Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-BF3/ CONF28 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:.3579,2.1623,1.1437;.9737,1.4008,1.4481;.7427,2.569,.2734;2.0713,-.3058,.9954;1.0945,.6797,-2.2388;.2066,.3549,-2.0396;-1.7678,.9935,.603;-.5605,1.7163,.9322;1.6821,.057,-1.7783;-2.5428,1.2259,1.1195;1.7102,.1155,1.8039;.9984,-.4726,2.0797;.516,-3.0446,-.4111;-.012,-3.033,-1.214;-.0596,-2.6227,.2443;1.3144,2.9694,-1.0227;1.2716,2.1435,-1.5852;.8491,3.6622,-1.4959;2.3875,-1.1734,-.5327;3.2592,-1.5575,-.6478;1.7388,-1.9258,-.5336;-1.7735,-.4289,.2376;-.9115,-1.1559,1.1209;-3.039,-.9561,.3127;-1.2387,-.5584,-1.0586; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071790/Gau-8499.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071790/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF28/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/ CONF28 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 3 4 4 5 5 5 7 7 7 9 11 13 13 13 15 16 16 19 19 22 22 22 2 3 8 11 16 11 19 6 9 17 8 10 22 19 12 14 15 21 23 17 18 20 21 23 24 25 1.0255 1.0348 1.0427 1.5235 1.472 0.9806 1.7854 0.9662 0.9722 1.6128 1.4451 0.9598 1.4686 1.8875 0.9637 0.9611 0.9689 1.662 1.9094 1.0002 0.9594 0.9595 0.9934 1.4324 1.373 1.4081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 3 6 6 9 8 8 10 5 2 2 4 14 14 15 13 3 3 17 4 4 4 9 9 20 7 7 7 23 23 24 15 1 1 1 5 5 5 7 7 7 9 11 11 11 13 13 13 15 16 16 16 19 19 19 19 19 19 22 22 22 22 22 22 23 3 8 8 9 17 17 10 22 22 19 4 12 12 15 21 21 23 17 18 18 9 20 21 20 21 21 23 24 25 24 25 25 22 108.553 105.7481 108.9668 104.0325 108.8112 108.8481 115.5245 122.9768 111.4234 162.9374 110.3618 102.9848 104.2249 103.5057 109.5444 101.1812 155.5121 104.7141 116.255 107.3487 100.4779 117.2616 104.669 121.4206 104.422 106.8503 109.6208 111.2141 108.4612 109.0244 107.0025 111.4177 112.042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 1 1 11 1 5 13 1 1 11 1 5 13 2 3 4 8 17 21 2 3 4 8 17 21 11 16 19 7 16 19 11 16 19 7 16 19 5 4 3 5 2 6 5 4 3 5 2 6 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 175.5283 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.619 177.8548 176.4629 169.4475 176.1466 188.5137 176.1213 192.0585 176.318 182.7231 172.8294 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 2 2 2 12 12 12 6 17 8 8 8 10 10 10 5 5 5 14 21 14 14 14 15 15 15 13 7 24 25 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 11 11 11 11 11 11 5 5 7 7 7 7 7 7 9 9 9 13 13 13 13 13 13 13 13 15 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 19 19 19 19 19 19 9 9 22 22 22 22 22 22 19 19 19 15 15 19 19 19 19 19 19 23 23 23 23 10 22 10 22 4 12 4 12 17 18 17 18 3 18 3 18 9 20 21 9 20 21 19 19 23 24 25 23 24 25 4 20 21 23 23 4 9 20 4 9 20 22 15 15 15 117.5332 -24.4984 -127.3565 90.6119 -29.7532 -138.7218 84.7764 -24.1922 59.7594 177.0588 -52.6977 64.6017 45.3707 -76.9475 -65.2136 172.4682 0.5427 136.1083 -106.3248 107.147 -117.2874 0.2795 -31.1862 84.6958 43.6081 164.245 -72.898 -100.1332 20.5037 143.3607 -49.6673 179.1208 58.6011 -78.0697 35.395 126.5632 23.1433 -108.6089 18.8903 -84.5297 143.7182 62.0267 -146.7992 91.2444 -29.3762 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 508 337 819.7769323747 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= 1.49D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 35 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00019 0.00132 0.00273 0.00354 0.00387 0.00608 0.00715 0.00865 0.01188 0.01298 0.01683 0.02054 0.02162 0.02264 0.02441 0.02569 0.03177 0.03385 0.03478 0.03898 0.04212 0.04575 0.05128 0.05342 0.05629 0.06038 0.06175 0.06410 0.07197 0.07640 0.07904 0.08343 0.08819 0.08992 0.09311 0.09754 0.09966 0.10704 0.11313 0.11540 0.11910 0.12713 0.13491 0.14412 0.14682 0.16641 0.17199 0.19955 0.20988 0.22034 0.33777 0.37121 0.38231 0.38941 0.41567 0.42206 0.46123 0.47521 0.49289 0.50819 0.51902 0.52219 0.54113 0.54582 0.55443 0.55543 0.55591 0.56502 0.76054 -1.24154254e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 1.94421 1.93301 1.96038 2.89007 2.88173 1.85003 3.49042 1.83717 1.84115 3.09992 2.78709 1.81597 2.76534 3.56869 1.83769 1.81990 1.84122 3.21208 3.45109 1.88755 1.81634 1.81840 1.87468 2.76044 2.60402 2.68140 1.89169 1.81678 1.91109 1.82821 1.91919 1.96737 2.09680 2.15914 1.94269 2.83377 2.00192 1.78643 1.81771 1.82847 2.03897 1.82655 2.82675 1.83046 2.17058 1.89342 1.65009 2.12381 1.79979 2.18927 1.76803 1.87261 1.90862 1.94600 1.90684 1.90430 1.84112 1.95371 1.93210 3.07916 2.97334 3.09584 3.06717 2.90859 2.97814 3.35851 3.09434 3.46765 3.01139 3.16873 2.96547 2.11251 -0.52263 -2.18642 1.46163 -0.25491 -2.16543 1.73119 -0.17933 0.96648 3.14052 -0.95534 1.21870 0.73409 -1.59073 -1.24424 2.71413 -0.18475 2.24893 -1.96140 1.65172 -2.19778 -0.12493 -0.49266 1.59363 0.88323 2.99069 -1.12378 -1.82620 0.28126 2.44997 -0.83127 3.10116 0.99024 -1.91355 0.24113 2.30511 0.64075 -1.71651 0.34270 -1.32166 2.60427 1.52748 -2.59244 1.55808 -0.54362 0.00002 -0.00002 -0.00001 -0.00003 0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00004 0.00000 -0.00002 -0.00000 0.00000 -0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00005 0.00004 0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00003 -0.00000 -0.00002 0.00001 -0.00001 -0.00000 0.00003 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00004 0.00001 0.00001 -0.00014 -0.00002 0.00001 -0.00016 -0.00001 -0.00000 0.00024 0.00002 0.00000 -0.00004 -0.00006 0.00001 -0.00001 0.00002 -0.00033 -0.00007 -0.00005 -0.00000 -0.00000 0.00004 0.00010 0.00000 -0.00006 0.00003 -0.00003 0.00008 0.00001 0.00016 0.00010 0.00008 0.00000 -0.00009 -0.00007 0.00007 -0.00007 -0.00008 0.00001 0.00011 -0.00010 -0.00026 -0.00026 0.00008 -0.00003 0.00015 -0.00019 0.00023 0.00008 -0.00023 -0.00001 -0.00002 0.00000 0.00006 -0.00005 0.00001 -0.00001 -0.00008 0.00007 -0.00000 -0.00024 0.00013 0.00003 0.00026 -0.00000 0.00004 0.00027 -0.00015 0.00008 0.00006 -0.00037 -0.00020 -0.00031 -0.00015 0.00002 0.00011 0.00011 0.00021 0.00008 -0.00018 0.00007 -0.00020 -0.00007 0.00009 -0.00023 -0.00008 -0.00004 0.00006 0.00017 -0.00023 -0.00012 -0.00001 -0.00089 -0.00064 0.00003 -0.00004 -0.00000 0.00004 -0.00003 0.00001 0.00077 0.00083 0.00101 -0.00195 -0.00187 0.00044 0.00026 0.00032 0.00038 0.00020 0.00026 0.00208 -0.00028 -0.00024 -0.00021 0.00006 -0.00006 -0.00000 -0.00028 0.00021 -0.00003 0.00049 -0.00002 -0.00002 0.00006 0.00001 0.00001 -0.00011 0.00007 -0.00002 -0.00000 0.00000 0.00004 0.00008 -0.00004 -0.00002 -0.00001 -0.00002 0.00001 -0.00008 0.00012 0.00008 0.00006 0.00005 0.00000 0.00021 0.00012 0.00015 -0.00007 -0.00010 -0.00001 -0.00018 0.00023 0.00002 -0.00002 0.00007 -0.00002 -0.00014 0.00003 -0.00005 0.00006 -0.00001 -0.00001 -0.00002 0.00006 -0.00005 0.00001 0.00002 0.00007 0.00001 -0.00001 -0.00002 -0.00008 -0.00004 0.00014 -0.00011 0.00004 -0.00013 -0.00017 0.00015 0.00003 0.00002 0.00006 0.00016 -0.00005 0.00008 0.00015 0.00015 0.00027 0.00027 -0.00012 -0.00023 0.00001 -0.00010 0.00015 0.00026 0.00006 0.00016 0.00008 0.00008 -0.00007 -0.00006 0.00011 0.00020 0.00016 0.00033 0.00042 0.00038 -0.00044 -0.00012 -0.00025 -0.00020 -0.00024 -0.00022 -0.00017 -0.00021 0.00014 0.00012 0.00011 0.00007 0.00014 0.00001 0.00001 -0.00003 -0.00002 -0.00002 -0.00006 -0.00010 -0.00013 -0.00022 -0.00011 0.00010 -0.00006 0.00001 -0.00043 0.00019 -0.00002 0.00033 -0.00002 -0.00002 0.00030 0.00003 0.00001 -0.00014 0.00001 -0.00001 -0.00001 0.00002 -0.00029 0.00001 -0.00009 -0.00002 -0.00002 0.00002 0.00011 -0.00008 0.00006 0.00011 0.00002 0.00012 0.00001 0.00036 0.00022 0.00023 -0.00007 -0.00020 -0.00009 -0.00010 0.00017 -0.00006 -0.00001 0.00018 -0.00011 -0.00041 -0.00024 0.00003 0.00002 0.00013 -0.00020 0.00022 0.00014 -0.00028 -0.00000 -0.00000 0.00008 0.00008 -0.00006 -0.00001 -0.00009 -0.00012 0.00020 -0.00011 -0.00021 -0.00001 -0.00014 0.00041 0.00003 0.00006 0.00032 0.00001 0.00004 0.00014 -0.00022 -0.00006 -0.00004 0.00012 -0.00011 -0.00012 0.00012 0.00011 0.00023 0.00007 0.00012 -0.00004 0.00001 0.00017 -0.00030 -0.00014 0.00006 0.00026 0.00033 0.00010 0.00030 0.00037 -0.00133 -0.00076 -0.00022 -0.00024 -0.00024 -0.00017 -0.00020 -0.00020 0.00091 0.00095 0.00113 -0.00188 -0.00173 0.00045 0.00027 0.00029 0.00036 0.00018 0.00021 0.00197 -0.00041 -0.00046 -0.00033 1.94431 1.93295 1.96039 2.88964 2.88192 1.85000 3.49076 1.83715 1.84113 3.10023 2.78712 1.81599 2.76520 3.56870 1.83768 1.81989 1.84124 3.21179 3.45110 1.88746 1.81632 1.81838 1.87470 2.76055 2.60394 2.68146 1.89179 1.81680 1.91121 1.82823 1.91955 1.96759 2.09702 2.15906 1.94249 2.83369 2.00182 1.78660 1.81766 1.82846 2.03915 1.82644 2.82634 1.83023 2.17061 1.89344 1.65023 2.12361 1.80001 2.18941 1.76774 1.87261 1.90862 1.94608 1.90692 1.90424 1.84111 1.95362 1.93198 3.07937 2.97323 3.09564 3.06716 2.90845 2.97855 3.35854 3.09440 3.46798 3.01140 3.16876 2.96561 2.11229 -0.52268 -2.18646 1.46175 -0.25501 -2.16554 1.73131 -0.17922 0.96672 3.14059 -0.95522 1.21866 0.73410 -1.59056 -1.24454 2.71398 -0.18469 2.24920 -1.96107 1.65182 -2.19748 -0.12456 -0.49399 1.59287 0.88302 2.99045 -1.12402 -1.82637 0.28106 2.44977 -0.83035 3.10212 0.99137 -1.91542 0.23940 2.30555 0.64101 -1.71621 0.34306 -1.32148 2.60448 1.52946 -2.59285 1.55761 -0.54395 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000013 0.001014 0.000296 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.200032e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 3 4 4 5 5 5 7 7 7 9 11 13 13 13 15 16 16 19 19 22 22 22 2 3 8 11 16 11 19 6 9 17 8 10 22 19 12 14 15 21 23 17 18 20 21 23 24 25 1.0288 1.0229 1.0374 1.5294 1.5249 0.979 1.8471 0.9722 0.9743 1.6404 1.4749 0.961 1.4634 1.8885 0.9725 0.963 0.9743 1.6998 1.8262 0.9988 0.9612 0.9623 0.992 1.4608 1.378 1.4189 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 3 6 6 9 8 8 10 5 2 2 4 14 14 15 13 3 3 17 4 4 4 9 9 20 7 7 7 23 23 24 15 1 1 1 5 5 5 7 7 7 9 11 11 11 13 13 13 15 16 16 16 19 19 19 19 19 19 22 22 22 22 22 22 23 3 8 8 9 17 17 10 22 22 19 4 12 12 15 21 21 23 17 18 18 9 20 21 20 21 21 23 24 25 24 25 25 22 108.3856 104.0937 109.4972 104.7489 109.9613 112.722 120.1376 123.7094 111.3078 162.3633 114.7018 102.3551 104.1473 104.7634 116.8244 104.6538 161.9607 104.8779 124.3652 108.4849 94.5433 121.6855 103.1204 125.4359 101.3005 107.2927 109.3558 111.4977 109.2539 109.1082 105.4886 111.9393 110.701 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 1 1 11 1 5 13 1 1 11 1 5 2 3 4 8 17 21 2 3 4 8 17 11 16 19 7 16 19 11 16 19 7 16 5 4 3 5 2 6 5 4 3 5 2 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 176.4231 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.36 177.3788 175.7359 166.6498 170.6349 192.4286 177.2925 198.6819 172.5398 181.5546 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 2 2 2 12 12 12 6 17 8 8 8 10 10 10 5 5 5 14 21 14 14 14 15 15 15 13 7 24 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 11 11 11 11 11 11 5 5 7 7 7 7 7 7 9 9 9 13 13 13 13 13 13 13 13 15 22 22 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 19 19 19 19 19 19 9 9 22 22 22 22 22 22 19 19 19 15 15 19 19 19 19 19 19 23 23 23 10 22 10 22 4 12 4 12 17 18 17 18 3 18 3 18 9 20 21 9 20 21 19 19 23 24 25 23 24 25 4 20 21 23 23 4 9 20 4 9 20 22 15 15 121.0379 -29.9443 -125.2726 83.7452 -14.6052 -124.0698 99.1897 -10.275 55.3754 179.9387 -54.7371 69.8262 42.0601 -91.1422 -71.2897 155.508 -10.5856 128.8544 -112.3799 94.6365 -125.9236 -7.1579 -28.2274 91.308 50.6055 171.3536 -64.3881 -104.6334 16.1148 140.3731 -47.6281 177.6836 56.7366 -109.6381 13.8156 132.0729 36.712 -98.3486 19.6354 -75.7255 149.2139 87.5182 -148.5361 89.2712 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0263721361 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:.358,2.1623,1.1437;.9737,1.4008,1.4481;.7427,2.569,.2734;2.0713,-.3058,.9954;1.0945,.6797,-2.2388;.2066,.3549,-2.0396;-1.7678,.9935,.603;-.5605,1.7163,.9322;1.6821,.057,-1.7783;-2.5428,1.2259,1.1195;1.7102,.1155,1.8039;.9984,-.4726,2.0797;.5159,-3.0446,-.4111;-.012,-3.033,-1.214;-.0596,-2.6227,.2443;1.3144,2.9694,-1.0227;1.2716,2.1435,-1.5852;.8491,3.6622,-1.4959;2.3875,-1.1734,-.5327;3.2592,-1.5575,-.6478;1.7388,-1.9258,-.5336;-1.7735,-.4289,.2375;-.9116,-1.1559,1.1209;-3.039,-.9561,.3127;-1.2387,-.5584,-1.0586; 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0.7353422 0.6088443 0.4704697 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= 336 336 336 336 336 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= 1.54D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 -1.21414490e+00 3.27291753e-01 1.44075421e-02 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 0.001690419 0.001260051 0.001014019 -0.000665581 0.001741875 -0.000582975 -0.001014121 -0.000947817 0.002636721 0.000828590 -0.001010872 -0.001075700 0.001519858 0.001972361 -0.001220529 -0.004939939 -0.002769408 0.001125204 0.000231297 0.003088024 0.001123549 -0.000453702 -0.000845963 -0.000614591 0.001648292 -0.002663339 0.001225609 -0.001966740 -0.000507722 0.000114734 0.001674867 0.001476947 0.000873335 -0.003387745 -0.003054912 0.000898308 0.002798791 -0.000351647 0.000032864 -0.002201769 -0.000683624 -0.002877045 -0.003481838 0.002446992 0.003054837 0.001247197 0.000890914 0.000093441 -0.000240259 -0.000097233 -0.001269050 -0.000179961 0.002753550 -0.001995242 -0.000565088 0.003693957 -0.000227359 0.003049038 -0.001369368 -0.000549582 -0.000233928 -0.002286957 -0.000110882 -0.002558066 0.002898320 0.000635620 0.008653791 -0.003951186 0.004869581 -0.007558085 -0.001616427 0.000480591 0.006104684 -0.000066518 -0.007655461 0.008653791 0.002576432 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.032925187539 -860.032925988529 -0.000000800990 -860.032925980044 0.000000008485 -860.032926002608 -0.000000022564 -860.032926002699 -0.000000000091 -860.032926002674 0.000000000025 -860.032926003 6 8.574105412399e+02 -3.680226719469e+03 1.142767587018e+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) PT13317.500S Mon Apr 24 22:10:35 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 -0.670915 0.437644 0.488478 0.380375 -0.550319 0.274019 -0.832360 0.485132 0.330959 0.309879 -0.578273 0.269095 -0.523040 0.259550 0.278660 -0.680797 0.400542 0.280902 -0.787045 0.308130 0.430548 0.960259 -0.471325 -0.351854 -0.448242 -0.00000 -24.65325 -24.64713 -24.63429 -19.19279 -19.16063 -19.15386 -19.15132 -19.15049 -19.14182 -19.13422 -6.86146 -1.20114 -1.15865 -1.15520 -1.10048 -1.05488 -1.04565 -1.04015 -1.03413 -1.02568 -1.01991 -0.60734 -0.59284 -0.58853 -0.57763 -0.57025 -0.56096 -0.55867 -0.54929 -0.52837 -0.50486 -0.49922 -0.46737 -0.46022 -0.43858 -0.43225 -0.42419 -0.42049 -0.41411 -0.40880 -0.39390 -0.39333 -0.38916 -0.36998 -0.36483 -0.35654 -0.35461 -0.34852 -0.34518 -0.33867 -0.33260 -0.01917 0.00155 0.01519 0.02534 0.04050 0.06176 0.06905 0.08160 0.08658 0.09899 0.11221 0.11458 0.12170 0.13250 0.13590 0.13851 0.14025 0.14441 0.16026 0.16936 0.17281 0.17953 0.18278 0.18747 0.20536 0.20749 0.21876 0.22100 0.22657 0.23041 0.23242 0.23419 0.24262 0.24760 0.25336 0.25614 0.25840 0.26912 0.27846 0.28766 0.28911 0.29435 0.30709 0.30819 0.31542 0.31859 0.32839 0.33964 0.34505 0.36346 0.36541 0.37291 0.39294 0.41374 0.42515 0.43796 0.43899 0.45453 0.46395 0.47626 0.48314 0.49453 0.51023 0.51792 0.52799 0.53135 0.53932 0.54242 0.56273 0.57076 0.58717 0.59377 0.59999 0.60687 0.62782 0.64595 0.64950 0.65611 0.67448 0.75715 0.90933 0.92209 0.93710 0.94779 0.95850 0.96220 0.97142 0.97694 0.98361 0.99438 1.00031 1.01558 1.03533 1.04501 1.05205 1.05964 1.06529 1.07766 1.08276 1.08782 1.09766 1.11841 1.17509 1.19649 1.22888 1.24140 1.25346 1.27069 1.27233 1.30220 1.31182 1.33708 1.33970 1.34760 1.35339 1.35954 1.37468 1.38876 1.39121 1.39531 1.40343 1.41120 1.42304 1.44321 1.45225 1.47165 1.47636 1.48880 1.49432 1.50778 1.52386 1.53499 1.55270 1.56662 1.57965 1.58527 1.59764 1.62437 1.64299 1.66306 1.68622 1.70226 1.73726 1.74811 1.76172 1.78531 1.82232 1.84341 1.87215 1.96731 2.00399 2.01200 2.03823 2.04937 2.07275 2.07724 2.13404 2.14810 2.17506 2.20436 2.23878 2.25296 2.26307 2.29517 2.29855 2.33139 2.36249 2.37330 2.40939 2.43211 2.47470 2.50536 2.52562 2.58786 2.60292 2.64299 2.67119 2.70119 2.71544 2.73496 2.75019 2.78752 2.83263 2.87917 3.04927 3.06944 3.08476 3.10450 3.10872 3.11559 3.12116 3.13762 3.14440 3.15596 3.16829 3.20660 3.23187 3.25266 3.27320 3.28870 3.30291 3.31907 3.34071 3.35758 3.49010 3.56675 3.64914 3.66777 3.67136 3.71911 3.75026 3.78310 3.80290 3.80627 3.81589 3.82608 3.84412 3.85263 3.86528 3.87856 3.87986 3.88464 3.89224 3.90178 3.92300 3.93960 3.94456 3.98259 4.09171 4.22820 4.23596 4.36570 4.64415 4.67637 4.93777 4.95908 4.98106 4.99425 5.00244 5.02537 5.09334 5.24016 5.33083 5.37467 5.39153 5.40221 5.46129 5.54110 5.60746 5.62882 5.64134 5.65027 5.70093 5.72173 5.78261 6.32131 6.33606 6.38155 6.41805 6.44285 6.46004 6.54467 6.62088 6.67699 14.54701 49.83982 49.87008 49.88835 49.89814 49.91739 49.93402 49.93533 66.84283 66.84853 66.85146 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 -0.630025 0.420087 0.480469 0.374861 -0.572154 0.272810 -0.826589 0.491767 0.337654 0.316032 -0.586375 0.276517 -0.563576 0.267436 0.286257 -0.688594 0.394686 0.289201 -0.770667 0.315878 0.413086 0.964742 -0.473503 -0.345567 -0.444433 -0.00000 -1.26372968e+00 2.28094156e-01 -1.15019678e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2121 0.5798 -0.2924 3.2770 -73.4618 -51.2853 -73.0264 1.5507 3.4822 -0.4605 -7.5373 14.6392 -7.1019 1.5507 3.4822 -0.4605 -28.6452 9.0796 -10.8284 -21.1600 -0.6246 -12.2597 6.9762 -2.9537 -5.8073 -29.1779 -1380.6733 -876.1784 -588.9152 71.4973 53.2003 -112.3248 -0.6571 15.0331 8.1538 -328.3838 -291.5987 -253.2377 26.2085 4.7043 34.8277 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.032926 5.85E-9 2.21E-5 -1.4653292,4.9255245,-3.4601953,-7.9019911,-3.6870986,1.3389746 C01 [X(B1F3H14O7)] 1.0230424 0.6675914 -0.4122803 -0.000013762 0.000013313 -0.000044731 0.000040545 -0.000037275 0.000009509 -0.000019119 0.000000038 0.000034207 -0.000007921 0.000023114 0.000012184 -0.000002307 0.000015164 0.000049044 0.000016490 -0.000015510 -0.000016050 0.000012870 -0.000026510 -0.000018147 0.000013536 0.000001150 0.000023180 -0.000028669 -0.000015944 -0.000026187 -0.000011127 -0.000008819 -0.000008376 -0.000032047 0.000010186 -0.000004319 0.000019913 0.000001675 0.000010330 0.000010816 0.000020415 -0.000010369 0.000000034 -0.000007345 0.000006686 -0.000019802 -0.000024902 0.000000998 0.000017903 -0.000012322 -0.000043512 0.000002311 0.000021770 0.000005493 -0.000001618 -0.000005867 0.000014334 0.000010242 -0.000018345 -0.000012125 -0.000009088 0.000005556 0.000009236 0.000006284 0.000006366 0.000004263 -0.000067214 0.000034225 0.000063918 0.000000461 0.000010983 -0.000010489 0.000049116 0.000008810 -0.000013446 0.000012153 0.000000073 -0.000035629 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:.3346,2.2325,1.1565;.9399,1.4399,1.4095;.6787,2.6347,.2812;2.0742,-.3158,.9859;1.0901,.5998,-2.1316;.2205,.2468,-1.8783;-1.8083,.9928,.771;-.5947,1.7999,.997;1.7331,-.005,-1.7192;-2.611,1.1798,1.2651;1.5574,.0755,1.7195;.774,-.4963,1.7899;.5205,-2.985,-.4513;.0206,-3.1302,-1.2615;-.0898,-2.5005,.1336;1.2842,2.9906,-1.0723;1.2434,2.1447,-1.6019;.9816,3.7135,-1.6289;2.5442,-1.2398,-.5428;3.4202,-1.6225,-.6529;1.8914,-1.9864,-.5643;-1.7865,-.3911,.2959;-.8635,-1.1704,1.1172;-3.0378,-.9651,.3552;-1.2485,-.4268,-1.0166; Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-BF3/ CONF28 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:.3346,2.2325,1.1565;.9399,1.4399,1.4095;.6787,2.6347,.2812;2.0742,-.3158,.9859;1.0901,.5998,-2.1316;.2205,.2468,-1.8783;-1.8083,.9928,.771;-.5947,1.7999,.997;1.7331,-.005,-1.7192;-2.611,1.1798,1.2651;1.5574,.0755,1.7195;.774,-.4963,1.7899;.5205,-2.985,-.4513;.0206,-3.1302,-1.2615;-.0898,-2.5005,.1336;1.2842,2.9906,-1.0723;1.2434,2.1447,-1.6019;.9816,3.7135,-1.6289;2.5442,-1.2398,-.5428;3.4202,-1.6225,-.6529;1.8914,-1.9864,-.5643;-1.7865,-.3911,.2959;-.8635,-1.1704,1.1172;-3.0378,-.9651,.3552;-1.2485,-.4268,-1.0166; Optimization 7H2O-BF3/ CONF28 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/CONF28/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 3 4 4 5 5 5 7 7 7 9 11 13 13 13 15 16 16 19 19 22 22 22 2 3 8 11 16 11 19 6 9 17 8 10 22 19 12 14 15 21 23 17 18 20 21 23 24 25 1.0288 1.0229 1.0374 1.5294 1.5249 0.979 1.8471 0.9722 0.9743 1.6404 1.4749 0.961 1.4634 1.8885 0.9725 0.963 0.9743 1.6998 1.8262 0.9988 0.9612 0.9623 0.992 1.4608 1.378 1.4189 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 3 6 6 9 8 8 10 5 2 2 4 14 14 15 13 3 3 17 4 4 4 9 9 20 7 7 7 23 23 24 15 1 1 1 5 5 5 7 7 7 9 11 11 11 13 13 13 15 16 16 16 19 19 19 19 19 19 22 22 22 22 22 22 23 3 8 8 9 17 17 10 22 22 19 4 12 12 15 21 21 23 17 18 18 9 20 21 20 21 21 23 24 25 24 25 25 22 108.3856 104.0937 109.4972 104.7489 109.9613 112.722 120.1376 123.7094 111.3078 162.3633 114.7018 102.3551 104.1473 104.7634 116.8244 104.6538 161.9607 104.8779 124.3652 108.4849 94.5433 121.6855 103.1204 125.4359 101.3005 107.2927 109.3558 111.4977 109.2539 109.1082 105.4886 111.9393 110.701 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 1 1 11 1 5 13 1 1 11 1 5 13 2 3 4 8 17 21 2 3 4 8 17 21 11 16 19 7 16 19 11 16 19 7 16 19 5 4 3 5 2 6 5 4 3 5 2 6 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 176.4231 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.36 177.3788 175.7359 166.6498 170.6349 192.4286 177.2925 198.6819 172.5398 181.5546 169.9088 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 2 2 2 12 12 12 6 17 8 8 8 10 10 10 5 5 5 14 21 14 14 14 15 15 15 13 7 24 25 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 11 11 11 11 11 11 5 5 7 7 7 7 7 7 9 9 9 13 13 13 13 13 13 13 13 15 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 19 19 19 19 19 19 9 9 22 22 22 22 22 22 19 19 19 15 15 19 19 19 19 19 19 23 23 23 23 10 22 10 22 4 12 4 12 17 18 17 18 3 18 3 18 9 20 21 9 20 21 19 19 23 24 25 23 24 25 4 20 21 23 23 4 9 20 4 9 20 22 15 15 15 121.0379 -29.9443 -125.2726 83.7452 -14.6052 -124.0698 99.1897 -10.275 55.3754 179.9387 -54.7371 69.8262 42.0601 -91.1422 -71.2897 155.508 -10.5856 128.8544 -112.3799 94.6365 -125.9236 -7.1579 -28.2274 91.308 50.6055 171.3536 -64.3881 -104.6334 16.1148 140.3731 -47.6281 177.6836 56.7366 -109.6381 13.8156 132.0729 36.712 -98.3486 19.6354 -75.7255 149.2139 87.5182 -148.5361 89.2712 -31.1473 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00018 0.00043 0.00080 0.00124 0.00191 0.00210 0.00370 0.00442 0.00474 0.00540 0.00608 0.00690 0.00797 0.00827 0.00992 0.01167 0.01183 0.01264 0.01347 0.01521 0.01651 0.01847 0.01854 0.01960 0.02081 0.02125 0.02337 0.02571 0.02752 0.03034 0.03208 0.03521 0.03641 0.04017 0.04375 0.04703 0.05262 0.05525 0.05847 0.06204 0.06519 0.07230 0.07964 0.08673 0.08802 0.09842 0.10298 0.13536 0.14782 0.17551 0.22489 0.26116 0.28243 0.29556 0.33534 0.34619 0.37155 0.39995 0.40876 0.44375 0.46482 0.48692 0.49173 0.49499 0.49607 0.53720 0.53950 0.54297 0.54328 Angle between quadratic step and forces= 79.48 degrees. 1 2 3 0.00141158 0.00000338 0.00000000 0.00000467 0.00000101 0.00000101 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 1.94421 1.93301 1.96038 2.89007 2.88173 1.85003 3.49042 1.83717 1.84115 3.09992 2.78709 1.81597 2.76534 3.56869 1.83769 1.81990 1.84122 3.21208 3.45109 1.88755 1.81634 1.81840 1.87468 2.76044 2.60402 2.68140 1.89169 1.81678 1.91109 1.82821 1.91919 1.96737 2.09680 2.15914 1.94269 2.83377 2.00192 1.78643 1.81771 1.82847 2.03897 1.82655 2.82675 1.83046 2.17058 1.89342 1.65009 2.12381 1.79979 2.18927 1.76803 1.87261 1.90862 1.94600 1.90684 1.90430 1.84112 1.95371 1.93210 3.07916 2.97334 3.09584 3.06717 2.90859 2.97814 3.35851 3.09434 3.46765 3.01139 3.16873 2.96547 2.11251 -0.52263 -2.18642 1.46163 -0.25491 -2.16543 1.73119 -0.17933 0.96648 3.14052 -0.95534 1.21870 0.73409 -1.59073 -1.24424 2.71413 -0.18475 2.24893 -1.96140 1.65172 -2.19778 -0.12493 -0.49266 1.59363 0.88323 2.99069 -1.12378 -1.82620 0.28126 2.44997 -0.83127 3.10116 0.99024 -1.91355 0.24113 2.30511 0.64075 -1.71651 0.34270 -1.32166 2.60427 1.52748 -2.59244 1.55808 -0.54362 0.00002 -0.00002 -0.00001 -0.00003 0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00004 0.00000 -0.00002 -0.00000 0.00000 -0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00005 0.00004 0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00003 -0.00000 -0.00002 0.00001 -0.00001 -0.00000 0.00003 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00049 -0.00022 -0.00029 -0.00190 0.00097 -0.00000 0.00039 -0.00000 -0.00009 0.00015 0.00086 -0.00000 -0.00022 0.00052 -0.00003 -0.00003 -0.00001 0.00009 0.00040 -0.00011 -0.00002 -0.00002 -0.00006 -0.00004 -0.00009 0.00024 0.00021 0.00017 -0.00005 0.00006 0.00166 0.00108 0.00058 0.00016 -0.00019 -0.00023 -0.00072 0.00026 -0.00010 0.00026 0.00127 0.00049 -0.00166 -0.00076 -0.00077 -0.00005 -0.00009 -0.00071 0.00029 0.00066 -0.00011 0.00001 -0.00009 0.00010 0.00025 0.00009 -0.00009 -0.00027 0.00045 0.00030 -0.00016 0.00083 -0.00052 -0.00018 0.00008 -0.00031 -0.00022 0.00018 0.00040 -0.00022 0.00025 0.00288 0.00111 0.00311 0.00134 -0.00069 -0.00056 -0.00045 -0.00032 0.00071 -0.00086 0.00051 -0.00106 0.00053 0.00214 -0.00099 0.00062 -0.00035 0.00005 -0.00027 -0.00026 0.00014 -0.00018 -0.00773 -0.00511 -0.00247 -0.00236 -0.00245 -0.00393 -0.00381 -0.00391 0.00605 0.00665 0.00631 -0.00774 -0.00592 0.00300 0.00305 0.00237 0.00175 0.00179 0.00111 0.00656 -0.00093 -0.00105 -0.00072 0.00049 -0.00022 -0.00029 -0.00190 0.00097 -0.00000 0.00039 -0.00000 -0.00009 0.00015 0.00086 -0.00000 -0.00022 0.00052 -0.00003 -0.00003 -0.00001 0.00009 0.00040 -0.00011 -0.00002 -0.00002 -0.00006 -0.00004 -0.00009 0.00024 0.00021 0.00017 -0.00005 0.00006 0.00165 0.00108 0.00058 0.00016 -0.00019 -0.00024 -0.00072 0.00026 -0.00010 0.00025 0.00127 0.00049 -0.00166 -0.00076 -0.00077 -0.00006 -0.00009 -0.00071 0.00029 0.00066 -0.00011 0.00001 -0.00009 0.00010 0.00025 0.00009 -0.00009 -0.00027 0.00045 0.00030 -0.00016 0.00083 -0.00052 -0.00018 0.00008 -0.00031 -0.00022 0.00018 0.00040 -0.00022 0.00025 0.00288 0.00111 0.00311 0.00134 -0.00069 -0.00056 -0.00045 -0.00032 0.00071 -0.00086 0.00051 -0.00106 0.00053 0.00214 -0.00099 0.00062 -0.00035 0.00005 -0.00027 -0.00026 0.00014 -0.00018 -0.00773 -0.00511 -0.00247 -0.00236 -0.00245 -0.00393 -0.00381 -0.00391 0.00605 0.00665 0.00631 -0.00774 -0.00592 0.00300 0.00305 0.00237 0.00175 0.00180 0.00111 0.00657 -0.00093 -0.00105 -0.00072 1.94470 1.93279 1.96009 2.88817 2.88270 1.85002 3.49082 1.83717 1.84106 3.10007 2.78795 1.81597 2.76512 3.56921 1.83766 1.81987 1.84121 3.21216 3.45149 1.88744 1.81632 1.81838 1.87462 2.76040 2.60393 2.68164 1.89190 1.81695 1.91103 1.82827 1.92084 1.96845 2.09737 2.15929 1.94250 2.83354 2.00120 1.78670 1.81761 1.82872 2.04025 1.82705 2.82509 1.82970 2.16981 1.89336 1.65000 2.12310 1.80008 2.18993 1.76791 1.87262 1.90853 1.94610 1.90709 1.90438 1.84103 1.95344 1.93254 3.07946 2.97318 3.09668 3.06665 2.90840 2.97822 3.35820 3.09412 3.46783 3.01179 3.16851 2.96572 2.11539 -0.52152 -2.18331 1.46297 -0.25560 -2.16599 1.73074 -0.17965 0.96719 3.13967 -0.95483 1.21764 0.73462 -1.58859 -1.24523 2.71474 -0.18510 2.24898 -1.96167 1.65146 -2.19764 -0.12510 -0.50039 1.58852 0.88076 2.98833 -1.12624 -1.83012 0.27744 2.44606 -0.82522 3.10782 0.99655 -1.92129 0.23521 2.30811 0.64380 -1.71414 0.34445 -1.31986 2.60539 1.53405 -2.59337 1.55703 -0.54434 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000013 0.007815 0.001410 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.794430e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 820.0422048668 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) -0.0265396586 0.000000 1.028833 0.000000 1.022905 1.663944 0.000000 3.090174 2.132776 3.339100 0.000000 3.748182 3.642543 3.183141 3.394962 0.000000 3.628522 3.570773 3.252038 3.457778 0.972190 0.000000 2.505467 2.856534 3.020056 4.102728 4.120773 3.419214 0.000000 1.037390 1.629254 1.682515 3.405749 3.750682 3.368080 1.474864 0.000000 3.902839 3.536351 3.475884 2.744180 0.974296 1.541651 4.442754 4.006757 0.000000 3.129941 3.563284 3.729204 4.926030 5.056976 4.332278 0.960971 2.126472 5.401943 0.000000 2.542547 1.529359 3.064314 0.978991 3.914654 3.841954 3.615089 2.850726 3.444133 4.336041 0.000000 2.835567 1.980170 3.476821 1.539316 4.084082 3.783360 3.150199 2.788222 3.670812 3.813489 0.972463 0.000000 5.462793 4.818532 5.669488 3.406454 3.999863 3.545545 4.768723 5.122156 3.458076 5.486181 3.892865 3.358682 0.000000 5.890998 5.372610 6.003944 4.145923 3.976656 3.438648 4.947235 5.457562 3.592879 5.646678 4.639481 4.100710 0.963050 0.000000 4.860862 4.267901 5.194532 3.190931 4.016920 3.419316 3.945019 4.415184 3.603241 4.602352 3.444459 2.739740 0.974330 1.534604 0.000000 2.538577 2.946649 1.524947 3.974034 2.622212 3.051189 4.117335 3.038158 3.097395 4.890335 4.045568 4.539950 6.056174 6.252750 5.787483 0.000000 2.905652 3.107656 2.026167 3.666220 1.640410 2.173700 4.033672 3.201906 2.207911 4.899761 3.925793 4.324302 5.306669 5.425481 5.134967 0.998849 0.000000 3.220315 3.795065 2.214499 4.926058 3.155903 3.558016 4.576520 3.611360 3.794755 5.263209 4.977720 5.427072 6.816831 6.920568 6.547376 0.961164 1.590698 0.000000 4.452723 3.683223 4.378444 1.847053 2.832396 3.064777 5.065048 4.632829 1.888470 5.974858 2.796783 3.021249 2.673853 3.233996 2.997484 4.445685 3.777339 5.306205 0.000000 5.258854 4.447875 5.148972 2.490914 3.543179 3.903047 6.016989 5.527547 2.568938 6.921457 3.461430 3.773298 3.210172 3.768407 3.702627 5.100871 4.453141 5.947398 0.962256 0.000000 4.815005 4.067087 4.851862 2.286398 3.128385 3.083094 4.934230 4.791077 2.298841 5.800278 3.095038 3.001908 1.699759 2.300874 2.162504 5.039612 4.308437 5.869393 0.992036 1.574034 0.000000 3.481784 3.467775 3.902915 3.922568 3.892257 3.026813 1.463356 2.590794 4.073924 2.021602 3.664136 2.966322 3.550936 3.632310 2.712007 4.768324 4.383171 5.311693 4.492041 5.433770 4.100212 0.000000 3.607876 3.186101 4.190007 3.062262 4.183901 3.486542 2.385831 2.984842 4.018109 2.932441 2.788520 1.894271 2.769160 3.206280 1.826238 5.169205 4.777297 5.898929 3.791121 4.656953 3.329046 1.460762 0.000000 4.715933 4.766283 5.174615 5.191522 5.066851 4.131962 2.349084 3.745124 5.290177 2.368717 4.905126 4.099753 4.170391 4.081037 3.331293 6.030356 5.641812 6.479263 5.660431 6.569163 5.117162 1.377986 2.313122 0.000000 3.781574 3.762856 3.843310 3.881019 2.786782 1.831349 2.350361 3.072472 3.092091 3.105455 3.951126 3.459981 3.161274 2.996497 2.639349 4.253934 3.628298 4.742304 3.907634 4.833033 3.534912 1.418934 2.292210 2.318036 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4902,-1.7291,1.1315;-1.3549,-.8143,1.5824;-2.1793,-1.6212,.3832;-1.1016,1.3034,1.5811;-1.6141,.7001,-1.7203;-.7008,.3669,-1.7233;.8033,-2.047,.1745;-.5634,-1.9474,.7199;-1.5983,1.4619,-1.1131;1.3596,-2.7972,.4008;-.8396,.5244,2.113;.1193,.4499,1.9692;1.4998,2.6594,-.1506;1.7963,2.6379,-1.0666;1.7383,1.7854,.2082;-3.1222,-1.209,-.7421;-2.6397,-.4817,-1.2277;-3.4911,-1.8154,-1.3903;-1.1363,2.6303,.2967;-1.5399,3.4873,.4661;-.1748,2.7889,.1106;1.6066,-.8893,-.2201;1.6163,.0865,.8669;2.9036,-1.2509,-.5132;.9793,-.2346,-1.3115; 0.7353422 0.6088443 0.4704697 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= 1.54D-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 -860.032926002672 -860.032926003 1 8.574105442359e+02 -3.680226729273e+03 1.142767593827e+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 1.08D+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= 2.55D+00 1.97D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 4.64D-02 2.10D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 1.96D-04 1.13D-03. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 3.34D-07 4.21D-05. 53 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 3.56D-10 1.83D-06. 3 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 3.15D-13 7.70D-08. 2 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 3.07D-16 1.98D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 433 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 79.359 0.184 77.994 0.255 -0.047 68.409 91.754 -1.380 90.627 -0.010 0.096 84.308 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4107.100S Mon Apr 24 22:19:12 2023 -24.65325 -24.64713 -24.63429 -19.19279 -19.16063 -19.15386 -19.15132 -19.15049 -19.14182 -19.13423 -6.86146 -1.20114 -1.15865 -1.15521 -1.10048 -1.05488 -1.04565 -1.04015 -1.03413 -1.02568 -1.01991 -0.60734 -0.59284 -0.58853 -0.57763 -0.57025 -0.56096 -0.55867 -0.54929 -0.52837 -0.50486 -0.49922 -0.46737 -0.46022 -0.43858 -0.43225 -0.42419 -0.42049 -0.41411 -0.40880 -0.39390 -0.39333 -0.38916 -0.36998 -0.36483 -0.35654 -0.35461 -0.34852 -0.34518 -0.33867 -0.33260 -0.01917 0.00155 0.01519 0.02534 0.04050 0.06176 0.06905 0.08160 0.08658 0.09899 0.11221 0.11458 0.12170 0.13250 0.13590 0.13851 0.14025 0.14441 0.16026 0.16936 0.17281 0.17953 0.18278 0.18747 0.20536 0.20749 0.21876 0.22100 0.22657 0.23041 0.23242 0.23419 0.24262 0.24760 0.25336 0.25614 0.25840 0.26912 0.27846 0.28766 0.28911 0.29435 0.30709 0.30819 0.31542 0.31859 0.32839 0.33964 0.34505 0.36346 0.36541 0.37291 0.39294 0.41374 0.42515 0.43796 0.43899 0.45453 0.46395 0.47626 0.48314 0.49453 0.51023 0.51792 0.52799 0.53135 0.53932 0.54242 0.56273 0.57076 0.58717 0.59377 0.59999 0.60687 0.62782 0.64595 0.64950 0.65611 0.67448 0.75715 0.90933 0.92209 0.93710 0.94779 0.95850 0.96220 0.97142 0.97694 0.98361 0.99438 1.00031 1.01558 1.03533 1.04501 1.05205 1.05964 1.06529 1.07766 1.08276 1.08782 1.09766 1.11841 1.17509 1.19649 1.22888 1.24140 1.25346 1.27069 1.27233 1.30220 1.31182 1.33708 1.33970 1.34760 1.35339 1.35954 1.37467 1.38876 1.39121 1.39531 1.40343 1.41120 1.42304 1.44321 1.45225 1.47165 1.47636 1.48880 1.49432 1.50778 1.52386 1.53499 1.55270 1.56662 1.57965 1.58527 1.59764 1.62437 1.64299 1.66306 1.68622 1.70226 1.73726 1.74811 1.76172 1.78531 1.82232 1.84341 1.87215 1.96731 2.00399 2.01200 2.03823 2.04937 2.07275 2.07724 2.13404 2.14810 2.17506 2.20436 2.23878 2.25296 2.26307 2.29517 2.29855 2.33139 2.36249 2.37330 2.40939 2.43211 2.47470 2.50536 2.52562 2.58786 2.60292 2.64299 2.67119 2.70119 2.71544 2.73496 2.75019 2.78752 2.83263 2.87917 3.04927 3.06944 3.08476 3.10450 3.10872 3.11558 3.12116 3.13762 3.14440 3.15596 3.16829 3.20660 3.23187 3.25266 3.27320 3.28870 3.30291 3.31907 3.34071 3.35758 3.49010 3.56675 3.64914 3.66777 3.67136 3.71911 3.75026 3.78310 3.80290 3.80627 3.81589 3.82608 3.84412 3.85263 3.86528 3.87856 3.87986 3.88464 3.89224 3.90178 3.92300 3.93960 3.94456 3.98259 4.09171 4.22820 4.23596 4.36570 4.64415 4.67637 4.93777 4.95908 4.98106 4.99425 5.00244 5.02537 5.09334 5.24016 5.33083 5.37467 5.39153 5.40221 5.46129 5.54110 5.60746 5.62882 5.64134 5.65027 5.70093 5.72173 5.78261 6.32131 6.33606 6.38155 6.41805 6.44285 6.46004 6.54467 6.62088 6.67699 14.54701 49.83982 49.87008 49.88835 49.89814 49.91739 49.93402 49.93533 66.84283 66.84853 66.85146 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 -0.630025 0.420087 0.480469 0.374861 -0.572154 0.272810 -0.826588 0.491767 0.337654 0.316032 -0.586375 0.276518 -0.563576 0.267436 0.286257 -0.688593 0.394686 0.289201 -0.770667 0.315878 0.413086 0.964741 -0.473502 -0.345566 -0.444433 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 0.762297 0.038310 -0.510556 0.065004 -0.009883 -0.004707 -0.041704 0.964741 -0.473502 -0.345566 -0.444433 -0.00000 -1.26373001e+00 2.28093991e-01 -1.15019506e-01 7.93591636e+01 1.83994221e-01 7.79942813e+01 2.54585314e-01 -4.65433524e-02 6.84092353e+01 -4.8692 -0.9508 -0.0010 -0.0010 0.0009 4.6425 40.8984 44.4635 50.6837 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.8913 44.4569 50.6810 62.7875 72.7236 78.8414 81.4424 109.5458 152.2355 163.9064 175.0354 180.9808 210.6252 248.7742 258.5784 266.2214 280.1094 294.1442 296.9174 333.8118 344.3042 354.8881 361.8023 390.4469 416.8273 441.5638 487.6090 496.3282 513.6736 528.1417 534.5955 568.4796 627.7514 669.3971 677.9064 723.4313 737.8163 791.6364 859.1779 907.5563 923.8269 960.1136 986.0615 1010.0418 1052.7544 1101.9773 1239.1011 1432.7240 1642.5115 1647.8157 1669.9077 1697.8616 1719.9457 1737.0326 1821.7021 2484.9178 2636.2879 2859.9696 3178.8087 3289.2340 3557.8714 3640.2017 3650.9443 3699.4567 3714.7645 3869.5633 3875.4115 3884.2425 3888.1702 6.8487 5.6247 5.9335 6.1718 5.9701 8.7993 6.2878 6.0817 6.6716 6.8168 5.6949 4.7568 5.1198 1.2966 1.1888 3.6236 4.7660 4.1936 1.5159 1.2126 4.4282 5.3605 5.2520 4.7984 1.1681 1.0864 