Gaussian 16 GINC-FRESNEDILLAS LAMSABHI Optimization 7H2O-BF3/ CONF34 gas EM64L-G16RevC.01 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 25 25 51 51 326 (5D, 7F) 6-311+G(d,p) 69 69 C1[X(BF3H14O7)] C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 179.80200959999996 0 1 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6516,1.8511,1.0458;1.3726,1.2403,1.4715;.9663,2.0695,.0575;1.7388,-.5324,2.3032;2.3312,-.5088,-.9816;2.8152,-1.1043,-1.5563;-1.3173,.2153,.8878;-.1783,1.274,.9742;1.4476,-.8939,-.8616;-2.1772,.5392,1.1692;2.3121,.1688,1.9175;2.6642,-.1973,1.0948;.3958,-1.5756,2.7618;.3535,-2.3806,2.2394;-.3702,-1.0697,2.4648;1.4032,2.1575,-1.2893;1.891,1.3287,-1.4283;.6096,2.1148,-1.8788;-.8516,1.8425,-2.6568;-1.3095,1.1064,-2.2188;-.8685,1.6464,-3.5948;-1.4609,-.8484,-.1235;-.1676,-1.3965,-.3213;-2.3323,-1.815,.3191;-1.9109,-.324,-1.353; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071789/Gau-32995.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071789/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF34/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/ CONF34 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 1 1 1 2 3 4 4 5 5 7 7 7 9 11 13 13 16 16 18 19 19 20 22 22 22 2 3 8 11 16 11 13 6 9 8 10 22 23 12 14 15 17 18 19 20 21 25 23 24 25 1.0364 1.06 1.0134 1.4931 1.4186 0.9844 1.7613 0.9587 0.9714 1.5574 0.9611 1.4747 1.7758 0.9669 0.9606 0.9648 0.9717 0.9895 1.6776 0.9713 0.9584 1.7769 1.4184 1.3746 1.4105 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 3 6 8 8 10 2 2 4 4 4 14 3 3 17 18 18 20 7 7 7 23 23 24 9 20 1 1 1 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 23 25 3 8 8 9 10 22 22 4 12 12 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 22 22 107.3289 105.2561 107.1295 106.677 114.1417 126.8407 110.902 105.176 104.2786 106.0091 112.8552 102.3937 103.7144 103.7354 108.4132 106.2948 108.9347 120.1665 106.1335 106.5921 110.3723 111.1408 110.5601 108.2437 109.8667 139.6697 128.0298 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 1 1 11 1 5 16 19 1 1 11 1 5 16 19 2 3 4 8 9 18 20 2 3 4 8 9 18 20 11 16 13 7 23 19 25 11 16 13 7 23 19 25 5 9 8 4 1 7 1 5 9 8 4 1 7 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 171.7578 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.664 165.5653 172.3806 169.0251 169.2188 174.9129 186.7758 179.8274 178.1663 182.866 185.4557 181.8773 186.6312 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 2 2 3 3 3 3 8 8 2 2 8 8 6 2 2 12 12 8 8 8 10 10 10 3 3 17 17 18 21 7 24 25 7 23 24 1 1 1 1 1 1 1 1 1 1 1 1 5 11 11 11 11 7 7 7 7 7 7 16 16 16 16 19 19 22 22 22 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 23 13 13 13 13 22 22 22 22 22 22 19 19 19 19 25 25 23 23 23 25 25 25 10 22 10 22 4 12 4 12 17 18 17 18 22 14 15 14 15 23 24 25 23 24 25 20 21 20 21 22 22 9 9 9 20 20 20 134.835 -76.928 -113.0227 35.2143 -131.7059 -22.0583 -20.4795 89.1681 28.2729 139.471 -82.102 29.0961 -142.0662 113.7778 5.3281 6.9171 -101.5325 42.274 162.3763 -75.4654 -171.3002 -51.1979 70.9604 -44.0766 -165.0959 63.9855 -57.0337 13.4638 141.8521 -60.8872 179.1316 58.7473 46.9365 -69.7962 169.3878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 337 A 326 A 508 337 819.9178834076 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= 1.35D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 87 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00007 0.00105 0.00144 0.00217 0.00386 0.00537 0.00622 0.00811 0.00971 0.01140 0.01293 0.01636 0.01900 0.01984 0.02203 0.02306 0.02474 0.02919 0.03203 0.03386 0.03539 0.04005 0.04105 0.04444 0.04725 0.05392 0.05953 0.06091 0.06625 0.06731 0.07465 0.07617 0.08405 0.08734 0.09356 0.09640 0.10300 0.10891 0.11839 0.12054 0.13361 0.13931 0.14522 0.14965 0.16176 0.18453 0.18688 0.23905 0.32539 0.35016 0.37985 0.38953 0.41631 0.45069 0.48004 0.48561 0.50533 0.52011 0.52201 0.53336 0.53957 0.54780 0.55205 0.55438 0.55795 0.58018 0.65909 1.36634 2.25590 -3.19262854e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 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 1.96669 1.97946 1.91022 2.82797 2.77352 1.85941 3.37520 1.81844 1.84293 3.01206 1.81971 2.80572 3.31094 1.83939 1.81840 1.84301 1.83821 1.86421 3.25476 1.84204 1.81626 3.38610 2.69809 2.61319 2.67908 1.85168 1.83026 1.88131 1.86785 2.05519 2.03989 1.93659 1.82798 1.82339 1.85273 2.18781 1.80970 1.83842 1.83438 1.92056 1.84950 1.96514 2.20802 1.86304 1.84393 1.93611 1.92006 1.93026 1.89093 1.93974 2.93589 2.01713 3.00798 3.02085 2.78743 2.95950 2.73002 2.97244 2.94826 3.26108 3.17816 3.14699 3.19870 3.09701 3.20332 3.12648 2.35421 -1.49985 -2.00610 0.42303 -2.25707 -0.34050 -0.31061 1.60596 0.34964 2.31268 -1.57120 0.39184 2.87592 2.34482 0.31539 0.49696 -1.53247 0.54718 2.63958 -1.49019 2.97086 -1.21993 0.93349 -0.51468 1.80010 1.40754 -2.56087 -0.43034 -2.87545 0.23873 -1.85751 2.29574 1.60876 -0.39901 -2.52314 -0.00003 0.00006 0.00004 0.00007 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00003 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 -0.00001 -0.00000 -0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00001 0.00002 -0.00004 0.00002 0.00002 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00003 0.00003 0.00000 -0.00008 0.00001 0.00002 0.00001 0.00005 -0.00001 -0.00004 0.00003 -0.00004 0.00002 0.00002 0.00001 -0.00004 -0.00000 0.00002 -0.00003 0.00001 0.00002 0.00001 0.00003 0.00001 -0.00000 0.00003 0.00004 0.00001 0.00002 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00000 0.00004 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00003 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00005 0.00001 0.00002 0.00002 -0.00008 -0.00019 -0.00015 -0.00000 -0.00002 -0.00000 0.00001 0.00047 -0.00001 -0.00011 -0.00018 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00019 0.00001 -0.00001 -0.00034 -0.00003 0.00003 0.00007 0.00002 -0.00004 -0.00000 0.00000 0.00008 -0.00018 0.00006 0.00005 0.00015 -0.00003 0.00033 0.00005 -0.00002 -0.00006 0.00016 0.00000 0.00019 -0.00022 0.00005 -0.00000 0.00001 0.00005 0.00002 -0.00001 -0.00007 0.00025 0.00044 -0.00007 0.00005 -0.00008 -0.00013 -0.00034 -0.00017 -0.00022 -0.00009 0.00004 0.00008 0.00010 0.00033 0.00021 0.00050 0.00021 0.00018 0.00017 0.00013 0.00004 0.00008 0.00003 0.00007 -0.00011 -0.00006 -0.00008 -0.00003 0.00095 0.00034 0.00012 0.00018 -0.00004 0.00015 0.00018 0.00014 0.00014 0.00017 0.00013 0.00034 0.00048 0.00027 0.00040 -0.00001 -0.00004 -0.00144 -0.00146 -0.00138 -0.00003 -0.00005 -0.00003 -0.00014 0.00012 0.00014 0.00060 -0.00024 -0.00001 0.00016 -0.00000 -0.00001 -0.00084 -0.00000 0.00015 -0.00002 -0.00002 -0.00000 -0.00004 0.00002 -0.00003 0.00030 -0.00004 0.00000 0.00066 0.00007 -0.00003 -0.00017 -0.00007 0.00014 0.00001 0.00002 0.00042 0.00009 -0.00003 -0.00025 -0.00014 0.00001 -0.00057 0.00002 -0.00006 0.00012 0.00005 0.00002 -0.00031 0.00045 -0.00007 -0.00011 -0.00001 -0.00000 -0.00003 0.00004 0.00011 0.00006 0.00008 0.00008 0.00003 0.00011 0.00030 0.00024 0.00010 0.00000 0.00006 -0.00004 -0.00003 -0.00012 -0.00009 -0.00027 -0.00032 -0.00032 0.00024 -0.00025 0.00031 -0.00000 -0.00011 0.00003 -0.00008 0.00012 0.00021 -0.00002 0.00008 0.00026 -0.00061 -0.00023 -0.00039 -0.00000 -0.00032 -0.00043 -0.00030 0.00042 0.00031 0.00044 -0.00052 -0.00061 -0.00030 -0.00039 0.00061 0.00042 0.00002 0.00012 -0.00002 -0.00037 -0.00025 -0.00031 -0.00012 0.00013 0.00006 0.00041 -0.00039 -0.00001 0.00015 -0.00000 0.00000 -0.00037 -0.00001 0.00004 -0.00019 -0.00002 -0.00000 -0.00003 0.00001 -0.00002 0.00010 -0.00002 -0.00001 0.00032 0.00003 -0.00001 -0.00010 -0.00005 0.00009 0.00000 0.00002 0.00050 -0.00009 0.00002 -0.00020 0.00000 -0.00002 -0.00023 0.00007 -0.00008 0.00006 0.00021 0.00002 -0.00012 0.00023 -0.00001 -0.00011 0.00000 0.00004 -0.00001 0.00003 0.00004 0.00030 0.00052 0.00001 0.00007 0.00003 0.00017 -0.00010 -0.00007 -0.00021 -0.00003 -0.00000 0.00005 -0.00002 0.00025 -0.00005 0.00018 -0.00011 0.00042 -0.00009 0.00044 0.00004 -0.00003 0.00006 -0.00001 0.00001 0.00016 -0.00010 0.00005 0.00121 -0.00027 -0.00011 -0.00021 -0.00004 -0.00017 -0.00025 -0.00017 0.00056 0.00048 0.00056 -0.00018 -0.00014 -0.00003 0.00001 0.00060 0.00038 -0.00141 -0.00134 -0.00141 -0.00040 -0.00031 -0.00034 1.96657 1.97960 1.91028 2.82838 2.77313 1.85939 3.37535 1.81844 1.84294 3.01169 1.81970 2.80577 3.31074 1.83938 1.81840 1.84298 1.83823 1.86420 3.25486 1.84202 1.81626 3.38641 2.69813 2.61319 2.67898 1.85163 1.83035 1.88131 1.86787 2.05568 2.03980 1.93661 1.82778 1.82339 1.85271 2.18757 1.80977 1.83834 1.83444 1.92078 1.84952 1.96502 2.20825 1.86303 1.84382 1.93611 1.92010 1.93025 1.89096 1.93978 2.93619 2.01765 3.00799 3.02092 2.78746 2.95968 