Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-BF3/ CONF25 gas EM64L-G16RevC.01 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 25 25 51 51 326 (5D, 7F) 6-311+G(d,p) 69 69 C1[X(BF3H14O7)] C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 179.80200959999996 0 1 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6106,2.0174,.0518;.9709,1.7386,.9741;1.1239,1.4747,-.6883;2.2146,.5782,2.1548;3.3295,-.613,1.6767;2.8203,-1.1809,1.0731;-1.6986,1.0475,-.1868;-.3661,1.7003,-.01;4.0687,-.2763,1.1667;-2.4597,1.5365,.1331;1.4614,1.2028,2.2928;.7579,.6791,2.6875;1.4684,-1.712,-.0681;.6227,-1.4583,.3492;1.321,-2.5802,-.4505;1.6784,.5965,-1.6891;.9724,.5117,-2.3758;1.7297,-.2822,-1.2729;-.5171,.2914,-3.208;-.9981,-.2869,-2.597;-1.0254,1.1055,-3.2125;-1.8309,-.3858,.1203;-1.5756,-1.1365,-1.0446;-.8108,-.749,1.0603;-3.0711,-.6634,.6348; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071788/Gau-27394.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071788/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF25/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 7H2O-BF3/ CONF25 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 2 3 4 4 5 5 6 7 7 7 11 13 13 13 14 16 16 17 19 19 20 22 22 22 2 3 8 11 16 5 11 6 9 13 8 10 22 12 14 15 18 24 17 18 19 20 21 23 23 24 25 1.0287 1.0515 1.0287 1.5055 1.4424 1.7001 0.9882 0.9726 0.9591 1.8472 1.4943 0.9596 1.4718 0.9618 0.9766 0.96 1.8879 1.7503 0.9885 0.9736 1.7204 0.9692 0.9597 1.8615 1.4091 1.4339 1.3711 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A33 A34 A35 A36 2 2 3 4 4 6 5 8 8 10 2 2 4 6 6 6 14 14 15 3 3 17 16 13 17 17 20 19 7 7 7 23 23 24 20 14 1 1 1 5 5 5 6 7 7 7 11 11 11 13 13 13 13 13 13 16 16 16 17 18 19 19 19 20 22 22 22 22 22 22 23 24 3 8 8 6 9 9 13 10 22 22 4 12 12 14 15 18 15 18 18 17 18 18 19 16 20 21 21 23 23 24 25 24 25 25 22 22 108.6705 107.6263 105.2002 103.9082 114.1476 106.1668 159.1255 116.4367 118.7437 110.8212 110.5508 108.3595 105.699 107.1638 128.2076 94.3143 105.7902 101.2866 116.8698 105.0526 105.85 104.8929 164.8812 161.6275 101.6023 110.6252 104.2534 162.2018 109.269 108.6323 110.8987 106.1497 111.4813 110.2608 120.1654 114.7666 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 1 1 5 1 13 1 1 5 1 13 2 3 4 8 14 2 3 4 8 14 11 16 11 7 24 11 16 11 7 24 13 4 3 12 1 13 4 3 12 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 175.2188 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0378 171.4778 179.2466 171.1942 182.0543 171.5629 172.9798 189.1061 180.8817 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 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 4 9 5 5 5 8 8 8 10 10 10 6 15 18 6 14 15 3 18 3 17 16 16 17 21 19 7 24 25 7 23 25 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 13 13 13 13 13 13 16 16 16 16 17 17 19 19 20 22 22 22 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 11 11 11 11 6 6 13 13 13 22 22 22 22 22 22 24 24 24 18 18 18 17 17 18 18 19 19 20 20 23 23 23 23 24 24 24 10 22 10 22 4 12 4 12 17 18 17 18 2 12 2 12 13 13 14 15 18 23 24 25 23 24 25 22 22 22 16 16 16 19 19 13 13 20 21 23 23 22 20 20 20 14 14 14 87.6421 -49.9123 -158.7607 63.6849 6.4027 -107.779 118.2387 4.057 147.3598 38.1135 34.3143 -74.932 -54.3853 59.4119 58.8166 172.6139 17.8094 -102.8933 -45.3436 -172.6126 57.8783 -90.7133 24.6794 146.0066 130.5372 -114.0701 7.2571 148.0963 -70.132 51.8844 -84.8298 23.6419 137.984 -47.5729 63.7841 14.0837 -96.7012 -27.6046 82.6282 26.5388 -88.4967 45.5063 5.6658 -111.3084 128.5996 -96.8354 20.5645 141.4469 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 508 337 819.0811547185 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= 1.46D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 30 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00055 0.00286 0.00382 0.00480 0.00603 0.00816 0.00981 0.01135 0.01295 0.01529 0.01809 0.01922 0.02277 0.02442 0.02712 0.02922 0.03074 0.03492 0.03926 0.04532 0.04745 0.05060 0.05360 0.05671 0.05946 0.06105 0.06653 0.06813 0.07428 0.07835 0.08439 0.08673 0.08932 0.09471 0.09651 0.10206 0.10382 0.10692 0.11244 0.11674 0.11970 0.12933 0.13577 0.15124 0.16251 0.16665 0.17575 0.17821 0.19256 0.20203 0.33837 0.34889 0.36401 0.40847 0.41461 0.43444 0.47995 0.48714 0.49706 0.50569 0.51655 0.52040 0.53628 0.55057 0.55468 0.55585 0.55691 0.59974 -1.26918958e-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 R26 R27 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 A43 A44 A45 A46 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 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 1.94464 1.96772 1.93953 2.89009 2.81090 3.34877 1.85725 1.84348 1.81631 3.50987 2.86604 1.81554 2.76797 1.83049 1.85145 1.81959 3.55850 3.31117 1.86046 1.84452 3.32291 1.84177 1.81630 3.37535 2.68975 2.75258 2.60074 1.88125 1.83451 1.84430 1.86080 2.23122 1.87368 2.74956 2.12389 2.06116 1.94414 1.94794 1.78780 1.82769 1.84734 2.22627 1.65982 1.85189 1.75654 2.06266 1.87976 1.87923 1.82105 2.82439 2.82327 1.82190 2.22538 1.86280 2.83066 1.91326 1.88439 1.94977 1.83408 1.95178 1.92595 2.18750 2.00765 3.03680 3.11571 2.95608 3.02978 2.88171 3.28566 3.01702 2.91246 3.28561 3.28586 1.60725 -0.90016 -2.73247 1.04331 0.30512 -1.61128 2.22238 0.30598 2.49033 0.56034 0.56706 -1.36292 -0.94814 0.89094 1.23700 3.07608 -0.00556 -2.44580 -0.53362 -2.72557 1.25701 -1.54709 0.44186 2.56258 2.15183 -2.14240 -0.02168 2.71766 -1.12485 1.04664 -1.68532 0.18566 2.19090 -1.14278 0.85100 0.49610 -1.49806 0.11101 2.29013 -0.37835 -2.77250 1.41205 0.20563 -1.81551 2.37798 -1.83763 0.20333 2.31013 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00003 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00005 0.00001 -0.00003 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00002 -0.00003 0.00001 0.00002 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 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 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00002 0.00005 0.00009 0.00001 -0.00022 -0.00010 0.00001 -0.00002 -0.00001 0.00012 -0.00022 0.00001 -0.00006 0.00001 -0.00005 -0.00003 0.00065 0.00036 -0.00002 -0.00007 -0.00010 -0.00004 -0.00001 0.00056 -0.00018 0.00036 -0.00013 -0.00003 -0.00008 -0.00008 -0.00005 -0.00013 -0.00000 0.00027 0.00000 0.00004 -0.00008 -0.00031 -0.00018 -0.00009 0.00001 -0.00017 -0.00021 0.00024 0.00034 -0.00011 0.00010 0.00002 0.00008 -0.00015 0.00026 -0.00010 0.00045 -0.00002 -0.00014 0.00010 -0.00009 0.00009 -0.00003 0.00003 -0.00011 -0.00002 -0.00021 0.00003 0.00004 0.00021 -0.00002 -0.00113 0.00006 0.00001 -0.00011 -0.00007 0.00017 -0.00025 -0.00014 -0.00032 -0.00021 0.00020 0.00048 0.00007 0.00035 0.00025 0.00011 0.00038 0.00024 -0.00036 -0.00067 -0.00050 -0.00080 0.00038 0.00059 -0.00086 -0.00110 -0.00057 0.00030 0.00026 0.00012 0.00035 0.00031 0.00017 -0.00011 0.00011 0.00017 0.00058 0.00060 0.00108 0.00003 0.00013 -0.00036 -0.00051 -0.00031 -0.00006 0.00024 -0.00024 0.00020 -0.00040 -0.00032 -0.00019 -0.00080 -0.00075 -0.00079 -0.00004 -0.00007 -0.00006 0.00004 0.00020 0.00014 -0.00001 -0.00002 0.00000 0.00015 0.00015 -0.00002 -0.00001 -0.00002 0.00000 -0.00000 -0.00037 -0.00004 0.00000 0.00002 -0.00004 0.00001 -0.00001 -0.00039 0.00002 -0.00012 0.00001 -0.00000 0.00009 -0.00000 -0.00006 0.00005 -0.00002 0.00011 -0.00016 0.00001 0.00017 0.00005 0.00030 0.00004 0.00003 -0.00003 -0.00012 -0.00002 -0.00003 0.00017 -0.00005 0.00004 -0.00001 -0.00007 -0.00002 -0.00004 0.00015 0.00003 0.00002 -0.00004 0.00003 0.00001 0.00000 -0.00003 0.00004 0.00011 -0.00012 -0.00013 0.00002 -0.00013 -0.00009 0.00010 -0.00002 0.00015 -0.00000 0.00019 0.00004 -0.00000 -0.00009 -0.00002 -0.00011 0.00016 -0.00003 0.00017 -0.00002 0.00015 0.00014 0.00002 0.00001 -0.00010 0.00024 -0.00022 0.00012 0.00002 0.00002 0.00021 0.00022 0.00014 0.00005 0.00005 0.00012 0.00009 0.00008 0.00015 -0.00008 -0.00017 0.00004 0.00021 0.00020 0.00024 0.00012 0.00014 -0.00031 -0.00027 -0.00025 -0.00012 0.00040 0.00022 -0.00017 -0.00008 -0.00010 -0.00013 -0.00006 -0.00009 -0.00011 -0.00002 -0.00002 0.00003 0.00005 -0.00003 0.00004 -0.00001 -0.00004 -0.00001 0.00026 -0.00007 -0.00001 -0.00007 -0.00001 -0.00004 -0.00004 0.00028 0.00032 -0.00002 -0.00005 -0.00014 -0.00002 -0.00002 0.00017 -0.00015 0.00024 -0.00012 -0.00003 0.00000 -0.00008 -0.00011 -0.00008 -0.00002 0.00038 -0.00016 0.00005 0.00009 -0.00026 0.00012 -0.00004 0.00004 -0.00020 -0.00033 0.00023 0.00031 0.00005 0.00004 0.00006 0.00007 -0.00022 0.00023 -0.00014 0.00060 0.00002 -0.00012 0.00006 -0.00007 0.00009 -0.00003 -0.00000 -0.00007 0.00009 -0.00033 -0.00010 0.00006 0.00008 -0.00012 -0.00103 0.00004 0.00016 -0.00011 0.00012 0.00021 -0.00025 -0.00022 -0.00035 -0.00032 0.00036 0.00045 0.00024 0.00033 0.00040 0.00025 0.00040 0.00025 -0.00047 -0.00043 -0.00072 -0.00068 0.00039 0.00062 -0.00066 -0.00088 -0.00043 0.00035 0.00031 0.00024 0.00044 0.00040 0.00033 -0.00019 -0.00006 0.00021 0.00079 0.00081 0.00132 0.00015 0.00027 -0.00067 -0.00078 -0.00056 -0.00018 0.00065 -0.00002 0.00003 -0.00048 -0.00042 -0.00032 -0.00086 -0.00084 -0.00089 1.94462 1.96771 1.93955 2.89014 