5.0233 11.4229 1.1588 5.3755 1.0835 1.1023 1.0482 1.0794 1.0878 1.0939 8.6442 1.0875 1.0891 2.8064 1.6281 1.0584 1.2221 1.7115 2.8108 1.2036 2.2618 1.0912 1.0754 1.0716 1.0733 1.0686 1.0577 1.0549 1.0442 1.1243 1.1076 1.0310 1.0676 1.0662 1.0610 1.0518 1.0584 1.0695 1.0744 1.0696 1.0666 1.0659 1.0666 0.0067 0.0065 0.0090 0.0143 0.0186 0.0322 0.0246 0.0430 0.0911 0.1079 0.1028 0.0918 0.1338 0.0473 0.0468 0.1513 0.2203 0.2138 0.0787 0.0796 0.3093 0.3978 0.4051 0.4310 0.1196 0.1248 0.7037 1.6579 0.1802 0.8834 0.1824 0.2099 0.2434 0.2850 0.2945 0.3373 2.7725 0.4015 0.4737 1.3619 0.8187 0.5749 0.7001 1.0288 1.8354 0.8612 2.0460 1.3197 1.7094 1.7143 1.7634 1.8150 1.8436 1.8754 2.0417 4.0904 4.5354 4.9687 6.3562 6.7961 7.9129 8.2121 8.3120 8.6243 8.7350 9.4358 9.4384 9.4751 9.5002 5.1991 1.4325 7.5231 2.6880 1.1479 3.4386 1.9220 2.2055 2.2103 2.3740 5.1270 4.1148 35.8455 56.6487 64.8067 17.0492 24.2324 74.4381 67.7807 97.4815 17.6309 38.9657 92.7039 68.5163 17.9561 46.8026 7.6946 7.1131 19.1660 8.5072 93.6474 160.5199 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -860.032926 2.152E-9 2.21E-5 0.1907037 0.2102887 -859.8226373 -859.8216931 -859.8897064 -1.4653289,4.9255261,-3.4601972,-7.9019927,-3.6871,1.3389758 C01 [X(B1F3H14O7)] 1.0230426 0.6675918 -0.4122802 -1.068478 -0.0914411 0.0468116 -0.097598 -1.0282177 0.2606723 0.0462825 0.2618304 -0.8218295 0.5107743 -0.429825 0.1541337 -0.4143004 1.0143416 -0.1759253 0.1608001 -0.1864296 0.3436816 0.3672764 0.1778899 -0.3154492 0.1602122 0.480803 -0.3176725 -0.3490391 -0.3736435 1.0454141 0.393639 -0.1289128 -0.1359298 -0.0898941 0.3624361 0.1472144 -0.1312348 0.1867005 0.5370938 -0.7099181 0.047955 -0.0029236 0.0339352 -0.9211907 -0.0857073 -0.0004991 -0.0722113 -0.6852899 0.5206041 0.0943884 -0.1243876 0.0664582 0.2813993 -0.0294382 -0.0923338 -0.0207751 0.376346 -0.9257444 -0.1542847 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0.3157593 0.3205682 0.0435743 -0.023357 0.02958 0.317333 -0.0143688 -0.0254678 0.0447546 0.2183308 -0.8204081 -0.1059946 0.0080439 -0.1681218 -0.7498408 0.0023574 0.011109 -0.0007481 -0.763531 0.2840062 0.0079037 0.0024841 0.0713221 0.2276275 -0.0168102 0.0052974 -0.006822 0.3148322 0.7065797 0.3677112 -0.0097262 0.3438405 0.5067953 -0.0076032 -0.0072225 -0.0120844 0.2748317 1.9809631 -0.0534697 -0.0906081 -0.025571 1.9359773 0.0998274 -0.0270492 0.0259919 1.7013455 -0.9039201 0.2436349 -0.1548399 0.2631457 -0.80458 0.0686103 -0.2005804 0.0782968 -0.6632149 -1.0514084 -0.2479023 0.0395947 -0.2818523 -0.6255635 -0.0170582 0.0240269 -0.0067233 -0.4445754 -0.7044122 -0.018052 0.2790191 -0.0265737 -0.5194173 -0.0065333 0.2961812 0.0219874 -0.9840638 77.5735722|0.752831|78.7678731|-3.043764|0.0360919|69.4212349 -0.000013772 0.000013357 -0.000044672 0.000040564 -0.000037316 0.000009503 -0.000019094 0.000000052 0.000034148 -0.000007905 0.000023100 0.000012146 -0.000002306 0.000015179 0.000048997 0.000016463 -0.000015514 -0.000016034 0.000012854 -0.000026449 -0.000018119 0.000013508 0.000001121 0.000023165 -0.000028642 -0.000015972 -0.000026160 -0.000011108 -0.000008826 -0.000008389 -0.000032018 0.000010220 -0.000004271 0.000019869 0.000001659 0.000010319 0.000010836 0.000020379 -0.000010370 0.000000032 -0.000007342 0.000006672 -0.000019821 -0.000024871 0.000001012 0.000017864 -0.000012334 -0.000043545 0.000002319 0.000021834 0.000005520 -0.000001596 -0.000005907 0.000014359 0.000010252 -0.000018348 -0.000012127 -0.000009099 0.000005562 0.000009240 0.000006285 0.000006371 0.000004260 -0.000067182 0.000034267 0.000063972 0.000000491 0.000010950 -0.000010456 0.000049020 0.000008763 -0.000013443 0.000012187 0.000000065 -0.000035730 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:.3346,2.2325,1.1565;.9399,1.4399,1.4095;.6787,2.6347,.2812;2.0742,-.3158,.9859;1.0901,.5998,-2.1316;.2205,.2468,-1.8783;-1.8083,.9928,.771;-.5947,1.7999,.997;1.7331,-.005,-1.7192;-2.611,1.1798,1.2651;1.5574,.0755,1.7195;.774,-.4963,1.7899;.5205,-2.985,-.4513;.0206,-3.1302,-1.2615;-.0898,-2.5005,.1336;1.2842,2.9906,-1.0723;1.2434,2.1447,-1.6019;.9816,3.7135,-1.6289;2.5442,-1.2398,-.5428;3.4202,-1.6225,-.6529;1.8914,-1.9864,-.5643;-1.7865,-.3911,.2959;-.8635,-1.1704,1.1172;-3.0378,-.9651,.3552;-1.2485,-.4268,-1.0166; 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:.3346,2.2325,1.1565;.9399,1.4399,1.4095;.6787,2.6347,.2812;2.0742,-.3158,.9859;1.0901,.5998,-2.1316;.2205,.2468,-1.8783;-1.8083,.9928,.771;-.5947,1.7999,.997;1.7331,-.005,-1.7192;-2.611,1.1798,1.2651;1.5574,.0755,1.7195;.774,-.4963,1.7899;.5205,-2.985,-.4513;.0206,-3.1302,-1.2615;-.0898,-2.5005,.1336;1.2842,2.9906,-1.0723;1.2434,2.1447,-1.6019;.9816,3.7135,-1.6289;2.5442,-1.2398,-.5428;3.4202,-1.6225,-.6529;1.8914,-1.9864,-.5643;-1.7865,-.3911,.2959;-.8635,-1.1704,1.1172;-3.0378,-.9651,.3552;-1.2485,-.4268,-1.0166; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF2 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 7H2O-BF3/ CONF28 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 51 820.0422048668 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) -0.0265396586 0.000000 1.028833 0.000000 1.022905 1.663944 0.000000 3.090174 2.132776 3.339100 0.000000 3.748182 3.642543 3.183141 3.394962 0.000000 3.628522 3.570773 3.252038 3.457778 0.972190 0.000000 2.505467 2.856534 3.020056 4.102728 4.120773 3.419214 0.000000 1.037390 1.629254 1.682515 3.405749 3.750682 3.368080 1.474864 0.000000 3.902839 3.536351 3.475884 2.744180 0.974296 1.541651 4.442754 4.006757 0.000000 3.129941 3.563284 3.729204 4.926030 5.056976 4.332278 0.960971 2.126472 5.401943 0.000000 2.542547 1.529359 3.064314 0.978991 3.914654 3.841954 3.615089 2.850726 3.444133 4.336041 0.000000 2.835567 1.980170 3.476821 1.539316 4.084082 3.783360 3.150199 2.788222 3.670812 3.813489 0.972463 0.000000 5.462793 4.818532 5.669488 3.406454 3.999863 3.545545 4.768723 5.122156 3.458076 5.486181 3.892865 3.358682 0.000000 5.890998 5.372610 6.003944 4.145923 3.976656 3.438648 4.947235 5.457562 3.592879 5.646678 4.639481 4.100710 0.963050 0.000000 4.860862 4.267901 5.194532 3.190931 4.016920 3.419316 3.945019 4.415184 3.603241 4.602352 3.444459 2.739740 0.974330 1.534604 0.000000 2.538577 2.946649 1.524947 3.974034 2.622212 3.051189 4.117335 3.038158 3.097395 4.890335 4.045568 4.539950 6.056174 6.252750 5.787483 0.000000 2.905652 3.107656 2.026167 3.666220 1.640410 2.173700 4.033672 3.201906 2.207911 4.899761 3.925793 4.324302 5.306669 5.425481 5.134967 0.998849 0.000000 3.220315 3.795065 2.214499 4.926058 3.155903 3.558016 4.576520 3.611360 3.794755 5.263209 4.977720 5.427072 6.816831 6.920568 6.547376 0.961164 1.590698 0.000000 4.452723 3.683223 4.378444 1.847053 2.832396 3.064777 5.065048 4.632829 1.888470 5.974858 2.796783 3.021249 2.673853 3.233996 2.997484 4.445685 3.777339 5.306205 0.000000 5.258854 4.447875 5.148972 2.490914 3.543179 3.903047 6.016989 5.527547 2.568938 6.921457 3.461430 3.773298 3.210172 3.768407 3.702627 5.100871 4.453141 5.947398 0.962256 0.000000 4.815005 4.067087 4.851862 2.286398 3.128385 3.083094 4.934230 4.791077 2.298841 5.800278 3.095038 3.001908 1.699759 2.300874 2.162504 5.039612 4.308437 5.869393 0.992036 1.574034 0.000000 3.481784 3.467775 3.902915 3.922568 3.892257 3.026813 1.463356 2.590794 4.073924 2.021602 3.664136 2.966322 3.550936 3.632310 2.712007 4.768324 4.383171 5.311693 4.492041 5.433770 4.100212 0.000000 3.607876 3.186101 4.190007 3.062262 4.183901 3.486542 2.385831 2.984842 4.018109 2.932441 2.788520 1.894271 2.769160 3.206280 1.826238 5.169205 4.777297 5.898929 3.791121 4.656953 3.329046 1.460762 0.000000 4.715933 4.766283 5.174615 5.191522 5.066851 4.131962 2.349084 3.745124 5.290177 2.368717 4.905126 4.099753 4.170391 4.081037 3.331293 6.030356 5.641812 6.479263 5.660431 6.569163 5.117162 1.377986 2.313122 0.000000 3.781574 3.762856 3.843310 3.881019 2.786782 1.831349 2.350361 3.072472 3.092091 3.105455 3.951126 3.459981 3.161274 2.996497 2.639349 4.253934 3.628298 4.742304 3.907634 4.833033 3.534912 1.418934 2.292210 2.318036 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4902,-1.7291,1.1315;-1.3549,-.8143,1.5824;-2.1793,-1.6212,.3832;-1.1016,1.3034,1.5811;-1.6141,.7001,-1.7203;-.7008,.3669,-1.7233;.8033,-2.047,.1745;-.5634,-1.9474,.7199;-1.5983,1.4619,-1.1131;1.3596,-2.7972,.4008;-.8396,.5244,2.113;.1193,.4499,1.9692;1.4998,2.6594,-.1506;1.7963,2.6379,-1.0666;1.7383,1.7854,.2082;-3.1222,-1.209,-.7421;-2.6397,-.4817,-1.2277;-3.4911,-1.8154,-1.3903;-1.1363,2.6303,.2967;-1.5399,3.4873,.4661;-.1748,2.7889,.1106;1.6066,-.8893,-.2201;1.6163,.0865,.8669;2.9036,-1.2509,-.5132;.9793,-.2346,-1.3115; 0.7353422 0.6088443 0.4704697 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= 1.54D-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 -860.032926002705 -860.032926003 1 8.574105410922e+02 -3.680226731274e+03 1.142767598971e+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. PT52S Mon Apr 24 22:19:19 2023 -24.65325 -24.64713 -24.63429 -19.19279 -19.16063 -19.15386 -19.15132 -19.15049 -19.14182 -19.13422 -6.86146 -1.20114 -1.15865 -1.15520 -1.10048 -1.05488 -1.04565 -1.04015 -1.03413 -1.02568 -1.01991 -0.60734 -0.59284 -0.58853 -0.57763 -0.57025 -0.56096 -0.55867 -0.54929 -0.52837 -0.50486 -0.49922 -0.46737 -0.46022 -0.43858 -0.43225 -0.42419 -0.42049 -0.41411 -0.40880 -0.39390 -0.39333 -0.38916 -0.36998 -0.36483 -0.35654 -0.35461 -0.34852 -0.34518 -0.33867 -0.33260 -0.01917 0.00155 0.01519 0.02534 0.04050 0.06176 0.06905 0.08160 0.08658 0.09899 0.11221 0.11458 0.12170 0.13250 0.13590 0.13851 0.14025 0.14441 0.16026 0.16936 0.17281 0.17953 0.18278 0.18747 0.20536 0.20749 0.21876 0.22100 0.22657 0.23041 0.23242 0.23419 0.24262 0.24760 0.25336 0.25614 0.25840 0.26912 0.27846 0.28766 0.28911 0.29435 0.30709 0.30819 0.31542 0.31859 0.32839 0.33964 0.34505 0.36346 0.36541 0.37291 0.39294 0.41374 0.42515 0.43796 0.43899 0.45453 0.46395 0.47626 0.48314 0.49453 0.51023 0.51792 0.52799 0.53135 0.53932 0.54242 0.56273 0.57076 0.58717 0.59377 0.59999 0.60687 0.62782 0.64595 0.64950 0.65611 0.67448 0.75715 0.90933 0.92209 0.93710 0.94779 0.95850 0.96220 0.97142 0.97694 0.98361 0.99438 1.00031 1.01558 1.03533 1.04501 1.05205 1.05964 1.06529 1.07766 1.08276 1.08782 1.09766 1.11841 1.17509 1.19649 1.22888 1.24140 1.25346 1.27069 1.27233 1.30220 1.31182 1.33708 1.33970 1.34760 1.35339 1.35954 1.37468 1.38876 1.39121 1.39531 1.40343 1.41120 1.42304 1.44321 1.45225 1.47165 1.47636 1.48880 1.49432 1.50778 1.52386 1.53499 1.55270 1.56662 1.57965 1.58527 1.59764 1.62437 1.64299 1.66306 1.68622 1.70226 1.73726 1.74811 1.76172 1.78531 1.82232 1.84341 1.87215 1.96731 2.00399 2.01200 2.03823 2.04937 2.07275 2.07724 2.13404 2.14810 2.17506 2.20436 2.23878 2.25296 2.26307 2.29517 2.29855 2.33139 2.36249 2.37330 2.40939 2.43211 2.47470 2.50536 2.52562 2.58786 2.60292 2.64299 2.67119 2.70119 2.71544 2.73496 2.75019 2.78752 2.83263 2.87917 3.04927 3.06944 3.08476 3.10450 3.10872 3.11559 3.12116 3.13762 3.14440 3.15596 3.16829 3.20660 3.23187 3.25266 3.27320 3.28870 3.30291 3.31907 3.34071 3.35758 3.49010 3.56675 3.64914 3.66777 3.67136 3.71911 3.75026 3.78310 3.80290 3.80627 3.81589 3.82608 3.84412 3.85263 3.86528 3.87856 3.87986 3.88464 3.89224 3.90178 3.92300 3.93960 3.94456 3.98259 4.09171 4.22820 4.23596 4.36570 4.64415 4.67637 4.93777 4.95908 4.98106 4.99425 5.00244 5.02537 5.09334 5.24016 5.33083 5.37467 5.39153 5.40221 5.46129 5.54110 5.60746 5.62882 5.64134 5.65027 5.70093 5.72173 5.78261 6.32131 6.33606 6.38155 6.41805 6.44285 6.46004 6.54467 6.62088 6.67699 14.54701 49.83982 49.87008 49.88835 49.89814 49.91739 49.93402 49.93533 66.84283 66.84853 66.85146 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 -0.630025 0.420087 0.480468 0.374861 -0.572153 0.272810 -0.826589 0.491767 0.337654 0.316032 -0.586375 0.276517 -0.563576 0.267436 0.286257 -0.688594 0.394686 0.289201 -0.770668 0.315878 0.413086 0.964742 -0.473503 -0.345566 -0.444433 -0.00000 -3.2121 0.5798 -0.2924 3.2770 -73.4618 -51.2853 -73.0264 1.5507 3.4822 -0.4605 -7.5373 14.6392 -7.1019 1.5507 3.4822 -0.4605 -28.6452 9.0795 -10.8284 -21.1600 -0.6246 -12.2597 6.9762 -2.9537 -5.8073 -29.1779 -1380.6733 -876.1784 -588.9152 71.4973 53.2003 -112.3248 -0.6571 15.0331 8.1538 -328.3837 -291.5987 -253.2377 26.2085 4.7043 34.8277 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF28 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.032926 RMSD=2.618e-09 Dipole=1.0230422,0.6675916,-0.4122806 Quadrupole=-1.4653294,4.9255236,-3.4601943,-7.9019921,-3.6870993,1.3389751 PG=C01 [X(B1F3H14O7)] 0 0.3346123074 2.2324870815 1.1565471182 0 0.9398536956 1.4398980193 1.4094948948 0 0.6787131603 2.6347102941 0.2812490604 0 2.0741872925 -0.3158329182 0.9859015835 0 1.0901443487 0.5997569938 -2.1316486883 0 0.2204640361 0.2467654882 -1.8782598722 0 -1.8082825197 0.992840811 0.7710007525 0 -0.5946756942 1.7998638974 0.9970480189 0 1.7330713531 -0.0050434031 -1.7191998615 0 -2.6109910071 1.1797961231 1.2651377429 0 1.5573918787 0.0755377415 1.7195059109 0 0.7739814402 -0.4963003874 1.7898846067 0 0.5205221963 -2.9850324797 -0.4512569754 0 0.0205747664 -3.1302025058 -1.2614688434 0 -0.0897812456 -2.5005402664 0.133649822 0 1.284208152 2.9906097293 -1.0723299134 0 1.2434360738 2.1446949787 -1.6019203444 0 0.9815847803 3.7134611943 -1.6288744507 0 2.5441831893 -1.2397811036 -0.5428321748 0 3.4201774384 -1.6224797015 -0.6528901196 0 1.8913614759 -1.986438581 -0.5643456815 0 -1.7864818931 -0.3910690963 0.2958905386 0 -0.8634808015 -1.1704219423 1.1171730064 0 -3.0378100233 -0.9650999351 0.3551556881 0 -1.2484609059 -0.4267635782 -1.0166003707 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=checkguess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3346,2.2325,1.1565;.9399,1.4399,1.4095;.6787,2.6347,.2812;2.0742,-.3158,.9859;1.0901,.5998,-2.1316;.2205,.2468,-1.8783;-1.8083,.9928,.771;-.5947,1.7999,.997;1.7331,-.005,-1.7192;-2.611,1.1798,1.2651;1.5574,.0755,1.7195;.774,-.4963,1.7899;.5205,-2.985,-.4513;.0206,-3.1302,-1.2615;-.0898,-2.5005,.1336;1.2842,2.9906,-1.0723;1.2434,2.1447,-1.6019;.9816,3.7135,-1.6289;2.5442,-1.2398,-.5428;3.4202,-1.6225,-.6529;1.8914,-1.9864,-.5643;-1.7865,-.3911,.2959;-.8635,-1.1704,1.1172;-3.0378,-.9651,.3552;-1.2485,-.4268,-1.0166; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF2 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 7H2O-BF3/ CONF28 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 51 820.0422048668 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) -0.0265396586 0.000000 1.028833 0.000000 1.022905 1.663944 0.000000 3.090174 2.132776 3.339100 0.000000 3.748182 3.642543 3.183141 3.394962 0.000000 3.628522 3.570773 3.252038 3.457778 0.972190 0.000000 2.505467 2.856534 3.020056 4.102728 4.120773 3.419214 0.000000 1.037390 1.629254 1.682515 3.405749 3.750682 3.368080 1.474864 0.000000 3.902839 3.536351 3.475884 2.744180 0.974296 1.541651 4.442754 4.006757 0.000000 3.129941 3.563284 3.729204 4.926030 5.056976 4.332278 0.960971 2.126472 5.401943 0.000000 2.542547 1.529359 3.064314 0.978991 3.914654 3.841954 3.615089 2.850726 3.444133 4.336041 0.000000 2.835567 1.980170 3.476821 1.539316 4.084082 3.783360 3.150199 2.788222 3.670812 3.813489 0.972463 0.000000 5.462793 4.818532 5.669488 3.406454 3.999863 3.545545 4.768723 5.122156 3.458076 5.486181 3.892865 3.358682 0.000000 5.890998 5.372610 6.003944 4.145923 3.976656 3.438648 4.947235 5.457562 3.592879 5.646678 4.639481 4.100710 0.963050 0.000000 4.860862 4.267901 5.194532 3.190931 4.016920 3.419316 3.945019 4.415184 3.603241 4.602352 3.444459 2.739740 0.974330 1.534604 0.000000 2.538577 2.946649 1.524947 3.974034 2.622212 3.051189 4.117335 3.038158 3.097395 4.890335 4.045568 4.539950 6.056174 6.252750 5.787483 0.000000 2.905652 3.107656 2.026167 3.666220 1.640410 2.173700 4.033672 3.201906 2.207911 4.899761 3.925793 4.324302 5.306669 5.425481 5.134967 0.998849 0.000000 3.220315 3.795065 2.214499 4.926058 3.155903 3.558016 4.576520 3.611360 3.794755 5.263209 4.977720 5.427072 6.816831 6.920568 6.547376 0.961164 1.590698 0.000000 4.452723 3.683223 4.378444 1.847053 2.832396 3.064777 5.065048 4.632829 1.888470 5.974858 2.796783 3.021249 2.673853 3.233996 2.997484 4.445685 3.777339 5.306205 0.000000 5.258854 4.447875 5.148972 2.490914 3.543179 3.903047 6.016989 5.527547 2.568938 6.921457 3.461430 3.773298 3.210172 3.768407 3.702627 5.100871 4.453141 5.947398 0.962256 0.000000 4.815005 4.067087 4.851862 2.286398 3.128385 3.083094 4.934230 4.791077 2.298841 5.800278 3.095038 3.001908 1.699759 2.300874 2.162504 5.039612 4.308437 5.869393 0.992036 1.574034 0.000000 3.481784 3.467775 3.902915 3.922568 3.892257 3.026813 1.463356 2.590794 4.073924 2.021602 3.664136 2.966322 3.550936 3.632310 2.712007 4.768324 4.383171 5.311693 4.492041 5.433770 4.100212 0.000000 3.607876 3.186101 4.190007 3.062262 4.183901 3.486542 2.385831 2.984842 4.018109 2.932441 2.788520 1.894271 2.769160 3.206280 1.826238 5.169205 4.777297 5.898929 3.791121 4.656953 3.329046 1.460762 0.000000 4.715933 4.766283 5.174615 5.191522 5.066851 4.131962 2.349084 3.745124 5.290177 2.368717 4.905126 4.099753 4.170391 4.081037 3.331293 6.030356 5.641812 6.479263 5.660431 6.569163 5.117162 1.377986 2.313122 0.000000 3.781574 3.762856 3.843310 3.881019 2.786782 1.831349 2.350361 3.072472 3.092091 3.105455 3.951126 3.459981 3.161274 2.996497 2.639349 4.253934 3.628298 4.742304 3.907634 4.833033 3.534912 1.418934 2.292210 2.318036 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4902,-1.7291,1.1315;-1.3549,-.8143,1.5824;-2.1793,-1.6212,.3832;-1.1016,1.3034,1.5811;-1.6141,.7001,-1.7203;-.7008,.3669,-1.7233;.8033,-2.047,.1745;-.5634,-1.9474,.7199;-1.5983,1.4619,-1.1131;1.3596,-2.7972,.4008;-.8396,.5244,2.113;.1193,.4499,1.9692;1.4998,2.6594,-.1506;1.7963,2.6379,-1.0666;1.7383,1.7854,.2082;-3.1222,-1.209,-.7421;-2.6397,-.4817,-1.2277;-3.4911,-1.8154,-1.3903;-1.1363,2.6303,.2967;-1.5399,3.4873,.4661;-.1748,2.7889,.1106;1.6066,-.8893,-.2201;1.6163,.0865,.8669;2.9036,-1.2509,-.5132;.9793,-.2346,-1.3115; 0.7353422 0.6088443 0.4704697 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= 1.54D-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 -860.032926002704 -860.032926003 1 8.574105410922e+02 -3.680226731274e+03 