2.72992 2.97237 2.94805 3.26105 3.17816 3.14704 3.19867 3.09726 3.20327 3.12666 2.35411 -1.49943 -2.00618 0.42347 -2.25703 -0.34054 -0.31055 1.60595 0.34965 2.31283 -1.57130 0.39189 2.87713 2.34454 0.31528 0.49675 -1.53251 0.54701 2.63934 -1.49036 2.97142 -1.21944 0.93405 -0.51486 1.79996 1.40751 -2.56086 -0.42974 -2.87506 0.23732 -1.85885 2.29433 1.60836 -0.39931 -2.52348 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000023 0.001219 0.000357 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.269101e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 3 4 4 5 5 7 7 7 9 11 13 13 16 16 18 19 19 20 22 22 22 2 3 8 11 16 11 13 6 9 8 10 22 23 12 14 15 17 18 19 20 21 25 23 24 25 1.0407 1.0475 1.0108 1.4965 1.4677 0.984 1.7861 0.9623 0.9752 1.5939 0.9629 1.4847 1.7521 0.9734 0.9623 0.9753 0.9727 0.9865 1.7223 0.9748 0.9611 1.7918 1.4278 1.3828 1.4177 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 3 6 8 8 10 2 2 4 4 4 14 3 3 17 18 18 20 7 7 7 23 23 24 9 20 1 1 1 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 23 25 3 8 8 9 10 22 22 4 12 12 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 22 22 106.0934 104.8659 107.7911 107.0197 117.7535 116.877 110.9583 104.7354 104.4723 106.1534 125.3523 103.6883 105.3339 105.1023 110.0402 105.9685 112.5942 126.5101 106.7443 105.6495 110.9309 110.0112 110.5958 108.3423 111.1387 168.2139 115.5728 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 1 1 11 1 5 16 19 1 1 11 1 5 16 2 3 4 8 9 18 20 2 3 4 8 9 18 11 16 13 7 23 19 25 11 16 13 7 23 19 5 9 8 4 1 7 1 5 9 8 4 1 7 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 172.3445 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.0818 159.708 169.5671 156.4187 170.3084 168.9231 186.8462 182.0953 180.3091 183.2718 177.4456 183.5367 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 2 2 3 3 3 3 8 8 2 2 8 8 6 2 2 12 12 8 8 8 10 10 10 3 3 17 17 18 21 7 24 25 7 23 1 1 1 1 1 1 1 1 1 1 1 1 5 11 11 11 11 7 7 7 7 7 7 16 16 16 16 19 19 22 22 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 23 13 13 13 13 22 22 22 22 22 22 19 19 19 19 25 25 23 23 23 25 25 10 22 10 22 4 12 4 12 17 18 17 18 22 14 15 14 15 23 24 25 23 24 25 20 21 20 21 22 22 9 9 9 20 20 134.8865 -85.9349 -114.941 24.2376 -129.3208 -19.5094 -17.7966 92.0148 20.0327 132.5066 -90.0229 22.4509 164.7779 134.3481 18.0703 28.4738 -87.804 31.3513 151.237 -85.3815 170.2176 -69.8966 53.4848 -29.4889 103.138 80.646 -146.7271 -24.6566 -164.751 13.6784 -106.4274 131.536 92.1751 -22.8614 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 1 Grimme-D3(BJ) -0.0268408286 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:.6516,1.8511,1.0458;1.3726,1.2403,1.4715;.9663,2.0695,.0574;1.7388,-.5324,2.3032;2.3312,-.5088,-.9816;2.8152,-1.1043,-1.5563;-1.3173,.2153,.8878;-.1783,1.274,.9742;1.4476,-.8939,-.8616;-2.1772,.5392,1.1692;2.3121,.1688,1.9175;2.6642,-.1972,1.0948;.3958,-1.5756,2.7618;.3535,-2.3806,2.2394;-.3702,-1.0697,2.4648;1.4032,2.1575,-1.2893;1.891,1.3287,-1.4283;.6096,2.1148,-1.8788;-.8516,1.8425,-2.6568;-1.3095,1.1064,-2.2188;-.8685,1.6464,-3.5948;-1.4609,-.8484,-.1235;-.1676,-1.3965,-.3213;-2.3323,-1.815,.3191;-1.9109,-.324,-1.353; 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0.7139274 0.6866503 0.4588637 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= 1.32D-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 -6.13243938e-01 -6.11964097e-01 9.78316663e-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 0.000621248 0.001865716 0.001120557 -0.001377923 0.001406695 -0.000988150 -0.000323586 -0.000463607 0.002261228 0.000160869 -0.001519002 0.000811959 0.001705719 0.005327132 0.003153527 0.001806285 -0.002249557 -0.001975724 0.002190579 0.002571167 0.003858537 -0.000504391 -0.000951725 -0.000310165 -0.004894856 -0.002953883 0.000348566 -0.001948018 -0.000199782 0.000010126 0.001184576 0.001218868 0.001659605 0.001284332 -0.001661397 -0.003060544 0.002865912 0.001280921 0.002351115 -0.000563190 -0.003330138 -0.001661890 -0.004257165 0.002568027 -0.002729804 0.000742270 0.001984720 -0.000740832 0.001220609 -0.002251329 -0.000780108 0.000654926 0.000145026 -0.000799225 0.001607679 0.002682056 0.001101234 -0.002693111 -0.003970159 0.001499171 -0.000932139 -0.000084814 -0.003537648 -0.002042412 0.000328171 0.001570637 0.009077083 -0.001258982 -0.000230253 -0.004363342 -0.006159183 0.003274699 -0.001221955 0.005675059 -0.006206616 0.009077083 0.002609810 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.032036977853 -860.032037586244 -0.000000608391 -860.032037578102 0.000000008142 -860.032037599731 -0.000000021629 -860.032037600015 -0.000000000284 -860.032037600021 -0.000000000006 -860.032037600 6 8.574110256394e+02 -3.691623476649e+03 1.148453870282e+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) PT35479.900S Mon Apr 24 22:52:01 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 -0.628327 0.406784 0.457335 0.408804 -0.648443 0.315700 -0.858408 0.466625 0.292156 0.297992 -0.647339 0.320017 -0.541686 0.263647 0.292302 -0.693008 0.342145 0.440318 -0.634730 0.320345 0.282698 0.962068 -0.450646 -0.362791 -0.403556 -0.00000 -24.65457 -24.64858 -24.63441 -19.18934 -19.16886 -19.14918 -19.14657 -19.14645 -19.14585 -19.14134 -6.86352 -1.20383 -1.16353 -1.15478 -1.09724 -1.05823 -1.04359 -1.03802 -1.03335 -1.02829 -1.02185 -0.60237 -0.59621 -0.58542 -0.57671 -0.56371 -0.56223 -0.55874 -0.54924 -0.53182 -0.50499 -0.50362 -0.46365 -0.44772 -0.44100 -0.43279 -0.42706 -0.41963 -0.41467 -0.40863 -0.40020 -0.39213 -0.39128 -0.37195 -0.37085 -0.36316 -0.34775 -0.34674 -0.34253 -0.33989 -0.33342 -0.02246 -0.00004 0.00684 0.03214 0.04159 0.06857 0.07385 0.07591 0.09428 0.09805 0.10170 0.11426 0.12925 0.13130 0.13731 0.14209 0.14871 0.15358 0.15672 0.16616 0.17534 0.17959 0.18306 0.19366 0.20105 0.21541 0.21649 0.21852 0.21990 0.22514 0.22946 0.24019 0.24254 0.25193 0.25767 0.25934 0.26522 0.26925 0.27385 0.27760 0.29042 0.29344 0.29460 0.30968 0.31095 0.31775 0.32889 0.33772 0.34551 0.34932 0.36800 0.38574 0.38892 0.40013 0.42163 0.43373 0.45245 0.46610 0.47384 0.47626 0.48958 0.49509 0.50908 0.51941 0.53354 0.53564 0.54592 0.55751 0.56216 0.57606 0.58561 0.59543 0.59954 0.61223 0.61709 0.63134 0.64283 0.66483 0.67595 0.76911 0.91065 0.91429 0.93998 0.94559 0.95282 0.96566 0.96665 0.98265 0.99844 1.00132 1.01198 1.01699 1.02707 1.03076 1.03610 1.04653 1.06304 1.07920 1.09367 1.11210 1.11676 1.14044 1.17942 1.20812 1.23869 1.25093 1.26937 1.27191 1.29023 1.30604 1.31468 1.33025 1.34756 1.35090 1.35229 1.35668 1.37130 1.38375 1.38749 1.40002 1.41277 1.42376 1.43184 1.44301 1.45481 1.46254 1.47067 1.50205 1.51102 1.52252 1.52773 1.53625 1.55107 1.55967 1.57413 1.59035 1.62432 1.63778 1.64992 1.67389 1.68638 1.71009 1.71526 1.74384 1.76746 1.77754 1.79280 1.83500 1.84451 1.94283 1.99117 2.00223 2.02096 2.03460 2.08321 2.09711 2.14526 2.15026 2.16637 2.19746 2.23266 2.26157 2.28509 2.30189 2.34417 2.37210 2.38921 2.40399 2.43374 2.45656 2.46882 2.50854 2.50965 2.62303 2.62867 2.65821 2.67178 2.70373 2.72151 2.73857 2.76796 2.78827 2.84329 2.91935 3.05062 3.06472 3.08590 3.10170 3.11046 3.12159 3.12562 3.14338 3.15070 3.16847 3.17819 3.19529 3.20598 3.28308 3.28671 3.29005 3.30195 3.30382 3.32425 3.33232 3.49687 3.49932 3.65809 3.67062 3.69994 3.71684 3.72959 3.77697 3.79817 3.80653 3.82115 3.83779 3.84541 3.85357 3.86651 3.87758 3.88801 3.89483 3.90261 3.91115 3.91655 3.92170 3.96680 3.97396 4.08861 4.23227 4.25499 4.37348 4.64998 4.71243 4.94826 4.95736 4.97596 4.99150 5.00084 5.07400 5.16762 5.30931 5.32823 5.37473 5.37759 5.39857 5.43856 5.54381 5.62976 5.63105 5.64440 5.67305 5.67503 5.70369 5.75558 6.30995 6.35518 6.38496 6.39553 6.42962 6.47702 6.49988 6.63268 6.72289 14.56618 49.86356 49.86981 49.87523 49.88268 49.91123 49.94717 49.96119 66.83060 66.84376 66.85686 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 -0.611451 0.405967 0.470466 0.389070 -0.650063 0.313640 -0.843964 0.444697 0.298107 0.301041 -0.646299 0.344929 -0.621869 0.276673 0.342101 -0.676884 0.321931 0.423255 -0.647098 0.318251 0.289422 0.973919 -0.464433 -0.373866 -0.377541 -0.00000 -3.46949412e-01 -4.69334655e-01 3.48745266e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8819 -1.1929 0.8864 1.7281 -65.4139 -76.1376 -58.9431 4.0217 8.1464 -12.3491 1.4176 -9.3061 7.8884 4.0217 8.1464 -12.3491 -70.1462 0.4074 27.9359 9.6035 16.2663 5.3962 3.9699 -5.0641 8.2127 1.3878 -1120.9311 -1262.1193 -346.8392 46.3815 126.6956 7.9365 -87.3184 16.5744 -85.2873 -444.7454 -280.1636 -218.2099 21.3109 8.4488 -3.1412 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0320376 8.98E-9 3.166E-5 1.1382868,-0.3977501,-0.7405367,-11.5154272,-5.4387766,-2.9019283 