2.81087 3.34880 1.85724 1.84344 1.81630 3.51013 2.86597 1.81553 2.76790 1.83047 1.85141 1.81955 3.55877 3.31150 1.86044 1.84447 3.32277 1.84174 1.81628 3.37552 2.68960 2.75282 2.60062 1.88122 1.83452 1.84422 1.86069 2.23113 1.87366 2.74994 2.12373 2.06121 1.94423 1.94768 1.78791 1.82765 1.84739 2.22607 1.65949 1.85212 1.75685 2.06272 1.87981 1.87929 1.82112 2.82417 2.82350 1.82176 2.22598 1.86282 2.83054 1.91333 1.88432 1.94987 1.83405 1.95178 1.92588 2.18759 2.00732 3.03671 3.11577 2.95616 3.02966 2.88068 3.28570 3.01718 2.91235 3.28573 3.28607 1.60700 -0.90039 -2.73281 1.04299 0.30548 -1.61083 2.22262 0.30631 2.49073 0.56059 0.56747 -1.36267 -0.94861 0.89051 1.23628 3.07540 -0.00517 -2.44518 -0.53428 -2.72645 1.25658 -1.54674 0.44217 2.56282 2.15227 -2.14201 -0.02135 2.71746 -1.12491 1.04685 -1.68453 0.18646 2.19222 -1.14263 0.85127 0.49542 -1.49885 0.11045 2.28996 -0.37770 -2.77252 1.41207 0.20515 -1.81593 2.37766 -1.83850 0.20249 2.30923 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000010 0.001688 0.000354 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.310081e-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 R26 R27 1 1 1 2 3 4 4 5 5 6 7 7 7 11 13 13 13 14 16 16 17 19 19 20 22 22 22 2 3 8 11 16 5 11 6 9 13 8 10 22 12 14 15 18 24 17 18 19 20 21 23 23 24 25 1.0291 1.0413 1.0264 1.5294 1.4875 1.7721 0.9828 0.9755 0.9611 1.8573 1.5166 0.9607 1.4647 0.9687 0.9797 0.9629 1.8831 1.7522 0.9845 0.9761 1.7584 0.9746 0.9611 1.7862 1.4234 1.4566 1.3762 -DE/DX = 0.0|-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 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 2 2 3 4 4 6 5 8 8 10 2 2 4 6 6 6 14 14 15 3 3 17 16 13 17 17 20 19 7 7 7 23 23 24 20 14 1 1 1 5 5 5 6 7 7 7 11 11 11 13 13 13 13 13 13 16 16 16 17 18 19 19 19 20 22 22 22 22 22 22 23 24 3 8 8 6 9 9 13 10 22 22 4 12 12 14 15 18 15 18 18 17 18 18 19 16 20 21 21 23 23 24 25 24 25 25 22 22 107.7879 105.1099 105.6706 106.6157 127.8394 107.3541 157.5384 121.6902 118.0955 111.391 111.6085 102.4332 104.7189 105.845 127.5558 95.1005 106.1056 100.6424 118.1819 107.7025 107.6717 104.3382 161.8259 161.7613 104.3872 127.5047 106.7307 162.1848 109.622 107.9675 111.7138 105.0849 111.8286 110.3488 125.3346 115.0298 -DE/DX = 0.0|-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|-DE/DX = 0.0 A37 A38 A39 A40 A41 A42 A43 A44 A45 1 1 5 1 13 1 1 5 1 2 3 4 8 14 2 3 4 8 11 16 11 7 24 11 16 11 7 13 4 3 12 1 13 4 3 12 -1 -1 -1 -1 -1 -2 -2 -2 -2 173.9961 -DE/DX = 0.0|-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 = 0.0 178.5172 169.3707 173.5936 165.1097 188.2544 172.8625 166.8715 188.2519 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 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 4 9 5 5 5 8 8 8 10 10 10 6 15 18 6 14 15 3 18 3 17 16 16 17 21 19 7 24 25 7 23 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 13 13 13 13 13 13 16 16 16 16 17 17 19 19 20 22 22 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 11 11 11 11 6 6 13 13 13 22 22 22 22 22 22 24 24 24 18 18 18 17 17 18 18 19 19 20 20 23 23 23 23 24 24 10 22 10 22 4 12 4 12 17 18 17 18 2 12 2 12 13 13 14 15 18 23 24 25 23 24 25 22 22 22 16 16 16 19 19 13 13 20 21 23 23 22 20 20 20 14 14 92.0884 -51.5756 -156.559 59.777 17.482 -92.3194 127.3328 17.5314 142.6852 32.1054 32.4902 -78.0896 -54.3244 51.0472 70.875 176.2466 -0.3187 -140.1339 -30.5744 -156.1638 72.0213 -88.6418 25.3167 146.8253 123.2908 -122.7507 -1.2422 155.7104 -64.4492 59.9681 -96.5616 10.6374 125.5293 -65.4767 48.7585 28.4243 -85.8327 6.3605 131.2151 -21.6778 -158.8525 80.9043 11.7819 -104.021 136.2482 -105.2887 11.65 -DE/DX = 0.0|-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|-DE/DX = 0.0|-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) -0.0269497795 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:.6106,2.0174,.0518;.9709,1.7386,.9741;1.1239,1.4747,-.6883;2.2146,.5782,2.1548;3.3295,-.613,1.6767;2.8203,-1.1809,1.0731;-1.6986,1.0475,-.1868;-.3661,1.7003,-.01;4.0687,-.2763,1.1667;-2.4597,1.5365,.1331;1.4614,1.2028,2.2928;.7579,.6791,2.6875;1.4684,-1.712,-.0681;.6227,-1.4583,.3492;1.3209,-2.5802,-.4505;1.6784,.5965,-1.6891;.9724,.5117,-2.3758;1.7297,-.2822,-1.2729;-.5171,.2914,-3.208;-.9981,-.2869,-2.597;-1.0254,1.1055,-3.2125;-1.8309,-.3858,.1203;-1.5756,-1.1365,-1.0446;-.8108,-.749,1.0603;-3.0711,-.6634,.6348; 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0.7855699 0.5572485 0.4665412 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= 1.44D-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 9.25591727e-01 6.59052785e-01 2.05131948e-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 0.001197086 0.001888565 -0.000010653 -0.000606627 0.000713657 -0.002178260 -0.000951267 0.001173771 0.002064134 0.000156404 -0.000570143 0.000978247 -0.000446061 0.001454674 0.002873655 -0.001684360 -0.002416884 -0.002855502 0.000928755 0.002799132 -0.001248172 -0.000381721 -0.000986079 0.000051453 0.003660798 0.000214031 -0.001324989 -0.002116417 0.000101310 0.000234659 0.000908058 0.001599219 0.000687495 -0.002438871 -0.001794002 0.001755894 0.003491173 0.002577163 0.000022320 -0.004453827 0.000140792 0.001143590 -0.000378673 -0.003006617 -0.001031767 0.001979796 0.000485480 -0.001228198 0.000379691 -0.000619463 -0.001144753 0.000375398 -0.002492942 0.000755629 0.003273880 0.000065377 -0.001670291 -0.003053972 -0.002894059 0.003468983 -0.002481712 0.002646994 -0.001176733 -0.002549273 0.001782579 0.000711876 0.003391745 -0.002372845 -0.008095488 0.008282126 -0.000071227 0.004156209 -0.006482127 -0.000418480 0.003060662 0.008282126 0.002438204 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.030733144649 -860.030734706662 -0.000001562013 -860.030734677175 0.000000029487 -860.030734749563 -0.000000072388 -860.030734749824 -0.000000000261 -860.030734749876 -0.000000000052 -860.030734749873 0.000000000002 -860.030734750 7 8.574111080100e+02 -3.679043746490e+03 1.142172545804e+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) PT11903.900S Mon Apr 24 21:47:29 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 -0.687722 0.471174 0.468047 0.424189 -0.608311 0.344516 -0.881884 0.475153 0.264173 0.325736 -0.639532 0.268498 -0.634054 0.271685 0.308377 -0.731365 0.438995 0.359248 -0.545827 0.282117 0.253299 0.954187 -0.430688 -0.420320 -0.329692 -0.00000 -24.65580 -24.64688 -24.63483 -19.18766 -19.16959 -19.15091 -19.14848 -19.14491 -19.14471 -19.13918 -6.86094 -1.20210 -1.16026 -1.15600 -1.09572 -1.05983 -1.04555 -1.03954 -1.03226 -1.02723 -1.02234 -0.59320 -0.59115 -0.59030 -0.58110 -0.56650 -0.56302 -0.55729 -0.55436 -0.52696 -0.50567 -0.50064 -0.46190 -0.45783 -0.44199 -0.43513 -0.43103 -0.41526 -0.41394 -0.40662 -0.40084 -0.39221 -0.38754 -0.37272 -0.36432 -0.36339 -0.35180 -0.34846 -0.34054 -0.33740 -0.33490 -0.02280 0.00013 0.01315 0.02761 0.04490 0.04964 0.07122 0.07832 0.09321 0.10595 0.10690 0.11063 0.11855 0.12866 0.13512 0.13938 0.14764 0.15032 0.15614 0.16091 0.16813 0.17687 0.18091 0.18789 0.19535 0.20313 0.20704 0.22106 0.22199 0.22678 0.23437 0.23928 0.24517 0.24799 0.25076 0.26458 0.26731 0.27175 0.28069 0.28976 0.29611 0.29799 0.30339 0.31199 0.31459 0.32218 0.32899 0.33127 0.33832 0.35600 0.37669 0.38544 0.38648 0.39229 0.41319 0.42988 0.43977 0.45732 0.46157 0.48293 0.48615 0.49128 0.49859 0.50751 0.51949 0.53979 0.54172 0.55269 0.56127 0.56308 0.56872 0.58101 0.60370 0.61189 0.62086 0.63070 0.64758 0.65618 0.67517 0.77512 0.89385 0.92422 0.94099 0.94623 0.95918 0.97031 0.98584 0.98868 0.99478 0.99769 1.01393 1.02228 1.03800 1.04196 1.04568 1.04930 1.06340 1.07560 1.08415 1.09410 1.10397 1.13171 1.18621 1.22314 1.23055 1.23887 1.25915 1.26677 1.27611 1.29623 1.30392 1.31144 1.33363 1.34981 1.35486 1.36602 1.37399 1.38287 1.39235 1.41346 1.41523 1.42568 1.43369 1.44438 1.45714 1.45808 1.47094 1.48272 1.49418 1.50306 1.51657 1.54185 1.55837 1.56942 1.57563 1.58882 1.60140 1.63720 1.64194 1.66904 1.67352 1.69321 1.71489 1.74924 1.77583 1.78442 1.80306 1.82907 1.86662 1.95894 1.99115 1.99754 2.02469 2.03160 2.05099 2.06078 2.09307 2.15846 2.19229 2.20133 2.23893 2.24783 2.26445 2.29003 2.29308 2.35224 2.38530 2.39989 2.43107 2.44038 2.44560 2.48452 2.51986 2.58684 2.61334 2.63941 2.66659 2.67828 2.70445 2.72773 2.75064 2.77957 2.83651 2.90859 3.05320 3.07582 3.08808 3.09793 3.11629 3.11784 3.13212 3.14258 3.15312 3.16079 3.16794 3.18201 3.20220 3.28399 3.28658 3.29158 3.29809 3.29917 3.33014 3.33475 3.48816 3.52753 3.65620 3.67668 3.69558 3.70651 3.72130 3.78372 3.79815 3.81315 3.82037 3.83165 3.84020 3.85610 3.85817 3.87392 3.87800 3.88667 3.89758 3.91826 3.92213 3.93036 3.95638 3.98606 4.09086 4.22332 4.23485 4.35684 4.63379 4.66884 4.94727 4.95676 4.96959 4.99310 5.01096 5.03078 5.16392 5.26855 5.33739 5.34770 5.36950 5.39837 5.44087 5.55491 5.60762 5.61952 5.62829 5.64580 5.67613 5.72504 5.74916 6.33544 6.35056 6.36632 6.41294 6.44090 6.45454 6.52051 6.62435 6.67608 14.54750 49.84748 49.86342 49.88233 49.89310 49.90991 49.93859 49.94766 66.83495 66.85006 66.86066 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 -0.630805 0.448247 0.471926 0.399781 -0.637758 0.343219 -0.825396 0.448015 0.280803 0.321672 -0.601981 0.268648 -0.614776 0.266285 0.305525 -0.688779 0.396370 0.347120 -0.612787 0.301002 0.279007 0.911861 -0.405891 -0.452009 -0.319297 -0.00000 5.57039258e-01 1.07784463e+00 1.04468278e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4159 2.7396 0.2655 3.0953 -61.1492 -74.1003 -64.3417 -0.8651 -12.5053 -5.1162 5.3812 -7.5699 2.1887 -0.8651 -12.5053 -5.1162 24.6438 -2.9159 -30.2520 -12.1334 44.8224 14.7812 -7.7267 7.6797 6.2335 -3.3182 -1207.5503 -984.1503 -523.0635 43.9470 -66.0510 -50.1134 12.2594 -35.8876 -32.1576 -396.5448 -348.1709 -239.6757 -15.1981 -66.9522 28.0010 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0307347 3.883E-9 1.972E-5 2.0953403,1.2960331,-3.3913734,-10.0654572,4.0281436,-0.4044504 C01 [X(B1F3H14O7)] 0.9614185 0.1282843 -0.736324 0.000008207 -0.000024648 0.000021924 0.000007210 0.000025403 -0.000032554 -0.000020583 0.000014064 0.000017263 -0.000010033 0.000018157 -0.000002072 0.000009411 -0.000040188 -0.000016376 0.000012987 0.000039731 0.000022544 -0.000015609 -0.000052047 0.000003302 -0.000007857 0.000019825 -0.000007572 -0.000005462 0.000003256 -0.000001498 0.000027534 0.000027206 0.000001084 -0.000014752 -0.000023226 0.000000882 0.000014617 0.000003399 0.000012554 -0.000039919 -0.000013398 -0.000013621 0.000017507 -0.000013167 -0.000004677 0.000014416 0.000009755 0.000007026 0.000023407 -0.000028010 0.000019175 -0.000012860 0.000014060 -0.000006009 -0.000017160 -0.000004352 -0.000028591 0.000006555 0.000027094 0.000011822 -0.000000225 -0.000010792 -0.000008315 -0.000001997 -0.000016627 0.000002383 -0.000029314 -0.000017532 -0.000040808 -0.000003330 0.000028072 0.000042416 0.000007657 0.000011735 0.000017015 0.000029593 0.000002230 -0.000017299 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:.6103,2.1467,.0681;.9598,1.8079,.9748;1.0936,1.608,-.6805;2.0949,.5536,2.2198;3.2571,-.6957,1.7413;2.8412,-1.2012,1.018;-1.7214,1.1599,-.0031;-.3718,1.851,.0324;4.1846,-.5829,1.5159;-2.5202,1.5965,.304;1.2902,1.1126,2.2963;.5605,.4823,2.3884;1.532,-1.6808,-.2091;.676,-1.4584,.2124;1.4079,-2.5378,-.6301;1.6663,.7069,-1.7162;.98,.5732,-2.4093;1.7776,-.175,-1.3129;-.5011,.085,-3.2216;-1.06,-.2764,-2.5097;-1.0719,.6269,-3.7734;-1.7658,-.2807,.2578;-1.5904,-.993,-.9619;-.6063,-.6264,1.0689;-2.9261,-.6461,.9014; Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-BF3/ CONF25 gas EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6103,2.1467,.0681;.9598,1.8079,.9748;1.0936,1.608,-.6805;2.0949,.5536,2.2198;3.2571,-.6957,1.7413;2.8412,-1.2012,1.018;-1.7214,1.1599,-.0031;-.3718,1.851,.0324;4.1846,-.5829,1.5159;-2.5202,1.5965,.304;1.2902,1.1126,2.2963;.5605,.4823,2.3884;1.532,-1.6808,-.2091;.676,-1.4584,.2124;1.4079,-2.5378,-.6301;1.6663,.7069,-1.7162;.98,.5732,-2.4093;1.7776,-.175,-1.3129;-.5011,.085,-3.2216;-1.06,-.2764,-2.5097;-1.0719,.6269,-3.7734;-1.7658,-.2807,.2578;-1.5904,-.993,-.9619;-.6063,-.6264,1.0689;-2.9261,-.6461,.9014; Optimization 7H2O-BF3/ CONF25 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF25/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 R26 R27 1 1 1 2 3 4 4 5 5 6 7 7 7 11 13 13 13 14 16 16 17 19 19 20 22 22 22 2 3 8 11 16 5 11 6 9 13 8 10 22 12 14 15 18 24 17 18 19 20 21 23 23 24 25 1.0291 1.0413 1.0264 1.5294 1.4875 1.7721 0.9828 0.9755 0.9611 1.8573 1.5166 0.9607 1.4647 0.9687 0.9797 0.9629 1.8831 1.7522 0.9845 0.9761 1.7584 0.9746 0.9611 1.7862 1.4234 1.4566 1.3762 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A33 A34 A35 A36 2 2 3 4 4 6 5 8 8 10 2 2 4 6 6 6 14 14 15 3 3 17 16 13 17 17 20 19 7 7 7 23 23 24 20 14 1 1 1 5 5 5 6 7 7 7 11 11 11 13 13 13 13 13 13 16 16 16 17 18 19 19 19 20 22 22 22 22 22 22 23 24 3 8 8 6 9 9 13 10 22 22 4 12 12 14 15 18 15 18 18 17 18 18 19 16 20 21 21 23 23 24 25 24 25 25 22 22 107.7879 105.1099 105.6706 106.6157 127.8394 107.3541 157.5384 121.6902 118.0955 111.391 111.6085 102.4332 104.7189 105.845 127.5558 95.1005 106.1056 100.6424 118.1819 107.7025 107.6717 104.3382 161.8259 161.7613 104.3872 127.5047 106.7307 162.1848 109.622 107.9675 111.7138 105.0849 111.8286 110.3488 125.3346 115.0298 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 1 1 5 1 13 1 1 5 1 13 2 3 4 8 14 2 3 4 8 14 11 16 11 7 24 11 16 11 7 24 13 4 3 12 1 13 4 3 12 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 173.9961 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.5172 169.3707 173.5936 165.1097 188.2544 172.8625 166.8715 188.2519 188.266 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 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 4 9 5 5 5 8 8 8 10 10 10 6 15 18 6 14 15 3 18 3 17 16 16 17 21 19 7 24 25 7 23 25 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 13 13 13 13 13 13 16 16 16 16 17 17 19 19 20 22 22 22 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 11 11 11 11 6 6 13 13 13 22 22 22 22 22 22 24 24 24 18 18 18 17 17 18 18 19 19 20 20 23 23 23 23 24 24 24 10 22 10 22 4 12 4 12 17 18 17 18 2 12 2 12 13 13 14 15 18 23 24 25 23 24 25 22 22 22 16 16 16 19 19 13 13 20 21 23 23 22 20 20 20 14 14 14 92.0884 -51.5756 -156.559 59.777 17.482 -92.3194 127.3328 17.5314 142.6852 32.1054 32.4902 -78.0896 -54.3244 51.0472 70.875 176.2466 -0.3187 -140.1339 -30.5744 -156.1638 72.0213 -88.6418 25.3167 146.8253 123.2908 -122.7507 -1.2422 155.7104 -64.4492 59.9681 -96.5616 10.6374 125.5293 -65.4767 48.7585 28.4243 -85.8327 6.3605 131.2151 -21.6778 -158.8525 80.9043 11.7819 -104.021 136.2482 -105.2887 11.65 132.3605 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00028 0.00034 0.00039 0.00052 0.00113 0.00129 0.00209 0.00246 0.00294 0.00334 0.00443 0.00552 0.00578 0.00680 0.00772 0.00953 0.01040 0.01173 0.01191 0.01286 0.01414 0.01448 0.01511 0.01622 0.01689 0.01782 0.01830 0.01880 0.02131 0.02384 0.02517 0.02685 0.02992 0.03196 0.03639 0.03837 0.03925 0.04429 0.04911 0.05376 0.05987 0.06193 0.06446 0.07404 0.07660 0.08176 0.08255 0.08336 0.10800 0.11785 0.14070 0.20351 0.24401 0.26749 0.31026 0.33850 0.34885 0.39289 0.44036 0.45014 0.45969 0.46402 0.48161 0.48316 0.51295 0.53820 0.54333 0.54361 0.54383 Angle between quadratic step and forces= 78.47 degrees. 1 2 3 0.00177377 0.00000607 0.00000000 0.00000715 0.00000174 0.00000174 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 R26 R27 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 A43 A44 A45 A46 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 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 1.94464 1.96772 1.93953 2.89009 2.81090 3.34877 1.85725 1.84348 1.81631 3.50987 2.86604 1.81554 2.76797 1.83049 1.85145 1.81959 3.55850 3.31117 1.86046 1.84452 3.32291 1.84177 1.81630 3.37535 2.68975 2.75258 2.60074 1.88125 1.83451 1.84430 1.86080 2.23122 1.87368 2.74956 2.12389 2.06116 1.94414 1.94794 1.78780 1.82769 1.84734 2.22627 1.65982 1.85189 1.75654 2.06266 1.87976 1.87923 1.82105 2.82439 2.82327 1.82190 2.22538 1.86280 2.83066 1.91326 1.88439 1.94977 1.83408 1.95178 1.92595 2.18750 2.00765 3.03680 3.11571 2.95608 3.02978 2.88171 3.28566 3.01702 2.91246 3.28561 3.28586 1.60725 -0.90016 -2.73247 1.04331 0.30512 -1.61128 2.22238 0.30598 2.49033 0.56034 0.56706 -1.36292 -0.94814 0.89094 1.23700 3.07608 -0.00556 -2.44580 -0.53362 -2.72557 1.25701 -1.54709 0.44186 2.56258 2.15183 -2.14240 -0.02168 2.71766 -1.12485 1.04664 -1.68532 0.18566 2.19090 -1.14278 0.85100 0.49610 -1.49806 0.11101 2.29013 -0.37835 -2.77250 1.41205 0.20563 -1.81551 2.37798 -1.83763 0.20333 2.31013 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00003 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00005 0.00001 -0.00003 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00002 -0.00003 0.00001 0.00002 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 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 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00024 -0.00021 0.00024 0.00072 0.00061 0.00109 -0.00005 -0.00007 0.00002 0.00076 -0.00080 -0.00002 -0.00001 -0.00003 -0.00007 -0.00004 -0.00098 0.00095 -0.00008 0.00000 0.00025 -0.00005 -0.00004 0.00055 -0.00027 0.00019 -0.00011 -0.00003 0.00010 -0.00010 -0.00145 -0.00225 -0.00027 0.00196 -0.00156 -0.00010 0.00036 -0.00058 0.00037 0.00008 0.00052 -0.00119 -0.00061 0.00022 0.00050 0.00092 -0.00046 0.00052 0.00002 -0.00177 0.00076 0.00010 0.00345 0.00015 -0.00076 -0.00020 0.00009 0.00007 -0.00000 0.00015 -0.00011 0.00066 -0.00108 -0.00034 0.00037 -0.00063 -0.00004 -0.00126 0.00006 0.00002 0.00035 -0.00012 0.00024 -0.00298 -0.00068 -0.00299 -0.00069 0.00083 0.00078 0.00067 0.00062 0.00260 0.00252 0.00250 0.00242 -0.00083 -0.00055 -0.00553 -0.00524 -0.00189 0.00257 0.00270 0.00284 0.00312 0.00129 0.00124 0.00120 0.00393 0.00387 0.00383 -0.00204 -0.00292 -0.00140 0.01054 0.01101 0.01203 -0.00435 -0.00395 -0.01097 -0.01068 0.00286 0.00613 0.00248 -0.00203 -0.00035 -0.00210 -0.00211 -0.00206 -0.00094 -0.00113 -0.00101 -0.00024 -0.00021 0.00024 0.00072 0.00061 0.00109 -0.00005 -0.00007 0.00002 0.00076 -0.00080 -0.00002 -0.00001 -0.00003 -0.00007 -0.00004 -0.00098 0.00095 -0.00008 0.00000 0.00025 -0.00005 -0.00004 0.00055 -0.00027 0.00019 -0.00011 -0.00003 0.00010 -0.00010 -0.00145 -0.00226 -0.00028 0.00196 -0.00156 -0.00010 0.00035 -0.00058 0.00037 0.00008 0.00052 -0.00119 -0.00062 0.00022 0.00050 0.00092 -0.00046 0.00051 0.00002 -0.00177 0.00076 0.00010 0.00344 0.00015 -0.00076 -0.00020 0.00009 0.00007 -0.00000 0.00015 -0.00012 0.00066 -0.00108 -0.00034 0.00037 -0.00063 -0.00004 -0.00126 0.00006 0.00002 0.00035 -0.00012 0.00024 -0.00297 -0.00068 -0.00299 -0.00069 0.00083 0.00078 0.00067 0.00062 0.00260 0.00252 0.00250 0.00242 -0.00083 -0.00055 -0.00552 -0.00524 -0.00189 0.00257 0.00271 0.00284 0.00311 0.00129 0.00124 0.00120 0.00393 0.00387 0.00383 -0.00204 -0.00292 -0.00140 0.01054 0.01101 0.01203 -0.00435 -0.00395 -0.01097 -0.01068 0.00286 0.00613 0.00248 -0.00203 -0.00035 -0.00210 -0.00211 -0.00206 -0.00094 -0.00113 -0.00101 1.94440 1.96752 1.93977 2.89081 2.81151 3.34985 1.85720 1.84341 1.81632 3.51063 2.86524 1.81552 2.76796 1.83046 1.85138 1.81955 3.55751 3.31213 1.86038 1.84452 3.32316 1.84172 1.81626 3.37590 2.68948 2.75277 2.60062 1.88123 1.83461 1.84420 1.85934 2.22896 1.87340 2.75152 2.12233 2.06106 1.94449 1.94736 1.78817 1.82777 1.84786 2.22508 1.65920 1.85211 1.75704 2.06358 1.87930 1.87974 1.82107 2.82262 2.82402 1.82200 2.22882 1.86295 2.82990 1.91307 1.88448 1.94984 1.83407 1.95193 1.92584 2.18816 2.00657 3.03647 3.11608 2.95545 3.02974 2.88045 3.28572 3.01704 2.91280 3.28550 3.28610 1.60427 -0.90084 -2.73546 1.04262 0.30595 -1.61050 2.22305 0.30660 2.49293 0.56287 0.56956 -1.36050 -0.94897 0.89039 1.23148 3.07084 -0.00745 -2.44323 -0.53092 -2.72273 1.26012 -1.54580 0.44310 2.56378 2.15576 -2.13853 -0.01785 2.71562 -1.12778 1.04524 -1.67478 0.19667 2.20293 -1.14713 0.84704 0.48513 -1.50874 0.11387 2.29627 -0.37587 -2.77453 1.41169 0.20353 -1.81762 2.37592 -1.83857 0.20221 2.30912 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000010 0.008242 0.001776 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.406771e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 819.4560040156 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) -0.0266460895 0.000000 1.029060 0.000000 1.041275 1.672696 0.000000 3.061331 2.100464 3.244352 0.000000 4.228980 3.483314 3.981515 1.772091 0.000000 4.133738 3.549192 3.718909 2.254023 0.975527 0.000000 2.532971 2.926595 2.929865 4.457951 5.592112 5.237865 0.000000 1.026354 1.631870 1.647722 3.542945 4.751294 4.539920 1.516641 0.000000 4.724652 4.050746 4.379274 2.480690 0.961149 1.560386 6.342376 5.374519 0.000000 3.187305 3.550340 3.745599 5.104616 6.379410 6.089477 0.960742 2.180397 7.153510 0.000000 2.548791 1.529367 3.024095 0.982815 2.728851 3.064883 3.789373 2.903864 3.444022 4.326942 0.000000 2.856014 1.978675 3.312065 1.545309 3.012971 3.148661 3.374304 2.879799 3.876857 3.882899 0.968651 0.000000 3.946649 3.728301 3.351123 3.347950 2.783925 1.857343 4.323987 4.019492 3.349165 5.236829 3.760125 3.517120 0.000000 3.608652 3.366164 3.220940 3.176674 3.095362 2.324506 3.556664 3.476007 3.843929 4.422293 3.366043 2.918061 0.979746 0.000000 4.802957 4.654247 4.157959 4.260344 3.526511 2.560676 4.884550 4.782036 4.017062 5.778830 4.680078 4.353241 0.962886 1.552566 0.000000 2.524266 2.992151 1.487463 3.962207 4.056125 3.535106 3.823143 2.919030 4.295555 4.732833 4.050429 4.256914 2.826670 3.064096 3.431373 0.000000 2.958067 3.602372 2.018020 4.761480 4.901287 4.284718 3.664897 3.069584 5.197409 4.545421 4.746530 4.816898 3.197761 3.330621 3.609269 0.984513 0.000000 2.942824 3.136029 2.011651 3.620998 3.433421 2.759995 3.967459 3.245735 3.736611 4.921793 3.862894 3.951410 1.883075 2.277568 2.487118 0.976076 1.548530 0.000000 4.038385 4.765803 3.364547 6.047160 6.274113 5.549783 3.606019 3.704673 6.696743 4.334947 5.891718 5.723463 4.040657 3.944661 4.152056 2.711252 1.758407 2.983858 0.000000 3.912331 4.534896 3.396295 5.745439 6.073214 5.340353 2.963606 3.385488 6.618540 3.681916 5.527192 5.214696 3.739465 3.438109 3.838950 3.004871 2.212134 3.081332 0.974620 0.000000 4.460559 5.297870 3.900995 6.778768 7.134469 6.450680 3.862737 4.058661 7.554486 4.434315 6.531146 6.376010 4.980904 4.825959 5.103402 3.425769 2.464493 3.849186 0.961143 1.553388 0.000000 3.402138 3.507884 3.553025 4.410276 5.253783 4.759188 1.464749 2.556968 6.089434 2.023622 3.928854 3.245526 3.613033 2.711375 3.994405 4.080617 3.921997 3.877399 3.720191 2.856053 4.189969 0.000000 3.970154 4.254339 3.748097 5.108466 5.558171 4.858204 2.360439 3.249927 6.297425 3.028665 4.831894 4.245899 3.284659 2.594594 3.389085 3.750260 3.339858 3.483609 2.730377 1.786160 3.285935 1.423355 0.000000 3.189342 2.896097 3.307925 3.164431 3.922079 3.495495 2.362940 2.695637 4.811900 3.031338 2.850877 2.081333 2.705091 1.752198 3.255303 3.833907 4.006595 3.399959 4.350343 3.624096 5.023405 1.456603 2.286212 0.000000 4.582656 4.596478 4.872545 5.328041 6.240165 5.795170 2.351845 3.676248 7.137479 2.355960 4.776606 3.954856 4.709482 3.756338 4.970717 5.456448 5.263582 5.220194 4.838893 3.905705 5.187740 1.376250 2.318784 2.325926 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:.5565,.2038,2.1009;1.2554,-.473,1.7655;.6686,1.078,1.5464;2.7992,-1.1359,.5048;3.6326,-.2284,-.7688;2.9425,.2403,-1.2745;-1.5937,-.7418,1.1531;-.3503,-.1874,1.8215;4.3767,.3726,-.6741;-2.1804,-1.3529,1.6062;2.1101,-1.5388,1.0782;1.4825,-1.9436,.4613;1.2299,.7844,-1.7443;.6378,.042,-1.5032;.9287,1.0982,-2.6034;.735,2.244,.6252;-.1827,2.5762,.4961;.9979,1.9122,-.2542;-1.8741,2.6717,.0249;-2.08,1.7836,-.3197;-2.6196,2.9364,.5707;-1.5384,-1.0204,-.2839;-1.9076,.1459,-1.0115;-.1477,-1.2655,-.6409;-2.3175,-2.1031,-.6229; 0.7855699 0.5572485 0.4665412 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= 1.44D-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 -860.030734749892 -860.030734750 1 8.574111112102e+02 -3.679043748480e+03 1.142172544594e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7787 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1439845617. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.80D-14 1.28D-09 XBig12= 3.56D+01 9.59D-01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.80D-14 1.28D-09 XBig12= 2.41D+00 2.10D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 3.20D-02 1.60D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 1.18D-04 9.45D-04. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 1.88D-07 3.25D-05. 53 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 1.67D-10 9.16D-07. 4 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 1.31D-13 2.77D-08. 1 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 1.25D-16 1.51D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 433 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 74.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 80.473 -0.002 74.544 -1.295 -1.443 69.956 91.871 1.634 88.557 -0.771 -1.258 85.549 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3974.500S Mon Apr 24 21:55:50 2023 -24.65580 -24.64688 -24.63483 -19.18766 -19.16959 -19.15091 -19.14848 -19.14491 -19.14471 -19.13918 -6.86094 -1.20210 -1.16026 -1.15600 -1.09572 -1.05983 -1.04555 -1.03954 -1.03226 -1.02723 -1.02234 -0.59320 -0.59115 -0.59030 -0.58110 -0.56650 -0.56302 -0.55729 -0.55436 -0.52696 -0.50567 -0.50064 -0.46190 -0.45783 -0.44199 -0.43513 -0.43103 -0.41526 -0.41394 -0.40662 -0.40084 -0.39221 -0.38754 -0.37272 -0.36432 -0.36339 -0.35180 -0.34846 -0.34054 -0.33740 -0.33490 -0.02280 0.00013 0.01315 0.02761 0.04490 0.04964 0.07122 0.07832 0.09321 0.10595 0.10690 0.11063 0.11855 0.12866 0.13512 0.13938 0.14764 0.15032 0.15614 0.16091 0.16813 0.17687 0.18091 0.18789 0.19535 0.20313 0.20704 0.22106 0.22199 0.22678 0.23437 0.23928 0.24517 0.24799 0.25076 0.26458 0.26731 0.27175 0.28069 0.28976 0.29611 0.29799 0.30339 0.31199 0.31459 0.32218 0.32899 0.33127 0.33832 0.35600 0.37669 0.38544 0.38648 0.39229 0.41319 0.42988 0.43977 0.45732 0.46157 0.48293 0.48615 0.49128 0.49859 0.50751 0.51949 0.53979 0.54172 0.55269 0.56127 0.56308 0.56872 0.58101 0.60370 0.61189 0.62086 0.63070 0.64758 0.65618 0.67517 0.77512 0.89385 0.92422 0.94099 0.94623 0.95918 0.97031 0.98584 0.98868 0.99478 0.99769 1.01393 1.02228 1.03800 1.04196 1.04568 1.04930 1.06340 1.07560 1.08415 1.09410 1.10397 1.13171 1.18621 1.22314 1.23055 1.23887 1.25915 1.26677 1.27611 1.29623 1.30392 1.31144 1.33363 1.34981 1.35486 1.36602 1.37399 1.38287 1.39235 1.41346 1.41523 1.42568 1.43369 1.44438 1.45714 1.45808 1.47094 1.48272 1.49418 1.50306 1.51657 1.54185 1.55837 1.56942 1.57563 1.58882 1.60140 1.63720 1.64194 1.66904 1.67352 1.69321 1.71489 1.74924 1.77583 1.78442 1.80306 1.82907 1.86662 1.95894 1.99115 1.99754 2.02469 2.03160 2.05099 2.06078 2.09307 2.15846 2.19229 2.20133 2.23893 2.24783 2.26445 2.29003 2.29308 2.35224 2.38530 2.39989 2.43107 2.44038 2.44560 2.48452 2.51986 2.58684 2.61334 2.63941 2.66659 2.67828 2.70445 2.72773 2.75064 2.77957 2.83651 2.90859 3.05320 3.07582 3.08808 3.09793 3.11629 3.11784 3.13212 3.14258 3.15312 3.16079 3.16794 3.18201 3.20220 3.28399 3.28657 3.29158 3.29809 3.29917 3.33014 