005 0.000000 3.214052 3.751935 3.657131 4.795394 5.448067 4.306206 3.909783 2.352222 2.685807 4.672083 4.764664 4.907206 5.439359 6.242363 5.209829 1.364942 0.000000 2.715015 3.409554 3.515830 2.640028 3.206333 3.400900 1.685822 2.388883 2.583679 3.604031 3.243484 4.004859 3.833544 4.677147 3.331946 1.435157 2.299347 0.000000 2.464747 4.681208 4.999474 3.841918 4.377007 4.923997 3.143357 2.337449 3.232570 3.256797 3.351014 3.115103 5.498375 6.146629 4.936957 1.377803 2.327924 2.304160 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.2433,-.3836,1.3566;1.052,2.2485,.6469;.8012,2.9387,.0244;1.4619,-1.5659,-1.0606;1.6426,-2.1872,-1.7731;1.8226,1.7739,.2578;.6562,-1.0639,-1.3157;-.7313,.4341,1.0506;-.0709,1.1942,.9292;.5713,-1.8007,1.5682;.9557,-1.9885,.6905;-.0513,-2.5132,1.7491;3.0172,.6565,-.3358;3.7662,.4259,.2217;2.6213,-.1842,-.6355;-1.5712,.1431,-.217;-2.3929,1.2139,-.4204;-.6376,.0167,-1.2996;-2.1932,-1.0649,.0117; 1.2873209 0.8359032 0.6874178 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= 258 RedAO= T EigKep= 2.10D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.070389036305 -707.070389036 1 7.049410884282e+02 -2.810364548400e+03 8.324317095910e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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 7.8357 158.23 0.0314 0.000 40 42 0.43796 40 45 0.10715 41 42 0.51456 41 43 0.12143 -706.782433821 2 Singlet-A 7.9570 155.82 0.0321 0.000 40 42 0.50965 40 43 0.11508 41 42 -0.43550 41 43 -0.14350 3 Singlet-A 7.9891 155.19 0.0472 0.000 39 42 0.67738 39 43 -0.10105 4 Singlet-A 8.2806 149.73 0.0580 0.000 36 42 0.25049 37 42 0.57871 38 42 -0.24853 5 Singlet-A 8.5258 145.42 0.0035 0.000 36 42 0.12576 37 42 0.21191 38 42 0.65022 6 Singlet-A 8.6252 143.75 0.0495 0.000 36 42 0.47542 37 42 -0.22157 39 43 -0.10809 41 42 -0.11805 41 43 0.38240 7 Singlet-A 8.7163 142.24 0.0050 0.000 36 42 -0.38913 37 42 0.18069 41 42 -0.15671 41 43 0.47975 41 44 -0.10391 8 Singlet-A 8.8623 139.90 0.0203 0.000 40 42 -0.17243 40 43 0.54809 40 45 0.24430 41 43 0.16101 41 45 0.20715 9 Singlet-A 8.9491 138.54 0.0033 0.000 34 42 0.28983 35 42 0.61587 40 43 -0.11030 10 Singlet-A 8.9943 137.85 0.0020 0.000 34 42 0.53244 35 42 -0.25612 39 43 0.25793 39 44 0.21581 11 Singlet-A 9.0300 137.30 0.0076 0.000 34 42 -0.31509 35 42 0.14786 36 42 0.14327 39 42 0.11510 39 43 0.41853 39 44 0.35915 12 Singlet-A 9.1689 135.22 0.0049 0.000 40 43 -0.32671 40 44 0.25492 40 45 0.31115 41 44 0.33846 41 45 0.27216 13 Singlet-A 9.2570 133.94 0.0176 0.000 39 43 -0.29089 39 44 0.27322 40 44 -0.27032 40 45 -0.15660 41 43 0.11792 41 44 0.42411 14 Singlet-A 9.2703 133.74 0.0044 0.000 39 43 -0.34401 39 44 0.39621 40 44 0.12798 40 45 0.23795 41 43 -0.14636 41 44 -0.31082 15 Singlet-A 9.3905 132.03 0.0240 0.000 32 