C01 [X(B1F3H14O7)] 0.3959867 0.0806988 -0.5467673 0.000029484 -0.000027483 0.000086895 -0.000057381 0.000065644 -0.000045554 0.000028018 0.000015817 -0.000097874 -0.000003419 0.000003707 -0.000003324 -0.000009930 -0.000002040 0.000019881 0.000001175 0.000006117 -0.000001653 0.000031918 0.000086303 0.000025270 -0.000049377 -0.000043656 -0.000008154 -0.000004243 -0.000010969 -0.000016607 -0.000006813 -0.000022938 0.000002709 0.000053730 -0.000063171 0.000001037 -0.000006043 0.000012161 0.000006267 -0.000018734 -0.000001989 -0.000004484 0.000008445 0.000004050 0.000000680 0.000013912 -0.000003713 0.000011418 -0.000021019 0.000008332 0.000047768 0.000011584 -0.000010311 -0.000015912 0.000005649 -0.000015830 0.000012268 -0.000016701 0.000013560 -0.000010521 0.000029950 0.000014763 -0.000013651 -0.000009493 -0.000002580 -0.000003850 -0.000051377 -0.000028134 -0.000086540 0.000023105 0.000019258 0.000049310 0.000005046 0.000003645 -0.000001786 0.000012516 -0.000020543 0.000046408 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:.651,1.8258,1.0457;1.3731,1.1956,1.4512;.9391,1.9968,.0532;1.7422,-.5836,2.2607;2.5315,-.5303,-.8962;3.069,-1.1268,-1.4266;-1.344,.1685,1.0471;-.1959,1.274,1.0307;1.6169,-.8675,-.9262;-2.2174,.4336,1.3538;2.3172,.1123,1.8693;2.6536,-.2535,1.0323;.2608,-1.4654,2.7277;.1006,-2.4025,2.5793;-.4464,-1.0026,2.2411;1.4169,2.0674,-1.3327;1.9956,1.2931,-1.4411;.6648,1.9335,-1.9568;-.7393,1.4818,-2.8463;-1.3251,.8861,-2.3442;-1.3084,2.0677,-3.3528;-1.4441,-.7129,-.1435;-.1112,-.8456,-.6377;-1.9613,-1.9488,.1989;-2.2309,-.0889,-1.1443; Gaussian 16 GINC-FRESNEDILLAS LAMSABHI Optimization 7H2O-BF3/ CONF34 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:.651,1.8258,1.0457;1.3731,1.1956,1.4512;.9391,1.9968,.0532;1.7422,-.5836,2.2607;2.5315,-.5303,-.8962;3.069,-1.1268,-1.4266;-1.344,.1685,1.0471;-.1959,1.274,1.0307;1.6169,-.8675,-.9262;-2.2174,.4336,1.3538;2.3172,.1123,1.8693;2.6536,-.2535,1.0323;.2608,-1.4654,2.7277;.1006,-2.4025,2.5793;-.4464,-1.0026,2.2411;1.4169,2.0674,-1.3327;1.9956,1.2931,-1.4411;.6648,1.9335,-1.9568;-.7393,1.4818,-2.8463;-1.3251,.8861,-2.3442;-1.3084,2.0677,-3.3528;-1.4441,-.7129,-.1435;-.1112,-.8456,-.6377;-1.9613,-1.9488,.1989;-2.2309,-.0889,-1.1443; Optimization 7H2O-BF3/ CONF34 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/CONF34/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 3 4 4 5 5 7 7 7 9 11 13 13 16 16 18 19 19 20 22 22 22 2 3 8 11 16 11 13 6 9 8 10 22 23 12 14 15 17 18 19 20 21 25 23 24 25 1.0407 1.0475 1.0108 1.4965 1.4677 0.984 1.7861 0.9623 0.9752 1.5939 0.9629 1.4847 1.7521 0.9734 0.9623 0.9753 0.9727 0.9865 1.7223 0.9748 0.9611 1.7918 1.4278 1.3828 1.4177 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 3 6 8 8 10 2 2 4 4 4 14 3 3 17 18 18 20 7 7 7 23 23 24 9 20 1 1 1 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 23 25 3 8 8 9 10 22 22 4 12 12 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 22 22 106.0934 104.8659 107.7911 107.0197 117.7535 116.877 110.9583 104.7354 104.4723 106.1534 125.3523 103.6883 105.3339 105.1023 110.0402 105.9685 112.5942 126.5101 106.7443 105.6495 110.9309 110.0112 110.5958 108.3423 111.1387 168.2139 115.5728 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 1 1 11 1 5 16 19 1 1 11 1 5 16 19 2 3 4 8 9 18 20 2 3 4 8 9 18 20 11 16 13 7 23 19 25 11 16 13 7 23 19 25 5 9 8 4 1 7 1 5 9 8 4 1 7 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 172.3445 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.0818 159.708 169.5671 156.4187 170.3084 168.9231 186.8462 182.0953 180.3091 183.2718 177.4456 183.5367 179.1341 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 2 2 3 3 3 3 8 8 2 2 8 8 6 2 2 12 12 8 8 8 10 10 10 3 3 17 17 18 21 7 24 25 7 23 24 1 1 1 1 1 1 1 1 1 1 1 1 5 11 11 11 11 7 7 7 7 7 7 16 16 16 16 19 19 22 22 22 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 23 13 13 13 13 22 22 22 22 22 22 19 19 19 19 25 25 23 23 23 25 25 25 10 22 10 22 4 12 4 12 17 18 17 18 22 14 15 14 15 23 24 25 23 24 25 20 21 20 21 22 22 9 9 9 20 20 20 134.8865 -85.9349 -114.941 24.2376 -129.3208 -19.5094 -17.7966 92.0148 20.0327 132.5066 -90.0229 22.4509 164.7779 134.3481 18.0703 28.4738 -87.804 31.3513 151.237 -85.3815 170.2176 -69.8966 53.4848 -29.4889 103.138 80.646 -146.7271 -24.6566 -164.751 13.6784 -106.4274 131.536 92.1751 -22.8614 -144.5651 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00006 0.00092 0.00096 0.00162 0.00239 0.00377 0.00433 0.00643 0.00707 0.00734 0.01035 0.01059 0.01187 0.01246 0.01352 0.01447 0.01623 0.01678 0.01811 0.01951 0.02208 0.02281 0.02620 0.02785 0.02939 0.03066 0.03313 0.03354 0.03973 0.04108 0.04555 0.05233 0.05373 0.05668 0.06174 0.06285 0.07213 0.07981 0.08362 0.08612 0.09650 0.10106 0.10411 0.11754 0.13670 0.14003 0.15777 0.21420 0.23181 0.25012 0.28600 0.31363 0.33421 0.38897 0.39612 0.42393 0.45052 0.46673 0.47214 0.48478 0.48741 0.50164 0.50629 0.53544 0.54027 0.54088 0.54386 1.06468 1.35829 Angle between quadratic step and forces= 66.84 degrees. 1 2 3 0.00158952 0.00000826 0.00000000 0.00000939 0.00000029 0.00000029 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 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 1.96669 1.97946 1.91022 2.82797 2.77352 1.85941 3.37520 1.81844 1.84293 3.01206 1.81971 2.80572 3.31094 1.83939 1.81840 1.84301 1.83821 1.86421 3.25476 1.84204 1.81626 3.38610 2.69809 2.61319 2.67908 1.85168 1.83026 1.88131 1.86785 2.05519 2.03989 1.93659 1.82798 1.82339 1.85273 2.18781 1.80970 1.83842 1.83438 1.92056 1.84950 1.96514 2.20802 1.86304 1.84393 1.93611 1.92006 1.93026 1.89093 1.93974 2.93589 2.01713 3.00798 3.02085 2.78743 2.95950 2.73002 2.97244 2.94826 3.26108 3.17816 3.14699 3.19870 3.09701 3.20332 3.12648 2.35421 -1.49985 -2.00610 0.42303 -2.25707 -0.34050 -0.31061 1.60596 0.34964 2.31268 -1.57120 0.39184 2.87592 2.34482 0.31539 0.49696 -1.53247 0.54718 2.63958 -1.49019 2.97086 -1.21993 0.93349 -0.51468 1.80010 1.40754 -2.56087 -0.43034 -2.87545 0.23873 -1.85751 2.29574 1.60876 -0.39901 -2.52314 -0.00003 0.00006 0.00004 0.00007 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00003 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 -0.00001 -0.00000 -0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00001 0.00002 -0.00004 0.00002 0.00002 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00003 0.00003 0.00000 -0.00008 0.00001 0.00002 0.00001 0.00005 -0.00001 -0.00004 0.00003 -0.00004 0.00002 0.00002 0.00001 -0.00004 -0.00000 0.00002 -0.00003 0.00001 0.00002 0.00001 0.00003 0.00001 -0.00000 0.00003 0.00004 0.00001 0.00002 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00000 0.00004 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00003 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00005 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 -0.00133 0.00101 0.00039 0.00450 -0.00275 -0.00013 0.00151 -0.00001 -0.00006 -0.00217 -0.00001 0.00026 0.00064 -0.00014 0.00001 -0.00012 0.00012 -0.00000 0.00004 -0.00007 0.00001 0.00110 0.00000 -0.00001 -0.00029 -0.00038 0.00029 0.00027 0.00016 0.00197 -0.00089 0.00022 -0.00069 -0.00011 0.00012 -0.00166 -0.00027 -0.00025 0.00041 0.00036 0.00006 -0.00142 0.00109 -0.00001 -0.00051 0.00004 0.00010 0.00004 0.00026 0.00005 0.00472 0.00134 -0.00057 0.00053 0.00021 0.00071 -0.00343 0.00018 -0.00018 0.00034 0.00043 0.00082 0.00011 0.00088 0.00019 -0.00029 0.00003 0.00150 -0.00007 0.00140 0.00062 0.00045 0.00073 0.00056 0.00036 0.00090 -0.00008 0.00047 0.00584 -0.00230 -0.00087 -0.00202 -0.00059 -0.00089 -0.00113 -0.00097 0.00152 0.00128 0.00145 -0.00102 -0.00177 -0.00038 -0.00112 0.00180 0.00177 -0.00130 -0.00107 -0.00132 -0.00049 -0.00008 -0.00032 -0.00133 0.00101 0.00039 0.00450 -0.00275 -0.00013 0.00151 -0.00001 -0.00006 -0.00217 -0.00001 0.00026 0.00064 -0.00014 0.00001 -0.00012 0.00012 -0.00000 0.00004 -0.00007 0.00001 0.00110 0.00000 -0.00001 -0.00029 -0.00038 0.00029 0.00027 0.00016 0.00197 -0.00089 0.00022 -0.00069 -0.00011 0.00012 -0.00166 -0.00027 -0.00025 0.00041 0.00036 0.00006 -0.00142 0.00109 -0.00001 -0.00051 0.00004 0.00010 0.00004 0.00026 0.00005 0.00472 0.00134 -0.00057 0.00053 0.00021 0.00071 -0.00343 0.00018 -0.00019 0.00034 0.00043 0.00082 0.00011 0.00088 0.00019 -0.00029 0.00003 0.00150 -0.00007 0.00140 0.00062 0.00045 0.00073 0.00056 0.00036 0.00090 -0.00008 0.00047 0.00584 -0.00230 -0.00087 -0.00201 -0.00059 -0.00089 -0.00113 -0.00097 0.00152 0.00128 0.00145 -0.00102 -0.00177 -0.00038 -0.00112 0.00180 0.00177 -0.00130 -0.00107 -0.00132 -0.00049 -0.00008 -0.00032 1.96535 1.98047 1.91062 2.83247 2.77077 1.85928 3.37671 1.81844 1.84287 3.00989 1.81969 2.80598 3.31157 1.83926 1.81841 1.84289 1.83833 1.86421 3.25480 1.84197 