3.33475 3.48816 3.52753 3.65620 3.67668 3.69558 3.70651 3.72130 3.78372 3.79815 3.81315 3.82037 3.83165 3.84020 3.85610 3.85817 3.87392 3.87800 3.88667 3.89758 3.91826 3.92213 3.93036 3.95638 3.98606 4.09086 4.22332 4.23485 4.35684 4.63379 4.66884 4.94727 4.95676 4.96959 4.99310 5.01096 5.03078 5.16392 5.26855 5.33739 5.34770 5.36950 5.39837 5.44087 5.55491 5.60762 5.61952 5.62829 5.64580 5.67613 5.72504 5.74916 6.33544 6.35056 6.36632 6.41294 6.44090 6.45454 6.52051 6.62435 6.67608 14.54750 49.84748 49.86342 49.88233 49.89310 49.90991 49.93859 49.94766 66.83495 66.85006 66.86066 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 -0.630805 0.448247 0.471926 0.399781 -0.637758 0.343219 -0.825396 0.448015 0.280803 0.321672 -0.601981 0.268648 -0.614776 0.266285 0.305525 -0.688779 0.396370 0.347120 -0.612787 0.301002 0.279007 0.911861 -0.405891 -0.452009 -0.319297 -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 0.737383 -0.013736 -0.503724 0.066447 -0.042966 0.054710 -0.032778 0.911861 -0.405891 -0.452009 -0.319297 0.00000 5.57039184e-01 1.07784449e+00 1.04467939e-01 8.04728358e+01 -1.58397002e-03 7.45442510e+01 -1.29543550e+00 -1.44292779e+00 6.99563501e+01 -1.9769 0.0006 0.0009 0.0009 2.1823 4.7643 40.8186 43.4581 51.8058 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 40.8148 43.4513 51.7965 60.9187 68.8861 78.1805 86.9230 113.4505 118.9181 171.4369 181.9845 190.8779 193.2508 209.3320 228.8419 232.2084 244.4195 247.4251 290.4457 328.8000 349.7956 354.8990 366.6185 371.4149 392.3522 411.8424 447.9175 486.8947 493.7561 501.2680 522.3753 587.9303 608.8608 652.7719 668.9474 708.5739 738.4259 783.1917 842.3820 856.9963 913.3927 939.3898 965.8169 1014.0604 1043.3515 1063.8543 1232.2075 1453.9355 1633.7342 1637.5192 1653.6717 1705.4047 1723.3714 1798.9063 1823.2120 2416.2189 2604.1786 2842.4691 3452.5666 3479.6983 3544.1364 3596.4001 3637.2685 3646.4595 3776.6364 3871.7526 3887.1992 3893.4941 3894.4044 5.1039 4.8703 7.5009 6.3251 7.1560 7.8372 6.6607 5.7154 6.5599 5.2665 2.5091 1.8664 3.8725 1.2022 4.3897 4.5019 5.6940 2.3477 2.4900 1.2310 3.4532 4.5029 3.5888 1.1462 6.1486 1.1582 1.1068 2.9679 2.5409 2.7326 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-0.000016361 0.000012975 0.000039724 0.000022533 -0.000015596 -0.000052039 0.000003304 -0.000007944 0.000019778 -0.000007576 -0.000005442 0.000003262 -0.000001503 0.000027538 0.000027206 0.000001084 -0.000014761 -0.000023244 0.000000852 0.000014635 0.000003414 0.000012557 -0.000039901 -0.000013399 -0.000013627 0.000017487 -0.000013157 -0.000004664 0.000014418 0.000009750 0.000007023 0.000023402 -0.000027989 0.000019181 -0.000012862 0.000014062 -0.000006008 -0.000017163 -0.000004362 -0.000028583 0.000006567 0.000027090 0.000011815 -0.000000231 -0.000010795 -0.000008300 -0.000002001 -0.000016621 0.000002377 -0.000029290 -0.000017536 -0.000040794 -0.000003333 0.000028071 0.000042411 0.000007647 0.000011736 0.000017001 0.000029588 0.000002231 -0.000017298 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:.6103,2.1467,.0681;.9598,1.8079,.9748;1.0936,1.608,-.6805;2.0949,.5536,2.2198;3.2571,-.6957,1.7413;2.8412,-1.2012,1.018;-1.7214,1.1599,-.0031;-.3718,1.851,.0324;4.1846,-.5829,1.5159;-2.5202,1.5965,.304;1.2902,1.1126,2.2963;.5605,.4823,2.3884;1.532,-1.6808,-.2091;.676,-1.4584,.2124;1.4079,-2.5378,-.6301;1.6663,.7069,-1.7162;.98,.5732,-2.4093;1.7776,-.175,-1.3129;-.5011,.085,-3.2216;-1.06,-.2764,-2.5097;-1.0719,.6269,-3.7734;-1.7658,-.2807,.2578;-1.5904,-.993,-.9619;-.6063,-.6264,1.0689;-2.9261,-.6461,.9014; Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6103,2.1467,.0681;.9598,1.8079,.9748;1.0936,1.608,-.6805;2.0949,.5536,2.2198;3.2571,-.6957,1.7413;2.8412,-1.2012,1.018;-1.7214,1.1599,-.0031;-.3718,1.851,.0324;4.1846,-.5829,1.5159;-2.5202,1.5965,.304;1.2902,1.1126,2.2963;.5605,.4823,2.3884;1.532,-1.6808,-.2091;.676,-1.4584,.2124;1.4079,-2.5378,-.6301;1.6663,.7069,-1.7162;.98,.5732,-2.4093;1.7776,-.175,-1.3129;-.5011,.085,-3.2216;-1.06,-.2764,-2.5097;-1.0719,.6269,-3.7734;-1.7658,-.2807,.2578;-1.5904,-.993,-.9619;-.6063,-.6264,1.0689;-2.9261,-.6461,.9014; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF2 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 7H2O-BF3/ CONF25 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 819.4560040156 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) -0.0266460895 0.000000 1.029060 0.000000 1.041275 1.672696 0.000000 3.061331 2.100464 3.244352 0.000000 4.228980 3.483314 3.981515 1.772091 0.000000 4.133738 3.549192 3.718909 2.254023 0.975527 0.000000 2.532971 2.926595 2.929865 4.457951 5.592112 5.237865 0.000000 1.026354 1.631870 1.647722 3.542945 4.751294 4.539920 1.516641 0.000000 4.724652 4.050746 4.379274 2.480690 0.961149 1.560386 6.342376 5.374519 0.000000 3.187305 3.550340 3.745599 5.104616 6.379410 6.089477 0.960742 2.180397 7.153510 0.000000 2.548791 1.529367 3.024095 0.982815 2.728851 3.064883 3.789373 2.903864 3.444022 4.326942 0.000000 2.856014 1.978675 3.312065 1.545309 3.012971 3.148661 3.374304 2.879799 3.876857 3.882899 0.968651 0.000000 3.946649 3.728301 3.351123 3.347950 2.783925 1.857343 4.323987 4.019492 3.349165 5.236829 3.760125 3.517120 0.000000 3.608652 3.366164 3.220940 3.176674 3.095362 2.324506 3.556664 3.476007 3.843929 4.422293 3.366043 2.918061 0.979746 0.000000 4.802957 4.654247 4.157959 4.260344 3.526511 2.560676 4.884550 4.782036 4.017062 5.778830 4.680078 4.353241 0.962886 1.552566 0.000000 2.524266 2.992151 1.487463 3.962207 4.056125 3.535106 3.823143 2.919030 4.295555 4.732833 4.050429 4.256914 2.826670 3.064096 3.431373 0.000000 2.958067 3.602372 2.018020 4.761480 4.901287 4.284718 3.664897 3.069584 5.197409 4.545421 4.746530 4.816898 3.197761 3.330621 3.609269 0.984513 0.000000 2.942824 3.136029 2.011651 3.620998 3.433421 2.759995 3.967459 3.245735 3.736611 4.921793 3.862894 3.951410 1.883075 2.277568 2.487118 0.976076 1.548530 0.000000 4.038385 4.765803 3.364547 6.047160 6.274113 5.549783 3.606019 3.704673 6.696743 4.334947 5.891718 5.723463 4.040657 3.944661 4.152056 2.711252 1.758407 2.983858 0.000000 3.912331 4.534896 3.396295 5.745439 6.073214 5.340353 2.963606 3.385488 6.618540 3.681916 5.527192 5.214696 3.739465 3.438109 3.838950 3.004871 2.212134 3.081332 0.974620 0.000000 4.460559 5.297870 3.900995 6.778768 7.134469 6.450680 3.862737 4.058661 7.554486 4.434315 6.531146 6.376010 4.980904 4.825959 5.103402 3.425769 2.464493 3.849186 0.961143 1.553388 0.000000 3.402138 3.507884 3.553025 4.410276 5.253783 4.759188 1.464749 2.556968 6.089434 2.023622 3.928854 3.245526 3.613033 2.711375 3.994405 4.080617 3.921997 3.877399 3.720191 2.856053 4.189969 0.000000 3.970154 4.254339 3.748097 5.108466 5.558171 4.858204 2.360439 3.249927 6.297425 3.028665 4.831894 4.245899 3.284659 2.594594 3.389085 3.750260 3.339858 3.483609 2.730377 1.786160 3.285935 1.423355 0.000000 3.189342 2.896097 3.307925 3.164431 3.922079 3.495495 2.362940 2.695637 4.811900 3.031338 2.850877 2.081333 2.705091 1.752198 3.255303 3.833907 4.006595 3.399959 4.350343 3.624096 5.023405 1.456603 2.286212 0.000000 4.582656 4.596478 4.872545 5.328041 6.240165 5.795170 2.351845 3.676248 7.137479 2.355960 4.776606 3.954856 4.709482 3.756338 4.970717 5.456448 5.263582 5.220194 4.838893 3.905705 5.187740 1.376250 2.318784 2.325926 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:.5565,.2038,2.1009;1.2554,-.473,1.7655;.6686,1.078,1.5464;2.7992,-1.1359,.5048;3.6326,-.2284,-.7688;2.9425,.2403,-1.2745;-1.5937,-.7418,1.1531;-.3503,-.1874,1.8215;4.3767,.3726,-.6741;-2.1804,-1.3529,1.6062;2.1101,-1.5388,1.0782;1.4825,-1.9436,.4613;1.2299,.7844,-1.7443;.6378,.042,-1.5032;.9287,1.0982,-2.6034;.735,2.244,.6252;-.1827,2.5762,.4961;.9979,1.9122,-.2542;-1.8741,2.6717,.0249;-2.08,1.7836,-.3197;-2.6196,2.9364,.5707;-1.5384,-1.0204,-.2839;-1.9076,.1459,-1.0115;-.1477,-1.2655,-.6409;-2.3175,-2.1031,-.6229; 0.7855699 0.5572485 0.4665412 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= 1.44D-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 -860.030734749877 -860.030734750 1 8.574111068760e+02 -3.679043747515e+03 1.142172547963e+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. PT43.900S Mon Apr 24 21:55:55 2023 -24.65580 -24.64688 -24.63483 -19.18766 -19.16959 -19.15091 -19.14848 -19.14491 -19.14471 -19.13918 -6.86094 -1.20210 -1.16026 -1.15600 -1.09572 -1.05983 -1.04555 -1.03954 -1.03226 -1.02723 -1.02234 -0.59320 -0.59115 -0.59030 -0.58110 -0.56650 -0.56302 -0.55729 -0.55436 -0.52696 -0.50567 -0.50064 -0.46190 -0.45783 -0.44199 -0.43513 -0.43103 -0.41526 -0.41394 -0.40662 -0.40084 -0.39221 -0.38754 -0.37272 -0.36432 -0.36339 -0.35180 -0.34846 -0.34054 -0.33740 -0.33490 -0.02280 0.00013 0.01315 0.02761 0.04490 0.04964 0.07122 0.07832 0.09321 0.10595 0.10690 0.11063 0.11855 0.12866 0.13512 0.13938 0.14764 0.15032 0.15614 0.16091 0.16813 0.17687 0.18091 0.18789 0.19535 0.20313 0.20704 0.22106 0.22199 0.22678 0.23437 0.23928 0.24517 0.24799 0.25076 0.26458 0.26731 0.27175 0.28069 0.28976 0.29611 0.29799 0.30339 0.31199 0.31459 0.32218 0.32899 0.33127 