42 0.15152 33 42 -0.32868 37 43 0.18121 37 44 -0.12456 39 44 -0.13431 40 43 -0.14576 40 44 -0.28237 40 45 0.11916 41 44 -0.20493 41 45 0.33366 16 Singlet-A 9.4214 131.60 0.0270 0.000 32 42 0.14961 33 42 -0.37669 37 43 0.19398 37 44 -0.13571 40 44 0.39294 41 44 0.13158 41 45 -0.21064 17 Singlet-A 9.4548 131.13 0.0098 0.000 32 42 -0.13446 33 42 -0.28694 37 43 -0.26391 37 44 0.17764 37 45 -0.10691 38 43 0.48782 18 Singlet-A 9.4953 130.57 0.0036 0.000 40 44 -0.28809 40 45 0.42291 41 43 -0.10937 41 44 0.12675 41 45 -0.41783 19 Singlet-A 9.5246 130.17 0.0120 0.000 33 42 0.29165 37 43 0.30350 37 44 -0.21250 38 43 0.45868 20 Singlet-A 9.6034 129.10 0.0178 0.000 31 42 -0.12083 32 42 0.37169 36 43 -0.22016 36 44 0.10252 37 43 0.20348 37 44 0.22129 38 44 -0.36108 PT2256.500S Fri Apr 21 22:37:08 2023 -24.65344 -24.63873 -24.63436 -19.17939 -19.17589 -19.16383 -19.15543 -19.15289 -6.86567 -1.20264 -1.16011 -1.15635 -1.08033 -1.06610 -1.05201 -1.04558 -1.03485 -0.60200 -0.59814 -0.58543 -0.57402 -0.57021 -0.56560 -0.52904 -0.50466 -0.49497 -0.46064 -0.45446 -0.43099 -0.42780 -0.41673 -0.41124 -0.40151 -0.38570 -0.38250 -0.37594 -0.37122 -0.36688 -0.35588 -0.35200 -0.34748 -0.02730 0.00785 0.01695 0.02834 0.05251 0.06339 0.07963 0.09199 0.10133 0.10977 0.11625 0.12484 0.13454 0.13941 0.15585 0.16102 0.16472 0.16925 0.18340 0.19590 0.19971 0.20811 0.21640 0.22529 0.23426 0.24233 0.24904 0.25103 0.26073 0.26745 0.27673 0.28123 0.28931 0.29656 0.30163 0.31035 0.32209 0.32661 0.34065 0.35082 0.35451 0.36906 0.38254 0.38536 0.39760 0.42136 0.42745 0.47581 0.47963 0.48253 0.48952 0.50516 0.51354 0.52006 0.53662 0.54926 0.55996 0.57385 0.59753 0.61031 0.62725 0.64693 0.66305 0.75122 0.88460 0.91059 0.93394 0.93832 0.97017 0.97985 0.99295 1.00819 1.00868 1.02235 1.02603 1.04773 1.06564 1.07387 1.08543 1.11412 1.15534 1.22619 1.24337 1.25133 1.25964 1.27447 1.28425 1.29842 1.31808 1.32212 1.34363 1.35298 1.36559 1.37826 1.38997 1.39565 1.40474 1.41282 1.41730 1.43971 1.44457 1.46392 1.48114 1.49957 1.52050 1.54663 1.56611 1.58206 1.59002 1.60985 1.65117 1.67669 1.69184 1.73750 1.75015 1.78053 1.83069 1.94738 1.97897 1.98957 1.99626 1.99701 2.01724 2.04363 2.09354 2.19225 2.21288 2.24934 2.26695 2.27813 2.30877 2.33737 2.38584 2.45650 2.48198 2.49846 2.56279 2.59647 2.62123 2.66804 2.69551 2.74079 2.79787 2.81912 3.04475 3.07583 3.09376 3.09534 3.11249 3.13717 3.14145 3.16824 3.22016 3.24946 3.27448 3.28174 3.29421 3.30786 3.40652 3.62542 3.66992 3.68001 3.70438 3.74225 3.78126 3.80232 3.80573 3.81144 3.82582 3.84167 3.85853 3.86432 3.87889 3.89200 3.90415 3.93069 3.97788 3.99615 4.08095 4.25947 4.27155 4.38975 4.63849 4.65723 4.95541 4.96997 4.98367 4.99565 5.07133 5.31815 5.34665 5.36371 5.42230 5.46015 5.59996 5.61799 5.64275 5.65050 