1.81627 3.38720 2.69810 2.61318 2.67880 1.85130 1.83055 1.88158 1.86801 2.05715 2.03900 1.93681 1.82729 1.82328 1.85284 2.18615 1.80943 1.83817 1.83479 1.92092 1.84956 1.96372 2.20911 1.86303 1.84342 1.93615 1.92016 1.93030 1.89119 1.93979 2.94061 2.01846 3.00741 3.02138 2.78764 2.96021 2.72659 2.97262 2.94808 3.26142 3.17859 3.14781 3.19880 3.09789 3.20351 3.12619 2.35425 -1.49834 -2.00617 0.42442 -2.25645 -0.34006 -0.30988 1.60652 0.34999 2.31358 -1.57127 0.39231 2.88175 2.34252 0.31451 0.49495 -1.53306 0.54629 2.63845 -1.49115 2.97238 -1.21864 0.93494 -0.51570 1.79833 1.40716 -2.56199 -0.42854 -2.87368 0.23743 -1.85858 2.29441 1.60827 -0.39908 -2.52346 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000023 0.006679 0.001592 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.854274e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 825.7537863515 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) -0.0272432235 0.000000 1.040726 0.000000 1.047487 1.668750 0.000000 2.910626 1.989154 3.489374 0.000000 3.585869 3.135495 3.134199 3.254519 0.000000 4.547141 4.068356 4.059884 3.956223 0.962278 0.000000 2.593524 2.932728 3.089148 3.400368 4.391337 5.222198 0.000000 1.010847 1.626261 1.663159 2.952831 3.795674 4.739370 1.593912 0.000000 3.474885 3.157219 3.102016 3.201937 0.975238 1.557703 3.705882 3.420743 0.000000 3.203235 3.671796 3.754823 4.187503 5.342633 6.173483 0.962949 2.212984 4.646813 0.000000 2.527946 1.496496 2.957739 0.983955 2.847271 3.600472 3.752788 2.892785 3.043878 4.575127 0.000000 2.886874 1.978636 2.993620 1.564774 1.952174 2.642276 4.019827 3.233078 2.299513 4.929748 0.973365 0.000000 3.716620 3.153958 4.427136 1.786080 4.377570 5.025840 2.840685 3.254638 3.943006 3.411091 2.730367 3.173086 0.000000 4.531389 3.979744 5.141786 2.470803 4.636103 5.146491 3.323354 4.000366 4.116276 3.862486 3.426672 3.678227 0.962256 0.000000 3.260800 2.960824 3.962629 2.228379 4.351237 5.081868 1.898074 2.590480 3.782420 2.446721 3.003134 3.410605 0.975279 1.540601 0.000000 2.510337 2.917629 1.467683 4.477278 2.860276 3.597377 4.109970 2.969247 2.969690 4.805732 3.858202 3.536900 5.504956 6.084169 5.066445 0.000000 2.876766 2.960188 1.960678 4.158032 1.977118 2.647294 4.313783 3.303466 2.253191 5.128347 3.529331 2.990456 5.291305 5.780353 4.979159 0.972741 0.000000 3.004470 3.558297 2.029677 5.028321 3.268071 3.927743 4.021678 3.178232 3.132831 4.638642 4.548250 4.204041 5.801811 6.300506 5.241939 0.986500 1.564417 0.000000 4.147090 4.797182 3.389583 6.041863 4.306875 4.829411 4.153150 3.920406 3.841525 4.574301 5.783942 5.437527 6.384007 6.725345 5.669127 2.698692 3.080566 1.722345 0.000000 4.034701 4.667061 3.479615 5.724728 4.356154 4.919557 3.466388 3.579870 3.706886 3.830909 5.623016 5.341332 5.811085 6.090014 5.036231 3.152331 3.465336 2.281819 0.974765 0.000000 4.821204 5.570452 4.081327 6.917076 5.246832 5.751246 4.792387 4.591593 4.802192 5.064419 6.651200 6.349409 7.205392 7.560281 6.439008 3.392344 3.895035 2.420749 0.961124 1.553626 0.000000 3.499753 3.757977 3.613945 3.993631 4.050311 4.710193 1.484724 2.623863 3.163213 2.038249 4.345095 4.287780 3.423025 3.557361 2.601084 4.162890 4.188014 3.839129 3.552214 2.722812 4.248449 0.000000 3.248168 3.276153 3.107936 3.450205 2.673893 3.288627 2.320905 2.698770 1.752072 3.168382 3.619318 3.283842 3.442166 3.580218 2.902456 3.362086 3.107736 3.172648 3.269408 2.717434 4.158403 1.427770 0.000000 4.667808 4.751213 4.899088 4.453116 4.836931 5.349927 2.362961 3.767657 3.903574 2.659987 5.034283 4.986582 3.400950 3.181758 2.713074 5.466996 5.371837 5.159049 4.747134 3.861154 5.401191 1.382841 2.310810 0.000000 4.094731 4.623366 3.979042 5.255792 4.789190 5.407947 2.378008 3.275567 3.931776 2.552175 5.459591 5.350059 4.805803 4.965264 3.934442 4.241635 4.456610 3.624236 2.754752 1.791844 3.221678 1.417710 2.307035 2.310011 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:.4845,-1.2242,-1.7152;1.331,-1.4658,-1.16;-.3156,-1.7196,-1.2553;2.8088,-.775,-.0218;.3952,-2.0016,1.7842;.3626,-2.2575,2.7113;.3432,1.2952,-1.1161;.3558,-.2316,-1.5733;.1499,-1.0587,1.7395;.1803,1.9637,-1.7899;2.4367,-1.6732,-.1732;1.9832,-1.921,.6517;2.9736,1.0024,-.0842;3.1293,1.5741,.674;2.1248,1.2998,-.4614;-1.3433,-2.3936,-.453;-.9359,-2.5274,.4201;-2.1082,-1.7882,-.3058;-3.2274,-.5134,-.0079;-2.8016,.3633,.0054;-4.0863,-.3979,-.4234;-.387,1.6148,.1365;-.26,.4571,.9624;.1623,2.72,.7603;-1.7626,1.8157,-.1416; 0.7139274 0.6866503 0.4588637 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= 1.32D-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 -860.032037600007 -860.032037600 1 8.574110271791e+02 -3.691623484293e+03 1.148453876386e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7787 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1439845617. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.80D-14 1.28D-09 XBig12= 3.56D+01 1.29D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.80D-14 1.28D-09 XBig12= 2.18D+00 1.97D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 3.51D-02 1.73D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 1.46D-04 1.10D-03. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 2.95D-07 3.78D-05. 51 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 3.75D-10 1.59D-06. 4 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 3.43D-13 6.76D-08. 2 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 3.64D-16 1.53D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 432 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 79.766 1.333 77.008 1.826 -2.250 68.725 90.190 0.754 90.605 3.134 -2.748 86.371 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4244.100S Mon Apr 24 23:00:56 2023 -24.65457 -24.64858 -24.63441 -19.18934 -19.16886 -19.14918 -19.14657 -19.14645 -19.14585 -19.14134 -6.86352 -1.20383 -1.16353 -1.15478 -1.09724 -1.05823 -1.04359 -1.03802 -1.03335 -1.02829 -1.02185 -0.60237 -0.59621 -0.58542 -0.57671 -0.56371 -0.56223 -0.55874 -0.54924 -0.53182 -0.50499 -0.50362 -0.46365 -0.44772 -0.44100 -0.43279 -0.42706 -0.41963 -0.41467 -0.40863 -0.40020 -0.39213 -0.39128 -0.37195 -0.37085 -0.36316 -0.34775 -0.34674 -0.34253 -0.33989 -0.33342 -0.02246 -0.00004 0.00684 0.03214 0.04159 0.06857 0.07385 0.07591 0.09428 0.09805 0.10170 0.11426 0.12925 0.13130 0.13731 0.14209 0.14871 0.15358 0.15672 0.16616 0.17534 0.17959 0.18306 0.19366 0.20105 0.21541 0.21649 0.21852 0.21990 0.22514 0.22946 0.24019 0.24254 0.25193 0.25767 0.25934 0.26522 0.26925 0.27385 0.27760 0.29042 0.29344 0.29460 0.30968 0.31095 0.31775 0.32889 0.33772 0.34551 0.34932 0.36800 0.38574 0.38892 0.40013 0.42163 0.43373 0.45245 0.46610 0.47384 0.47626 0.48958 0.49509 0.50908 0.51941 0.53354 0.53564 0.54592 0.55751 0.56216 0.57606 0.58561 0.59543 0.59954 0.61223 0.61709 0.63134 0.64283 0.66483 0.67595 0.76911 0.91065 0.91429 0.93998 0.94559 0.95282 0.96566 0.96665 0.98265 0.99844 1.00132 1.01198 1.01699 1.02707 1.03076 1.03610 1.04653 1.06304 1.07920 1.09367 1.11210 1.11676 1.14044 1.17942 1.20812 1.23869 1.25093 1.26937 1.27191 1.29023 1.30604 1.31468 1.33025 1.34756 1.35090 1.35229 1.35668 1.37130 1.38375 1.38749 1.40002 1.41277 1.42376 1.43184 1.44301 1.45481 1.46254 1.47067 1.50205 1.51102 1.52252 1.52773 1.53625 1.55107 1.55967 1.57413 1.59035 1.62432 1.63778 1.64992 1.67389 1.68638 1.71009 1.71526 1.74384 1.76746 1.77754 1.79280 1.83500 1.84451 1.94283 1.99117 2.00223 2.02096 2.03460 2.08321 2.09711 2.14526 2.15026 2.16637 2.19746 2.23266 2.26157 2.28509 2.30189 2.34417 2.37210 2.38921 2.40399 2.43374 2.45656 2.46882 2.50854 2.50965 2.62303 2.62867 2.65821 2.67178 2.70373 2.72151 2.73857 2.76796 2.78827 2.84329 2.91935 3.05062 3.06472 3.08590 3.10170 3.11046 3.12159 3.12562 3.14338 3.15070 3.16847 3.17819 3.19529 3.20598 3.28308 3.28671 3.29005 3.30195 3.30382 3.32425 3.33232 3.49687 3.49932 3.65809 3.67062 3.69994 3.71684 3.72959 3.77697 3.79817 3.80653 3.82115 3.83779 3.84541 3.85357 3.86651 3.87758 3.88801 3.89483 3.90261 3.91115 3.91655 3.92170 3.96680 3.97396 4.08861 4.23227 4.25499 4.37348 4.64998 4.71243 4.94826 4.95736 4.97596 4.99150 5.00084 5.07400 5.16762 5.30931 5.32823 5.37473 5.37759 5.39858 5.43856 5.54381 5.62976 5.63105 5.64440 5.67305 5.67503 5.70369 5.75558 6.30995 6.35518 6.38496 6.39553 6.42962 6.47702 6.49988 6.63268 6.72289 14.56618 49.86356 49.86981 49.87523 49.88268 49.91123 49.94717 49.96119 66.83060 66.84376 66.85686 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 -0.611451 0.405967 0.470466 0.389070 -0.650062 0.313640 -0.843965 0.444697 0.298107 0.301041 -0.646299 0.344929 -0.621869 0.276673 0.342101 -0.676884 0.321931 0.423256 -0.647098 0.318251 0.289422 0.973919 -0.464433 -0.373866 -0.377541 -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 0.709679 -0.038316 -0.542923 0.087700 -0.003095 0.068303 -0.039426 0.973919 -0.464433 -0.373866 -0.377541 -0.00000 -3.46949323e-01 -4.69334429e-01 3.48745332e-01 7.97658028e+01 1.33341505e+00 7.70078010e+01 1.82622693e+00 -2.25007999e+00 6.87254818e+01 -4.4156 -0.0011 -0.0010 0.0006 1.0917 4.6564 28.7444 42.9759 44.4844 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 28.7305 42.9739 44.4817 61.6333 74.1352 90.6439 98.2713 122.7910 152.4754 158.8240 171.8093 187.2096 197.2478 208.3582 229.4435 251.5078 254.6450 260.7358 316.9305 334.0797 357.6449 365.2580 371.5248 394.1080 396.4109 413.8031 432.5678 498.4689 504.7572 521.9402 538.3202 604.2203 618.5060 661.4774 706.1244 746.4115 747.2289 777.1079 814.2605 858.5662 937.9001 965.3200 982.6889 992.2347 1104.5531 1110.1047 1169.9501 1435.5249 1619.2684 1647.0531 1648.5956 1686.4066 1704.1114 1789.2263 1853.7487 2298.3852 2538.3111 3003.0826 3410.0163 3462.0739 3615.5009 3625.0752 3642.3634 3664.5598 3698.2963 3856.6159 3879.6277 3881.7673 3894.4489 9.2017 5.4567 9.6330 5.2632 7.8478 6.8186 7.1588 6.8808 5.1046 5.4783 6.0667 3.1970 2.0388 2.1875 5.2919 3.1472 5.0084 1.5771 2.5765 2.1071 1.6829 1.0861 3.2397 2.9812 1.6498 1.1707 1.6811 7.2578 6.0948 1.9595 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0.000019861 0.000001165 0.000006125 -0.000001637 0.000031894 0.000086314 0.000025294 -0.000049340 -0.000043634 -0.000008152 -0.000004233 -0.000010971 -0.000016602 -0.000006806 -0.000022937 0.000002705 0.000053795 -0.000063129 0.000001068 -0.000006038 0.000012152 0.000006228 -0.000018729 -0.000002028 -0.000004497 0.000008449 0.000004097 0.000000691 0.000013913 -0.000003723 0.000011420 -0.000021012 0.000008399 0.000047757 0.000011607 -0.000010367 -0.000015910 0.000005623 -0.000015840 0.000012258 -0.000016692 0.000013547 -0.000010509 0.000029954 0.000014768 -0.000013659 -0.000009502 -0.000002570 -0.000003853 -0.000051391 -0.000028144 -0.000086524 0.000023144 0.000019255 0.000049291 0.000005037 0.000003631 -0.000001786 0.000012498 -0.000020531 0.000046391 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:.651,1.8258,1.0457;1.3731,1.1956,1.4512;.9391,1.9968,.0532;1.7422,-.5836,2.2607;2.5315,-.5303,-.8962;3.069,-1.1268,-1.4266;-1.344,.1685,1.0471;-.1959,1.274,1.0307;1.6169,-.8675,-.9262;-2.2174,.4336,1.3538;2.3172,.1123,1.8693;2.6536,-.2535,1.0323;.2608,-1.4654,2.7277;.1006,-2.4025,2.5793;-.4464,-1.0026,2.2411;1.4169,2.0674,-1.3327;1.9956,1.2931,-1.4411;.6648,1.9335,-1.9568;-.7393,1.4818,-2.8463;-1.3251,.8861,-2.3442;-1.3084,2.0677,-3.3528;-1.4441,-.7129,-.1435;-.1112,-.8456,-.6377;-1.9613,-1.9488,.1989;-2.2309,-.0889,-1.1443; Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.651,1.8258,1.0457;1.3731,1.1956,1.4512;.9391,1.9968,.0532;1.7422,-.5836,2.2607;2.5315,-.5303,-.8962;3.069,-1.1268,-1.4266;-1.344,.1685,1.0471;-.1959,1.274,1.0307;1.6169,-.8675,-.9262;-2.2174,.4336,1.3538;2.3172,.1123,1.8693;2.6536,-.2535,1.0323;.2608,-1.4654,2.7277;.1006,-2.4025,2.5793;-.4464,-1.0026,2.2411;1.4169,2.0674,-1.3327;1.9956,1.2931,-1.4411;.6648,1.9335,-1.9568;-.7393,1.4818,-2.8463;-1.3251,.8861,-2.3442;-1.3084,2.0677,-3.3528;-1.4441,-.7129,-.1435;-.1112,-.8456,-.6377;-1.9613,-1.9488,.1989;-2.2309,-.0889,-1.1443; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF3 #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/ CONF34 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 51 825.7537863515 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) -0.0272432235 0.000000 1.040726 0.000000 1.047487 1.668750 0.000000 2.910626 1.989154 3.489374 0.000000 3.585869 3.135495 3.134199 3.254519 0.000000 4.547141 4.068356 4.059884 3.956223 0.962278 0.000000 2.593524 2.932728 3.089148 3.400368 4.391337 5.222198 0.000000 1.010847 1.626261 1.663159 2.952831 3.795674 4.739370 1.593912 0.000000 3.474885 3.157219 3.102016 3.201937 0.975238 1.557703 3.705882 3.420743 0.000000 3.203235 3.671796 3.754823 4.187503 5.342633 6.173483 0.962949 2.212984 4.646813 0.000000 2.527946 1.496496 2.957739 0.983955 2.847271 3.600472 3.752788 2.892785 3.043878 4.575127 0.000000 2.886874 1.978636 2.993620 1.564774 1.952174 2.642276 4.019827 3.233078 2.299513 4.929748 0.973365 0.000000 3.716620 3.153958 4.427136 1.786080 4.377570 5.025840 2.840685 3.254638 3.943006 3.411091 2.730367 3.173086 0.000000 4.531389 3.979744 5.141786 2.470803 4.636103 5.146491 3.323354 4.000366 4.116276 3.862486 3.426672 3.678227 0.962256 0.000000 3.260800 2.960824 3.962629 2.228379 4.351237 5.081868 1.898074 2.590480 3.782420 2.446721 3.003134 3.410605 0.975279 1.540601 0.000000 2.510337 2.917629 1.467683 4.477278 2.860276 3.597377 4.109970 2.969247 2.969690 4.805732 3.858202 3.536900 5.504956 6.084169 5.066445 0.000000 2.876766 2.960188 1.960678 4.158032 1.977118 2.647294 4.313783 3.303466 2.253191 5.128347 3.529331 2.990456 5.291305 5.780353 4.979159 0.972741 0.000000 3.004470 3.558297 2.029677 5.028321 3.268071 3.927743 4.021678 3.178232 3.132831 4.638642 4.548250 4.204041 5.801811 6.300506 5.241939 0.986500 1.564417 0.000000 4.147090 4.797182 3.389583 6.041863 4.306875 4.829411 4.153150 3.920406 3.841525 4.574301 5.783942 5.437527 6.384007 6.725345 5.669127 2.698692 3.080566 1.722345 0.000000 4.034701 4.667061 3.479615 5.724728 4.356154 4.919557 3.466388 3.579870 3.706886 3.830909 5.623016 5.341332 5.811085 6.090014 5.036231 3.152331 3.465336 2.281819 0.974765 0.000000 4.821204 5.570452 4.081327 6.917076 5.246832 5.751246 4.792387 4.591593 4.802192 5.064419 6.651200 6.349409 7.205392 7.560281 6.439008 3.392344 3.895035 2.420749 0.961124 1.553626 0.000000 3.499753 3.757977 3.613945 3.993631 4.050311 4.710193 1.484724 2.623863 3.163213 2.038249 4.345095 4.287780 3.423025 3.557361 2.601084 4.162890 4.188014 3.839129 3.552214 2.722812 4.248449 0.000000 3.248168 3.276153 3.107936 3.450205 2.673893 3.288627 2.320905 2.698770 1.752072 3.168382 3.619318 3.283842 3.442166 3.580218 2.902456 3.362086 3.107736 3.172648 3.269408 2.717434 4.158403 1.427770 0.000000 4.667808 4.751213 4.899088 4.453116 4.836931 5.349927 2.362961 3.767657 3.903574 2.659987 5.034283 4.986582 3.400950 3.181758 2.713074 5.466996 5.371837 5.159049 4.747134 3.861154 5.401191 1.382841 2.310810 0.000000 4.094731 4.623366 3.979042 5.255792 4.789190 5.407947 2.378008 3.275567 3.931776 2.552175 5.459591 5.350059 4.805803 4.965264 3.934442 4.241635 4.456610 3.624236 2.754752 1.791844 3.221678 1.417710 2.307035 2.310011 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:.4845,-1.2242,-1.7152;1.331,-1.4658,-1.16;-.3156,-1.7196,-1.2553;2.8088,-.775,-.0218;.3952,-2.0016,1.7842;.3626,-2.2575,2.7113;.3432,1.2952,-1.1161;.3558,-.2316,-1.5733;.1499,-1.0587,1.7395;.1803,1.9637,-1.7899;2.4367,-1.6732,-.1732;1.9832,-1.921,.6517;2.9736,1.0024,-.0842;3.1293,1.5741,.674;2.1248,1.2998,-.4614;-1.3433,-2.3936,-.453;-.9359,-2.5274,.4201;-2.1082,-1.7882,-.3058;-3.2274,-.5134,-.0079;-2.8016,.3633,.0054;-4.0863,-.3979,-.4234;-.387,1.6148,.1365;-.26,.4571,.9624;.1623,2.72,.7603;-1.7626,1.8157,-.1416; 0.7139274 0.6866503 0.4588637 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= 1.32D-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 -860.032037600012 -860.032037600 1 8.574110252065e+02 -3.691623484880e+03 1.148453878946e+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. PT49.600S Mon Apr 24 23:01:03 2023 -24.65457 -24.64858 -24.63441 -19.18934 -19.16886 -19.14918 -19.14657 -19.14645 -19.14585 -19.14134 -6.86352 -1.20383 -1.16353 -1.15478 -1.09724 -1.05823 -1.04359 -1.03802 -1.03335 -1.02829 -1.02185 -0.60237 -0.59621 -0.58542 -0.57671 -0.56371 -0.56223 -0.55874 -0.54924 -0.53182 -0.50499 -0.50362 -0.46365 -0.44772 -0.44100 -0.43279 -0.42706 -0.41963 -0.41467 -0.40863 -0.40020 -0.39213 -0.39128 -0.37195 -0.37085 -0.36316 -0.34775 -0.34674 -0.34253 -0.33989 -0.33342 -0.02246 -0.00004 0.00684 0.03214 0.04159 0.06857 0.07385 0.07591 0.09428 0.09805 0.10170 0.11426 0.12925 0.13130 0.13731 0.14209 0.14871 0.15358 0.15672 0.16616 0.17534 0.17959 0.18306 0.19366 0.20105 0.21541 0.21649 0.21852 0.21990 0.22514 0.22946 0.24019 0.24254 0.25193 0.25767 0.25934 0.26522 0.26925 0.27385 0.27760 0.29042 0.29344 0.29460 0.30968 0.31095 0.31775 0.32889 0.33772 0.34551 0.34932 0.36800 0.38574 0.38892 0.40013 0.42163 0.43373 0.45245 0.46610 0.47384 0.47626 0.48958 0.49509 0.50908 0.51941 0.53354 0.53564 0.54592 0.55751 0.56216 0.57606 0.58561 0.59543 0.59954 0.61223 0.61709 0.63134 0.64283 0.66483 0.67595 0.76911 0.91065 0.91429 0.93998 0.94559 0.95282 0.96566 0.96665 0.98265 0.99844 1.00132 1.01198 1.01699 1.02707 1.03076 1.03610 1.04653 1.06304 1.07920 1.09367 1.11210 1.11676 1.14044 1.17942 1.20812 1.23869 