0.33832 0.35600 0.37669 0.38544 0.38648 0.39229 0.41319 0.42988 0.43977 0.45732 0.46157 0.48293 0.48615 0.49128 0.49859 0.50751 0.51949 0.53979 0.54172 0.55269 0.56127 0.56308 0.56872 0.58101 0.60370 0.61189 0.62086 0.63070 0.64758 0.65618 0.67517 0.77512 0.89385 0.92422 0.94099 0.94623 0.95918 0.97031 0.98584 0.98868 0.99478 0.99769 1.01393 1.02228 1.03800 1.04196 1.04568 1.04930 1.06340 1.07560 1.08415 1.09410 1.10397 1.13171 1.18621 1.22314 1.23055 1.23887 1.25915 1.26677 1.27611 1.29623 1.30392 1.31144 1.33363 1.34981 1.35486 1.36602 1.37399 1.38287 1.39235 1.41346 1.41523 1.42568 1.43369 1.44438 1.45714 1.45808 1.47094 1.48272 1.49418 1.50306 1.51657 1.54185 1.55837 1.56942 1.57563 1.58882 1.60140 1.63720 1.64194 1.66904 1.67352 1.69321 1.71489 1.74924 1.77583 1.78442 1.80306 1.82907 1.86662 1.95894 1.99115 1.99754 2.02469 2.03160 2.05099 2.06078 2.09307 2.15846 2.19229 2.20133 2.23893 2.24783 2.26445 2.29003 2.29308 2.35224 2.38530 2.39989 2.43107 2.44038 2.44560 2.48452 2.51986 2.58684 2.61334 2.63941 2.66659 2.67828 2.70445 2.72773 2.75064 2.77957 2.83651 2.90859 3.05320 3.07582 3.08808 3.09793 3.11629 3.11784 3.13212 3.14258 3.15312 3.16079 3.16794 3.18201 3.20220 3.28399 3.28658 3.29158 3.29809 3.29917 3.33014 3.33475 3.48816 3.52753 3.65620 3.67668 3.69558 3.70651 3.72130 3.78372 3.79815 3.81315 3.82037 3.83165 3.84020 3.85610 3.85817 3.87392 3.87800 3.88667 3.89758 3.91826 3.92213 3.93036 3.95638 3.98606 4.09086 4.22332 4.23485 4.35684 4.63379 4.66884 4.94727 4.95676 4.96959 4.99310 5.01096 5.03078 5.16392 5.26855 5.33739 5.34770 5.36950 5.39837 5.44087 5.55491 5.60762 5.61952 5.62829 5.64580 5.67613 5.72504 5.74916 6.33544 6.35056 6.36632 6.41294 6.44090 6.45454 6.52051 6.62435 6.67608 14.54750 49.84748 49.86342 49.88233 49.89310 49.90991 49.93859 49.94766 66.83495 66.85006 66.86066 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 -0.630804 0.448247 0.471926 0.399781 -0.637758 0.343219 -0.825396 0.448015 0.280803 0.321672 -0.601981 0.268648 -0.614776 0.266285 0.305525 -0.688779 0.396370 0.347120 -0.612787 0.301002 0.279007 0.911861 -0.405891 -0.452009 -0.319297 -0.00000 1.4159 2.7396 0.2655 3.0953 -61.1492 -74.1003 -64.3417 -0.8651 -12.5053 -5.1162 5.3812 -7.5699 2.1887 -0.8651 -12.5053 -5.1162 24.6438 -2.9159 -30.2520 -12.1334 44.8224 14.7812 -7.7267 7.6797 6.2335 -3.3182 -1207.5503 -984.1503 -523.0635 43.9470 -66.0510 -50.1134 12.2594 -35.8876 -32.1576 -396.5448 -348.1709 -239.6757 -15.1981 -66.9522 28.0010 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF25 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0307347 RMSD=2.916e-09 Dipole=0.9614185,0.1282844,-0.736324 Quadrupole=2.0953396,1.2960342,-3.3913739,-10.0654574,4.0281436,-0.4044513 PG=C01 [X(B1F3H14O7)] 0 0.6103395792 2.146726923 0.0680895491 0 0.9597542808 1.8079473726 0.974787758 0 1.0936436126 1.6079515697 -0.6805033047 0 2.0949067402 0.5536058854 2.2197805524 0 3.2570552596 -0.6957120052 1.7413235233 0 2.841208681 -1.2012098355 1.0179998822 0 -1.7214161898 1.1599235667 -0.0031418242 0 -0.3718360784 1.8509852202 0.0324432573 0 4.1845678947 -0.5829303738 1.5159168358 0 -2.5202278856 1.5964641574 0.3040342611 0 1.2901966363 1.1126380048 2.2962707279 0 0.5604858349 0.4823116106 2.3884461987 0 1.5320353874 -1.6807619361 -0.209117433 0 0.6759939362 -1.458440593 0.2123909461 0 1.407888892 -2.537809047 -0.6300777873 0 1.666298215 0.7068636696 -1.7161936094 0 0.9799975873 0.5731619688 -2.4092891619 0 1.7775999962 -0.175017933 -1.3129304954 0 -0.5011325851 0.0849727764 -3.2216444579 0 -1.0600386839 -0.2763762691 -2.5096505462 0 -1.0718565484 0.6268791515 -3.7733764877 0 -1.7658153573 -0.2807066431 0.2578210327 0 -1.5903584406 -0.9930439378 -0.9619046187 0 -0.6063221572 -0.6263767691 1.068856962 0 -2.9261314901 -0.6460547708 0.9014444111 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=checkguess=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:.6103,2.1467,.0681;.9598,1.8079,.9748;1.0936,1.608,-.6805;2.0949,.5536,2.2198;3.2571,-.6957,1.7413;2.8412,-1.2012,1.018;-1.7214,1.1599,-.0031;-.3718,1.851,.0324;4.1846,-.5829,1.5159;-2.5202,1.5965,.304;1.2902,1.1126,2.2963;.5605,.4823,2.3884;1.532,-1.6808,-.2091;.676,-1.4584,.2124;1.4079,-2.5378,-.6301;1.6663,.7069,-1.7162;.98,.5732,-2.4093;1.7776,-.175,-1.3129;-.5011,.085,-3.2216;-1.06,-.2764,-2.5097;-1.0719,.6269,-3.7734;-1.7658,-.2807,.2578;-1.5904,-.993,-.9619;-.6063,-.6264,1.0689;-2.9261,-.6461,.9014; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF2 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 7H2O-BF3/ CONF25 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 819.4560040156 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) -0.0266460895 0.000000 1.029060 0.000000 1.041275 1.672696 0.000000 3.061331 2.100464 3.244352 0.000000 4.228980 3.483314 3.981515 1.772091 0.000000 4.133738 3.549192 3.718909 2.254023 0.975527 0.000000 2.532971 2.926595 2.929865 4.457951 5.592112 5.237865 0.000000 1.026354 1.631870 1.647722 3.542945 4.751294 4.539920 1.516641 0.000000 4.724652 4.050746 4.379274 2.480690 0.961149 1.560386 6.342376 5.374519 0.000000 3.187305 3.550340 3.745599 5.104616 6.379410 6.089477 0.960742 2.180397 7.153510 0.000000 2.548791 1.529367 3.024095 0.982815 2.728851 3.064883 3.789373 2.903864 3.444022 4.326942 0.000000 2.856014 1.978675 3.312065 1.545309 3.012971 3.148661 3.374304 2.879799 3.876857 3.882899 0.968651 0.000000 3.946649 3.728301 3.351123 3.347950 2.783925 1.857343 4.323987 4.019492 3.349165 5.236829 3.760125 3.517120 0.000000 3.608652 3.366164 3.220940 3.176674 3.095362 2.324506 3.556664 3.476007 3.843929 4.422293 3.366043 2.918061 0.979746 0.000000 4.802957 4.654247 4.157959 4.260344 3.526511 2.560676 4.884550 4.782036 4.017062 5.778830 4.680078 4.353241 0.962886 1.552566 0.000000 2.524266 2.992151 1.487463 3.962207 4.056125 3.535106 3.823143 2.919030 4.295555 4.732833 4.050429 4.256914 2.826670 3.064096 3.431373 0.000000 2.958067 3.602372 2.018020 4.761480 4.901287 4.284718 3.664897 3.069584 5.197409 4.545421 4.746530 4.816898 3.197761 3.330621 3.609269 0.984513 0.000000 2.942824 3.136029 2.011651 3.620998 3.433421 2.759995 3.967459 3.245735 3.736611 4.921793 3.862894 3.951410 1.883075 2.277568 2.487118 0.976076 1.548530 0.000000 4.038385 4.765803 3.364547 6.047160 6.274113 5.549783 3.606019 3.704673 6.696743 4.334947 5.891718 5.723463 4.040657 3.944661 4.152056 2.711252 1.758407 2.983858 0.000000 3.912331 4.534896 3.396295 5.745439 6.073214 5.340353 2.963606 3.385488 6.618540 3.681916 5.527192 5.214696 3.739465 3.438109 3.838950 3.004871 2.212134 3.081332 0.974620 0.000000 4.460559 5.297870 3.900995 6.778768 7.134469 6.450680 3.862737 4.058661 7.554486 4.434315 6.531146 6.376010 4.980904 4.825959 5.103402 3.425769 2.464493 3.849186 0.961143 1.553388 0.000000 3.402138 3.507884 3.553025 4.410276 5.253783 4.759188 1.464749 2.556968 6.089434 2.023622 3.928854 3.245526 3.613033 2.711375 3.994405 4.080617 3.921997 3.877399 3.720191 2.856053 4.189969 0.000000 3.970154 4.254339 3.748097 5.108466 5.558171 4.858204 2.360439 3.249927 6.297425 3.028665 4.831894 4.245899 3.284659 2.594594 3.389085 3.750260 3.339858 3.483609 2.730377 1.786160 3.285935 1.423355 0.000000 3.189342 2.896097 3.307925 3.164431 3.922079 3.495495 2.362940 2.695637 4.811900 3.031338 2.850877 2.081333 2.705091 1.752198 3.255303 3.833907 4.006595 3.399959 4.350343 3.624096 5.023405 1.456603 2.286212 0.000000 4.582656 4.596478 4.872545 5.328041 6.240165 5.795170 2.351845 3.676248 7.137479 2.355960 4.776606 3.954856 4.709482 3.756338 4.970717 5.456448 5.263582 5.220194 4.838893 3.905705 5.187740 1.376250 2.318784 2.325926 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:.5565,.2038,2.1009;1.2554,-.473,1.7655;.6686,1.078,1.5464;2.7992,-1.1359,.5048;3.6326,-.2284,-.7688;2.9425,.2403,-1.2745;-1.5937,-.7418,1.1531;-.3503,-.1874,1.8215;4.3767,.3726,-.6741;-2.1804,-1.3529,1.6062;2.1101,-1.5388,1.0782;1.4825,-1.9436,.4613;1.2299,.7844,-1.7443;.6378,.042,-1.5032;.9287,1.0982,-2.6034;.735,2.244,.6252;-.1827,2.5762,.4961;.9979,1.9122,-.2542;-1.8741,2.6717,.0249;-2.08,1.7836,-.3197;-2.6196,2.9364,.5707;-1.5384,-1.0204,-.2839;-1.9076,.1459,-1.0115;-.1477,-1.2655,-.6409;-2.3175,-2.1031,-.6229; 0.7855699 0.5572485 0.4665412 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= 1.44D-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 -860.030734749877 -860.030734750 1 8.574111068760e+02 -3.679043747515e+03 1.142172547963e+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 7.6495 162.08 0.0279 0.000 51 52 0.66275 51 53 -0.14366 -859.749622348 2 Singlet-A 7.7161 160.68 0.0064 0.000 50 52 0.65533 50 53 -0.16057 51 54 0.12191 3 Singlet-A 7.7897 159.16 0.0231 0.000 47 52 -0.13448 49 52 0.63756 49 53 0.12677 49 54 0.12099 4 Singlet-A 8.0064 154.86 0.0535 0.000 48 52 0.64328 51 53 0.14842 5 Singlet-A 8.0981 153.10 0.0421 0.000 45 52 -0.11354 47 52 0.61897 47 53 0.11102 47 54 0.11914 49 52 0.17550 49 53 -0.12456 6 Singlet-A 8.2676 149.96 0.0677 0.000 45 52 0.53450 45 53 0.15024 48 52 -0.11367 49 53 -0.12404 50 52 0.10670 50 53 0.19431 51 53 0.26665 