5.71413 6.31061 6.32107 6.33468 6.38987 6.41398 6.44735 6.46379 6.60787 6.64963 14.54918 49.84207 49.85271 49.88323 49.88814 49.94174 66.83199 66.84458 66.85368 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.478984 -0.658390 0.272584 -0.627203 0.312588 0.408630 0.265820 -0.801021 0.522830 -0.617101 0.341766 0.279931 -0.641639 0.272069 0.366888 0.839005 -0.293673 -0.386049 -0.336020 -0.00000 5.6016 -2.7678 -0.3445 6.2576 -57.9156 -43.5485 -54.3825 -1.8719 -3.5780 0.9002 -5.9667 8.4003 -2.4336 -1.8719 -3.5780 0.9002 54.3590 -12.3575 -13.4132 8.8421 -11.1608 7.1854 -2.3307 -17.8624 -10.9235 9.8340 -909.5595 -462.8643 -313.8439 -15.2594 43.3107 -7.1359 -29.1147 -22.9102 14.1296 -288.8374 -225.1343 -130.0195 26.2073 -37.5282 -9.4325 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-252 LAMSABHI 21-Apr-2023 0 Electronic spectrum 5H2O-BF3/CONF14 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.070389 RMSD=2.934e-09 PG=C01 [X(B1F3H10O5)] 0 -0.475206696 1.0293720063 -0.8924451099 0 2.300366507 1.0828365537 0.2920181838 0 2.98374463 0.4075795628 0.3533783301 0 -1.3859488524 -0.0182647075 1.9748236633 0 -1.958556758 -0.4973772082 2.5822242324 0 1.9220574604 1.1946131907 1.1946252229 0 -0.9601763819 -0.6876215758 1.3944067796 0 0.2989166161 0.4844395526 -1.2150788492 0 1.12668107 0.7272046396 -0.6817458303 0 -1.8081339619 1.6908597713 -0.1837471909 0 -1.9229061412 1.1749346047 0.6372854599 0 -2.5870132597 1.5172293453 -0.7234862473 0 0.9557798409 1.3856951102 2.6292666426 0 0.7827632921 2.2692071051 2.9675935938 0 0.0906276962 0.9392317514 2.5551515696 0 -0.0295018007 -1.0282244782 -1.1830032962 0 0.9581687081 -1.6778572044 -1.8653158077 0 -0.0192393104 -1.4143366585 0.1992003405 0 -1.302528809 -1.1488811396 -1.6960184488 Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.4752,1.0294,-.8924;2.3004,1.0828,.292;2.9837,.4076,.3534;-1.3859,-.0183,1.9748;-1.9586,-.4974,2.5822;1.9221,1.1946,1.1946;-.9602,-.6876,1.3944;.2989,.4844,-1.2151;1.1267,.7272,-.6817;-1.8081,1.6909,-.1837;-1.9229,1.1749,.6373;-2.587,1.5172,-.7235;.9558,1.3857,2.6293;.7828,2.2692,2.9676;.0906,.9392,2.5552;-.0295,-1.0282,-1.183;.9582,-1.6779,-1.8653;-.0192,-1.4143,.1992;-1.3025,-1.1489,-1.696; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF1 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 5H2O-BF3/ CONF14 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 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 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 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 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 495 A 441 A 441 632 495 41 41 565.9399398923 19 19 19 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) -0.0185785479 0.000000 3.018214 0.000000 3.728679 0.962675 