1.25093 1.26937 1.27191 1.29023 1.30604 1.31468 1.33025 1.34756 1.35090 1.35229 1.35668 1.37130 1.38375 1.38749 1.40002 1.41277 1.42376 1.43184 1.44301 1.45481 1.46254 1.47067 1.50205 1.51102 1.52252 1.52773 1.53625 1.55107 1.55967 1.57413 1.59035 1.62432 1.63778 1.64992 1.67389 1.68638 1.71009 1.71526 1.74384 1.76746 1.77754 1.79280 1.83500 1.84451 1.94283 1.99117 2.00223 2.02096 2.03460 2.08321 2.09711 2.14526 2.15026 2.16637 2.19746 2.23266 2.26157 2.28509 2.30189 2.34417 2.37210 2.38921 2.40399 2.43374 2.45656 2.46882 2.50854 2.50965 2.62303 2.62867 2.65821 2.67178 2.70373 2.72151 2.73857 2.76796 2.78827 2.84329 2.91935 3.05062 3.06472 3.08590 3.10170 3.11046 3.12159 3.12562 3.14338 3.15070 3.16847 3.17819 3.19529 3.20598 3.28308 3.28671 3.29005 3.30195 3.30382 3.32425 3.33232 3.49687 3.49932 3.65809 3.67062 3.69994 3.71684 3.72959 3.77697 3.79817 3.80653 3.82115 3.83779 3.84541 3.85357 3.86651 3.87758 3.88801 3.89483 3.90261 3.91115 3.91655 3.92170 3.96680 3.97396 4.08861 4.23227 4.25499 4.37348 4.64998 4.71243 4.94825 4.95736 4.97596 4.99150 5.00084 5.07400 5.16762 5.30931 5.32823 5.37473 5.37759 5.39857 5.43856 5.54381 5.62976 5.63105 5.64440 5.67305 5.67503 5.70369 5.75558 6.30995 6.35518 6.38496 6.39553 6.42962 6.47702 6.49988 6.63268 6.72289 14.56618 49.86356 49.86981 49.87523 49.88268 49.91123 49.94717 49.96119 66.83060 66.84376 66.85686 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 -0.611452 0.405967 0.470466 0.389070 -0.650063 0.313640 -0.843964 0.444697 0.298107 0.301041 -0.646299 0.344929 -0.621869 0.276673 0.342101 -0.676884 0.321931 0.423255 -0.647098 0.318251 0.289422 0.973919 -0.464433 -0.373866 -0.377541 -0.00000 -0.8819 -1.1929 0.8864 1.7281 -65.4139 -76.1376 -58.9431 4.0217 8.1464 -12.3491 1.4176 -9.3061 7.8884 4.0217 8.1464 -12.3491 -70.1462 0.4074 27.9359 9.6035 16.2663 5.3962 3.9699 -5.0641 8.2127 1.3878 -1120.9311 -1262.1193 -346.8392 46.3815 126.6956 7.9365 -87.3184 16.5744 -85.2873 -444.7454 -280.1636 -218.2099 21.3109 8.4488 -3.1412 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF34 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0320376 RMSD=3.204e-09 Dipole=0.3959867,0.0806987,-0.5467673 Quadrupole=1.1382882,-0.3977495,-0.7405388,-11.5154276,-5.4387755,-2.9019287 PG=C01 [X(B1F3H14O7)] 0 0.6509889234 1.8257694691 1.0456595339 0 1.3731340471 1.1956004911 1.4512498825 0 0.9391367643 1.9967534068 0.053205811 0 1.7421556089 -0.5835563883 2.2606682855 0 2.5314689135 -0.530348236 -0.8962360412 0 3.0690273848 -1.1267634215 -1.4266126559 0 -1.3439616212 0.1685018488 1.0470825714 0 -0.1958559924 1.2740068484 1.0307158818 0 1.6168558511 -0.8675055569 -0.9261911445 0 -2.2174055493 0.4336212883 1.3538034081 0 2.3172231932 0.1123381546 1.8692662728 0 2.6536274267 -0.2534861126 1.0323406215 0 0.2608321672 -1.4653902111 2.7277151409 0 0.1006111496 -2.4025329518 2.5792933106 0 -0.4463831426 -1.0025870806 2.2410634545 0 1.4169127911 2.0674224648 -1.3327344376 0 1.9956371111 1.2931105019 -1.4411012374 0 0.6647528686 1.9335445048 -1.9568451774 0 -0.739277319 1.4817943227 -2.8462802216 0 -1.3251146529 0.8861123722 -2.3441596335 0 -1.3084221871 2.0677131803 -3.3527701073 0 -1.4440982881 -0.7128754343 -0.1435269878 0 -0.1111606546 -0.8455705734 -0.6376898085 0 -1.9612564929 -1.9488222727 0.1988659417 0 -2.2308740529 -0.0888717022 -1.1442796293 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.651,1.8258,1.0457;1.3731,1.1956,1.4512;.9391,1.9968,.0532;1.7422,-.5836,2.2607;2.5315,-.5303,-.8962;3.069,-1.1268,-1.4266;-1.344,.1685,1.0471;-.1959,1.274,1.0307;1.6169,-.8675,-.9262;-2.2174,.4336,1.3538;2.3172,.1123,1.8693;2.6536,-.2535,1.0323;.2608,-1.4654,2.7277;.1006,-2.4025,2.5793;-.4464,-1.0026,2.2411;1.4169,2.0674,-1.3327;1.9956,1.2931,-1.4411;.6648,1.9335,-1.9568;-.7393,1.4818,-2.8463;-1.3251,.8861,-2.3442;-1.3084,2.0677,-3.3528;-1.4441,-.7129,-.1435;-.1112,-.8456,-.6377;-1.9613,-1.9488,.1989;-2.2309,-.0889,-1.1443; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF3 #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/ CONF34 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 51 825.7537863515 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) -0.0272432235 0.000000 1.040726 0.000000 1.047487 1.668750 0.000000 2.910626 1.989154 3.489374 0.000000 3.585869 3.135495 3.134199 3.254519 0.000000 4.547141 4.068356 4.059884 3.956223 0.962278 0.000000 2.593524 2.932728 3.089148 3.400368 4.391337 5.222198 0.000000 1.010847 1.626261 1.663159 2.952831 3.795674 4.739370 1.593912 0.000000 3.474885 3.157219 3.102016 3.201937 0.975238 1.557703 3.705882 3.420743 0.000000 3.203235 3.671796 3.754823 4.187503 5.342633 6.173483 0.962949 2.212984 4.646813 0.000000 2.527946 1.496496 2.957739 0.983955 2.847271 3.600472 3.752788 2.892785 3.043878 4.575127 0.000000 2.886874 1.978636 2.993620 1.564774 1.952174 2.642276 4.019827 3.233078 2.299513 4.929748 0.973365 0.000000 3.716620 3.153958 4.427136 1.786080 4.377570 5.025840 2.840685 3.254638 3.943006 3.411091 2.730367 3.173086 0.000000 4.531389 3.979744 5.141786 2.470803 4.636103 5.146491 3.323354 4.000366 4.116276 3.862486 3.426672 3.678227 0.962256 0.000000 3.260800 2.960824 3.962629 2.228379 4.351237 5.081868 1.898074 2.590480 3.782420 2.446721 3.003134 3.410605 0.975279 1.540601 0.000000 2.510337 2.917629 1.467683 4.477278 2.860276 3.597377 4.109970 2.969247 2.969690 4.805732 3.858202 3.536900 5.504956 6.084169 5.066445 0.000000 2.876766 2.960188 1.960678 4.158032 1.977118 2.647294 4.313783 3.303466 2.253191 5.128347 3.529331 2.990456 5.291305 5.780353 4.979159 0.972741 0.000000 3.004470 3.558297 2.029677 5.028321 3.268071 3.927743 4.021678 3.178232 3.132831 4.638642 4.548250 4.204041 5.801811 6.300506 5.241939 0.986500 1.564417 0.000000 4.147090 4.797182 3.389583 6.041863 4.306875 4.829411 4.153150 3.920406 3.841525 4.574301 5.783942 5.437527 6.384007 6.725345 5.669127 2.698692 3.080566 1.722345 0.000000 4.034701 4.667061 3.479615 5.724728 4.356154 4.919557 3.466388 3.579870 3.706886 3.830909 5.623016 5.341332 5.811085 6.090014 5.036231 3.152331 3.465336 2.281819 0.974765 0.000000 4.821204 5.570452 4.081327 6.917076 5.246832 5.751246 4.792387 4.591593 4.802192 5.064419 6.651200 6.349409 7.205392 7.560281 6.439008 3.392344 3.895035 2.420749 0.961124 1.553626 0.000000 3.499753 3.757977 3.613945 3.993631 4.050311 4.710193 1.484724 2.623863 3.163213 2.038249 4.345095 4.287780 3.423025 3.557361 2.601084 4.162890 4.188014 3.839129 3.552214 2.722812 4.248449 0.000000 3.248168 3.276153 3.107936 3.450205 2.673893 3.288627 2.320905 2.698770 1.752072 3.168382 3.619318 3.283842 3.442166 3.580218 2.902456 3.362086 3.107736 3.172648 3.269408 2.717434 4.158403 1.427770 0.000000 4.667808 4.751213 4.899088 4.453116 4.836931 5.349927 2.362961 3.767657 3.903574 2.659987 5.034283 4.986582 3.400950 3.181758 2.713074 5.466996 5.371837 5.159049 4.747134 3.861154 5.401191 1.382841 2.310810 0.000000 4.094731 4.623366 3.979042 5.255792 4.789190 5.407947 2.378008 3.275567 3.931776 2.552175 5.459591 5.350059 4.805803 4.965264 3.934442 4.241635 4.456610 3.624236 2.754752 1.791844 3.221678 1.417710 2.307035 2.310011 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:.4845,-1.2242,-1.7152;1.331,-1.4658,-1.16;-.3156,-1.7196,-1.2553;2.8088,-.775,-.0218;.3952,-2.0016,1.7842;.3626,-2.2575,2.7113;.3432,1.2952,-1.1161;.3558,-.2316,-1.5733;.1499,-1.0587,1.7395;.1803,1.9637,-1.7899;2.4367,-1.6732,-.1732;1.9832,-1.921,.6517;2.9736,1.0024,-.0842;3.1293,1.5741,.674;2.1248,1.2998,-.4614;-1.3433,-2.3936,-.453;-.9359,-2.5274,.4201;-2.1082,-1.7882,-.3058;-3.2274,-.5134,-.0079;-2.8016,.3633,.0054;-4.0863,-.3979,-.4234;-.387,1.6148,.1365;-.26,.4571,.9624;.1623,2.72,.7603;-1.7626,1.8157,-.1416; 0.7139274 0.6866503 0.4588637 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= 1.32D-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 -860.032037600013 -860.032037600 1 8.574110252065e+02 -3.691623484880e+03 1.148453878946e+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 7.6294 162.51 0.0345 0.000 51 52 0.66642 51 54 0.18883 -859.751662725 2 Singlet-A 7.7888 159.18 0.0178 0.000 49 52 0.63623 49 53 -0.20648 50 52 0.18924 3 Singlet-A 7.8384 158.17 0.0214 0.000 49 52 -0.18154 50 52 0.61592 50 54 -0.25015 4 Singlet-A 8.0118 154.75 0.0937 0.000 48 52 0.65325 51 53 -0.12388 5 Singlet-A 8.0552 153.92 0.0199 0.000 47 52 0.65855 48 54 -0.10555 6 Singlet-A 8.2440 150.39 0.0181 0.000 46 52 0.60227 46 53 0.28812 7 Singlet-A 8.4108 147.41 0.0014 0.000 48 52 0.14647 51 53 0.64226 51 54 -0.16505 8 Singlet-A 8.4853 146.12 0.0134 0.000 47 52 -0.15230 47 54 -0.12746 48 52 -0.11815 50 52 0.23608 50 53 0.26620 50 54 0.49741 50 55 0.15319 9 Singlet-A 8.4963 145.93 0.0060 0.000 