1.142767598971e+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 7.6927 161.17 0.0215 0.000 51 52 0.69192 -859.750225158 2 Singlet-A 7.8291 158.36 0.0176 0.000 50 52 0.64073 50 53 -0.25262 50 54 -0.10502 3 Singlet-A 7.9324 156.30 0.0582 0.000 49 52 0.64071 49 53 0.22243 49 54 -0.10416 4 Singlet-A 8.1107 152.87 0.0092 0.000 46 52 -0.22810 48 52 0.63447 5 Singlet-A 8.2080 151.05 0.0853 0.000 46 52 0.59399 46 53 0.18530 46 55 0.11242 47 52 -0.11916 48 52 0.25947 6 Singlet-A 8.2650 150.01 0.0474 0.000 46 52 0.12071 47 52 0.58128 47 53 -0.14047 47 54 0.23399 51 53 0.19698 7 Singlet-A 8.3813 147.93 0.0031 0.000 50 52 0.27879 50 53 0.57097 50 54 0.14837 51 53 -0.19358 8 Singlet-A 8.4395 146.91 0.0111 0.000 47 52 -0.18537 50 53 0.19612 51 53 0.60577 51 54 -0.17312 51 55 0.10135 9 Singlet-A 8.6246 143.76 0.0116 0.000 45 52 0.66565 45 53 -0.17814 10 Singlet-A 8.7336 141.96 0.0192 0.000 44 52 -0.38327 51 53 0.16155 51 54 0.53183 11 Singlet-A 8.7568 141.59 0.0051 0.000 44 52 -0.35613 49 52 -0.20362 49 53 0.44661 49 54 -0.11698 49 55 -0.15321 51 54 -0.24286 12 Singlet-A 8.7656 141.44 0.0009 0.000 44 52 0.43201 49 52 -0.17472 49 53 0.38050 49 55 -0.11052 51 54 0.25930 13 Singlet-A 8.8532 140.04 0.0035 0.000 48 53 0.64241 50 54 0.18736 14 Singlet-A 8.8907 139.45 0.0023 0.000 47 52 0.10709 47 53 0.14467 48 53 -0.23197 50 53 -0.16321 50 54 0.58887 15 Singlet-A 8.9479 138.56 0.0134 0.000 47 52 0.24843 47 53 0.41977 47 54 -0.34327 47 55 0.14006 50 54 -0.23574 51 54 -0.11708 51 55 -0.10794 16 Singlet-A 8.9899 137.91 0.0095 0.000 46 52 0.15513 46 53 -0.27857 49 53 0.17995 49 54 0.24714 49 55 0.30181 51 55 0.38328 17 Singlet-A 9.0192 137.47 0.0054 0.000 46 53 0.14028 49 53 -0.13728 49 54 -0.20834 49 55 -0.23878 51 55 0.55295 18 Singlet-A 9.0475 137.04 0.0025 0.000 46 52 -0.17289 46 53 0.49084 46 55 0.15981 49 53 0.15719 49 54 0.23715 49 55 0.24228 19 Singlet-A 9.1762 135.11 0.0356 0.000 43 52 -0.16554 45 52 0.18300 45 53 0.61255 45 54 0.13113 20 Singlet-A 9.2109 134.61 0.0036 0.000 43 52 0.15255 45 53 0.15216 47 53 0.40382 47 54 0.28407 48 54 0.40203 PT3372S Mon Apr 24 22:26:25 2023 -24.65325 -24.64713 -24.63429 -19.19279 -19.16063 -19.15386 -19.15132 -19.15049 -19.14182 -19.13422 -6.86146 -1.20114 -1.15865 -1.15520 -1.10048 -1.05488 -1.04565 -1.04015 -1.03413 -1.02568 -1.01991 -0.60734 -0.59284 -0.58853 -0.57763 -0.57025 -0.56096 -0.55867 -0.54929 -0.52837 -0.50486 -0.49922 -0.46737 -0.46022 -0.43858 -0.43225 -0.42419 -0.42049 -0.41411 -0.40880 -0.39390 -0.39333 -0.38916 -0.36998 -0.36483 -0.35654 -0.35461 -0.34852 -0.34518 -0.33867 -0.33260 -0.01917 0.00155 0.01519 0.02534 0.04050 0.06176 0.06905 0.08160 0.08658 0.09899 0.11221 0.11458 0.12170 0.13250 0.13590 0.13851 0.14025 0.14441 0.16026 0.16936 0.17281 0.17953 0.18278 0.18747 0.20536 0.20749 0.21876 0.22100 0.22657 0.23041 0.23242 0.23419 0.24262 0.24760 0.25336 0.25614 0.25840 0.26912 0.27846 0.28766 0.28911 0.29435 0.30709 0.30819 0.31542 0.31859 0.32839 0.33964 0.34505 0.36346 0.36541 0.37291 0.39294 0.41374 0.42515 0.43796 0.43899 0.45453 0.46395 0.47626 0.48314 0.49453 0.51023 0.51792 0.52799 0.53135 0.53932 0.54242 0.56273 0.57076 0.58717 0.59377 0.59999 0.60687 0.62782 0.64595 0.64950 0.65611 0.67448 0.75715 0.90933 0.92209 0.93710 0.94779 0.95850 0.96220 0.97142 0.97694 0.98361 0.99438 1.00031 1.01558 1.03533 1.04501 1.05205 1.05964 1.06529 1.07766 1.08276 1.08782 1.09766 1.11841 1.17509 1.19649 1.22888 1.24140 1.25346 1.27069 1.27233 1.30220 1.31182 1.33708 1.33970 1.34760 1.35339 1.35954 1.37468 1.38876 1.39121 1.39531 1.40343 1.41120 1.42304 1.44321 1.45225 1.47165 1.47636 1.48880 1.49432 1.50778 1.52386 1.53499 1.55270 1.56662 1.57965 1.58527 1.59764 1.62437 1.64299 1.66306 1.68622 1.70226 1.73726 1.74811 1.76172 1.78531 1.82232 1.84341 1.87215 1.96731 2.00399 2.01200 2.03823 2.04937 2.07275 2.07724 2.13404 2.14810 2.17506 2.20436 2.23878 2.25296 2.26307 2.29517 2.29855 2.33139 2.36249 2.37330 2.40939 2.43211 2.47470 2.50536 2.52562 2.58786 2.60292 2.64299 2.67119 2.70119 2.71544 2.73496 2.75019 2.78752 2.83263 2.87917 3.04927 3.06944 3.08476 3.10450 3.10872 3.11559 3.12116 3.13762 3.14440 3.15596 3.16829 3.20660 3.23187 3.25266 3.27320 3.28870 3.30291 3.31907 3.34071 3.35758 3.49010 3.56675 3.64914 3.66777 3.67136 3.71911 3.75026 3.78310 3.80290 3.80627 3.81589 3.82608 3.84412 3.85263 3.86528 3.87856 3.87986 3.88464 3.89224 3.90178 3.92300 3.93960 3.94456 3.98259 4.09171 4.22820 4.23596 4.36570 4.64415 4.67637 4.93777 4.95908 4.98106 4.99425 5.00244 5.02537 5.09334 5.24016 5.33083 5.37467 5.39153 5.40221 5.46129 5.54110 5.60746 5.62882 5.64134 5.65027 5.70093 5.72173 5.78261 6.32131 6.33606 6.38155 6.41805 6.44285 6.46004 6.54467 6.62088 6.67699 14.54701 49.83982 49.87008 49.88835 49.89814 49.91739 49.93402 49.93533 66.84283 66.84853 66.85146 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 -0.630025 0.420087 0.480468 0.374861 -0.572153 0.272810 -0.826589 0.491767 0.337654 0.316032 -0.586375 0.276517 -0.563576 0.267436 0.286257 -0.688594 0.394686 0.289201 -0.770668 0.315878 0.413086 0.964742 -0.473503 -0.345566 -0.444433 -0.00000 -3.2121 0.5798 -0.2924 3.2770 -73.4618 -51.2853 -73.0264 1.5507 3.4822 -0.4605 -7.5373 14.6392 -7.1019 1.5507 3.4822 -0.4605 -28.6452 9.0795 -10.8284 -21.1600 -0.6246 -12.2597 6.9762 -2.9537 -5.8073 -29.1779 -1380.6733 -876.1784 -588.9152 71.4973 53.2003 -112.3248 -0.6571 15.0331 8.1538 -328.3837 -291.5987 -253.2377 26.2085 4.7043 34.8277 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-BF3/ CONF28 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.032926 RMSD=2.618e-09 PG=C01[X(B1F3H14O7)] 0 0.3346123074 2.2324870815 1.1565471182 0 0.9398536956 1.4398980193 1.4094948948 0 0.6787131603 2.6347102941 0.2812490604 0 2.0741872925 -0.3158329182 0.9859015835 0 1.0901443487 0.5997569938 -2.1316486883 0 0.2204640361 0.2467654882 -1.8782598722 0 -1.8082825197 0.992840811 0.7710007525 0 -0.5946756942 1.7998638974 0.9970480189 0 1.7330713531 -0.0050434031 -1.7191998615 0 -2.6109910071 1.1797961231 1.2651377429 0 1.5573918787 0.0755377415 1.7195059109 0 0.7739814402 -0.4963003874 1.7898846067 0 0.5205221963 -2.9850324797 -0.4512569754 0 0.0205747664 -3.1302025058 -1.2614688434 0 -0.0897812456 -2.5005402664 0.133649822 0 1.284208152 2.9906097293 -1.0723299134 0 1.2434360738 2.1446949787 -1.6019203444 0 0.9815847803 3.7134611943 -1.6288744507 0 2.5441831893 -1.2397811036 -0.5428321748 0 3.4201774384 -1.6224797015 -0.6528901196 0 1.8913614759 -1.986438581 -0.5643456815 0 -1.7864818931 -0.3910690963 0.2958905386 0 -0.8634808015 -1.1704219423 1.1171730064 0 -3.0378100233 -0.9650999351 0.3551556881 0 -1.2484609059 -0.4267635782 -1.0166003707 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3346,2.2325,1.1565;.9399,1.4399,1.4095;.6787,2.6347,.2812;2.0742,-.3158,.9859;1.0901,.5998,-2.1316;.2205,.2468,-1.8783;-1.8083,.9928,.771;-.5947,1.7999,.997;1.7331,-.005,-1.7192;-2.611,1.1798,1.2651;1.5574,.0755,1.7195;.774,-.4963,1.7899;.5205,-2.985,-.4513;.0206,-3.1302,-1.2615;-.0898,-2.5005,.1336;1.2842,2.9906,-1.0723;1.2434,2.1447,-1.6019;.9816,3.7135,-1.6289;2.5442,-1.2398,-.5428;3.4202,-1.6225,-.6529;1.8914,-1.9864,-.5643;-1.7865,-.3911,.2959;-.8635,-1.1704,1.1172;-3.0378,-.9651,.3552;-1.2485,-.4268,-1.0166; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF2 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 7H2O-BF3/ CONF28 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 51 820.0422048668 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) -0.0265396586 0.000000 1.028833 0.000000 1.022905 1.663944 0.000000 3.090174 2.132776 3.339100 0.000000 3.748182 3.642543 3.183141 3.394962 0.000000 3.628522 3.570773 3.252038 3.457778 0.972190 0.000000 2.505467 2.856534 3.020056 4.102728 4.120773 3.419214 0.000000 1.037390 1.629254 1.682515 3.405749 3.750682 3.368080 1.474864 0.000000 3.902839 3.536351 3.475884 2.744180 0.974296 1.541651 4.442754 4.006757 0.000000 3.129941 3.563284 3.729204 4.926030 5.056976 4.332278 0.960971 2.126472 5.401943 0.000000 2.542547 1.529359 3.064314 0.978991 3.914654 3.841954 3.615089 2.850726 3.444133 4.336041 0.000000 2.835567 1.980170 3.476821 1.539316 4.084082 3.783360 3.150199 2.788222 3.670812 3.813489 0.972463 0.000000 5.462793 4.818532 5.669488 3.406454 3.999863 3.545545 4.768723 5.122156 3.458076 5.486181 3.892865 3.358682 0.000000 5.890998 5.372610 6.003944 4.145923 3.976656 3.438648 4.947235 5.457562 3.592879 5.646678 4.639481 4.100710 0.963050 0.000000 4.860862 4.267901 5.194532 3.190931 4.016920 3.419316 3.945019 4.415184 3.603241 4.602352 3.444459 2.739740 0.974330 1.534604 0.000000 2.538577 2.946649 1.524947 3.974034 2.622212 3.051189 4.117335 3.038158 3.097395 4.890335 4.045568 4.539950 6.056174 6.252750 5.787483 0.000000 2.905652 3.107656 2.026167 3.666220 1.640410 2.173700 4.033672 3.201906 2.207911 4.899761 3.925793 4.324302 5.306669 5.425481 5.134967 0.998849 0.000000 3.220315 3.795065 2.214499 4.926058 3.155903 3.558016 4.576520 3.611360 3.794755 5.263209 4.977720 5.427072 6.816831 6.920568 6.547376 0.961164 1.590698 0.000000 4.452723 3.683223 4.378444 1.847053 2.832396 3.064777 5.065048 4.632829 1.888470 5.974858 2.796783 3.021249 2.673853 