Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-BF3/ CONF98 gas EM64L-G16RevC.01 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 25 25 51 51 326 (5D, 7F) 6-311+G(d,p) 69 69 C1[X(BF3H14O7)] C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 179.80200959999996 0 1 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3073,1.6552,1.6118;1.2116,1.1211,1.6481;.3634,2.3868,.8894;1.9722,-.6749,1.8644;-.4242,2.3459,-2.4504;.2904,1.8761,-2.8868;-1.2181,-.2054,.821;-.3902,.967,1.3227;-1.0399,1.6448,-2.178;-2.1449,-.2302,1.073;2.343,.229,1.6364;2.6509,.1528,.7292;1.1366,-2.038,2.1277;.2204,-1.749,2.1794;1.1482,-2.6404,1.3528;.458,3.3864,-.2052;-.0039,4.2135,-.0545;.1386,3.0305,-1.0784;.8946,-3.5143,-.1689;.0337,-3.1675,-.441;1.4984,-3.1841,-.8372;-1.0233,-.5674,-.5922;-1.3609,-1.908,-.8149;-1.8412,.2381,-1.4183;.3195,-.348,-.8991; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071820/Gau-26232.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071820/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF98/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/ CONF98 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 1 1 1 2 3 4 4 5 5 5 7 7 7 9 11 13 13 15 16 16 19 19 20 22 22 22 2 3 8 11 16 11 13 6 9 18 8 10 22 24 12 14 15 19 17 18 20 21 23 23 24 25 1.051 1.0297 1.0215 1.4408 1.4853 1.0032 1.6204 0.9602 0.972 1.6334 1.5204 0.9608 1.4718 1.7883 0.9611 0.962 0.9816 1.773 0.9592 0.9956 0.9673 0.9593 1.916 1.4002 1.4143 1.3948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 6 9 8 8 10 2 2 4 4 4 14 3 3 17 15 15 20 19 7 7 7 23 23 24 20 9 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 20 22 22 22 22 22 22 23 24 3 8 8 9 18 18 10 22 22 4 12 12 14 15 15 17 18 18 20 21 21 23 23 24 25 24 25 25 22 22 109.7814 104.7663 108.502 104.2366 109.2914 106.5695 117.2978 115.7511 111.9072 105.4135 107.9554 105.1589 104.3078 112.448 103.7705 115.7115 112.6677 106.9509 101.0697 109.7666 103.9302 159.8011 110.8719 110.1379 107.4547 108.2398 110.348 109.7909 115.0149 115.9166 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 1 1 11 1 5 13 5 1 1 11 1 5 13 5 2 3 4 8 9 15 18 2 3 4 8 9 15 18 11 16 13 7 24 19 16 11 16 13 7 24 19 16 6 22 7 4 1 5 4 6 22 7 4 1 5 4 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 177.7278 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.4811 170.2171 170.8679 168.5025 170.1476 176.473 188.03 181.7023 179.8354 184.2925 188.1137 186.7793 182.6991 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 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 6 18 2 2 12 12 8 8 8 10 10 10 4 4 14 14 15 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 11 11 11 11 7 7 7 7 7 7 13 13 13 13 19 19 20 22 22 22 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 24 24 13 13 13 13 22 22 22 22 22 22 19 19 19 19 20 20 23 23 23 23 24 24 24 10 22 10 22 4 12 4 12 17 18 17 18 3 17 3 17 22 22 14 15 14 15 23 24 25 23 24 25 20 21 20 21 23 23 22 20 20 20 9 9 9 149.4031 -72.7703 -95.7685 42.0582 -144.6303 -34.1433 -29.929 80.5579 -146.1394 90.3603 100.9083 -22.5919 -86.0829 146.5726 25.2842 -102.0603 56.4035 -55.6757 1.3257 111.236 -110.4174 -0.5071 155.7308 -84.4933 35.0673 -66.2993 53.4766 173.0372 -94.1953 13.424 14.1828 121.8021 46.6396 -67.1618 1.0928 -84.5767 154.5187 34.3567 98.3896 -140.2513 -19.7415 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 508 337 811.1494877227 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= 1.61D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 41 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00144 0.00195 0.00260 0.00405 0.00589 0.00682 0.00783 0.00940 0.01075 0.01477 0.01886 0.02007 0.02262 0.02371 0.02607 0.02778 0.03058 0.03144 0.03328 0.03599 0.03926 0.04168 0.04558 0.04841 0.05651 0.05751 0.06392 0.06638 0.06928 0.07632 0.07790 0.08259 0.08554 0.08805 0.09191 0.09304 0.10008 0.10502 0.10740 0.11344 0.11618 0.11671 0.11876 0.12616 0.13424 0.14487 0.14685 0.15080 0.18873 0.21156 0.33648 0.36869 0.39185 0.40685 0.42967 0.43820 0.44064 0.46595 0.47582 0.50568 0.52006 0.54017 0.54838 0.55272 0.55551 0.55678 0.56191 0.56943 -1.10385916e-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 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 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 2.00829 1.92596 1.91389 2.71156 2.89947 1.88719 3.18454 1.81837 1.84465 3.15331 2.99673 1.81931 2.79353 3.33778 1.82858 1.83332 1.84776 3.47992 1.81682 1.87737 1.83664 1.81595 3.47425 2.66002 2.68455 2.66206 1.92611 1.80504 1.89130 1.84231 2.04078 1.89981 2.08454 1.97295 1.93828 1.79415 1.79730 1.80386 1.76533 1.98136 1.80640 2.12656 1.98961 1.88018 1.78343 2.27670 1.86028 2.81248 1.93530 1.91905 1.87113 1.90132 1.92733 1.90955 2.18814 2.06249 3.08878 3.06654 2.83177 2.90589 2.96180 2.80070 3.04584 3.33297 3.16840 3.14379 3.23392 3.15386 3.32339 3.21030 2.75176 -1.15270 -1.54323 0.83550 -2.72935 -0.88523 -0.75036 1.09376 -2.49586 1.48920 1.84873 -0.44940 -1.79254 2.09814 0.26954 -2.12296 1.31676 -0.84713 0.49468 2.36521 -1.31746 0.55307 2.68164 -1.49781 0.57654 -1.20361 0.90012 2.97447 -1.32520 0.75351 0.45581 2.53452 -0.18722 -2.61640 0.67678 -1.24355 2.92542 0.82791 1.71175 -2.44731 -0.33886 -0.00003 0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00003 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -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 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00008 0.00006 -0.00003 -0.00029 -0.00006 0.00060 0.00001 -0.00002 0.00028 -0.00045 -0.00000 0.00006 0.00048 -0.00002 -0.00000 -0.00001 0.00006 0.00001 -0.00002 -0.00001 0.00000 0.00014 -0.00009 -0.00004 0.00009 0.00009 0.00013 0.00003 -0.00002 -0.00028 0.00013 0.00037 -0.00046 -0.00000 -0.00044 0.00015 0.00003 0.00015 -0.00067 0.00002 -0.00030 -0.00014 -0.00002 0.00005 0.00024 0.00000 -0.00020 0.00005 -0.00005 -0.00005 0.00008 -0.00004 0.00001 0.00000 0.00015 0.00012 0.00015 -0.00001 0.00028 -0.00052 0.00008 -0.00008 0.00007 -0.00007 -0.00003 -0.00019 0.00004 -0.00001 -0.00030 0.00032 0.00011 0.00059 0.00038 -0.00038 -0.00043 -0.00023 -0.00027 -0.00026 0.00031 -0.00052 0.00004 0.00038 0.00088 0.00025 0.00075 -0.00042 -0.00001 0.00021 0.00015 0.00014 0.00008 -0.00053 -0.00044 -0.00048 -0.00046 -0.00036 -0.00041 0.00019 0.00049 0.00032 0.00062 -0.00179 -0.00212 0.00173 0.00010 0.00008 0.00004 0.00030 0.00037 0.00038 -0.00008 0.00001 0.00001 0.00024 0.00000 -0.00002 0.00010 -0.00000 0.00000 -0.00011 0.00002 -0.00001 0.00005 -0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00000 0.00001 0.00000 -0.00000 0.00019 0.00003 -0.00002 -0.00010 -0.00014 -0.00001 -0.00003 -0.00006 -0.00012 -0.00019 -0.00018 0.00017 0.00010 0.00001 0.00001 0.00005 0.00014 -0.00003 -0.00003 -0.00010 0.00010 0.00002 0.00002 -0.00005 0.00003 0.00001 -0.00006 0.00003 -0.00000 -0.00001 0.00004 0.00000 -0.00009 -0.00014 -0.00016 -0.00007 -0.00003 -0.00006 0.00020 -0.00004 0.00019 -0.00007 0.00007 0.00010 0.00004 0.00023 0.00018 0.00028 -0.00021 -0.00002 -0.00040 -0.00021 0.00011 0.00017 0.00000 0.00006 -0.00028 -0.00032 -0.00015 -0.00020 0.00048 0.00063 0.00023 0.00038 -0.00042 -0.00013 0.00015 0.00018 0.00015 0.00018 0.00015 0.00012 0.00014 0.00016 0.00013 0.00015 -0.00005 -0.00003 0.00006 0.00007 -0.00008 -0.00004 0.00023 -0.00021 -0.00020 -0.00022 -0.00001 -0.00008 -0.00003 -0.00009 0.00009 0.00007 0.00021 -0.00029 -0.00008 0.00070 0.00001 -0.00002 0.00017 -0.00044 -0.00001 0.00011 0.00048 -0.00003 0.00000 -0.00000 0.00009 0.00001 -0.00001 -0.00001 0.00000 0.00032 -0.00006 -0.00005 -0.00002 -0.00005 0.00012 0.00001 -0.00007 -0.00040 -0.00006 0.00019 -0.00029 0.00010 -0.00043 0.00015 0.00008 0.00030 -0.00071 -0.00002 -0.00040 -0.00005 -0.00001 0.00007 0.00018 0.00003 -0.00019 -0.00001 -0.00002 -0.00005 0.00007 0.00000 0.00001 -0.00009 0.00001 -0.00003 0.00008 -0.00004 0.00022 -0.00032 0.00004 0.00010 -0.00000 0.00000 0.00006 -0.00015 0.00027 0.00017 -0.00002 0.00011 0.00009 0.00019 0.00017 -0.00027 -0.00026 -0.00022 -0.00022 -0.00053 -0.00001 -0.00068 -0.00016 0.00086 0.00150 0.00048 0.00113 -0.00085 -0.00015 0.00036 0.00034 0.00028 0.00026 -0.00038 -0.00032 -0.00034 -0.00029 -0.00023 -0.00025 0.00015 0.00046 0.00038 0.00070 -0.00187 -0.00216 0.00197 -0.00010 -0.00011 -0.00018 0.00028 0.00029 0.00035 2.00820 1.92604 1.91397 2.71177 2.89918 1.88711 3.18523 1.81838 1.84463 3.15348 2.99630 1.81930 2.79364 3.33826 1.82855 1.83332 1.84776 3.48001 1.81682 1.87736 1.83663 1.81596 3.47458 2.65996 2.68450 2.66205 1.92606 1.80516 1.89130 1.84224 2.04038 1.89975 2.08473 1.97266 1.93838 1.79372 1.79746 1.80394 1.76562 1.98065 1.80638 2.12616 1.98956 1.88017 1.78350 2.27689 1.86031 2.81229 1.93529 1.91902 1.87108 1.90138 1.92734 1.90957 2.18805 2.06250 3.08875 3.06663 2.83173 2.90611 2.96148 2.80074 3.04594 3.33297 3.16840 3.14386 3.23377 3.15413 3.32356 3.21028 2.75187 -1.15261 -1.54304 0.83567 -2.72962 -0.88549 -0.75058 1.09354 -2.49639 1.48919 1.84805 -0.44955 -1.79169 2.09964 0.27002 -2.12183 1.31591 -0.84728 0.49504 2.36555 -1.31718 0.55333 2.68126 -1.49813 0.57619 -1.20390 0.89989 2.97422 -1.32505 0.75397 0.45619 2.53521 -0.18908 -2.61856 0.67875 -1.24365 2.92531 0.82773 1.71203 -2.44702 -0.33851 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000008 0.001013 0.000393 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.268468e-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 1 1 1 2 3 4 4 5 5 5 7 7 7 9 11 13 13 15 16 16 19 19 20 22 22 22 2 3 8 11 16 11 13 6 9 18 8 10 22 24 12 14 15 19 17 18 20 21 23 23 24 25 1.0627 1.0192 1.0128 1.4349 1.5343 0.9987 1.6852 0.9622 0.9761 1.6687 1.5858 0.9627 1.4783 1.7663 0.9676 0.9701 0.9778 1.8415 0.9614 0.9935 0.9719 0.961 1.8385 1.4076 1.4206 1.4087 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 6 6 9 8 8 10 2 2 4 4 4 14 3 3 17 15 15 20 19 7 7 7 23 23 24 20 9 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 20 22 22 22 22 22 22 23 24 3 8 8 9 18 18 10 22 22 4 12 12 14 15 15 17 18 18 20 21 21 23 23 24 25 24 25 25 22 22 110.3578 103.4214 108.3633 105.5566 116.928 108.8509 119.4356 113.0415 111.0554 102.797 102.9779 103.3535 101.1458 113.5236 103.4992 121.8426 113.9963 107.7263 102.1831 130.4454 106.5862 161.1434 110.8847 109.9532 107.2079 108.9373 110.428 109.4094 125.3713 118.1718 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 1 1 11 1 5 13 5 1 1 11 1 5 13 2 3 4 8 9 15 18 2 3 4 8 9 15 11 16 13 7 24 19 16 11 16 13 7 24 19 6 22 7 4 1 5 4 6 22 7 4 1 5 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 176.9739 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 175.6999 162.2485 166.4955 169.6986 160.4684 174.5138 190.9653 181.536 180.1261 185.2899 180.703 190.4159 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 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 6 18 2 2 12 12 8 8 8 10 10 10 4 4 14 14 15 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 11 11 11 11 7 7 7 7 7 7 13 13 13 13 19 19 20 22 22 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 24 24 13 13 13 13 22 22 22 22 22 22 19 19 19 19 20 20 23 23 23 23 24 24 10 22 10 22 4 12 4 12 17 18 17 18 3 17 3 17 22 22 14 15 14 15 23 24 25 23 24 25 20 21 20 21 23 23 22 20 20 20 9 9 157.6643 -66.0448 -88.4204 47.8705 -156.3802 -50.7201 -42.9923 62.6678 -143.0021 85.3248 105.9245 -25.7486 -102.7052 120.2147 15.4437 -121.6364 75.4447 -48.5371 28.3432 135.5165 -75.4849 31.6884 153.6468 -85.8185 33.033 -68.9615 51.5732 170.4247 -75.9281 43.1729 26.1162 145.2172 -10.7267 -149.9086 38.7767 -71.25 167.6145 47.4357 98.076 -140.2208 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0257786445 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:.3073,1.6552,1.6118;1.2116,1.1211,1.6481;.3634,2.3868,.8894;1.9721,-.6749,1.8644;-.4242,2.3459,-2.4504;.2904,1.8761,-2.8868;-1.2181,-.2054,.821;-.3902,.967,1.3227;-1.0399,1.6448,-2.178;-2.1449,-.2302,1.073;2.3429,.229,1.6364;2.6508,.1528,.7292;1.1366,-2.038,2.1277;.2204,-1.749,2.1794;1.1482,-2.6404,1.3528;.458,3.3864,-.2052;-.0039,4.2135,-.0545;.1386,3.0305,-1.0784;.8946,-3.5143,-.1689;.0337,-3.1675,-.441;1.4984,-3.1841,-.8372;-1.0233,-.5674,-.5922;-1.3609,-1.908,-.8149;-1.8412,.2381,-1.4183;.3195,-.348,-.8991; 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0.9039808 0.5281315 0.3926160 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= 1.45D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 -1.29464210e+00 4.34323734e-01 -1.38605823e-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 0.000673908 0.001433494 0.000755378 -0.001647226 0.001248967 0.000040032 0.000078361 -0.002033866 0.002071172 0.000954746 -0.000223212 -0.000267398 0.000582630 0.002864219 0.000756808 0.002008073 -0.001387411 -0.002629304 0.000830655 0.000137997 0.003939535 -0.000107608 -0.000757151 -0.000811960 -0.002779662 -0.003489040 0.000630179 -0.001519410 -0.000690778 -0.000562895 0.001386709 0.000071064 0.001804339 0.001501901 -0.000293271 -0.002482980 0.001828856 0.000319977 0.002113535 -0.004152202 0.001151147 -0.000258099 -0.000057820 -0.002245441 -0.000995438 0.000948399 0.000144039 0.000802563 -0.000516349 0.003530280 0.000023686 -0.000652856 0.000298556 -0.001720031 0.001526477 -0.001221953 0.003397566 -0.004825229 0.002013146 -0.002054755 0.002354667 0.000214569 -0.003153851 -0.003821132 -0.001173838 0.002356781 -0.000059762 -0.007843664 0.000603113 -0.002943506 0.005468829 -0.003412548 0.008407380 0.002463343 -0.000945429 0.008407380 0.002359294 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.027279151979 -860.027281883195 -0.000002731216 -860.027281865127 0.000000018068 -860.027281924005 -0.000000058878 -860.027281924543 -0.000000000538 -860.027281924607 -0.000000000064 -860.027281924643 -0.000000000036 -860.027281925 7 8.574108899394e+02 -3.663016396540e+03 1.134204564010e+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) PT18893.500S Tue Apr 25 02:04:18 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 -0.717958 0.486414 0.512214 0.433574 -0.583520 0.256566 -0.813937 0.459838 0.312904 0.294203 -0.632864 0.255824 -0.668219 0.265326 0.432704 -0.727292 0.288050 0.460669 -0.567550 0.294228 0.249466 0.903823 -0.396739 -0.389079 -0.408647 -0.00000 -24.65153 -24.65024 -24.64786 -19.19413 -19.15964 -19.15134 -19.15052 -19.14969 -19.13538 -19.12407 -6.86654 -1.20655 -1.16345 -1.16231 -1.10161 -1.05277 -1.04243 -1.03495 -1.03184 -1.02636 -1.00927 -0.60875 -0.59046 -0.58891 -0.57620 -0.56565 -0.55736 -0.55345 -0.53921 -0.52633 -0.51028 -0.50641 -0.46981 -0.44666 -0.43891 -0.43627 -0.42261 -0.41991 -0.41478 -0.40671 -0.39932 -0.39220 -0.38347 -0.37660 -0.37504 -0.36057 -0.34888 -0.34702 -0.34437 -0.33182 -0.31753 -0.02197 0.00147 0.00957 0.02365 0.03765 0.06199 0.07860 0.08360 0.08762 0.09607 0.11158 0.11733 0.12006 0.12981 0.13780 0.14083 0.15100 0.15560 0.15793 0.16313 0.16786 0.17648 0.18377 0.18788 0.19835 0.20630 0.20974 0.21528 0.21645 0.22861 0.23380 0.23889 0.24369 0.24669 0.25060 0.25985 0.26561 0.27347 0.27657 0.27988 0.28962 0.29236 0.29988 0.30751 0.31032 0.31777 0.32545 0.32932 0.34102 0.35641 0.36069 0.36983 0.38664 0.39142 0.41773 0.43538 0.45206 0.45727 0.47361 0.47875 0.49254 0.49662 0.50378 0.50840 0.51449 0.52722 0.53731 0.54288 0.55371 0.56757 0.57730 0.58756 0.60084 0.60821 0.62048 0.62928 0.63855 0.64646 0.68009 0.75952 0.91777 0.92848 0.93179 0.94672 0.95346 0.96566 0.97152 0.97905 0.98641 0.99485 1.00005 1.01200 1.02129 1.04076 1.04842 1.05580 1.06663 1.07912 1.09117 1.10283 1.11126 1.13824 1.18524 1.20518 1.22641 1.23668 1.25237 1.25873 1.26772 1.27749 1.29413 1.30931 1.32735 1.33891 1.35240 1.36160 1.37529 1.37989 1.38759 1.39217 1.39964 1.40832 1.41563 1.42686 1.44440 1.46492 1.46978 1.47999 1.49185 1.50256 1.52033 1.54208 1.55282 1.56401 1.57557 1.60447 1.62649 1.63559 1.65113 1.66851 1.68950 1.70877 1.71800 1.73631 1.75214 1.76243 1.82019 1.82600 1.86917 1.92037 1.99624 1.99979 2.00137 2.01645 2.01997 2.06795 2.09835 2.11605 2.16368 2.20830 2.23382 2.26363 2.27755 2.29763 2.30125 2.35342 2.35779 2.37099 2.42248 2.44493 2.45486 2.48285 2.53004 2.60759 2.63909 2.66772 2.67372 2.68278 2.71108 2.71189 2.76570 2.77299 2.83019 2.89865 3.06318 3.08308 3.08685 3.09985 3.11307 3.11813 3.13786 3.15303 3.16106 3.16526 3.18585 3.19400 3.20249 3.25167 3.26348 3.28738 3.30821 3.31172 3.32908 3.36420 3.49002 3.50515 3.65746 3.66385 3.69940 3.71010 3.71885 3.77915 3.79908 3.80792 3.81763 3.82793 3.83040 3.84316 3.86146 3.87394 3.88537 3.88861 3.90580 3.90845 3.91534 3.92930 3.95947 3.96507 4.08686 4.22577 4.24613 4.35731 4.64480 4.66536 4.93276 4.96775 4.97284 4.98864 5.02970 5.06183 5.12675 5.29375 5.33938 5.36151 5.36963 5.39234 5.42298 5.53464 5.60606 5.63040 5.63761 5.64926 5.68542 5.69844 5.77175 6.32715 6.33921 6.38302 6.40414 6.43943 6.48332 6.49195 6.60921 6.69057 14.54552 49.84479 49.86755 49.87076 49.89839 49.90395 49.92515 49.96175 66.82296 66.85196 66.85740 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 -0.668570 0.459237 0.515398 0.385667 -0.608973 0.268289 -0.840596 0.421394 0.314958 0.301949 -0.557375 0.258076 -0.663186 0.293609 0.395319 -0.722666 0.293785 0.443515 -0.606366 0.287777 0.274240 0.968644 -0.378358 -0.383853 -0.451913 -0.00000 -1.17844102e+00 -6.59092133e-02 -2.29539044e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9953 -0.1675 -0.5834 3.0562 -61.1713 -79.8976 -57.4130 -6.9615 -6.3317 4.4866 4.9893 -13.7369 8.7476 -6.9615 -6.3317 4.4866 -54.5804 -20.5521 -1.4724 -11.0707 2.4642 -29.9615 3.4380 -19.6237 -5.9834 -10.1715 -1743.1124 -1085.7003 -238.1361 -158.4084 -174.1351 -31.5283 36.1912 4.3165 4.1671 -500.3525 -287.9087 -217.8860 61.0731 -6.3679 1.8726 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0272819 3.634E-9 1.601E-5 -1.8481512,5.9195583,-4.0714071,-4.228195,-9.0663852,3.5586049 C01 [X(B1F3H14O7)] -0.0153102 1.0942145 -0.4982126 0.000020767 -0.000021023 0.000014906 -0.000039366 0.000025466 0.000010027 0.000003834 0.000017458 -0.000010608 0.000022045 0.000035698 -0.000012541 -0.000014655 0.000008045 -0.000014459 0.000011564 -0.000001660 0.000005599 -0.000005938 -0.000001822 0.000011754 -0.000016760 -0.000008397 -0.000005800 0.000008681 0.000005005 0.000005946 0.000005636 0.000005886 0.000010739 0.000012809 -0.000034889 -0.000027669 0.000003956 0.000002314 0.000014097 -0.000024068 -0.000009808 0.000023001 -0.000011641 -0.000010811 -0.000002034 0.000010890 0.000017207 -0.000001678 0.000003293 -0.000010094 0.000000734 -0.000002662 -0.000002558 0.000006862 0.000002582 -0.000004984 -0.000005425 -0.000014910 -0.000014987 -0.000005709 0.000031130 0.000006809 0.000000411 -0.000001418 -0.000000820 0.000000158 0.000046662 0.000015189 -0.000043975 -0.000024853 -0.000003554 0.000003117 -0.000004214 -0.000011004 0.000007134 -0.000023362 -0.000002666 0.000015414 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:.3612,1.651,1.6395;1.2791,1.1226,1.5519;.3437,2.4404,.9951;2.0039,-.6483,1.724;-.5924,2.5746,-2.3664;.0485,2.3836,-3.0582;-1.085,-.2951,.7611;-.329,.9752,1.3351;-1.0136,1.7194,-2.1564;-2.0258,-.4041,.9342;2.3597,.2025,1.3408;2.3297,.0474,.3861;.9638,-1.8994,2.163;.1057,-1.5307,1.9006;1.0517,-2.6951,1.6016;.3159,3.5483,-.066;-.0746,4.4092,.1096;-.0048,3.2468,-.9566;.7457,-3.8209,.1768;.1663,-3.2833,-.3887;1.3632,-4.2673,-.4088;-.7719,-.5622,-.6587;-.9357,-1.9273,-.9605;-1.6288,.2011,-1.4961;.5637,-.1682,-.8722; Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-BF3/ CONF98 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:.3612,1.651,1.6395;1.2791,1.1226,1.5519;.3437,2.4404,.9951;2.0039,-.6483,1.724;-.5924,2.5746,-2.3664;.0485,2.3836,-3.0582;-1.085,-.2951,.7611;-.329,.9752,1.3351;-1.0136,1.7194,-2.1564;-2.0258,-.4041,.9342;2.3597,.2025,1.3408;2.3297,.0474,.3861;.9638,-1.8994,2.163;.1057,-1.5307,1.9006;1.0517,-2.6951,1.6016;.3159,3.5483,-.066;-.0746,4.4092,.1096;-.0048,3.2468,-.9566;.7458,-3.8209,.1768;.1663,-3.2833,-.3886;1.3632,-4.2673,-.4088;-.7719,-.5622,-.6587;-.9357,-1.9273,-.9605;-1.6288,.2011,-1.4961;.5637,-.1682,-.8722; Optimization 7H2O-BF3/ CONF98 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/CONF98/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 1 1 1 2 3 4 4 5 5 5 7 7 7 9 11 13 13 15 16 16 19 19 20 22 22 22 2 3 8 11 16 11 13 6 9 18 8 10 22 24 12 14 15 19 17 18 20 21 23 23 24 25 1.0627 1.0192 1.0128 1.4349 1.5343 0.9987 1.6852 0.9622 0.9761 1.6687 1.5858 0.9627 1.4783 1.7663 0.9676 0.9701 0.9778 1.8415 0.9614 0.9935 0.9719 0.961 1.8385 1.4076 1.4206 1.4087 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 6 6 9 8 8 10 2 2 4 4 4 14 3 3 17 15 15 20 19 7 7 7 23 23 24 20 9 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 20 22 22 22 22 22 22 23 24 3 8 8 9 18 18 10 22 22 4 12 12 14 15 15 17 18 18 20 21 21 23 23 24 25 24 25 25 22 22 110.3578 103.4214 108.3633 105.5566 116.928 108.8509 119.4356 113.0415 111.0554 102.797 102.9779 103.3535 101.1458 113.5236 103.4992 121.8426 113.9963 107.7263 102.1831 130.4454 106.5862 161.1434 110.8847 109.9532 107.2079 108.9373 110.428 109.4094 125.3713 118.1718 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 1 1 11 1 5 13 5 1 1 11 1 5 13 5 2 3 4 8 9 15 18 2 3 4 8 9 15 18 11 16 13 7 24 19 16 11 16 13 7 24 19 16 6 22 7 4 1 5 4 6 22 7 4 1 5 4 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 176.9739 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.6999 162.2485 166.4955 169.6986 160.4684 174.5138 190.9653 181.536 180.1261 185.2899 180.703 190.4159 183.9368 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 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 6 18 2 2 12 12 8 8 8 10 10 10 4 4 14 14 15 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 11 11 11 11 7 7 7 7 7 7 13 13 13 13 19 19 20 22 22 22 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 24 24 13 13 13 13 22 22 22 22 22 22 19 19 19 19 20 20 23 23 23 23 24 24 24 10 22 10 22 4 12 4 12 17 18 17 18 3 17 3 17 22 22 14 15 14 15 23 24 25 23 24 25 20 21 20 21 23 23 22 20 20 20 9 9 9 157.6643 -66.0448 -88.4204 47.8705 -156.3802 -50.7201 -42.9923 62.6678 -143.0021 85.3248 105.9245 -25.7486 -102.7052 120.2147 15.4437 -121.6364 75.4447 -48.5371 28.3432 135.5165 -75.4849 31.6884 153.6468 -85.8185 33.033 -68.9615 51.5732 170.4247 -75.9281 43.1729 26.1162 145.2172 -10.7267 -149.9086 38.7767 -71.25 167.6145 47.4357 98.076 -140.2208 -19.4152 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00033 0.00053 0.00086 0.00133 0.00217 0.00237 0.00266 0.00327 0.00370 0.00512 0.00659 0.00801 0.00868 0.00936 0.01207 0.01289 0.01345 0.01417 0.01473 0.01539 0.01726 0.01831 0.01934 0.01988 0.02105 0.02240 0.02526 0.02664 0.02689 0.02944 0.03245 0.03474 0.03690 0.03781 0.04136 0.04818 0.05144 0.05700 0.06236 0.06361 0.06829 0.07137 0.07250 0.07468 0.07608 0.08467 0.09331 0.10502 0.11118 0.13814 0.16848 0.23594 0.24446 0.26302 0.30581 0.36324 0.37048 0.38224 0.41429 0.42975 0.47684 0.48310 0.49935 0.50208 0.51939 0.53606 0.54002 0.54260 0.54408 Angle between quadratic step and forces= 72.94 degrees. 1 2 3 0.00194376 0.00000422 0.00000000 0.00000404 0.00000082 0.00000082 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 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 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 2.00829 1.92596 1.91389 2.71156 2.89947 1.88719 3.18454 1.81837 1.84465 3.15331 2.99673 1.81931 2.79353 3.33778 1.82858 1.83332 1.84776 3.47992 1.81682 1.87737 1.83664 1.81595 3.47425 2.66002 2.68455 2.66206 1.92611 1.80504 1.89130 1.84231 2.04078 1.89981 2.08454 1.97295 1.93828 1.79415 1.79730 1.80386 1.76533 1.98136 1.80640 2.12656 1.98961 1.88018 1.78343 2.27670 1.86028 2.81248 1.93530 1.91905 1.87113 1.90132 1.92733 1.90955 2.18814 2.06249 3.08878 3.06654 2.83177 2.90589 2.96180 2.80070 3.04584 3.33297 3.16840 3.14379 3.23392 3.15386 3.32339 3.21030 2.75176 -1.15270 -1.54323 0.83550 -2.72935 -0.88523 -0.75036 1.09376 -2.49586 1.48920 1.84873 -0.44940 -1.79254 2.09814 0.26954 -2.12296 1.31676 -0.84713 0.49468 2.36521 -1.31746 0.55307 2.68164 -1.49781 0.57654 -1.20361 0.90012 2.97447 -1.32520 0.75351 0.45581 2.53452 -0.18722 -2.61640 0.67678 -1.24355 2.92542 0.82791 1.71175 -2.44731 -0.33886 -0.00003 0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00003 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -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 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00109 0.00025 0.00036 0.00279 -0.00095 -0.00037 0.00265 0.00003 -0.00002 -0.00031 -0.00174 -0.00001 0.00021 0.00096 -0.00005 -0.00003 -0.00009 0.00134 0.00000 0.00009 -0.00005 -0.00001 0.00109 -0.00010 -0.00009 -0.00004 -0.00047 0.00007 -0.00002 -0.00020 -0.00176 -0.00098 -0.00030 0.00011 0.00018 -0.00053 -0.00006 0.00002 0.00047 -0.00143 -0.00004 -0.00018 0.00046 0.00011 0.00022 0.00134 0.00009 -0.00045 -0.00010 -0.00002 -0.00010 0.00013 0.00009 -0.00000 -0.00093 -0.00094 -0.00043 0.00002 -0.00059 0.00063 -0.00052 -0.00029 -0.00002 0.00025 0.00024 -0.00031 0.00000 0.00038 0.00036 -0.00046 0.00001 -0.00008 -0.00037 -0.00046 -0.00051 -0.00067 -0.00085 -0.00101 -0.00065 -0.00125 -0.00048 -0.00108 0.00544 0.00495 0.00320 0.00271 -0.00655 -0.00345 0.00096 0.00075 0.00120 0.00099 -0.00003 0.00005 -0.00002 -0.00018 -0.00010 -0.00018 0.00059 0.00194 0.00084 0.00219 -0.00718 -0.00907 0.00921 -0.00190 -0.00189 -0.00202 0.00196 0.00190 0.00209 -0.00109 0.00025 0.00036 0.00280 -0.00095 -0.00037 0.00265 0.00003 -0.00002 -0.00031 -0.00174 -0.00001 0.00021 0.00096 -0.00005 -0.00003 -0.00009 0.00134 0.00000 0.00009 -0.00005 -0.00001 0.00109 -0.00010 -0.00009 -0.00004 -0.00047 0.00007 -0.00002 -0.00021 -0.00177 -0.00098 -0.00030 0.00011 0.00018 -0.00053 -0.00006 0.00002 0.00047 -0.00143 -0.00004 -0.00018 0.00046 0.00011 0.00022 0.00134 0.00009 -0.00046 -0.00010 -0.00002 -0.00010 0.00013 0.00009 -0.00000 -0.00093 -0.00094 -0.00043 0.00002 -0.00059 0.00063 -0.00053 -0.00029 -0.00002 0.00025 0.00024 -0.00031 0.00000 0.00038 0.00036 -0.00047 0.00001 -0.00008 -0.00037 -0.00046 -0.00051 -0.00067 -0.00085 -0.00101 -0.00065 -0.00125 -0.00048 -0.00108 0.00544 0.00495 0.00320 0.00271 -0.00655 -0.00345 0.00096 0.00075 0.00120 0.00099 -0.00003 0.00005 -0.00002 -0.00018 -0.00010 -0.00018 0.00059 0.00194 0.00084 0.00219 -0.00718 -0.00907 0.00921 -0.00190 -0.00189 -0.00202 0.00196 0.00190 0.00209 2.00720 1.92620 1.91425 2.71435 2.89851 1.88682 3.18719 1.81840 1.84463 3.15300 2.99499 1.81930 2.79374 3.33874 1.82854 1.83329 1.84767 3.48126 1.81682 1.87746 1.83659 1.81595 3.47534 2.65992 2.68446 2.66202 1.92564 1.80511 1.89127 1.84210 2.03901 1.89883 2.08424 1.97306 1.93846 1.79361 1.79725 1.80388 1.76580 1.97993 1.80636 2.12638 1.99007 1.88029 1.78365 2.27804 1.86037 2.81203 1.93520 1.91902 1.87103 1.90144 1.92742 1.90955 2.18721 2.06154 3.08834 3.06657 2.83118 2.90653 2.96127 