45 52 0.10630 49 52 0.14739 49 53 0.32240 50 54 -0.11126 51 52 -0.15497 51 53 0.12258 51 54 0.48415 51 55 -0.19891 10 Singlet-A 8.5243 145.45 0.0094 0.000 49 52 0.15963 49 53 0.52741 50 53 0.10692 51 53 -0.20293 51 54 -0.29867 51 55 0.10257 11 Singlet-A 8.6271 143.72 0.0228 0.000 45 52 0.41166 49 53 -0.17592 50 53 0.49214 50 54 -0.12008 12 Singlet-A 8.6403 143.50 0.0104 0.000 44 52 -0.24105 45 52 0.46395 45 53 -0.10536 47 53 -0.15156 50 53 -0.36535 50 54 0.16637 13 Singlet-A 8.6867 142.73 0.0009 0.000 44 52 0.60283 45 52 0.23229 46 52 0.17122 46 53 -0.10338 48 53 -0.13134 14 Singlet-A 8.7586 141.56 0.0023 0.000 44 52 0.13051 47 53 -0.21508 48 53 0.63854 15 Singlet-A 8.7971 140.94 0.0021 0.000 47 53 0.63256 48 53 0.17722 50 53 -0.13969 50 54 0.12918 16 Singlet-A 8.8116 140.71 0.0024 0.000 49 54 0.68930 17 Singlet-A 8.9237 138.94 0.0035 0.000 47 52 0.10421 47 53 -0.10443 47 54 0.47922 48 54 0.40949 50 54 0.22749 18 Singlet-A 8.9917 137.89 0.0039 0.000 47 54 -0.41794 48 54 0.49209 48 55 -0.11141 51 54 -0.16866 51 55 -0.12602 19 Singlet-A 9.0824 136.51 0.0094 0.000 44 52 0.16414 46 52 -0.28813 46 53 0.58963 20 Singlet-A 9.2002 134.76 0.0118 0.000 43 52 0.64661 45 53 -0.15503 PT3349.700S Mon Apr 24 23:08:05 2023 -24.65457 -24.64858 -24.63441 -19.18934 -19.16886 -19.14918 -19.14657 -19.14645 -19.14585 -19.14134 -6.86352 -1.20383 -1.16353 -1.15478 -1.09724 -1.05823 -1.04359 -1.03802 -1.03335 -1.02829 -1.02185 -0.60237 -0.59621 -0.58542 -0.57671 -0.56371 -0.56223 -0.55874 -0.54924 -0.53182 -0.50499 -0.50362 -0.46365 -0.44772 -0.44100 -0.43279 -0.42706 -0.41963 -0.41467 -0.40863 -0.40020 -0.39213 -0.39128 -0.37195 -0.37085 -0.36316 -0.34775 -0.34674 -0.34253 -0.33989 -0.33342 -0.02246 -0.00004 0.00684 0.03214 0.04159 0.06857 0.07385 0.07591 0.09428 0.09805 0.10170 0.11426 0.12925 0.13130 0.13731 0.14209 0.14871 0.15358 0.15672 0.16616 0.17534 0.17959 0.18306 0.19366 0.20105 0.21541 0.21649 0.21852 0.21990 0.22514 0.22946 0.24019 0.24254 0.25193 0.25767 0.25934 0.26522 0.26925 0.27385 0.27760 0.29042 0.29344 0.29460 0.30968 0.31095 0.31775 0.32889 0.33772 0.34551 0.34932 0.36800 0.38574 0.38892 0.40013 0.42163 0.43373 0.45245 0.46610 0.47384 0.47626 0.48958 0.49509 0.50908 0.51941 0.53354 0.53564 0.54592 0.55751 0.56216 0.57606 0.58561 0.59543 0.59954 0.61223 0.61709 0.63134 0.64283 0.66483 0.67595 0.76911 0.91065 0.91429 0.93998 0.94559 0.95282 0.96566 0.96665 0.98265 0.99844 1.00132 1.01198 1.01699 1.02707 1.03076 1.03610 1.04653 1.06304 1.07920 1.09367 1.11210 1.11676 1.14044 1.17942 1.20812 1.23869 1.25093 1.26937 1.27191 1.29023 1.30604 1.31468 1.33025 1.34756 1.35090 1.35229 1.35668 1.37130 1.38375 1.38749 1.40002 1.41277 1.42376 1.43184 1.44301 1.45481 1.46254 1.47067 1.50205 1.51102 1.52252 1.52773 1.53625 1.55107 1.55967 1.57413 1.59035 1.62432 1.63778 1.64992 1.67389 1.68638 1.71009 1.71526 1.74384 1.76746 1.77754 1.79280 1.83500 1.84451 1.94283 1.99117 2.00223 2.02096 2.03460 2.08321 2.09711 2.14526 2.15026 2.16637 2.19746 2.23266 2.26157 2.28509 2.30189 2.34417 2.37210 2.38921 2.40399 2.43374 2.45656 2.46882 2.50854 2.50965 2.62303 2.62867 2.65821 2.67178 2.70373 2.72151 2.73857 2.76796 2.78827 2.84329 2.91935 3.05062 3.06472 3.08590 3.10170 3.11046 3.12159 3.12562 3.14338 3.15070 3.16847 3.17819 3.19529 3.20598 3.28308 3.28671 3.29005 3.30195 3.30382 3.32425 3.33232 3.49687 3.49932 3.65809 3.67062 3.69994 3.71684 3.72959 3.77697 3.79817 3.80653 3.82115 3.83779 3.84541 3.85357 3.86651 3.87758 3.88801 3.89483 3.90261 3.91115 3.91655 3.92170 3.96680 3.97396 4.08861 4.23227 4.25499 4.37348 4.64998 4.71243 4.94825 4.95736 4.97596 4.99150 5.00084 5.07400 5.16762 5.30931 5.32823 5.37473 5.37759 5.39857 5.43856 5.54381 5.62976 5.63105 5.64440 5.67305 5.67503 5.70369 5.75558 6.30995 6.35518 6.38496 6.39553 6.42962 6.47702 6.49988 6.63268 6.72289 14.56618 49.86356 49.86981 49.87523 49.88268 49.91123 49.94717 49.96119 66.83060 66.84376 66.85686 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 -0.611452 0.405967 0.470466 0.389070 -0.650063 0.313640 -0.843964 0.444697 0.298107 0.301041 -0.646299 0.344929 -0.621869 0.276673 0.342101 -0.676884 0.321931 0.423255 -0.647098 0.318251 0.289422 0.973919 -0.464433 -0.373866 -0.377541 -0.00000 -0.8819 -1.1929 0.8864 1.7281 -65.4139 -76.1376 -58.9431 4.0217 8.1464 -12.3491 1.4176 -9.3061 7.8884 4.0217 8.1464 -12.3491 -70.1462 0.4074 27.9359 9.6035 16.2663 5.3962 3.9699 -5.0641 8.2127 1.3878 -1120.9311 -1262.1193 -346.8392 46.3815 126.6956 7.9365 -87.3184 16.5744 -85.2873 -444.7454 -280.1636 -218.2099 21.3109 8.4488 -3.1412 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-BF3/CONF34 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0320376 RMSD=3.205e-09 PG=C01 [X(B1F3H14O7)] 0 0.6509889234 1.8257694691 1.0456595339 0 1.3731340471 1.1956004911 1.4512498825 0 0.9391367643 1.9967534068 0.053205811 0 1.7421556089 -0.5835563883 2.2606682855 0 2.5314689135 -0.530348236 -0.8962360412 0 3.0690273848 -1.1267634215 -1.4266126559 0 -1.3439616212 0.1685018488 1.0470825714 0 -0.1958559924 1.2740068484 1.0307158818 0 1.6168558511 -0.8675055569 -0.9261911445 0 -2.2174055493 0.4336212883 1.3538034081 0 2.3172231932 0.1123381546 1.8692662728 0 2.6536274267 -0.2534861126 1.0323406215 0 0.2608321672 -1.4653902111 2.7277151409 0 0.1006111496 -2.4025329518 2.5792933106 0 -0.4463831426 -1.0025870806 2.2410634545 0 1.4169127911 2.0674224648 -1.3327344376 0 1.9956371111 1.2931105019 -1.4411012374 0 0.6647528686 1.9335445048 -1.9568451774 0 -0.739277319 1.4817943227 -2.8462802216 0 -1.3251146529 0.8861123722 -2.3441596335 0 -1.3084221871 2.0677131803 -3.3527701073 0 -1.4440982881 -0.7128754343 -0.1435269878 0 -0.1111606546 -0.8455705734 -0.6376898085 0 -1.9612564929 -1.9488222727 0.1988659417 0 -2.2308740529 -0.0888717022 -1.1442796293 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.651,1.8258,1.0457;1.3731,1.1956,1.4512;.9391,1.9968,.0532;1.7422,-.5836,2.2607;2.5315,-.5303,-.8962;3.069,-1.1268,-1.4266;-1.344,.1685,1.0471;-.1959,1.274,1.0307;1.6169,-.8675,-.9262;-2.2174,.4336,1.3538;2.3172,.1123,1.8693;2.6536,-.2535,1.0323;.2608,-1.4654,2.7277;.1006,-2.4025,2.5793;-.4464,-1.0026,2.2411;1.4169,2.0674,-1.3327;1.9956,1.2931,-1.4411;.6648,1.9335,-1.9568;-.7393,1.4818,-2.8463;-1.3251,.8861,-2.3442;-1.3084,2.0677,-3.3528;-1.4441,-.7129,-.1435;-.1112,-.8456,-.6377;-1.9613,-1.9488,.1989;-2.2309,-.0889,-1.1443; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF3 #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/ CONF34 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 51 825.7537863515 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) -0.0272432235 0.000000 1.040726 0.000000 1.047487 1.668750 0.000000 2.910626 1.989154 3.489374 0.000000 3.585869 3.135495 3.134199 3.254519 0.000000 4.547141 4.068356 4.059884 3.956223 0.962278 0.000000 2.593524 2.932728 3.089148 3.400368 4.391337 5.222198 0.000000 1.010847 1.626261 1.663159 2.952831 3.795674 4.739370 1.593912 0.000000 3.474885 3.157219 3.102016 3.201937 0.975238 1.557703 3.705882 3.420743 0.000000 3.203235 3.671796 3.754823 4.187503 5.342633 6.173483 0.962949 2.212984 4.646813 0.000000 2.527946 1.496496 2.957739 0.983955 2.847271 3.600472 3.752788 2.892785 3.043878 4.575127 0.000000 2.886874 1.978636 2.993620 1.564774 1.952174 2.642276 4.019827 3.233078 2.299513 4.929748 0.973365 0.000000 3.716620 3.153958 4.427136 1.786080 4.377570 5.025840 2.840685 3.254638 3.943006 3.411091 2.730367 3.173086 0.000000 4.531389 3.979744 5.141786 2.470803 4.636103 5.146491 3.323354 4.000366 4.116276 3.862486 3.426672 3.678227 0.962256 0.000000 3.260800 2.960824 3.962629 2.228379 4.351237 5.081868 1.898074 2.590480 3.782420 2.446721 3.003134 3.410605 0.975279 1.540601 0.000000 2.510337 2.917629 1.467683 4.477278 2.860276 3.597377 4.109970 2.969247 2.969690 4.805732 3.858202 3.536900 5.504956 6.084169 5.066445 0.000000 2.876766 2.960188 1.960678 4.158032 1.977118 2.647294 4.313783 3.303466 2.253191 5.128347 3.529331 2.990456 5.291305 5.780353 4.979159 0.972741 0.000000 3.004470 3.558297 2.029677 5.028321 3.268071 3.927743 4.021678 3.178232 3.132831 4.638642 4.548250 4.204041 5.801811 6.300506 5.241939 0.986500 1.564417 0.000000 4.147090 4.797182 3.389583 6.041863 4.306875 4.829411 4.153150 3.920406 3.841525 4.574301 5.783942 5.437527 6.384007 6.725345 5.669127 2.698692 3.080566 1.722345 0.000000 4.034701 4.667061 3.479615 5.724728 4.356154 4.919557 3.466388 3.579870 3.706886 3.830909 5.623016 5.341332 5.811085 6.090014 5.036231 3.152331 3.465336 2.281819 0.974765 0.000000 4.821204 5.570452 4.081327 6.917076 5.246832 5.751246 4.792387 4.591593 4.802192 5.064419 6.651200 6.349409 7.205392 7.560281 6.439008 3.392344 3.895035 