7 Singlet-A 8.2972 149.43 0.0158 0.000 45 52 -0.34887 45 53 -0.10412 49 52 -0.11015 50 52 0.13125 50 53 0.33995 50 54 -0.11886 51 52 0.14195 51 53 0.38120 8 Singlet-A 8.4048 147.52 0.0031 0.000 48 52 0.22586 50 52 0.12652 50 53 0.42487 51 52 -0.10032 51 53 -0.37410 51 54 -0.21769 51 55 0.11152 9 Singlet-A 8.4985 145.89 0.0204 0.000 46 52 0.66943 46 53 -0.18696 10 Singlet-A 8.6234 143.78 0.0033 0.000 47 52 0.19724 49 52 -0.15624 49 53 0.58019 49 55 0.15405 50 53 0.15789 11 Singlet-A 8.6975 142.55 0.0095 0.000 48 53 -0.30772 48 54 -0.10277 50 53 0.24363 50 54 -0.16799 51 52 0.10011 51 53 -0.22543 51 54 0.43841 12 Singlet-A 8.7418 141.83 0.0012 0.000 44 52 0.67792 13 Singlet-A 8.7858 141.12 0.0021 0.000 47 53 -0.14399 48 53 0.25840 49 53 -0.18287 49 55 0.11118 50 54 0.43433 51 54 0.36005 14 Singlet-A 8.8091 140.75 0.0052 0.000 47 53 -0.28952 47 55 -0.15069 48 53 -0.25486 49 52 -0.10069 49 53 -0.15559 49 54 0.42161 49 55 0.16976 50 53 -0.11054 51 54 -0.16117 15 Singlet-A 8.8328 140.37 0.0018 0.000 48 53 0.46190 49 54 0.16495 50 54 -0.44098 51 53 -0.11292 51 54 0.12332 16 Singlet-A 8.9674 138.26 0.0058 0.000 47 52 -0.15047 47 53 0.51658 49 54 0.40436 17 Singlet-A 9.0760 136.61 0.0021 0.000 43 52 -0.16060 46 52 -0.11120 46 53 -0.31627 47 54 -0.11260 48 53 -0.12696 48 54 0.47371 50 54 -0.10406 51 55 0.21017 18 Singlet-A 9.0976 136.28 0.0195 0.000 43 52 0.41437 46 53 -0.15602 47 53 0.17929 47 54 -0.29831 47 55 -0.12204 48 54 -0.13755 49 53 -0.10126 49 54 -0.13635 49 55 0.24294 49 56 -0.10832 19 Singlet-A 9.1070 136.14 0.0093 0.000 46 52 0.15397 46 53 0.54613 46 54 -0.11142 47 54 -0.11087 48 54 0.25822 51 55 0.12882 20 Singlet-A 9.1102 136.09 0.0264 0.000 42 52 -0.10082 43 52 0.47629 47 53 -0.17651 47 54 0.24561 48 54 0.16856 49 53 0.10580 49 55 -0.18892 50 55 -0.15917 PT3374.100S Mon Apr 24 22:02:58 2023 -24.65580 -24.64688 -24.63483 -19.18766 -19.16959 -19.15091 -19.14848 -19.14491 -19.14471 -19.13918 -6.86094 -1.20210 -1.16026 -1.15600 -1.09572 -1.05983 -1.04555 -1.03954 -1.03226 -1.02723 -1.02234 -0.59320 -0.59115 -0.59030 -0.58110 -0.56650 -0.56302 -0.55729 -0.55436 -0.52696 -0.50567 -0.50064 -0.46190 -0.45783 -0.44199 -0.43513 -0.43103 -0.41526 -0.41394 -0.40662 -0.40084 -0.39221 -0.38754 -0.37272 -0.36432 -0.36339 -0.35180 -0.34846 -0.34054 -0.33740 -0.33490 -0.02280 0.00013 0.01315 0.02761 0.04490 0.04964 0.07122 0.07832 0.09321 0.10595 0.10690 0.11063 0.11855 0.12866 0.13512 0.13938 0.14764 0.15032 0.15614 0.16091 0.16813 0.17687 0.18091 0.18789 0.19535 0.20313 0.20704 0.22106 0.22199 0.22678 0.23437 0.23928 0.24517 0.24799 0.25076 0.26458 0.26731 0.27175 0.28069 0.28976 0.29611 0.29799 0.30339 0.31199 0.31459 0.32218 0.32899 0.33127 0.33832 0.35600 0.37669 0.38544 0.38648 0.39229 0.41319 0.42988 0.43977 0.45732 0.46157 0.48293 0.48615 0.49128 0.49859 0.50751 0.51949 0.53979 0.54172 0.55269 0.56127 0.56308 0.56872 0.58101 0.60370 0.61189 0.62086 0.63070 0.64758 0.65618 0.67517 0.77512 0.89385 0.92422 0.94099 0.94623 0.95918 0.97031 0.98584 0.98868 0.99478 0.99769 1.01393 1.02228 1.03800 1.04196 1.04568 1.04930 1.06340 1.07560 1.08415 1.09410 1.10397 1.13171 1.18621 1.22314 1.23055 1.23887 1.25915 1.26677 1.27611 1.29623 1.30392 1.31144 1.33363 1.34981 1.35486 1.36602 1.37399 1.38287 1.39235 1.41346 1.41523 1.42568 1.43369 1.44438 1.45714 1.45808 1.47094 1.48272 1.49418 1.50306 1.51657 1.54185 1.55837 1.56942 1.57563 1.58882 1.60140 1.63720 1.64194 1.66904 1.67352 1.69321 1.71489 1.74924 1.77583 1.78442 1.80306 1.82907 1.86662 1.95894 1.99115 1.99754 2.02469 2.03160 2.05099 2.06078 2.09307 2.15846 2.19229 2.20133 2.23893 2.24783 2.26445 2.29003 2.29308 2.35224 2.38530 2.39989 2.43107 2.44038 2.44560 2.48452 2.51986 2.58684 2.61334 2.63941 2.66659 2.67828 2.70445 2.72773 2.75064 2.77957 2.83651 2.90859 3.05320 3.07582 3.08808 3.09793 3.11629 3.11784 3.13212 3.14258 3.15312 3.16079 3.16794 3.18201 3.20220 3.28399 3.28658 3.29158 3.29809 3.29917 3.33014 3.33475 3.48816 3.52753 3.65620 3.67668 3.69558 3.70651 3.72130 3.78372 3.79815 3.81315 3.82037 3.83165 3.84020 3.85610 3.85817 3.87392 3.87800 3.88667 3.89758 3.91826 3.92213 3.93036 3.95638 3.98606 4.09086 4.22332 4.23485 4.35684 4.63379 4.66884 4.94727 4.95676 4.96959 4.99310 5.01096 5.03078 5.16392 5.26855 5.33739 5.34770 5.36950 5.39837 5.44087 5.55491 5.60762 5.61952 5.62829 5.64580 5.67613 5.72504 5.74916 6.33544 6.35056 6.36632 6.41294 6.44090 6.45454 6.52051 6.62435 6.67608 14.54750 49.84748 49.86342 49.88233 49.89310 49.90991 49.93859 49.94766 66.83495 66.85006 66.86066 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 -0.630804 0.448247 0.471926 0.399781 -0.637758 0.343219 -0.825396 0.448015 0.280803 0.321672 -0.601981 0.268648 -0.614776 0.266285 0.305525 -0.688779 0.396370 0.347120 -0.612787 0.301002 0.279007 0.911861 -0.405891 -0.452009 -0.319297 -0.00000 1.4159 2.7396 0.2655 3.0953 -61.1492 -74.1003 -64.3417 -0.8651 -12.5053 -5.1162 5.3812 -7.5699 2.1887 -0.8651 -12.5053 -5.1162 24.6438 -2.9159 -30.2520 -12.1334 44.8224 14.7812 -7.7267 7.6797 6.2335 -3.3182 -1207.5503 -984.1503 -523.0635 43.9470 -66.0510 -50.1134 12.2594 -35.8876 -32.1576 -396.5448 -348.1709 -239.6757 -15.1981 -66.9522 28.0010 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-BF3/ CONF25 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0307347 RMSD=2.916e-09 PG=C01 [X(B1F3H14O7)] 0 0.6103395792 2.146726923 0.0680895491 0 0.9597542808 1.8079473726 0.974787758 0 1.0936436126 1.6079515697 -0.6805033047 0 2.0949067402 0.5536058854 2.2197805524 0 3.2570552596 -0.6957120052 1.7413235233 0 2.841208681 -1.2012098355 1.0179998822 0 -1.7214161898 1.1599235667 -0.0031418242 0 -0.3718360784 1.8509852202 0.0324432573 0 4.1845678947 -0.5829303738 1.5159168358 0 -2.5202278856 1.5964641574 0.3040342611 0 1.2901966363 1.1126380048 2.2962707279 0 0.5604858349 0.4823116106 2.3884461987 0 1.5320353874 -1.6807619361 -0.209117433 0 0.6759939362 -1.458440593 0.2123909461 0 1.407888892 -2.537809047 -0.6300777873 0 1.666298215 0.7068636696 -1.7161936094 0 0.9799975873 0.5731619688 -2.4092891619 0 1.7775999962 -0.175017933 -1.3129304954 0 -0.5011325851 0.0849727764 -3.2216444579 0 -1.0600386839 -0.2763762691 -2.5096505462 0 -1.0718565484 0.6268791515 -3.7733764877 0 -1.7658153573 -0.2807066431 0.2578210327 0 -1.5903584406 -0.9930439378 -0.9619046187 0 -0.6063221572 -0.6263767691 1.068856962 0 -2.9261314901 -0.6460547708 0.9014444111 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=checkguess=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:.6103,2.1467,.0681;.9598,1.8079,.9748;1.0936,1.608,-.6805;2.0949,.5536,2.2198;3.2571,-.6957,1.7413;2.8412,-1.2012,1.018;-1.7214,1.1599,-.0031;-.3718,1.851,.0324;4.1846,-.5829,1.5159;-2.5202,1.5965,.304;1.2902,1.1126,2.2963;.5605,.4823,2.3884;1.532,-1.6808,-.2091;.676,-1.4584,.2124;1.4079,-2.5378,-.6301;1.6663,.7069,-1.7162;.98,.5732,-2.4093;1.7776,-.175,-1.3129;-.5011,.085,-3.2216;-1.06,-.2764,-2.5097;-1.0719,.6269,-3.7734;-1.7658,-.2807,.2578;-1.5904,-.993,-.9619;-.6063,-.6264,1.0689;-2.9261,-.6461,.9014; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF2 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 7H2O-BF3/ CONF25 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 621 A 555 A 555 792 621 51 51 819.4560040156 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) -0.0266460895 0.000000 1.029060 0.000000 1.041275 1.672696 0.000000 3.061331 2.100464 3.244352 0.000000 4.228980 3.483314 3.981515 1.772091 0.000000 4.133738 3.549192 3.718909 2.254023 0.975527 0.000000 2.532971 2.926595 2.929865 4.457951 5.592112 5.237865 0.000000 1.026354 1.631870 1.647722 3.542945 4.751294 4.539920 1.516641 0.000000 4.724652 4.050746 4.379274 2.480690 0.961149 1.560386 6.342376 5.374519 0.000000 3.187305 3.550340 3.745599 5.104616 6.379410 6.089477 0.960742 2.180397 7.153510 0.000000 2.548791 1.529367 3.024095 0.982815 2.728851 3.064883 3.789373 2.903864 3.444022 4.326942 0.000000 2.856014 1.978675 3.312065 1.545309 3.012971 3.148661 3.374304 2.879799 3.876857 3.882899 0.968651 0.000000 3.946649 3.728301 3.351123 3.347950 2.783925 1.857343 4.323987 4.019492 3.349165 5.236829 3.760125 3.517120 0.000000 3.608652 3.366164 3.220940 3.176674 3.095362 2.324506 3.556664 3.476007 3.843929 4.422293 3.366043 2.918061 0.979746 0.000000 4.802957 4.654247 4.157959 4.260344 3.526511 2.560676 4.884550 4.782036 4.017062 5.778830 4.680078 4.353241 0.962886 1.552566 0.000000 2.524266 2.992151 1.487463 3.962207 4.056125 3.535106 3.823143 2.919030 4.295555 4.732833 4.050429 4.256914 2.826670 3.064096 3.431373 0.000000 2.958067 3.602372 2.018020 4.761480 4.901287 4.284718 3.664897 3.069584 5.197409 4.545421 4.746530 4.816898 3.197761 3.330621 3.609269 0.984513 0.000000 2.942824 3.136029 2.011651 3.620998 3.433421 2.759995 3.967459 3.245735 3.736611 4.921793 3.862894 3.951410 1.883075 2.277568 2.487118 0.976076 1.548530 0.000000 4.038385 4.765803 3.364547 6.047160 6.274113 5.549783 3.606019 3.704673 6.696743 4.334947 5.891718 5.723463 4.040657 3.944661 4.152056 2.711252 1.758407 2.983858 0.000000 3.912331 4.534896 3.396295 5.745439 