2.80041 3.04582 3.33322 3.16864 3.14348 3.23392 3.15424 3.32374 3.20984 2.75177 -1.15278 -1.54360 0.83503 -2.72986 -0.88590 -0.75120 1.09275 -2.49651 1.48795 1.84825 -0.45048 -1.78711 2.10309 0.27274 -2.12025 1.31021 -0.85059 0.49564 2.36596 -1.31626 0.55405 2.68161 -1.49776 0.57651 -1.20379 0.90002 2.97430 -1.32460 0.75545 0.45665 2.53671 -0.19440 -2.62547 0.68599 -1.24545 2.92353 0.82588 1.71371 -2.44541 -0.33677 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000008 0.010263 0.001945 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.659962e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 811.3996854676 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) -0.0260248020 0.000000 1.062743 0.000000 1.019172 1.709306 0.000000 2.827076 1.921206 3.581590 0.000000 4.220110 4.578632 3.491960 5.818823 0.000000 4.764794 4.935406 4.064493 5.990459 0.962241 0.000000 2.578859 2.867834 3.094996 3.254732 4.273032 4.800776 0.000000 1.012788 1.629362 1.647673 2.868724 4.040788 4.628949 1.585803 0.000000 4.037752 4.400494 3.506271 5.456066 0.976148 1.543564 3.546113 3.634921 0.000000 3.227770 3.692508 3.702600 4.113564 4.671321 5.292792 0.962736 2.223110 3.884022 0.000000 2.486261 1.434894 3.031880 0.998657 5.299517 5.426829 3.528449 2.797588 5.090258 4.445872 0.000000 2.831504 1.902337 3.168861 1.542732 4.743574 4.746083 3.452274 2.971550 4.520812 4.412971 0.967644 0.000000 3.639044 3.099270 4.536816 1.685184 6.553921 6.814948 2.955821 3.258905 5.971879 3.561358 2.653816 2.968704 0.000000 3.202628 2.922102 4.080006 2.100737 5.962193 6.317829 2.059838 2.605487 5.317431 2.597315 2.897965 3.119355 0.970149 0.000000 4.400805 3.824838 5.219485 2.260808 6.798375 6.965204 3.321450 3.930513 6.154365 3.894185 3.189886 3.260734 0.977793 1.529751 0.000000 2.551582 3.070768 1.534332 4.864676 2.657948 3.222045 4.173528 2.999929 3.079278 4.701624 4.165449 4.064023 5.921662 5.450520 6.504075 0.000000 3.184016 3.835914 2.198869 5.701245 3.124757 3.762082 4.855467 3.654913 3.640200 5.258782 5.013749 4.988168 6.715124 6.206635 7.346126 0.961418 0.000000 3.069248 3.528918 2.140312 5.137302 1.668660 2.272584 4.081943 3.242971 2.188580 4.581337 4.487371 4.181927 6.095361 5.567776 6.554903 0.993460 1.578894 0.000000 5.677108 5.158894 6.327401 3.747310 7.011518 7.031925 4.015548 5.049756 6.263774 4.464266 4.488641 4.185323 2.772163 2.937039 1.841493 7.385778 8.271161 7.197247 0.000000 5.338446 4.941313 5.891309 3.844927 6.229129 6.265324 3.437596 4.620810 5.435473 3.852906 4.466903 4.046544 3.010383 2.883736 2.256351 6.840881 7.712361 6.556956 0.971911 0.000000 6.342364 5.736061 6.928464 4.249256 7.380217 7.278864 4.810472 5.778293 6.674122 5.311589 4.902341 4.492491 3.518617 3.795187 2.571092 7.892895 8.810018 7.657155 0.960962 1.549605 0.000000 3.385863 3.454311 3.604915 3.659199 3.575985 3.886930 1.478273 2.556391 2.739909 2.033413 3.793404 3.329145 3.572552 2.873722 3.603330 4.293108 5.078481 3.896832 3.690640 2.890949 4.283543 0.000000 4.609361 4.529856 4.953600 4.181311 4.728772 4.894145 2.377032 3.749997 3.838579 2.664304 4.548810 4.046668 3.655856 3.070432 3.332205 5.687593 6.483618 5.257125 2.776073 1.838495 3.326371 1.407619 0.000000 3.986756 4.312265 3.887320 4.928177 2.732227 3.164961 2.374172 3.210008 1.766277 2.535789 4.894529 4.385918 4.952062 4.188671 5.016869 4.126816 4.764612 3.493494 4.961265 4.073083 5.486439 1.420604 2.301614 0.000000 3.107949 2.838076 3.215654 3.007488 3.330478 3.399399 2.324193 2.641309 2.774913 3.166065 2.874148 2.179185 3.517070 3.123219 3.569764 3.811053 4.724813 3.463004 3.804721 3.177335 4.201917 1.408702 2.313013 2.309248 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1048,1.9118,.8098;-.4967,2.2124,-.0084;-2.0316,1.6424,.4825;1.339,2.2333,-.5748;-3.183,-1.4257,-.7236;-3.0958,-1.646,-1.6562;.3178,-.1632,1.3763;-.6367,1.0844,1.159;-2.3697,-1.7589,-.2988;.3374,-.6002,2.234;.4748,2.3953,-1.0484;.3648,1.6013,-1.5905;2.505,1.6047,.4668;1.9645,1.023,1.0242;3.1271,.9893,.0304;-3.3745,1.1425,-.0662;-4.2032,1.309,.3919;-3.368,.1882,-.3423;3.7799,-.6097,-.6083;3.0364,-1.2143,-.4462;4.1357,-.8377,-1.4714;.2386,-1.1505,.2789;1.4379,-1.8795,.1723;-.831,-2.0547,.5165;-.0089,-.4345,-.9088; 0.9039808 0.5281315 0.3926160 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= 1.45D-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 -860.027281924630 -860.027281925 1 8.574108950135e+02 -3.663016404256e+03 1.134204566653e+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= 3.59D+01 8.87D-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= 2.65D+00 1.81D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 2.20D-02 1.49D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 9.61D-05 9.56D-04. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 1.65D-07 3.71D-05. 52 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 1.44D-10 1.08D-06. 5 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 1.21D-13 3.38D-08. 1 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 1.29D-16 1.58D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 433 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 83.618 -1.274 73.730 -0.838 0.099 67.977 91.870 -1.425 86.594 -1.669 -0.466 87.445 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3896.800S Tue Apr 25 02:12:48 2023 -24.65153 -24.65024 -24.64786 -19.19413 -19.15964 -19.15134 -19.15052 -19.14969 -19.13538 -19.12407 -6.86654 -1.20655 -1.16345 -1.16231 -1.10161 -1.05277 -1.04243 -1.03495 -1.03184 -1.02636 -1.00927 -0.60875 -0.59046 -0.58891 -0.57620 -0.56565 -0.55736 -0.55345 -0.53921 -0.52633 -0.51028 -0.50641 -0.46981 -0.44666 -0.43891 -0.43627 -0.42261 -0.41991 -0.41478 -0.40671 -0.39932 -0.39220 -0.38347 -0.37660 -0.37504 -0.36057 -0.34888 -0.34702 -0.34437 -0.33182 -0.31753 -0.02197 0.00147 0.00957 0.02365 0.03765 0.06199 0.07860 0.08360 0.08762 0.09607 0.11158 0.11733 0.12006 0.12981 0.13780 0.14083 0.15100 0.15560 0.15793 0.16313 0.16786 0.17648 0.18377 0.18788 0.19835 0.20630 0.20974 0.21528 0.21645 0.22861 0.23380 0.23889 0.24369 0.24669 0.25060 0.25985 0.26561 0.27347 0.27657 0.27988 0.28962 0.29236 0.29988 0.30751 0.31032 0.31777 0.32545 0.32932 0.34102 0.35641 0.36069 0.36983 0.38664 0.39142 0.41773 0.43538 0.45206 0.45727 0.47361 0.47875 0.49254 0.49662 0.50378 0.50840 0.51449 0.52722 0.53731 0.54288 0.55371 0.56757 0.57730 0.58756 0.60084 0.60821 0.62048 0.62928 0.63855 0.64646 0.68009 0.75952 0.91777 0.92848 0.93179 0.94672 0.95346 0.96566 0.97152 0.97905 0.98641 0.99485 1.00005 1.01200 1.02129 1.04076 1.04842 1.05580 1.06663 1.07912 1.09117 1.10283 1.11126 1.13824 1.18524 1.20518 1.22641 1.23668 1.25237 1.25873 1.26772 1.27749 1.29413 1.30931 1.32735 1.33891 1.35240 1.36160 1.37529 1.37989 1.38759 1.39217 1.39964 1.40832 1.41563 1.42686 1.44440 1.46492 1.46978 1.47999 1.49185 1.50256 1.52033 1.54208 1.55282 1.56401 1.57557 1.60447 1.62649 1.63559 1.65113 1.66851 1.68950 1.70877 1.71800 1.73631 1.75214 1.76243 1.82019 1.82600 1.86917 1.92037 1.99624 1.99979 2.00137 2.01645 2.01997 2.06795 2.09835 2.11605 2.16368 2.20830 2.23382 2.26363 2.27755 2.29763 2.30125 2.35342 2.35779 2.37099 2.42248 2.44493 2.45486 2.48285 2.53004 2.60759 2.63909 2.66772 2.67372 2.68278 2.71108 2.71189 2.76570 2.77299 2.83019 2.89865 3.06318 3.08308 3.08685 3.09985 3.11307 3.11813 3.13786 3.15303 3.16106 3.16526 3.18585 3.19400 3.20249 3.25167 3.26348 3.28738 3.30821 3.31172 3.32908 3.36420 3.49002 3.50515 3.65746 3.66385 3.69940 3.71010 3.71885 3.77915 3.79908 3.80792 3.81763 3.82793 3.83040 3.84316 3.86146 3.87394 3.88537 3.88861 3.90580 3.90845 3.91534 3.92930 3.95947 3.96507 4.08686 4.22577 4.24613 4.35731 4.64480 4.66536 4.93276 4.96775 4.97284 4.98864 5.02970 5.06183 5.12675 5.29375 5.33938 5.36151 5.36963 5.39234 5.42298 5.53464 5.60606 5.63040 5.63761 5.64926 5.68542 5.69844 5.77175 6.32715 6.33921 6.38302 6.40414 6.43943 6.48332 6.49195 6.60920 6.69057 14.54552 49.84479 49.86755 49.87076 49.89839 49.90395 49.92515 49.96175 66.82296 66.85195 66.85740 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 -0.668570 0.459237 0.515398 0.385667 -0.608974 0.268289 -0.840596 0.421394 0.314958 0.301949 -0.557375 0.258076 -0.663186 0.293609 0.395319 -0.722666 0.293785 0.443515 -0.606366 0.287777 0.274240 0.968645 -0.378358 -0.383853 -0.451913 -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 0.727459 -0.025726 -0.538647 0.086368 0.025742 0.014634 -0.044349 0.968645 -0.378358 -0.383853 -0.451913 0.00000 -1.17844094e+00 -6.59089452e-02 -2.29539131e-01 8.36180848e+01 -1.27355797e+00 7.37298113e+01 -8.38004822e-01 9.90758356e-02 6.79771320e+01 -7.1247 -2.6486 -0.0005 0.0004 0.0007 1.3473 27.4050 36.6856 45.2415 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.3993 36.6819 45.2331 62.2286 69.2511 74.5197 93.0661 104.1235 120.7070 128.4579 154.2232 173.3170 195.7631 208.6713 225.3027 237.2340 261.1172 294.1453 302.5970 