0.000000 3.185628 4.199188 4.680240 0.000000 4.074876 5.087293 5.496639 0.962478 0.000000 3.182773 0.985044 1.566620 3.608696 4.455045 0.000000 2.900509 3.870520 4.223472 0.982957 1.563287 3.448187 0.000000 1.000155 2.575892 3.110348 3.642384 4.525446 2.990921 3.125453 0.000000 1.643698 1.565959 2.149960 3.731809 4.655297 2.090900 3.266055 1.014186 0.000000 1.648185 4.180409 4.989731 2.785458 3.530100 4.007555 2.977713 2.637946 3.128861 0.000000 2.111184 4.238363 4.974400 1.871111 2.565285 3.885198 2.229170 2.973976 3.352654 0.976446 0.000000 2.174001 5.010631 5.781376 3.328840 3.921902 4.910698 3.463154 3.104337 3.797026 0.963389 1.552386 0.000000 3.818002 2.713368 3.201409 2.807684 3.470091 1.740230 3.081300 4.002839 3.380181 3.955426 3.507028 4.879512 0.000000 4.244947 3.296862 3.891542 3.304759 3.913737 2.365620 3.775658 4.573210 3.976648 4.120459 3.734758 5.054200 0.961766 0.000000 3.494884 3.166282 3.674314 1.853067 2.502746 2.295732 2.257913 3.803269 3.405270 3.416403 2.790714 4.272389 0.976376 1.554990 0.000000 2.125272 3.472831 3.674460 3.582156 4.263800 3.795090 2.761378 1.548238 2.160914 3.399333 3.428169 3.637493 4.618570 5.362862 4.226005 0.000000 3.214052 3.751935 3.657131 4.795394 5.448067 4.306206 3.909783 2.352222 2.685807 4.672083 4.764664 4.907206 5.439359 6.242363 5.209829 1.364942 0.000000 2.715015 3.409554 3.515830 2.640028 3.206333 3.400900 1.685822 2.388883 2.583679 3.604031 3.243484 4.004859 3.833544 4.677147 3.331946 1.435157 2.299347 0.000000 2.464747 4.681208 4.999474 3.841918 4.377007 4.923997 3.143357 2.337449 3.232570 3.256797 3.351014 3.115103 5.498375 6.146629 4.936957 1.377803 2.327924 2.304160 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.2433,-.3836,1.3566;1.052,2.2485,.6469;.8012,2.9387,.0244;1.4619,-1.5659,-1.0606;1.6426,-2.1872,-1.7731;1.8226,1.7739,.2578;.6562,-1.0639,-1.3157;-.7313,.4341,1.0506;-.0709,1.1942,.9292;.5713,-1.8007,1.5682;.9557,-1.9885,.6905;-.0513,-2.5132,1.7491;3.0172,.6565,-.3358;3.7662,.4259,.2217;2.6213,-.1842,-.6355;-1.5712,.1431,-.217;-2.3929,1.2139,-.4204;-.6376,.0167,-1.2996;-2.1932,-1.0649,.0117; 1.2873209 0.8359032 0.6874178 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= 441 RedAO= T EigKep= 5.14D-05 NBF= 441 NBsUse= 441 1.00D-06 EigRej= -1.00D+00 NBFU= 441 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= 495 495 495 495 495 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.074491449021 -707.091962068443 -0.017470619422 -707.109570338834 -0.017608270391 -707.109795575859 -0.000225237025 -707.109811434065 -0.000015858207 -707.109812447158 -0.000001013093 -707.109812528967 -0.000000081809 -707.109812539689 -0.000000010722 -707.109812539753 -0.000000000064 -707.109812539831 -0.000000000078 -707.109812540 10 7.048289815737e+02 -2.810536461266e+03 8.326763058081e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415078856 LenY= 1414833336 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. PT1004.300S Fri Apr 21 22:39:15 2023 -24.65047 -24.63568 -24.63236 -19.17618 -19.17311 -19.16233 -19.15466 -19.15240 -6.85428 -1.19778 -1.15592 -1.15225 -1.07684 -1.06257 -1.04964 -1.04297 -1.03288 -0.59830 -0.59433 -0.58149 -0.57102 -0.56815 -0.56358 -0.52502 -0.50084 -0.49135 -0.45895 -0.45336 -0.42973 -0.42649 -0.41466 -0.40989 -0.40021 -0.38447 -0.38095 -0.37447 -0.36942 -0.36554 -0.35499 -0.35179 -0.34751 -0.02684 0.00729 0.01621 0.02781 0.05185 0.06231 0.07824 0.09042 0.09980 0.10898 0.11471 0.12307 0.13300 0.13655 0.15369 0.15862 0.16332 0.16651 0.17865 0.19487 0.19575 0.20468 0.21023 0.21516 0.23034 0.23286 0.24079 0.24757 0.25011 0.25518 0.26553 0.27004 0.28325 0.29064 0.29147 0.29849 0.30917 0.31208 0.32526 0.33430 0.35043 0.36069 0.37157 0.38121 0.38967 0.40013 0.40957 0.43489 0.44220 0.44644 0.45973 0.47011 0.47415 0.48816 0.49313 0.50010 0.50451 0.51907 0.53151 0.54601 0.56348 0.57269 0.59065 0.59740 0.59841 0.60942 0.62299 0.64309 0.64507 0.66312 0.67692 0.69644 0.71409 0.73491 0.74139 0.75953 0.77842 0.78736 0.81547 0.82223 0.83923 0.84607 0.85923 0.86727 0.87495 0.88288 0.89263 0.90706 0.92204 0.94021 0.96287 0.97158 0.97843 0.99513 1.00444 1.01418 1.02035 1.03293 1.04121 1.05646 1.07249 1.08142 1.09672 1.10346 1.11691 1.13056 1.13583 1.15198 1.17111 1.18582 1.19573 1.20919 1.21427 1.21950 1.23571 1.24069 1.26009 1.27203 1.27514 1.29372 1.31068 1.32996 1.33396 1.33642 1.34446 1.34746 1.36144 1.36764 1.38012 1.38835 1.40234 1.41294 1.42777 1.44399 1.45164 1.47237 1.49306 1.49702 1.50325 1.51908 1.52464 1.53045 1.55078 1.57271 1.58536 1.59498 1.61242 1.61864 1.63483 1.65843 1.67393 1.68235 1.71317 1.73084 1.74074 1.74575 1.77434 1.80797 1.82662 1.84459 1.89497 1.92885 1.97318 2.00839 2.04438 2.06585 2.08668 2.11532 2.13869 2.16130 2.20561 2.23824 2.26713 2.28307 2.37243 2.45957 2.50185 2.55017 2.59404 2.65370 2.66758 2.68628 2.70732 2.73680 2.75025 2.77874 2.79930 2.81483 2.83424 2.84428 2.93318 2.99416 3.03151 3.06958 3.12164 3.12870 3.16270 3.18030 3.19324 3.23415 3.28645 3.29318 3.31702 3.32717 3.33128 3.36220 3.38119 3.39821 3.40781 3.42545 3.43210 3.43536 3.46675 3.47364 3.49216 3.50075 3.53015 3.58938 3.63004 3.65612 3.72034 3.73380 3.75814 3.78167 3.79757 3.97715 3.99169 4.01569 4.03145 4.03740 4.09171 4.13046 4.15561 4.16840 4.20027 4.23897 4.28185 4.32010 4.33133 4.35973 4.38597 4.59591 4.60162 4.61114 4.61922 4.63433 4.65630 4.66016 4.68724 4.70608 4.71235 4.71865 4.73836 4.75710 4.76150 4.78446 4.80216 4.80304 4.81920 4.83768 4.88335 4.93524 4.95261 4.95633 4.97377 4.98676 5.02684 5.03579 5.06025 5.08487 5.09226 5.11759 5.14032 