6.073214 5.340353 2.963606 3.385488 6.618540 3.681916 5.527192 5.214696 3.739465 3.438109 3.838950 3.004871 2.212134 3.081332 0.974620 0.000000 4.460559 5.297870 3.900995 6.778768 7.134469 6.450680 3.862737 4.058661 7.554486 4.434315 6.531146 6.376010 4.980904 4.825959 5.103402 3.425769 2.464493 3.849186 0.961143 1.553388 0.000000 3.402138 3.507884 3.553025 4.410276 5.253783 4.759188 1.464749 2.556968 6.089434 2.023622 3.928854 3.245526 3.613033 2.711375 3.994405 4.080617 3.921997 3.877399 3.720191 2.856053 4.189969 0.000000 3.970154 4.254339 3.748097 5.108466 5.558171 4.858204 2.360439 3.249927 6.297425 3.028665 4.831894 4.245899 3.284659 2.594594 3.389085 3.750260 3.339858 3.483609 2.730377 1.786160 3.285935 1.423355 0.000000 3.189342 2.896097 3.307925 3.164431 3.922079 3.495495 2.362940 2.695637 4.811900 3.031338 2.850877 2.081333 2.705091 1.752198 3.255303 3.833907 4.006595 3.399959 4.350343 3.624096 5.023405 1.456603 2.286212 0.000000 4.582656 4.596478 4.872545 5.328041 6.240165 5.795170 2.351845 3.676248 7.137479 2.355960 4.776606 3.954856 4.709482 3.756338 4.970717 5.456448 5.263582 5.220194 4.838893 3.905705 5.187740 1.376250 2.318784 2.325926 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:.5565,.2038,2.1009;1.2554,-.473,1.7655;.6686,1.078,1.5464;2.7992,-1.1359,.5048;3.6326,-.2284,-.7688;2.9425,.2403,-1.2745;-1.5937,-.7418,1.1531;-.3503,-.1874,1.8215;4.3767,.3726,-.6741;-2.1804,-1.3529,1.6062;2.1101,-1.5388,1.0782;1.4825,-1.9436,.4613;1.2299,.7844,-1.7443;.6378,.042,-1.5032;.9287,1.0982,-2.6034;.735,2.244,.6252;-.1827,2.5762,.4961;.9979,1.9122,-.2542;-1.8741,2.6717,.0249;-2.08,1.7836,-.3197;-2.6196,2.9364,.5707;-1.5384,-1.0204,-.2839;-1.9076,.1459,-1.0115;-.1477,-1.2655,-.6409;-2.3175,-2.1031,-.6229; 0.7855699 0.5572485 0.4665412 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 555 RedAO= T EigKep= 4.43D-05 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 621 621 621 621 621 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.036283781584 -860.074569291198 -0.038285509615 -860.074766855970 -0.000197564771 -860.075053724037 -0.000286868067 -860.075069725634 -0.000016001597 -860.075070965979 -0.000001240345 -860.075071038677 -0.000000072698 -860.075071052211 -0.000000013534 -860.075071052220 -0.000000000009 -860.075071052300 -0.000000000080 -860.075071052 10 8.572780964998e+02 -3.679273634979e+03 1.142491109501e+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. PT1468.700S Mon Apr 24 22:06:02 2023 -24.65218 -24.64338 -24.63202 -19.18574 -19.16698 -19.15019 -19.14806 -19.14369 -19.14289 -19.13515 -6.84911 -1.19686 -1.15579 -1.15141 -1.09272 -1.05654 -1.04349 -1.03669 -1.03015 -1.02410 -1.01784 -0.58901 -0.58840 -0.58670 -0.57725 -0.56400 -0.55944 -0.55530 -0.55175 -0.52252 -0.50128 -0.49627 -0.46000 -0.45612 -0.44056 -0.43361 -0.42875 -0.41294 -0.41198 -0.40518 -0.40015 -0.39020 -0.38549 -0.37068 -0.36246 -0.36085 -0.35160 -0.34754 -0.34050 -0.33587 -0.33325 -0.02201 0.00041 0.01327 0.02729 0.04435 0.04874 0.07026 0.07746 0.09207 0.10380 0.10590 0.11001 0.11748 0.12751 0.13433 0.13881 0.14648 0.14706 0.15446 0.15836 0.16642 0.17399 0.17759 0.18278 0.19181 0.19936 0.20386 0.21813 0.21873 0.22215 0.23106 0.23328 0.23782 0.24512 0.24836 0.25327 0.25991 0.26490 0.27441 0.27819 0.28155 0.29190 0.29573 0.30252 0.30704 0.31437 0.31968 0.32274 0.32771 0.34986 0.36700 0.37232 0.37414 0.38478 0.39081 0.40155 0.41363 0.42075 0.43058 0.44721 0.45071 0.46202 0.46697 0.47850 0.49262 0.49436 0.49567 0.50633 0.51016 0.52042 0.52502 0.53280 0.53772 0.55076 0.56613 0.56881 0.58358 0.58544 0.59419 0.60258 0.62231 0.62546 0.63875 0.64933 0.65319 0.66841 0.67515 0.69776 0.70602 0.71685 0.72462 0.74154 0.74944 0.76235 0.78046 0.80126 0.80242 0.81277 0.83631 0.84838 0.85755 0.86879 0.87143 0.87454 0.88048 0.89813 0.90234 0.90902 0.91707 0.91905 0.93653 0.94365 0.94583 0.95199 0.95944 0.96844 0.97340 0.98206 0.99236 1.00660 1.01529 1.02906 1.03879 1.04672 1.05151 1.06161 1.07046 1.08353 1.08503 1.09467 1.10054 1.10772 1.11854 1.13116 1.14396 1.15759 1.16856 1.17050 1.19202 1.19618 1.20533 1.21524 1.22314 1.22700 1.23358 1.23955 1.25025 1.26266 1.27034 1.27785 1.28853 1.30029 1.31299 1.31629 1.32776 1.34084 1.34908 1.35388 1.35528 1.36139 1.36590 1.38511 1.39396 1.40250 1.41281 1.43030 1.43774 1.45086 1.45932 1.47681 1.48595 1.48906 1.50263 1.51255 1.52540 1.52992 1.53539 1.54624 1.55753 1.56797 1.58254 1.58945 1.60583 1.61283 1.64069 1.64426 1.65339 1.67257 1.68745 1.70867 1.72240 1.72970 1.73632 1.75415 1.76765 1.78055 1.79436 1.81688 1.84612 1.85535 1.86488 1.89373 1.93732 1.95081 1.96892 1.99044 2.02039 2.04295 2.07175 2.08967 2.11094 2.13878 2.16199 2.18071 2.20568 2.25300 2.26000 2.30464 2.32621 2.34054 2.36225 2.43971 2.52985 2.54816 2.56677 2.62216 2.65944 2.67867 2.70360 2.71510 2.73347 2.74924 2.76708 2.78440 2.81631 2.84194 2.87125 2.88621 2.92648 2.95200 2.97747 3.01168 3.01807 3.05587 3.11114 3.13217 3.16451 3.16881 3.18454 3.21431 3.23618 3.25237 3.27497 3.28920 3.30305 3.32560 3.34485 3.35312 3.35754 3.36281 3.37953 3.39234 3.40225 3.41043 3.41532 3.42654 3.44857 3.45227 3.46871 3.47844 3.48749 3.50068 3.50874 3.51837 3.53558 3.54351 3.56895 3.60174 3.62786 3.70300 3.73213 3.76674 3.77896 3.84476 3.86708 3.90531 3.93647 3.98241 3.99495 4.02352 4.04708 4.06999 4.08914 4.11107 4.11922 4.15109 4.17511 4.18243 4.19663 4.21590 4.23319 4.25800 4.28175 4.30456 4.32319 4.33165 4.35964 4.36583 4.40149 4.59905 4.60835 4.61835 4.62486 4.63936 4.67164 4.67634 4.68042 4.69031 4.70136 4.71373 4.73296 4.73743 4.76219 4.79038 4.80084 4.81097 4.82981 4.83298 4.84955 4.85985 4.89081 4.90265 4.92897 4.94533 4.96222 4.96996 4.99800 5.01826 5.04262 5.06354 5.06525 5.08113 5.09328 5.09500 5.12787 5.13354 5.14184 5.15837 5.16037 5.17479 5.18865 5.19737 5.22881 5.23775 5.24698 5.25945 5.27553 5.29631 5.30611 5.31837 5.32685 5.33732 5.34869 5.35974 5.37423 5.39429 5.39760 5.42007 5.42503 5.44251 5.45584 5.46000 5.46340 5.47402 5.49814 5.52841 5.53693 5.55807 5.57148 5.58113 5.58316 5.59664 5.61124 5.62340 5.63289 5.65047 5.67715 5.73504 5.73594 5.75698 5.76942 5.77600 5.79371 5.79407 5.83761 5.88487 5.91253 5.93996 6.07109 6.40707 6.47068 6.48965 6.50800 6.56761 6.60575 6.65908 6.66211 6.66374 6.68560 6.69676 6.70018 6.72572 6.73057 6.74236 6.80094 6.83752 6.86595 6.87153 6.91374 6.94821 6.95757 6.96795 6.97828 6.99248 6.99998 7.00088 7.01677 7.02702 7.05768 7.06429 7.09835 7.11973 7.13626 7.18850 7.24364 7.32985 7.36769 7.40577 7.45533 7.47000 7.68430 8.00408 8.07315 14.33329 14.34360 14.34949 14.37798 14.38535 14.38758 14.39393 14.40003 14.40515 14.41278 14.42173 14.42713 14.43731 14.44648 14.45080 14.46014 14.46147 14.46608 14.47771 14.48823 14.54605 14.64244 14.65010 14.65515 14.65988 14.66633 14.66919 14.82441 14.86209 14.96566 15.04058 15.04558 15.04793 15.05728 15.06724 16.01900 19.35181 19.36753 19.36948 19.37723 19.39971 19.40292 19.41892 19.44740 19.47569 19.49579 19.52366 19.57501 19.58263 19.62008 19.64833 49.97022 49.99778 50.01342 50.01634 50.04187 50.06112 50.16415 66.98994 67.06360 67.09311 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 -0.824986 0.552345 0.570189 0.401458 -0.612269 0.352864 -0.814442 0.545066 0.236175 0.236335 -0.654604 0.270908 -0.593754 0.309592 0.266211 -0.702836 0.391016 0.325038 -0.603200 0.341655 0.232410 1.027489 -0.446023 -0.426857 -0.379782 -0.00000 1.6182 2.7016 0.3488 3.1684 -60.8471 -73.0527 -63.6746 -1.1590 -11.8021 -4.9532 5.0110 -7.1945 2.1835 -1.1590 -11.8021 -4.9532 26.4539 -1.3855 -28.4651 -11.1449 42.5851 14.6858 -7.0676 7.4818 6.2742 -3.2840 -1204.8396 -972.5980 -518.5948 39.1526 -62.6242 -50.6565 12.3055 -32.3261 -31.5541 -393.7320 -345.7770 -237.6195 -14.3189 -63.8126 26.7903 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 24-Apr-2023 0 Single Point 7H2O-BF3/ CONF25 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0750711 RMSD=2.380e-09 Dipole=1.0264792,0.1616833,-0.6885283 Quadrupole=1.7346204,1.3076117,-3.0422321,-9.5461517,3.9568984,-0.2959195 PG=C01 [X(B1F3H14O7)] 0 0.6103395792 2.146726923 0.0680895491 0 0.9597542808 1.8079473726 0.974787758 0 1.0936436126 1.6079515697 -0.6805033047 0 2.0949067402 0.5536058854 2.2197805524 0 3.2570552596 -0.6957120052 1.7413235233 0 2.841208681 -1.2012098355 1.0179998822 0 -1.7214161898 1.1599235667 -0.0031418242 0 -0.3718360784 1.8509852202 0.0324432573 0 4.1845678947 -0.5829303738 1.5159168358 0 -2.5202278856 1.5964641574 0.3040342611 0 1.2901966363 1.1126380048 2.2962707279 0 0.5604858349 0.4823116106 2.3884461987 0 1.5320353874 -1.6807619361 -0.209117433 0 0.6759939362 -1.458440593 0.2123909461 0 1.407888892 -2.537809047 -0.6300777873 0 1.666298215 0.7068636696 -1.7161936094 0 0.9799975873 0.5731619688 -2.4092891619 0 1.7775999962 -0.175017933 -1.3129304954 0 -0.5011325851 0.0849727764 -3.2216444579 0 -1.0600386839 -0.2763762691 -2.5096505462 0 -1.0718565484 0.6268791515 -3.7733764877 0 -1.7658153573 -0.2807066431 0.2578210327 0 -1.5903584406 -0.9930439378 -0.9619046187 0 -0.6063221572 -0.6263767691 1.068856962 0 -2.9261314901 -0.6460547708 0.9014444111