308.4677 357.9858 361.7011 375.2865 395.4637 398.4206 422.2951 434.3875 493.3469 508.3456 508.6961 522.6189 535.1221 597.4111 614.5375 636.8449 684.1637 743.0072 773.0910 820.7243 892.9178 960.8196 992.6044 1003.1425 1036.6091 1048.8795 1132.1857 1184.9639 1448.0812 1628.4163 1639.2934 1666.3386 1700.0809 1724.9258 1742.1471 1798.6930 2156.2614 2798.9643 2988.3731 3204.7378 3272.6117 3581.7191 3619.8200 3689.8092 3730.4195 3796.6166 3859.0996 3878.9468 3885.6091 3898.5356 5.7413 4.7869 8.3574 6.6943 7.5969 5.9902 5.2080 5.9463 6.7077 6.8342 5.2654 1.2654 5.0221 5.7541 1.1135 5.8310 4.3838 3.4602 1.3758 2.8446 3.4631 1.2435 4.2640 1.4610 2.3370 1.2821 1.7413 2.5628 7.7803 1.5983 2.2301 1.3141 1.1045 1.0729 1.0733 1.1328 6.3655 1.1695 1.0506 1.2319 1.4170 2.0250 2.7375 1.2924 3.4970 1.0463 1.8614 1.0915 1.0791 1.0819 1.0700 1.0760 1.0675 1.0305 1.0552 1.1167 1.0994 1.0455 1.0661 1.0666 1.0595 1.0590 1.0554 1.0692 1.0640 1.0655 1.0691 1.0667 1.0724 0.0025 0.0038 0.0101 0.0153 0.0215 0.0196 0.0266 0.0380 0.0576 0.0664 0.0738 0.0224 0.1134 0.1476 0.0333 0.1934 0.1761 0.1764 0.0742 0.1595 0.2615 0.0958 0.3538 0.1346 0.2186 0.1347 0.1936 0.3675 1.1846 0.2437 0.3589 0.2217 0.2323 0.2387 0.2565 0.3124 2.0705 0.4118 0.4170 0.5787 0.7707 1.1755 1.6231 0.8182 2.2667 0.7902 1.5399 1.3486 1.6860 1.7130 1.7505 1.8324 1.8714 1.8428 2.0114 3.0591 5.0746 5.5013 6.4509 6.7307 8.0083 8.1759 8.4662 8.7664 9.0366 9.3492 9.4771 9.4889 9.6028 0.9297 5.0543 5.2285 3.1279 1.9655 0.5084 3.4598 1.9166 4.4031 4.3514 9.4908 126.2565 19.1013 38.3334 66.4305 56.4617 20.3541 111.0535 79.2267 4.8209 78.9048 30.2190 93.9237 22.9527 42.8446 20.2507 85.7834 10.1359 26.8687 81.5646 52.0086 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-0.000014460 0.000011584 -0.000001664 0.000005583 -0.000005944 -0.000001823 0.000011728 -0.000016773 -0.000008414 -0.000005807 0.000008674 0.000004986 0.000005957 0.000005653 0.000005887 0.000010732 0.000012804 -0.000034885 -0.000027675 0.000003959 0.000002314 0.000014101 -0.000024072 -0.000009805 0.000022995 -0.000011635 -0.000010816 -0.000002030 0.000010888 0.000017209 -0.000001676 0.000003269 -0.000010091 0.000000718 -0.000002652 -0.000002580 0.000006854 0.000002597 -0.000004967 -0.000005393 -0.000014909 -0.000014990 -0.000005706 0.000031128 0.000006810 0.000000408 -0.000001417 -0.000000821 0.000000159 0.000046677 0.000015207 -0.000043927 -0.000024858 -0.000003567 0.000003110 -0.000004222 -0.000011001 0.000007126 -0.000023371 -0.000002668 0.000015415 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:.3612,1.651,1.6395;1.2791,1.1226,1.5519;.3437,2.4404,.9951;2.0039,-.6483,1.724;-.5924,2.5746,-2.3664;.0485,2.3836,-3.0582;-1.085,-.2951,.7611;-.329,.9752,1.3351;-1.0136,1.7194,-2.1564;-2.0258,-.4041,.9342;2.3597,.2025,1.3408;2.3297,.0474,.3861;.9638,-1.8994,2.163;.1057,-1.5307,1.9006;1.0517,-2.6951,1.6016;.3159,3.5483,-.066;-.0746,4.4092,.1096;-.0048,3.2468,-.9566;.7457,-3.8209,.1768;.1663,-3.2833,-.3887;1.3632,-4.2673,-.4088;-.7719,-.5622,-.6587;-.9357,-1.9273,-.9605;-1.6288,.2011,-1.4961;.5637,-.1682,-.8722; Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3612,1.651,1.6395;1.2791,1.1226,1.5519;.3437,2.4404,.9951;2.0039,-.6483,1.724;-.5924,2.5746,-2.3664;.0485,2.3836,-3.0582;-1.085,-.2951,.7611;-.329,.9752,1.3351;-1.0136,1.7194,-2.1564;-2.0258,-.4041,.9342;2.3597,.2025,1.3408;2.3297,.0474,.3861;.9638,-1.8994,2.163;.1057,-1.5307,1.9006;1.0517,-2.6951,1.6016;.3159,3.5483,-.066;-.0746,4.4092,.1096;-.0048,3.2468,-.9566;.7458,-3.8209,.1768;.1663,-3.2833,-.3886;1.3632,-4.2673,-.4088;-.7719,-.5622,-.6587;-.9357,-1.9273,-.9605;-1.6288,.2011,-1.4961;.5637,-.1682,-.8722; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF9 #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/ CONF98 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 51 811.3996854676 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) -0.0260248020 0.000000 1.062743 0.000000 1.019172 1.709306 0.000000 2.827076 1.921206 3.581590 0.000000 4.220110 4.578632 3.491960 5.818823 0.000000 4.764794 4.935406 4.064493 5.990459 0.962241 0.000000 2.578859 2.867834 3.094996 3.254732 4.273032 4.800776 0.000000 1.012788 1.629362 1.647673 2.868724 4.040788 4.628949 1.585803 0.000000 4.037752 4.400494 3.506271 5.456066 0.976148 1.543564 3.546113 3.634921 0.000000 3.227770 3.692508 3.702600 4.113564 4.671321 5.292792 0.962736 2.223110 3.884022 0.000000 2.486261 1.434894 3.031880 0.998657 5.299517 5.426829 3.528449 2.797588 5.090258 4.445872 0.000000 2.831504 1.902337 3.168861 1.542732 4.743574 4.746083 3.452274 2.971550 4.520812 4.412971 0.967644 0.000000 3.639044 3.099270 4.536816 1.685184 6.553921 6.814948 2.955821 3.258905 5.971879 3.561358 2.653816 2.968704 0.000000 3.202628 2.922102 4.080006 2.100737 5.962193 6.317829 2.059838 2.605487 5.317431 2.597315 2.897965 3.119355 0.970149 0.000000 4.400805 3.824838 5.219485 2.260808 6.798375 6.965204 3.321450 3.930513 6.154365 3.894185 3.189886 3.260734 0.977793 1.529751 0.000000 2.551582 3.070768 1.534332 4.864676 2.657948 3.222045 4.173528 2.999929 3.079278 4.701624 4.165449 4.064023 5.921662 5.450520 6.504075 0.000000 3.184016 3.835914 2.198869 5.701245 3.124757 3.762082 4.855467 3.654913 3.640200 5.258782 5.013749 4.988168 6.715124 6.206635 7.346126 0.961418 0.000000 3.069248 3.528918 2.140312 5.137302 1.668660 2.272584 4.081943 3.242971 2.188580 4.581337 4.487371 4.181927 6.095361 5.567776 6.554903 0.993460 1.578894 0.000000 5.677108 5.158894 6.327401 3.747310 7.011518 7.031925 4.015548 5.049756 6.263774 4.464266 4.488641 4.185323 2.772163 2.937039 1.841493 7.385778 8.271161 7.197247 0.000000 5.338446 4.941313 5.891309 3.844927 6.229129 6.265324 3.437596 4.620810 5.435473 3.852906 4.466903 4.046544 3.010383 2.883736 2.256351 6.840881 7.712361 6.556956 0.971911 0.000000 6.342364 5.736061 6.928464 4.249256 7.380217 7.278864 4.810472 5.778293 6.674122 5.311589 4.902341 4.492491 3.518617 3.795187 2.571092 7.892895 8.810018 7.657155 0.960962 1.549605 0.000000 3.385863 3.454311 3.604915 3.659199 3.575985 3.886930 1.478273 2.556391 2.739909 2.033413 3.793404 3.329145 3.572552 2.873722 3.603330 4.293108 5.078481 3.896832 3.690640 2.890949 4.283543 0.000000 4.609361 4.529856 4.953600 4.181311 4.728772 4.894145 2.377032 3.749997 3.838579 2.664304 4.548810 4.046668 3.655856 3.070432 3.332205 5.687593 6.483618 5.257125 2.776073 1.838495 3.326371 1.407619 0.000000 3.986756 4.312265 3.887320 4.928177 2.732227 3.164961 2.374172 3.210008 1.766277 2.535789 4.894529 4.385918 4.952062 4.188671 5.016869 4.126816 4.764612 3.493494 4.961265 4.073083 5.486439 1.420604 2.301614 0.000000 3.107949 2.838076 3.215654 3.007488 3.330478 3.399399 2.324193 2.641309 2.774913 3.166065 2.874148 2.179185 3.517070 3.123219 3.569764 3.811053 4.724813 3.463004 3.804721 3.177335 4.201917 1.408702 2.313013 2.309248 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1048,1.9118,.8098;-.4967,2.2124,-.0084;-2.0316,1.6424,.4825;1.339,2.2333,-.5748;-3.183,-1.4257,-.7236;-3.0958,-1.646,-1.6562;.3178,-.1632,1.3763;-.6367,1.0844,1.159;-2.3697,-1.7589,-.2988;.3374,-.6002,2.234;.4748,2.3953,-1.0484;.3648,1.6013,-1.5905;2.505,1.6047,.4668;1.9645,1.023,1.0242;3.1271,.9893,.0304;-3.3745,1.1425,-.0662;-4.2032,1.309,.3919;-3.368,.1882,-.3423;3.7799,-.6097,-.6083;3.0364,-1.2143,-.4462;4.1357,-.8377,-1.4714;.2386,-1.1505,.2789;1.4379,-1.8795,.1723;-.831,-2.0547,.5165;-.0089,-.4345,-.9088; 0.9039808 0.5281315 0.3926160 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= 1.45D-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 -860.027281924642 -860.027281925 1 8.574108876414e+02 -3.663016400719e+03 1.134204570487e+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 Tue Apr 25 02:12:54 2023 -24.65153 -24.65024 -24.64786 -19.19413 -19.15964 -19.15134 -19.15052 -19.14969 -19.13538 -19.12407 -6.86654 -1.20655 -1.16345 -1.16231 -1.10161 -1.05277 -1.04243 -1.03495 -1.03184 -1.02636 -1.00927 -0.60875 -0.59046 -0.58891 -0.57620 -0.56565 -0.55736 -0.55345 -0.53921 -0.52633 -0.51028 -0.50641 -0.46981 -0.44666 -0.43891 -0.43627 -0.42261 -0.41991 -0.41478 -0.40671 -0.39932 -0.39220 -0.38347 -0.37660 -0.37504 -0.36057 -0.34888 -0.34702 -0.34437 -0.33182 -0.31753 -0.02197 0.00147 0.00957 0.02365 0.03765 0.06199 0.07860 0.08360 0.08762 0.09607 0.11158 0.11733 0.12006 0.12981 0.13780 0.14083 0.15100 0.15560 0.15793 0.16313 0.16786 0.17648 0.18377 0.18788 0.19835 0.20630 0.20974 0.21528 0.21645 0.22861 0.23380 0.23889 0.24369 0.24669 0.25060 0.25985 0.26561 0.27347 0.27657 0.27988 0.28962 0.29236 0.29988 0.30751 0.31032 0.31777 0.32545 0.32932 0.34102 0.35641 0.36069 0.36983 0.38664 0.39142 0.41773 0.43538 0.45206 0.45727 0.47361 0.47875 0.49254 0.49662 0.50378 0.50840 0.51449 0.52722 0.53731 0.54288 0.55371 0.56757 0.57730 0.58756 0.60084 0.60821 0.62048 0.62928 0.63855 0.64646 0.68009 0.75952 0.91777 0.92848 0.93179 0.94672 