2.420749 0.961124 1.553626 0.000000 3.499753 3.757977 3.613945 3.993631 4.050311 4.710193 1.484724 2.623863 3.163213 2.038249 4.345095 4.287780 3.423025 3.557361 2.601084 4.162890 4.188014 3.839129 3.552214 2.722812 4.248449 0.000000 3.248168 3.276153 3.107936 3.450205 2.673893 3.288627 2.320905 2.698770 1.752072 3.168382 3.619318 3.283842 3.442166 3.580218 2.902456 3.362086 3.107736 3.172648 3.269408 2.717434 4.158403 1.427770 0.000000 4.667808 4.751213 4.899088 4.453116 4.836931 5.349927 2.362961 3.767657 3.903574 2.659987 5.034283 4.986582 3.400950 3.181758 2.713074 5.466996 5.371837 5.159049 4.747134 3.861154 5.401191 1.382841 2.310810 0.000000 4.094731 4.623366 3.979042 5.255792 4.789190 5.407947 2.378008 3.275567 3.931776 2.552175 5.459591 5.350059 4.805803 4.965264 3.934442 4.241635 4.456610 3.624236 2.754752 1.791844 3.221678 1.417710 2.307035 2.310011 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:.4845,-1.2242,-1.7152;1.331,-1.4658,-1.16;-.3156,-1.7196,-1.2553;2.8088,-.775,-.0218;.3952,-2.0016,1.7842;.3626,-2.2575,2.7113;.3432,1.2952,-1.1161;.3558,-.2316,-1.5733;.1499,-1.0587,1.7395;.1803,1.9637,-1.7899;2.4367,-1.6732,-.1732;1.9832,-1.921,.6517;2.9736,1.0024,-.0842;3.1293,1.5741,.674;2.1248,1.2998,-.4614;-1.3433,-2.3936,-.453;-.9359,-2.5274,.4201;-2.1082,-1.7882,-.3058;-3.2274,-.5134,-.0079;-2.8016,.3633,.0054;-4.0863,-.3979,-.4234;-.387,1.6148,.1365;-.26,.4571,.9624;.1623,2.72,.7603;-1.7626,1.8157,-.1416; 0.7139274 0.6866503 0.4588637 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= 2.82D-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 -860.037619333416 -860.076005732694 -0.038386399278 -860.076195597666 -0.000189864972 -860.076485376627 -0.000289778961 -860.076502731353 -0.000017354726 -860.076504044356 -0.000001313003 -860.076504143439 -0.000000099083 -860.076504158172 -0.000000014732 -860.076504158270 -0.000000000099 -860.076504158381 -0.000000000111 -860.076504158 10 8.572724493184e+02 -3.691849486417e+03 1.148773989812e+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. PT1530.800S Mon Apr 24 23:11:17 2023 -24.65068 -24.64520 -24.63121 -19.18790 -19.16642 -19.14590 -19.14546 -19.14515 -19.14470 -19.13993 -6.85129 -1.19819 -1.15863 -1.14995 -1.09472 -1.05485 -1.04128 -1.03551 -1.02972 -1.02569 -1.01873 -0.59785 -0.59332 -0.58313 -0.57267 -0.56039 -0.56003 -0.55648 -0.54666 -0.52731 -0.50021 -0.49891 -0.46175 -0.44607 -0.44006 -0.43129 -0.42442 -0.41805 -0.41166 -0.40793 -0.39864 -0.39005 -0.38909 -0.36963 -0.36835 -0.36142 -0.34753 -0.34648 -0.34023 -0.33902 -0.33295 -0.02155 0.00030 0.00730 0.03140 0.04085 0.06769 0.07282 0.07455 0.09408 0.09772 0.10027 0.11324 0.12755 0.13047 0.13500 0.13988 0.14746 0.15141 0.15545 0.16505 0.17259 0.17636 0.18056 0.19000 0.19773 0.21032 0.21138 0.21376 0.21602 0.22218 0.22346 0.23265 0.23673 0.24579 0.25034 0.25420 0.26056 0.26326 0.26810 0.27160 0.28192 0.28678 0.28951 0.29801 0.29957 0.30594 0.31678 0.32645 0.33740 0.34140 0.35761 0.37423 0.37722 0.38423 0.39566 0.41116 0.42398 0.42830 0.43353 0.44902 0.46254 0.46774 0.47405 0.48305 0.48649 0.49076 0.50456 0.50769 0.51299 0.52145 0.52918 0.54182 0.54598 0.55040 0.56251 0.56812 0.58201 0.58660 0.59171 0.60350 0.61355 0.63975 0.64841 0.65962 0.68076 0.68385 0.69190 0.69949 0.72497 0.73006 0.73483 0.74271 0.74871 0.76992 0.77657 0.80129 0.80567 0.81221 0.82933 0.83991 0.84586 0.86118 0.87410 0.88218 0.88681 0.89942 0.90953 0.91528 0.91705 0.92872 0.93412 0.95020 0.95468 0.96292 0.96826 0.97287 0.97923 0.98550 1.00970 1.01211 1.01581 1.03187 1.03461 1.04251 1.04764 1.06350 1.07525 1.07967 1.09364 1.10624 1.11435 1.11877 1.12632 1.13646 1.14835 1.15413 1.16653 1.17320 1.17905 1.18530 1.20994 1.21355 1.22275 1.23776 1.24783 1.25054 1.25303 1.26242 1.27912 1.28080 1.29317 1.30190 1.31499 1.32708 1.33529 1.34504 1.35597 1.36601 1.37024 1.38355 1.38630 1.39776 1.40640 1.41124 1.42841 1.43414 1.44291 1.44727 1.45676 1.46539 1.47175 1.47876 1.50435 1.51357 1.52850 1.53470 1.55223 1.57000 1.57552 1.58021 1.59679 1.60109 1.61878 1.63409 1.64363 1.65894 1.66513 1.69913 1.70743 1.71856 1.72956 1.75053 1.76717 1.77469 1.78066 1.78668 1.82410 1.83468 1.85492 1.87332 1.88875 1.89576 1.91693 1.94430 1.97930 1.99855 2.02216 2.03545 2.04625 2.09576 2.12281 2.14963 2.18067 2.18563 2.21775 2.26593 2.28335 2.29622 2.31477 2.36817 2.40164 2.53232 2.55239 2.59204 2.61371 2.66015 2.68297 2.68897 2.71396 2.72305 2.73533 2.75548 2.78997 2.80222 2.82639 2.84780 2.86899 2.87725 2.89536 2.96554 2.97273 2.99358 3.02112 3.05482 3.12912 3.16556 3.16779 3.19351 3.22053 3.22598 3.23371 3.25857 3.27856 3.28916 3.31333 3.33752 3.34387 3.35685 3.36706 3.37747 3.40288 3.40885 3.42061 3.42997 3.43898 3.44879 3.47330 3.47729 3.48513 3.49031 3.50051 3.50728 3.52511 3.53459 3.53990 3.54945 3.56916 3.59746 3.65231 3.76698 3.78460 3.79148 3.80377 3.83004 3.87239 3.89260 3.95510 3.97941 4.00347 4.02664 4.07318 4.07645 4.08527 4.09684 4.10031 4.15606 4.18568 4.19427 4.20054 4.25301 4.26400 4.27183 4.30141 4.30655 4.32200 4.34364 4.37006 4.38849 4.42158 4.60499 4.61427 4.63146 4.63923 4.65158 4.66352 4.67478 4.69011 4.69331 4.69625 4.70232 4.72840 4.74896 4.77070 4.77778 4.78817 4.80446 4.82902 4.84313 4.86850 4.88127 4.90717 4.93675 4.94829 4.95550 4.97747 4.98599 5.01090 5.02287 5.03966 5.05231 5.07302 5.08160 5.09192 5.11123 5.11963 5.12421 5.13669 5.15187 5.16918 5.17289 5.18992 5.20387 5.21463 5.23365 5.23893 5.25894 5.27861 5.28403 5.30423 5.30849 5.32931 5.34050 5.34873 5.36299 5.37321 5.39492 5.40385 5.42900 5.43167 5.45077 5.45784 5.47879 5.49052 5.49637 5.51385 5.51990 5.54201 5.56026 5.58396 5.59387 5.59733 5.61687 5.62270 5.63532 5.64111 5.69487 5.70437 5.71872 5.74317 5.75293 5.76941 5.77729 5.78601 5.80280 5.83181 5.90754 5.92413 5.93715 6.11310 6.41113 6.45777 6.50669 6.52190 6.53668 6.60639 6.64620 6.65042 6.65832 6.66500 6.68386 6.69299 6.71736 6.74018 6.74967 6.76030 6.83071 6.86608 6.89191 6.92387 6.93313 6.95278 6.96091 6.97097 6.97233 6.99628 7.01050 7.02420 7.03478 7.05032 7.08242 7.09878 7.11500 7.16250 7.18606 7.27016 7.35289 7.37846 7.39621 7.45514 7.48996 7.67071 8.02731 8.13591 14.32158 14.35053 14.35785 14.37426 14.38880 14.39057 14.39958 14.40373 14.41072 14.41766 14.42111 14.43525 14.43991 14.44933 14.45311 14.46228 14.46734 14.47802 14.48245 14.50538 14.58216 14.65177 14.65535 14.65850 14.67304 14.67825 14.68466 14.81007 14.87648 14.97775 15.03125 15.03474 15.04985 15.06931 15.07968 16.03486 19.33719 19.35892 19.36879 19.37146 19.38587 19.39488 19.41287 19.44053 19.46030 19.49303 19.49998 19.54629 19.60377 19.62170 19.77401 49.98240 49.99849 50.00481 50.01205 50.04202 50.06790 50.14528 67.00748 67.08140 67.12225 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 -0.788033 0.519555 0.565841 0.402960 -0.662004 0.276077 -0.970089 0.545742 0.402563 0.270330 -0.696736 0.319008 -0.624875 0.240222 0.372664 -0.699002 0.294906 0.440874 -0.627859 0.347531 0.238268 1.040206 -0.396702 -0.440868 -0.370578 -0.00000 -0.7359 -1.4448 0.7184 1.7734 -64.6641 -74.9749 -58.6798 3.8231 7.6444 -11.7873 1.4422 -8.8687 7.4265 3.8231 7.6444 -11.7873 -66.0695 -1.9732 26.5020 9.2731 14.6543 4.7795 3.9770 -5.4393 7.4965 1.4396 -1111.1810 -1249.3545 -346.0781 45.8586 120.4007 5.6458 -83.9031 15.7571 -82.0063 -439.7520 -279.3544 -216.3831 22.0379 8.6520 -3.1267 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS LAMSABHI 24-Apr-2023 0 Single Point 7H2O-BF3/ CONF34 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0765042 RMSD=2.482e-09 Dipole=0.4786967,0.1606217,-0.4815208 Quadrupole=1.0750074,-0.4770203,-0.5979871,-10.9343681,-5.161918,-2.7676916 PG=C01 [X(B1F3H14O7)] 0 0.6509889234 1.8257694691 1.0456595339 0 1.3731340471 1.1956004911 1.4512498825 0 0.9391367643 1.9967534068 0.053205811 0 1.7421556089 -0.5835563883 2.2606682855 0 2.5314689135 -0.530348236 -0.8962360412 0 3.0690273848 -1.1267634215 -1.4266126559 0 -1.3439616212 0.1685018488 1.0470825714 0 -0.1958559924 1.2740068484 1.0307158818 0 1.6168558511 -0.8675055569 -0.9261911445 0 -2.2174055493 0.4336212883 1.3538034081 0 2.3172231932 0.1123381546 1.8692662728 0 2.6536274267 -0.2534861126 1.0323406215 0 0.2608321672 -1.4653902111 2.7277151409 0 0.1006111496 -2.4025329518 2.5792933106 0 -0.4463831426 -1.0025870806 2.2410634545 0 1.4169127911 2.0674224648 -1.3327344376 0 1.9956371111 1.2931105019 -1.4411012374 0 0.6647528686 1.9335445048 -1.9568451774 0 -0.739277319 1.4817943227 -2.8462802216 0 -1.3251146529 0.8861123722 -2.3441596335 0 -1.3084221871 2.0677131803 -3.3527701073 0 -1.4440982881 -0.7128754343 -0.1435269878 0 -0.1111606546 -0.8455705734 -0.6376898085 0 -1.9612564929 -1.9488222727 0.1988659417 0 -2.2308740529 -0.0888717022 -1.1442796293