5.15740 5.15930 5.17738 5.19801 5.20564 5.23882 5.24295 5.26935 5.27123 5.30916 5.32502 5.34035 5.35508 5.37581 5.38698 5.40719 5.44737 5.46979 5.47558 5.51110 5.52504 5.55078 5.56055 5.57565 5.58740 5.60307 5.62941 5.64833 5.67206 5.72230 5.72915 5.74787 5.75687 5.80259 5.81785 5.84690 5.89149 6.08848 6.38013 6.42738 6.48958 6.50004 6.52821 6.58082 6.65532 6.65597 6.66224 6.66515 6.67800 6.72829 6.74231 6.75778 6.80313 6.86110 6.87993 6.90635 6.93502 6.94462 6.95056 6.96617 6.97301 6.98035 6.99094 7.00219 7.04773 7.05428 7.08607 7.14999 7.19499 7.25839 7.31916 7.36478 7.45420 7.48253 7.50158 7.63555 7.98475 8.02168 14.32246 14.35371 14.37212 14.38004 14.38535 14.38860 14.39526 14.40229 14.41890 14.43245 14.44831 14.44992 14.46752 14.48772 14.56869 14.64070 14.64721 14.66537 14.66973 14.79167 14.96464 15.02166 15.02763 15.03790 15.04580 16.03235 19.33147 19.35494 19.35890 19.37563 19.37654 19.39192 19.40469 19.41013 19.45690 19.45866 19.47921 19.58096 19.59495 19.60879 19.65142 49.96747 49.98004 49.99781 50.01208 50.07457 67.00714 67.06789 67.09996 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.503440 -0.683840 0.234615 -0.633343 0.273819 0.452079 0.341957 -0.964911 0.583849 -0.601131 0.341292 0.240181 -0.630028 0.234160 0.384539 1.073750 -0.394447 -0.425453 -0.330529 -0.00000 5.5596 -2.5692 -0.2298 6.1288 -57.4252 -43.4806 -53.7432 -1.7241 -3.4248 0.8836 -5.8756 8.0691 -2.1935 -1.7241 -3.4248 0.8836 53.2222 -11.2049 -12.4527 8.9739 -10.5367 6.9264 -2.0820 -17.2289 -10.3527 9.5458 -907.0271 -465.1176 -311.0747 -12.9086 42.3607 -6.6430 -27.0330 -21.3535 13.2506 -286.8053 -223.3840 -128.8692 25.1792 -36.7769 -9.1092 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-252 LAMSABHI 21-Apr-2023 0 Single Point 5H2O-BF3/ CONF14 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.1098125 RMSD=2.921e-09 Dipole=-0.7771077,1.1547864,1.9689522 Quadrupole=5.5891949,-4.787041,-0.8021539,-0.6679042,-2.2128334,-2.163834 PG=C01 [X(B1F3H10O5)] 0 -0.475206696 1.0293720063 -0.8924451099 0 2.300366507 1.0828365537 0.2920181838 0 2.98374463 0.4075795628 0.3533783301 0 -1.3859488524 -0.0182647075 1.9748236633 0 -1.958556758 -0.4973772082 2.5822242324 0 1.9220574604 1.1946131907 1.1946252229 0 -0.9601763819 -0.6876215758 1.3944067796 0 0.2989166161 0.4844395526 -1.2150788492 0 1.12668107 0.7272046396 -0.6817458303 0 -1.8081339619 1.6908597713 -0.1837471909 0 -1.9229061412 1.1749346047 0.6372854599 0 -2.5870132597 1.5172293453 -0.7234862473 0 0.9557798409 1.3856951102 2.6292666426 0 0.7827632921 2.2692071051 2.9675935938 0 0.0906276962 0.9392317514 2.5551515696 0 -0.0295018007 -1.0282244782 -1.1830032962 0 0.9581687081 -1.6778572044 -1.8653158077 0 -0.0192393104 -1.4143366585 0.1992003405 0 -1.302528809 -1.1488811396 -1.6960184488