0.95346 0.96566 0.97152 0.97905 0.98641 0.99485 1.00005 1.01200 1.02129 1.04076 1.04842 1.05580 1.06663 1.07912 1.09117 1.10283 1.11126 1.13824 1.18524 1.20518 1.22641 1.23668 1.25237 1.25873 1.26772 1.27749 1.29413 1.30931 1.32735 1.33891 1.35240 1.36160 1.37529 1.37989 1.38759 1.39217 1.39964 1.40832 1.41563 1.42686 1.44440 1.46492 1.46978 1.47999 1.49185 1.50256 1.52033 1.54208 1.55282 1.56401 1.57557 1.60447 1.62649 1.63559 1.65113 1.66851 1.68950 1.70877 1.71800 1.73631 1.75214 1.76243 1.82019 1.82600 1.86917 1.92037 1.99624 1.99979 2.00137 2.01645 2.01997 2.06795 2.09835 2.11605 2.16368 2.20830 2.23382 2.26363 2.27755 2.29763 2.30125 2.35342 2.35779 2.37099 2.42248 2.44493 2.45486 2.48285 2.53004 2.60759 2.63909 2.66772 2.67372 2.68278 2.71108 2.71189 2.76570 2.77299 2.83019 2.89865 3.06318 3.08308 3.08685 3.09985 3.11307 3.11813 3.13786 3.15303 3.16106 3.16526 3.18585 3.19400 3.20249 3.25167 3.26348 3.28738 3.30821 3.31172 3.32908 3.36420 3.49002 3.50515 3.65746 3.66385 3.69940 3.71010 3.71885 3.77915 3.79908 3.80792 3.81763 3.82793 3.83040 3.84316 3.86146 3.87394 3.88537 3.88861 3.90580 3.90845 3.91534 3.92930 3.95947 3.96507 4.08686 4.22577 4.24613 4.35731 4.64480 4.66536 4.93276 4.96775 4.97284 4.98864 5.02970 5.06183 5.12675 5.29375 5.33938 5.36151 5.36963 5.39234 5.42298 5.53464 5.60606 5.63040 5.63761 5.64926 5.68542 5.69844 5.77175 6.32715 6.33921 6.38302 6.40414 6.43943 6.48332 6.49195 6.60921 6.69057 14.54552 49.84479 49.86755 49.87076 49.89839 49.90395 49.92515 49.96175 66.82296 66.85196 66.85740 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 -0.668570 0.459237 0.515398 0.385667 -0.608973 0.268289 -0.840596 0.421394 0.314958 0.301949 -0.557375 0.258076 -0.663186 0.293609 0.395319 -0.722666 0.293785 0.443515 -0.606366 0.287777 0.274240 0.968644 -0.378358 -0.383853 -0.451913 -0.00000 -2.9953 -0.1675 -0.5834 3.0562 -61.1713 -79.8976 -57.4130 -6.9615 -6.3317 4.4866 4.9893 -13.7369 8.7476 -6.9615 -6.3317 4.4866 -54.5804 -20.5520 -1.4724 -11.0707 2.4642 -29.9615 3.4380 -19.6237 -5.9834 -10.1715 -1743.1124 -1085.7003 -238.1361 -158.4084 -174.1351 -31.5283 36.1912 4.3165 4.1671 -500.3525 -287.9087 -217.8860 61.0731 -6.3679 1.8726 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 25-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF98 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0272819 RMSD=1.857e-09 Dipole=-0.0153105,1.0942145,-0.4982127 Quadrupole=-1.8481518,5.9195594,-4.0714076,-4.2281956,-9.0663847,3.5586048 PG=C01 [X(B1F3H14O7)] 0 0.3612142244 1.6510088759 1.639503171 0 1.2791212571 1.1226141633 1.5519396295 0 0.3436751926 2.4404230356 0.9951197951 0 2.0038985719 -0.6482974605 1.7239914157 0 -0.5923806749 2.5745925778 -2.3663652609 0 0.0484980276 2.3835748407 -3.058242496 0 -1.085009471 -0.2951004769 0.7610907422 0 -0.3290055554 0.9752415079 1.3350773565 0 -1.0136218756 1.7194202856 -2.1563615334 0 -2.0257518991 -0.4041080698 0.9342450685 0 2.3597374249 0.2025011933 1.3407981574 0 2.3297066379 0.047412987 0.3861355158 0 0.9637982992 -1.8994045886 2.1630434273 0 0.1056750732 -1.5307132316 1.9005923677 0 1.0516625883 -2.6951313117 1.6016358391 0 0.3158624157 3.5483104592 -0.0660057075 0 -0.074557685 4.4091617854 0.1095830081 0 -0.0047538493 3.2467503088 -0.9566403303 0 0.7457499478 -3.820946276 0.1768357245 0 0.1662731867 -3.2833196604 -0.3886504182 0 1.3632316407 -4.2672703897 -0.4087909488 0 -0.7718791358 -0.5621962306 -0.6587337367 0 -0.9356548137 -1.9272974124 -0.9605097352 0 -1.62882721 0.2011118325 -1.496060074 0 0.5636624233 -0.1682412409 -0.8722071455 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=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:.3612,1.651,1.6395;1.2791,1.1226,1.5519;.3437,2.4404,.9951;2.0039,-.6483,1.724;-.5924,2.5746,-2.3664;.0485,2.3836,-3.0582;-1.085,-.2951,.7611;-.329,.9752,1.3351;-1.0136,1.7194,-2.1564;-2.0258,-.4041,.9342;2.3597,.2025,1.3408;2.3297,.0474,.3861;.9638,-1.8994,2.163;.1057,-1.5307,1.9006;1.0517,-2.6951,1.6016;.3159,3.5483,-.066;-.0746,4.4092,.1096;-.0048,3.2468,-.9566;.7458,-3.8209,.1768;.1663,-3.2833,-.3886;1.3632,-4.2673,-.4088;-.7719,-.5622,-.6587;-.9357,-1.9273,-.9605;-1.6288,.2011,-1.4961;.5637,-.1682,-.8722; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF9 #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/ CONF98 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 51 811.3996854676 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) -0.0260248020 0.000000 1.062743 0.000000 1.019172 1.709306 0.000000 2.827076 1.921206 3.581590 0.000000 4.220110 4.578632 3.491960 5.818823 0.000000 4.764794 4.935406 4.064493 5.990459 0.962241 0.000000 2.578859 2.867834 3.094996 3.254732 4.273032 4.800776 0.000000 1.012788 1.629362 1.647673 2.868724 4.040788 4.628949 1.585803 0.000000 4.037752 4.400494 3.506271 5.456066 0.976148 1.543564 3.546113 3.634921 0.000000 3.227770 3.692508 3.702600 4.113564 4.671321 5.292792 0.962736 2.223110 3.884022 0.000000 2.486261 1.434894 3.031880 0.998657 5.299517 5.426829 3.528449 2.797588 5.090258 4.445872 0.000000 2.831504 1.902337 3.168861 1.542732 4.743574 4.746083 3.452274 2.971550 4.520812 4.412971 0.967644 0.000000 3.639044 3.099270 4.536816 1.685184 6.553921 6.814948 2.955821 3.258905 5.971879 3.561358 2.653816 2.968704 0.000000 3.202628 2.922102 4.080006 2.100737 5.962193 6.317829 2.059838 2.605487 5.317431 2.597315 2.897965 3.119355 0.970149 0.000000 4.400805 3.824838 5.219485 2.260808 6.798375 6.965204 3.321450 3.930513 6.154365 3.894185 3.189886 3.260734 0.977793 1.529751 0.000000 2.551582 3.070768 1.534332 4.864676 2.657948 3.222045 4.173528 2.999929 3.079278 4.701624 4.165449 4.064023 5.921662 5.450520 6.504075 0.000000 3.184016 3.835914 2.198869 5.701245 3.124757 3.762082 4.855467 3.654913 3.640200 5.258782 5.013749 4.988168 6.715124 6.206635 7.346126 0.961418 0.000000 3.069248 3.528918 2.140312 5.137302 1.668660 2.272584 4.081943 3.242971 2.188580 4.581337 4.487371 4.181927 6.095361 5.567776 6.554903 0.993460 1.578894 0.000000 5.677108 5.158894 6.327401 3.747310 7.011518 7.031925 4.015548 5.049756 6.263774 4.464266 4.488641 4.185323 2.772163 2.937039 1.841493 7.385778 8.271161 7.197247 0.000000 5.338446 4.941313 5.891309 3.844927 6.229129 6.265324 3.437596 4.620810 5.435473 3.852906 4.466903 4.046544 3.010383 2.883736 2.256351 6.840881 7.712361 6.556956 0.971911 0.000000 6.342364 5.736061 6.928464 4.249256 7.380217 7.278864 4.810472 5.778293 6.674122 5.311589 4.902341 4.492491 3.518617 3.795187 2.571092 7.892895 8.810018 7.657155 0.960962 1.549605 0.000000 3.385863 3.454311 3.604915 3.659199 3.575985 3.886930 1.478273 2.556391 2.739909 2.033413 3.793404 3.329145 3.572552 2.873722 3.603330 4.293108 5.078481 3.896832 3.690640 2.890949 4.283543 0.000000 4.609361 4.529856 4.953600 4.181311 4.728772 4.894145 2.377032 3.749997 3.838579 2.664304 4.548810 4.046668 3.655856 3.070432 3.332205 5.687593 6.483618 5.257125 2.776073 1.838495 3.326371 1.407619 0.000000 3.986756 4.312265 3.887320 4.928177 2.732227 3.164961 2.374172 3.210008 1.766277 2.535789 4.894529 4.385918 4.952062 4.188671 5.016869 4.126816 4.764612 3.493494 4.961265 4.073083 5.486439 1.420604 2.301614 0.000000 3.107949 2.838076 3.215654 3.007488 3.330478 3.399399 2.324193 2.641309 2.774913 3.166065 2.874148 2.179185 3.517070 3.123219 3.569764 3.811053 4.724813 3.463004 3.804721 3.177335 4.201917 1.408702 2.313013 2.309248 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1048,1.9118,.8098;-.4967,2.2124,-.0084;-2.0316,1.6424,.4825;1.339,2.2333,-.5748;-3.183,-1.4257,-.7236;-3.0958,-1.646,-1.6562;.3178,-.1632,1.3763;-.6367,1.0844,1.159;-2.3697,-1.7589,-.2988;.3374,-.6002,2.234;.4748,2.3953,-1.0484;.3648,1.6013,-1.5905;2.505,1.6047,.4668;1.9645,1.023,1.0242;3.1271,.9893,.0304;-3.3745,1.1425,-.0662;-4.2032,1.309,.3919;-3.368,.1882,-.3423;3.7799,-.6097,-.6083;3.0364,-1.2143,-.4462;4.1357,-.8377,-1.4714;.2386,-1.1505,.2789;1.4379,-1.8795,.1723;-.831,-2.0547,.5165;-.0089,-.4345,-.9088; 0.9039808 0.5281315 0.3926160 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= 1.45D-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 -860.027281924642 -860.027281925 1 8.574108876414e+02 -3.663016400719e+03 1.134204570487e+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 7.3225 169.32 0.0136 0.000 51 52 0.66931 51 53 0.19601 -859.758183217 2 Singlet-A 7.7012 160.99 0.0609 0.000 50 52 0.59216 50 53 0.24395 50 54 -0.18745 51 53 -0.12096 51 54 0.14497 3 Singlet-A 7.8215 158.52 0.0165 0.000 49 52 0.66464 49 53 0.14596 49 54 0.11554 4 Singlet-A 7.9312 156.33 0.0629 0.000 47 52 0.11906 48 52 0.62658 48 53 -0.24304 48 55 -0.10013 5 Singlet-A 8.0062 154.86 0.0043 0.000 50 52 0.24173 51 52 -0.21048 51 53 0.55268 51 54 -0.25301 6 Singlet-A 8.0933 153.19 0.0302 0.000 46 52 -0.14307 46 53 0.11067 47 52 0.61000 48 52 -0.11139 50 53 -0.10169 51 54 -0.16982 7 Singlet-A 8.1924 151.34 0.0017 0.000 46 52 -0.14798 47 52 0.18366 50 52 -0.14992 50 53 0.12890 50 54 -0.11460 51 53 0.34251 51 54 0.49673 8 Singlet-A 8.3029 149.33 0.0271 0.000 46 52 0.56691 46 53 -0.17247 46 55 0.10303 47 52 0.17089 47 53 0.12082 50 53 -0.12846 51 54 0.18537 9 Singlet-A 8.3231 148.96 0.0455 0.000 46 52 0.19447 47 52 0.12130 50 52 -0.21918 50 53 0.38597 50 54 -0.35825 51 54 -0.28373 10 Singlet-A 8.5961 144.23 0.0015 0.000 50 53 0.47231 50 54 0.48897 11 Singlet-A 8.6386 143.52 0.0049 0.000 49 52 -0.17860 49 53 0.58228 49 54 0.29574 12 Singlet-A 8.7026 142.47 0.0153 0.000 44 52 -0.14839 45 52 -0.13200 47 53 0.12563 48 52 0.25826 48 53 0.51831 48 54 0.21011 48 55 0.16321 13 Singlet-A 8.7140 142.28 0.0067 0.000 44 52 -0.11496 50 54 0.12260 51 55 0.62316 51 56 -0.22543 14 Singlet-A 8.7503 141.69 0.0196 0.000 44 52 0.46789 45 52 0.42688 48 53 0.16061 51 55 0.14442 15 Singlet-A 8.8095 140.74 0.0017 0.000 44 52 -0.42431 45 52 0.49770 49 53 0.10084 49 54 -0.15620 16 Singlet-A 8.8712 139.76 0.0045 0.000 44 52 -0.18016 49 53 -0.31920 49 54 0.57462 17 Singlet-A 8.9052 139.23 0.0012 0.000 46 52 -0.19324 47 53 0.63294 48 53 -0.15261 18 Singlet-A 9.0026 137.72 0.0035 0.000 46 53 -0.11088 47 54 0.29346 48 54 -0.23361 51 55 0.20511 51 56 0.46762 19 Singlet-A 9.0239 137.40 0.0031 0.000 43 52 -0.16329 46 53 0.14655 48 53 -0.24556 48 54 0.38904 48 55 0.24075 48 56 0.12257 51 55 0.10918 51 56 0.30548 20 Singlet-A 9.0561 136.91 0.0179 0.000 43 52 0.14782 47 54 0.49776 48 53 -0.14124 48 55 0.17730 50 55 -0.13538 50 56 0.11140 51 56 -0.28874 PT3375.900S Tue Apr 25 02:19:57 2023 -24.65153 -24.65024 -24.64786 -19.19413 -19.15964 -19.15134 -19.15052 -19.14969 -19.13538 -19.12407 -6.86654 -1.20655 -1.16345 -1.16231 -1.10161 -1.05277 -1.04243 -1.03495 -1.03184 -1.02636 -1.00927 -0.60875 -0.59046 -0.58891 -0.57620 -0.56565 -0.55736 -0.55345 -0.53921 -0.52633 -0.51028 -0.50641 -0.46981 -0.44666 -0.43891 -0.43627 -0.42261 -0.41991 -0.41478 -0.40671 -0.39932 -0.39220 -0.38347 -0.37660 -0.37504 -0.36057 -0.34888 -0.34702 -0.34437 -0.33182 -0.31753 -0.02197 0.00147 0.00957 0.02365 0.03765 0.06199 0.07860 0.08360 0.08762 0.09607 0.11158 0.11733 0.12006 0.12981 0.13780 0.14083 0.15100 0.15560 0.15793 0.16313 0.16786 0.17648 0.18377 0.18788 0.19835 0.20630 0.20974 0.21528 0.21645 0.22861 0.23380 0.23889 0.24369 0.24669 0.25060 0.25985 0.26561 0.27347 0.27657 0.27988 0.28962 0.29236 0.29988 0.30751 0.31032 0.31777 0.32545 0.32932 0.34102 0.35641 0.36069 0.36983 0.38664 0.39142 0.41773 0.43538 0.45206 0.45727 0.47361 0.47875 0.49254 0.49662 0.50378 0.50840 0.51449 0.52722 0.53731 0.54288 0.55371 0.56757 0.57730 0.58756 0.60084 0.60821 0.62048 0.62928 0.63855 0.64646 0.68009 0.75952 0.91777 0.92848 0.93179 0.94672 0.95346 0.96566 0.97152 0.97905 0.98641 0.99485 1.00005 1.01200 1.02129 1.04076 1.04842 1.05580 1.06663 1.07912 1.09117 1.10283 1.11126 1.13824 1.18524 1.20518 1.22641 1.23668 1.25237 1.25873 1.26772 1.27749 1.29413 1.30931 1.32735 1.33891 1.35240 1.36160 1.37529 1.37989 1.38759 1.39217 1.39964 1.40832 1.41563 1.42686 1.44440 1.46492 1.46978 1.47999 1.49185 1.50256 1.52033 1.54208 1.55282 1.56401 1.57557 1.60447 1.62649 1.63559 1.65113 1.66851 1.68950 1.70877 1.71800 1.73631 1.75214 1.76243 1.82019 1.82600 1.86917 1.92037 1.99624 1.99979 2.00137 2.01645 2.01997 2.06795 2.09835 2.11605 2.16368 2.20830 2.23382 2.26363 2.27755 2.29763 2.30125 2.35342 2.35779 2.37099 2.42248 2.44493 2.45486 2.48285 2.53004 2.60759 2.63909 2.66772 2.67372 2.68278 2.71108 2.71189 2.76570 2.77299 2.83019 2.89865 3.06318 3.08308 3.08685 3.09985 3.11307 3.11813 3.13786 3.15303 3.16106 3.16526 3.18585 3.19400 3.20249 3.25167 3.26348 3.28738 3.30821 3.31172 3.32908 3.36420 3.49002 3.50515 3.65746 3.66385 3.69940 3.71010 3.71885 3.77915 3.79908 3.80792 3.81763 3.82793 3.83040 3.84316 3.86146 3.87394 3.88537 3.88861 3.90580 3.90845 3.91534 3.92930 3.95947 3.96507 4.08686 4.22577 4.24613 4.35731 4.64480 4.66536 4.93276 4.96775 4.97284 4.98864 5.02970 5.06183 5.12675 5.29375 5.33938 5.36151 5.36963 5.39234 5.42298 5.53464 5.60606 5.63040 5.63761 5.64926 5.68542 5.69844 5.77175 6.32715 6.33921 6.38302 6.40414 6.43943 6.48332 6.49195 6.60921 6.69057 14.54552 49.84479 49.86755 49.87076 49.89839 49.90395 49.92515 49.96175 66.82296 66.85196 66.85740 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 -0.668570 0.459237 0.515398 0.385667 -0.608973 0.268289 -0.840596 0.421394 0.314958 0.301949 -0.557375 0.258076 -0.663186 0.293609 0.395319 -0.722666 0.293785 0.443515 -0.606366 0.287777 0.274240 0.968644 -0.378358 -0.383853 -0.451913 -0.00000 -2.9953 -0.1675 -0.5834 3.0562 -61.1713 -79.8976 -57.4130 -6.9615 -6.3317 4.4866 4.9893 -13.7369 8.7476 -6.9615 -6.3317 4.4866 -54.5804 -20.5520 -1.4724 -11.0707 2.4642 -29.9615 3.4380 -19.6237 -5.9834 -10.1715 -1743.1124 -1085.7003 -238.1361 -158.4084 -174.1351 -31.5283 36.1912 4.3165 4.1671 -500.3525 -287.9087 -217.8860 61.0731 -6.3679 1.8726 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 25-Apr-2023 0 Electronic spectrum 7H2O-BF3/ CONF98 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0272819 RMSD=1.857e-09 PG=C01 [X(B1F3H14O7)] 0 0.3612142244 1.6510088759 1.639503171 0 1.2791212571 1.1226141633 1.5519396295 0 0.3436751926 2.4404230356 0.9951197951 0 2.0038985719 -0.6482974605 1.7239914157 0 -0.5923806749 2.5745925778 -2.3663652609 0 0.0484980276 2.3835748407 -3.058242496 0 -1.085009471 -0.2951004769 0.7610907422 0 -0.3290055554 0.9752415079 1.3350773565 0 -1.0136218756 1.7194202856 -2.1563615334 0 -2.0257518991 -0.4041080698 0.9342450685 0 2.3597374249 0.2025011933 1.3407981574 0 2.3297066379 0.047412987 0.3861355158 0 0.9637982992 -1.8994045886 2.1630434273 0 0.1056750732 -1.5307132316 1.9005923677 0 1.0516625883 -2.6951313117 1.6016358391 0 0.3158624157 3.5483104592 -0.0660057075 0 -0.074557685 4.4091617854 0.1095830081 0 -0.0047538493 3.2467503088 -0.9566403303 0 0.7457499478 -3.820946276 0.1768357245 0 0.1662731867 -3.2833196604 -0.3886504182 0 1.3632316407 -4.2672703897 -0.4087909488 0 -0.7718791358 -0.5621962306 -0.6587337367 0 -0.9356548137 -1.9272974124 -0.9605097352 0 -1.62882721 0.2011118325 -1.496060074 0 0.5636624233 -0.1682412409 -0.8722071455 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=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:.3612,1.651,1.6395;1.2791,1.1226,1.5519;.3437,2.4404,.9951;2.0039,-.6483,1.724;-.5924,2.5746,-2.3664;.0485,2.3836,-3.0582;-1.085,-.2951,.7611;-.329,.9752,1.3351;-1.0136,1.7194,-2.1564;-2.0258,-.4041,.9342;2.3597,.2025,1.3408;2.3297,.0474,.3861;.9638,-1.8994,2.163;.1057,-1.5307,1.9006;1.0517,-2.6951,1.6016;.3159,3.5483,-.066;-.0746,4.4092,.1096;-.0048,3.2468,-.9566;.7458,-3.8209,.1768;.1663,-3.2833,-.3886;1.3632,-4.2673,-.4088;-.7719,-.5622,-.6587;-.9357,-1.9273,-.9605;-1.6288,.2011,-1.4961;.5637,-.1682,-.8722; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF9 #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/ CONF98 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 51 811.3996854676 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) -0.0260248020 0.000000 1.062743 0.000000 1.019172 1.709306 0.000000 2.827076 1.921206 3.581590 0.000000 4.220110 4.578632 3.491960 5.818823 0.000000 4.764794 4.935406 4.064493 5.990459 0.962241 0.000000 2.578859 2.867834 3.094996 3.254732 4.273032 4.800776 0.000000 1.012788 1.629362 1.647673 2.868724 4.040788 4.628949 1.585803 0.000000 4.037752 4.400494 3.506271 5.456066 0.976148 1.543564 3.546113 3.634921 0.000000 3.227770 3.692508 3.702600 4.113564 4.671321 5.292792 0.962736 2.223110 3.884022 0.000000 2.486261 1.434894 3.031880 0.998657 5.299517 5.426829 3.528449 2.797588 5.090258 4.445872 0.000000 2.831504 1.902337 3.168861 1.542732 4.743574 4.746083 3.452274 2.971550 4.520812 4.412971 0.967644 0.000000 3.639044 3.099270 4.536816 1.685184 6.553921 6.814948 2.955821 3.258905 5.971879 3.561358 2.653816 2.968704 0.000000 3.202628 2.922102 4.080006 2.100737 5.962193 6.317829 2.059838 2.605487 5.317431 2.597315 2.897965 3.119355 0.970149 0.000000 4.400805 3.824838 5.219485 2.260808 6.798375 6.965204 3.321450 3.930513 6.154365 3.894185 3.189886 3.260734 0.977793 1.529751 0.000000 2.551582 3.070768 1.534332 4.864676 2.657948 3.222045 4.173528 2.999929 3.079278 4.701624 4.165449 4.064023 5.921662 5.450520 6.504075 0.000000 3.184016 3.835914 2.198869 5.701245 3.124757 3.762082 4.855467 3.654913 3.640200 5.258782 5.013749 4.988168 6.715124 6.206635 7.346126 0.961418 0.000000 3.069248 3.528918 2.140312 5.137302 1.668660 2.272584 4.081943 3.242971 2.188580 4.581337 4.487371 4.181927 6.095361 5.567776 6.554903 0.993460 1.578894 0.000000 5.677108 5.158894 6.327401 3.747310 7.011518 7.031925 4.015548 5.049756 6.263774 4.464266 4.488641 4.185323 2.772163 2.937039 1.841493 7.385778 8.271161 7.197247 0.000000 5.338446 4.941313 5.891309 3.844927 6.229129 6.265324 3.437596 4.620810 5.435473 3.852906 4.466903 4.046544 3.010383 2.883736 2.256351 6.840881 7.712361 6.556956 0.971911 0.000000 6.342364 5.736061 6.928464 4.249256 7.380217 7.278864 4.810472 5.778293 6.674122 5.311589 4.902341 4.492491 3.518617 3.795187 2.571092 7.892895 8.810018 7.657155 0.960962 1.549605 0.000000 3.385863 3.454311 3.604915 3.659199 3.575985 3.886930 1.478273 2.556391 2.739909 2.033413 3.793404 3.329145 3.572552 2.873722 3.603330 4.293108 5.078481 3.896832 3.690640 2.890949 4.283543 0.000000 4.609361 4.529856 4.953600 4.181311 4.728772 4.894145 2.377032 3.749997 3.838579 2.664304 4.548810 4.046668 3.655856 3.070432 3.332205 5.687593 6.483618 5.257125 2.776073 1.838495 3.326371 1.407619 0.000000 3.986756 4.312265 3.887320 4.928177 2.732227 3.164961 2.374172 3.210008 1.766277 2.535789 4.894529 4.385918 4.952062 4.188671 5.016869 4.126816 4.764612 3.493494 4.961265 4.073083 5.486439 1.420604 2.301614 0.000000 3.107949 2.838076 3.215654 3.007488 3.330478 3.399399 2.324193 2.641309 2.774913 3.166065 2.874148 2.179185 3.517070 3.123219 3.569764 3.811053 4.724813 3.463004 3.804721 3.177335 4.201917 1.408702 2.313013 2.309248 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1048,1.9118,.8098;-.4967,2.2124,-.0084;-2.0316,1.6424,.4825;1.339,2.2333,-.5748;-3.183,-1.4257,-.7236;-3.0958,-1.646,-1.6562;.3178,-.1632,1.3763;-.6367,1.0844,1.159;-2.3697,-1.7589,-.2988;.3374,-.6002,2.234;.4748,2.3953,-1.0484;.3648,1.6013,-1.5905;2.505,1.6047,.4668;1.9645,1.023,1.0242;3.1271,.9893,.0304;-3.3745,1.1425,-.0662;-4.2032,1.309,.3919;-3.368,.1882,-.3423;3.7799,-.6097,-.6083;3.0364,-1.2143,-.4462;4.1357,-.8377,-1.4714;.2386,-1.1505,.2789;1.4379,-1.8795,.1723;-.831,-2.0547,.5165;-.0089,-.4345,-.9088; 0.9039808 0.5281315 0.3926160 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= 5.34D-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 -860.032823190214 -860.071560860719 -0.038737670505 -860.071757521452 -0.000196660733 -860.072069678069 -0.000312156618 -860.072087439634 -0.000017761565 -860.072088775429 -0.000001335796 -860.072088862497 -0.000000087068 -860.072088877626 -0.000000015129 -860.072088877701 -0.000000000075 -860.072088877851 -0.000000000150 -860.072088878 10 8.572757120548e+02 -3.663268285286e+03 1.134546823688e+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. PT1461.500S Tue Apr 25 02:23:03 2023 -24.64809 -24.64526 -24.64447 -19.19215 -19.15830 -19.14954 -19.14945 -19.14540 -19.13362 -19.12324 -6.85417 -1.20061 -1.15815 -1.15727 -1.09862 -1.05018 -1.03977 -1.03200 -1.02733 -1.02312 -1.00678 -0.60563 -0.58618 -0.58471 -0.57354 -0.56198 -0.55443 -0.55035 -0.53595 -0.52278 -0.50561 -0.50125 -0.46767 -0.44416 -0.43784 -0.43395 -0.42010 -0.41802 -0.41313 -0.40462 -0.39722 -0.38916 -0.38220 -0.37380 -0.37266 -0.35995 -0.34821 -0.34587 -0.34173 -0.33085 -0.31724 -0.02106 0.00160 0.01007 0.02318 0.03701 0.06141 0.07697 0.08216 0.08666 0.09440 0.11137 0.11691 0.11885 0.12788 0.13497 0.13968 0.14886 0.15256 0.15729 0.16175 0.16676 0.17409 0.18076 0.18452 0.19052 0.20362 0.20684 0.20765 0.21290 0.22224 0.23172 0.23409 0.23764 0.24251 0.24539 0.25131 0.25986 0.26455 0.26785 0.27389 0.27980 0.28940 0.29252 0.29753 0.30272 0.30472 0.31423 0.31814 0.33122 0.34561 0.34864 0.36038 0.37770 0.38179 0.39310 0.40685 0.41973 0.42800 0.44759 0.45641 0.46015 0.46475 0.46747 0.47586 0.48353 0.48481 0.49722 0.50559 0.51031 0.51252 0.51875 0.53055 0.53876 0.54941 0.55959 0.57184 0.58637 0.59607 0.60515 0.61341 0.61540 0.63305 0.63867 0.65144 0.66012 0.68059 0.68155 0.69086 0.69999 0.70919 0.71767 0.73124 0.76335 0.77273 0.77935 0.79364 0.80566 0.80742 0.81251 0.81737 0.83486 0.85030 0.86299 0.87346 0.88205 0.89091 0.89591 0.90643 0.91571 0.93106 0.93577 0.94062 0.95358 0.95678 0.96025 0.97532 0.97897 0.99615 1.00426 1.01046 1.01904 1.02055 1.02884 1.04092 1.04556 1.05869 1.06920 1.07430 1.08181 1.08930 1.10436 1.11118 1.11427 1.12997 1.13921 1.14161 1.14860 1.15974 1.17291 1.17649 1.19161 1.19824 1.21324 1.22142 1.23151 1.23440 1.24050 1.24624 1.26479 1.27581 1.28973 1.29814 1.30905 1.31700 1.32251 1.32612 1.33584 1.35654 1.36183 1.37323 1.37817 1.39279 1.40116 1.41301 1.42056 1.42371 1.42792 1.45398 1.45584 1.46119 1.47104 1.49733 1.50468 1.50820 1.52619 1.53003 1.53534 1.54758 1.56743 1.58054 1.58411 1.60007 1.61586 1.63151 1.64099 1.65721 1.66360 1.67044 1.68695 1.69678 1.71477 1.72975 1.73456 1.74615 1.77500 1.77774 1.80128 1.81290 1.83031 1.84137 1.85063 1.87475 1.91152 1.94480 1.94909 1.99901 2.03368 2.03841 2.05597 2.07212 2.12418 2.12850 2.19593 2.20787 2.22094 2.22641 2.24447 2.28417 2.29850 2.34307 2.39987 2.44683 2.50338 2.56772 2.59981 2.66979 2.69916 2.70811 2.71797 2.72239 2.74409 2.76075 2.76816 2.78434 2.79823 2.82887 2.83360 2.86638 2.89890 2.92380 2.94987 2.98574 3.00981 3.06623 3.13293 3.14561 3.15864 3.17321 3.18663 3.18857 3.20239 3.25536 3.26730 3.28303 3.28745 3.30520 3.33720 3.34946 3.36391 3.37666 3.38728 3.38993 3.39561 3.40416 3.42147 3.43622 3.44966 3.46537 3.47061 3.47779 3.48714 3.49852 3.52162 3.53030 3.53481 3.57094 3.58286 3.60997 3.62376 3.71815 3.72656 3.77052 3.78972 3.83944 3.86944 3.90886 3.95492 3.96972 4.00282 4.01172 4.06300 4.08280 4.09247 4.10210 4.13923 4.14549 4.17000 4.17881 4.19011 4.20517 4.24124 4.26874 4.27656 4.28921 4.30774 4.32206 4.32543 4.35629 4.38732 4.57808 4.61803 4.62601 4.63116 4.63864 4.65851 4.67646 4.69349 4.70428 4.71615 4.73452 4.75133 4.76409 4.77192 4.78959 4.79351 4.81804 4.83845 4.85500 4.86384 4.87943 4.89668 4.90317 4.93359 4.93597 4.96523 4.98056 5.01116 5.02796 5.03928 5.04732 5.07229 5.07753 5.09534 5.10306 5.12181 5.12722 5.12730 5.14606 5.16109 5.17029 5.18160 5.19972 5.20806 5.21667 5.24404 5.25295 5.26121 5.27877 5.28942 5.30542 5.31806 5.32588 5.35090 5.36011 5.38875 5.39887 5.41357 5.43129 5.44561 5.45305 5.46085 5.46706 5.48315 5.48867 5.51298 5.52253 5.53573 5.55057 5.56346 5.58409 5.58876 5.59730 5.60268 5.62102 5.64599 5.66221 5.70140 5.71072 5.74671 5.75388 5.77431 5.78343 5.79443 5.82459 5.83530 5.86221 5.90432 5.94149 6.09224 6.42679 6.50168 6.51128 6.51754 6.54649 6.61779 6.64719 6.65155 6.65821 6.66464 6.67319 6.70625 6.71641 6.74442 6.75787 6.77553 6.84248 6.86732 6.88153 6.91808 6.92078 6.93237 6.96844 6.96956 6.98721 6.99696 7.02501 7.02871 7.04138 7.05198 7.06739 7.08761 7.10304 7.15518 7.16723 7.25284 7.35565 7.38066 7.39234 7.45231 7.46520 7.66243 8.04420 8.07013 14.34384 14.34915 14.36141 14.37498 14.38120 14.39066 14.40028 14.40122 14.40853 14.41236 14.41555 14.41690 14.42368 14.43476 14.44238 14.45416 14.45565 14.46996 14.48521 14.50762 14.56363 14.64152 14.64499 14.65609 14.66361 14.67509 14.68274 14.80295 14.88205 14.97534 15.01979 15.03583 15.05800 15.07836 15.09414 16.01513 19.34349 19.36128 19.37041 19.38007 19.39633 19.40489 19.41370 19.44383 19.46535 19.48752 19.50740 19.57891 19.58196 19.63133 19.64245 49.97729 49.99730 50.00166 50.01495 50.03764 50.06965 50.15320 66.99634 67.06475 67.07878 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 -0.838309 0.611496 0.578740 0.458038 -0.606645 0.228584 -0.960134 0.506196 0.345010 0.270355 -0.724239 0.277630 -0.681356 0.300503 0.378300 -0.734771 0.245509 0.492959 -0.608001 0.347997 0.234906 1.122590 -0.426478 -0.458389 -0.360491 -0.00000 -2.9483 0.0906 -0.5177 2.9948 -60.2470 -78.4049 -57.3369 -6.5660 -5.9325 4.1856 5.0826 -13.0753 7.9927 -6.5660 -5.9325 4.1856 -52.6301 -17.6421 -1.5173 -11.0188 3.4320 -28.8428 3.0546 -18.7580 -5.7141 -9.9088 -1719.3673 -1070.2529 -238.6233 -149.6192 -167.6256 -29.6229 33.2101 4.4321 3.7955 -495.2385 -289.3777 -215.7827 59.2661 -5.8058 1.7789 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF98 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0720889 RMSD=2.505e-09 Dipole=0.0243046,1.1078589,-0.4004133 Quadrupole=-1.8670154,5.8265121,-3.9594967,-4.0027107,-8.4828476,3.2370402 PG=C01 [X(B1F3H14O7)] 0 0.3612142244 1.6510088759 1.639503171 0 1.2791212571 1.1226141633 1.5519396295 0 0.3436751926 2.4404230356 0.9951197951 0 2.0038985719 -0.6482974605 1.7239914157 0 -0.5923806749 2.5745925778 -2.3663652609 0 0.0484980276 2.3835748407 -3.058242496 0 -1.085009471 -0.2951004769 0.7610907422 0 -0.3290055554 0.9752415079 1.3350773565 0 -1.0136218756 1.7194202856 -2.1563615334 0 -2.0257518991 -0.4041080698 0.9342450685 0 2.3597374249 0.2025011933 1.3407981574 0 2.3297066379 0.047412987 0.3861355158 0 0.9637982992 -1.8994045886 2.1630434273 0 0.1056750732 -1.5307132316 1.9005923677 0 1.0516625883 -2.6951313117 1.6016358391 0 0.3158624157 3.5483104592 -0.0660057075 0 -0.074557685 4.4091617854 0.1095830081 0 -0.0047538493 3.2467503088 -0.9566403303 0 0.7457499478 -3.820946276 0.1768357245 0 0.1662731867 -3.2833196604 -0.3886504182 0 1.3632316407 -4.2672703897 -0.4087909488 0 -0.7718791358 -0.5621962306 -0.6587337367 0 -0.9356548137 -1.9272974124 -0.9605097352 0 -1.62882721 0.2011118325 -1.496060074 0 0.5636624233 -0.1682412409 -0.8722071455