3.233996 2.997484 4.445685 3.777339 5.306205 0.000000 5.258854 4.447875 5.148972 2.490914 3.543179 3.903047 6.016989 5.527547 2.568938 6.921457 3.461430 3.773298 3.210172 3.768407 3.702627 5.100871 4.453141 5.947398 0.962256 0.000000 4.815005 4.067087 4.851862 2.286398 3.128385 3.083094 4.934230 4.791077 2.298841 5.800278 3.095038 3.001908 1.699759 2.300874 2.162504 5.039612 4.308437 5.869393 0.992036 1.574034 0.000000 3.481784 3.467775 3.902915 3.922568 3.892257 3.026813 1.463356 2.590794 4.073924 2.021602 3.664136 2.966322 3.550936 3.632310 2.712007 4.768324 4.383171 5.311693 4.492041 5.433770 4.100212 0.000000 3.607876 3.186101 4.190007 3.062262 4.183901 3.486542 2.385831 2.984842 4.018109 2.932441 2.788520 1.894271 2.769160 3.206280 1.826238 5.169205 4.777297 5.898929 3.791121 4.656953 3.329046 1.460762 0.000000 4.715933 4.766283 5.174615 5.191522 5.066851 4.131962 2.349084 3.745124 5.290177 2.368717 4.905126 4.099753 4.170391 4.081037 3.331293 6.030356 5.641812 6.479263 5.660431 6.569163 5.117162 1.377986 2.313122 0.000000 3.781574 3.762856 3.843310 3.881019 2.786782 1.831349 2.350361 3.072472 3.092091 3.105455 3.951126 3.459981 3.161274 2.996497 2.639349 4.253934 3.628298 4.742304 3.907634 4.833033 3.534912 1.418934 2.292210 2.318036 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4902,-1.7291,1.1315;-1.3549,-.8143,1.5824;-2.1793,-1.6212,.3832;-1.1016,1.3034,1.5811;-1.6141,.7001,-1.7203;-.7008,.3669,-1.7233;.8033,-2.047,.1745;-.5634,-1.9474,.7199;-1.5983,1.4619,-1.1131;1.3596,-2.7972,.4008;-.8396,.5244,2.113;.1193,.4499,1.9692;1.4998,2.6594,-.1506;1.7963,2.6379,-1.0666;1.7383,1.7854,.2082;-3.1222,-1.209,-.7421;-2.6397,-.4817,-1.2277;-3.4911,-1.8154,-1.3903;-1.1363,2.6303,.2967;-1.5399,3.4873,.4661;-.1748,2.7889,.1106;1.6066,-.8893,-.2201;1.6163,.0865,.8669;2.9036,-1.2509,-.5132;.9793,-.2346,-1.3115; 0.7353422 0.6088443 0.4704697 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= 3.86D-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= 615 614 614 615 615 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.038531373380 -860.076595639566 -0.038064266186 -860.076792304584 -0.000196665018 -860.077074164839 -0.000281860254 -860.077089253645 -0.000015088807 -860.077090491484 -0.000001237839 -860.077090576825 -0.000000085341 -860.077090589916 -0.000000013091 -860.077090590035 -0.000000000119 -860.077090590081 -0.000000000045 -860.077090590 10 8.572755525434e+02 -3.680459934231e+03 1.143091625889e+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. PT1466.800S Mon Apr 24 22:29:29 2023 -24.64976 -24.64352 -24.63137 -19.19101 -19.15844 -19.15283 -19.15015 -19.14857 -19.13835 -19.13261 -6.84966 -1.19586 -1.15421 -1.15056 -1.09767 -1.05187 -1.04330 -1.03733 -1.03104 -1.02143 -1.01711 -0.60447 -0.58988 -0.58365 -0.57439 -0.56774 -0.55813 -0.55540 -0.54612 -0.52416 -0.50061 -0.49488 -0.46532 -0.45858 -0.43676 -0.43022 -0.42192 -0.41919 -0.41205 -0.40728 -0.39223 -0.39116 -0.38704 -0.36792 -0.36247 -0.35504 -0.35411 -0.34784 -0.34394 -0.33665 -0.33161 -0.01880 0.00172 0.01498 0.02515 0.04006 0.06065 0.06803 0.08025 0.08542 0.09780 0.11101 0.11377 0.12046 0.13205 0.13420 0.13661 0.13825 0.14365 0.15828 0.16441 0.16958 0.17471 0.17913 0.18422 0.20210 0.20404 0.21326 0.21757 0.22088 0.22235 0.22640 0.23005 0.23498 0.24377 0.24825 0.24964 0.25376 0.26077 0.27330 0.27881 0.28420 0.28791 0.29389 0.29924 0.30192 0.31260 0.31986 0.33081 0.33835 0.34527 0.35270 0.36252 0.38375 0.39040 0.40620 0.41485 0.42179 0.42604 0.42929 0.44021 0.45662 0.46214 0.46815 0.47689 0.48110 0.49012 0.49678 0.51246 0.51867 0.52190 0.53035 0.53575 0.55011 0.55866 0.56383 0.57557 0.57973 0.58450 0.59148 0.61365 0.62556 0.63675 0.63962 0.64718 0.65680 0.67520 0.68030 0.69436 0.70576 0.72100 0.73170 0.74188 0.75355 0.77210 0.77888 0.79421 0.80476 0.81631 0.82301 0.83745 0.84445 0.84907 0.86654 0.87224 0.89122 0.89957 0.90502 0.91695 0.92114 0.93375 0.93927 0.94369 0.95849 0.96140 0.97508 0.97874 0.98850 0.99018 0.99942 1.01034 1.02043 1.02795 1.03301 1.04962 1.05286 1.06867 1.07047 1.08282 1.09145 1.09582 1.10825 1.11431 1.12223 1.13476 1.13823 1.14154 1.15154 1.15902 1.16674 1.18011 1.18763 1.20859 1.21454 1.22659 1.23704 1.24771 1.25823 1.26517 1.27344 1.28335 1.29101 1.30277 1.32256 1.32324 1.32943 1.34527 1.34890 1.35875 1.36023 1.36876 1.38151 1.38635 1.39604 1.40824 1.42404 1.42626 1.43976 1.44794 1.46896 1.47318 1.48991 1.50707 1.51427 1.51893 1.52542 1.54054 1.55225 1.55974 1.56775 1.57016 1.58854 1.60520 1.61532 1.63030 1.63642 1.65177 1.66141 1.67777 1.68405 1.69321 1.70614 1.73331 1.75038 1.76375 1.77776 1.80446 1.81890 1.84001 1.84727 1.85595 1.87729 1.90798 1.92338 1.95987 1.98536 2.00701 2.02080 2.03804 2.10620 2.12202 2.14232 2.16054 2.18788 2.20020 2.22615 2.23144 2.25821 2.26453 2.32331 2.35250 2.36679 2.42328 2.51840 2.55785 2.60174 2.63815 2.67120 2.68611 2.72013 2.72746 2.73705 2.76114 2.78143 2.78203 2.81616 2.82782 2.85671 2.87406 2.92032 2.93483 2.98434 3.00088 3.02581 3.05966 3.12409 3.14307 3.15227 3.17681 3.18745 3.19773 3.23396 3.24576 3.26329 3.29368 3.30032 3.31121 3.31981 3.33143 3.34491 3.37850 3.38882 3.40483 3.41096 3.41698 3.43011 3.43515 3.44763 3.45364 3.46629 3.47617 3.49193 3.49354 3.50337 3.54014 3.55047 3.56026 3.57818 3.60426 3.63163 3.68684 3.76774 3.79158 3.80537 3.88166 3.90690 3.92381 3.94749 3.99019 3.99734 4.02477 4.03712 4.07070 4.08163 4.09074 4.12173 4.13425 4.15619 4.16630 4.17121 4.20450 4.22164 4.24986 4.28745 4.30300 4.32149 4.33352 4.35096 4.36877 4.39119 4.60104 4.60934 4.62249 4.64642 4.65967 4.68210 4.68658 4.69768 4.70398 4.71674 4.72091 4.73794 4.75130 4.76217 4.77456 4.82042 4.82508 4.85513 4.85656 4.86636 4.87695 4.88228 4.90252 4.91729 4.94066 4.95852 4.97869 4.99526 5.02452 5.04772 5.08176 5.08565 5.08859 5.10737 5.11176 5.13660 5.13986 5.14374 5.16361 5.17858 5.18387 5.18690 5.21719 5.23337 5.23671 5.24377 5.25024 5.27607 5.29092 5.30549 5.31833 5.33121 5.35733 5.37294 5.37817 5.38672 5.40445 5.41052 5.41903 5.42879 5.43966 5.45048 5.45451 5.47255 5.50377 5.51618 5.52027 5.53960 5.56565 5.57667 5.58232 5.58435 5.59116 5.59459 5.61729 5.63970 5.67480 5.70554 5.73122 5.74018 5.75527 5.76042 5.78757 5.80336 5.82818 5.84193 5.87633 5.89577 5.92388 6.10928 6.42943 6.49110 6.51203 6.53409 6.55517 6.62755 6.65151 6.65785 6.66180 6.67283 6.69350 6.70738 6.71958 6.73104 6.74116 6.75097 6.80259 6.87358 6.87591 6.90657 6.92572 6.93766 6.95954 6.97283 6.98279 7.00489 7.01822 7.02521 7.05007 7.06669 7.08963 7.09982 7.12288 7.13368 7.18442 7.22567 7.33108 7.38280 7.41160 7.45005 7.46619 7.67759 8.02076 8.07685 14.34084 14.34607 14.36531 14.37222 14.38108 14.38183 14.39184 14.39744 14.40073 14.41520 14.41819 14.42363 14.43124 14.43418 14.44314 14.45318 14.45995 14.46810 14.48619 14.49197 14.57340 14.64069 14.65130 14.65585 14.66232 14.66601 14.68623 14.82503 14.85227 14.97153 15.00895 15.02165 15.05624 15.06704 15.07711 16.01230 19.35412 19.35640 19.36917 19.38313 19.39328 19.39730 19.41073 19.44795 19.45956 19.48164 19.53729 19.56985 19.58919 19.65190 19.68926 49.97707 50.00589 50.00623 50.03482 50.04724 50.05857 50.16489 66.98714 67.06580 67.10244 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 -0.776587 0.504164 0.531568 0.365746 -0.667001 0.329911 -0.900245 0.622021 0.337544 0.241772 -0.635930 0.287548 -0.584392 0.240957 0.311620 -0.722732 0.476397 0.235006 -0.724467 0.270750 0.458932 1.271785 -0.489977 -0.473109 -0.511280 -0.00000 -3.3337 0.6020 -0.1649 3.3916 -72.4783 -51.2143 -72.0685 1.7693 3.2323 -0.5174 -7.2246 14.0394 -6.8148 1.7693 3.2323 -0.5174 -30.2085 9.6293 -10.0000 -20.7940 -0.4315 -11.4212 6.2024 -2.9692 -5.2258 -28.0141 -1368.8026 -874.1493 -580.8023 71.9199 51.2993 -106.6628 -0.4562 13.3364 7.3510 -326.6405 -289.1480 -252.6602 25.1441 4.1418 34.0359 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 24-Apr-2023 0 Single Point 7H2O-BF3/ CONF28 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0770906 RMSD=2.632e-09 Dipole=1.0780221,0.6907083,-0.3759196 Quadrupole=-1.5797315,4.9255737,-3.3458422,-7.5217695,-3.4567333,1.3740768 PG=C01 [X(B1F3H14O7)] 0 0.3346123074 2.2324870815 1.1565471182 0 0.9398536956 1.4398980193 1.4094948948 0 0.6787131603 2.6347102941 0.2812490604 0 2.0741872925 -0.3158329182 0.9859015835 0 1.0901443487 0.5997569938 -2.1316486883 0 0.2204640361 0.2467654882 -1.8782598722 0 -1.8082825197 0.992840811 0.7710007525 0 -0.5946756942 1.7998638974 0.9970480189 0 1.7330713531 -0.0050434031 -1.7191998615 0 -2.6109910071 1.1797961231 1.2651377429 0 1.5573918787 0.0755377415 1.7195059109 0 0.7739814402 -0.4963003874 1.7898846067 0 0.5205221963 -2.9850324797 -0.4512569754 0 0.0205747664 -3.1302025058 -1.2614688434 0 -0.0897812456 -2.5005402664 0.133649822 0 1.284208152 2.9906097293 -1.0723299134 0 1.2434360738 2.1446949787 -1.6019203444 0 0.9815847803 3.7134611943 -1.6288744507 0 2.5441831893 -1.2397811036 -0.5428321748 0 3.4201774384 -1.6224797015 -0.6528901196 0 1.8913614759 -1.986438581 -0.5643456815 0 -1.7864818931 -0.3910690963 0.2958905386 0 -0.8634808015 -1.1704219423 1.1171730064 0 -3.0378100233 -0.9650999351 0.3551556881 0 -1.2484609059 -0.4267635782 -1.0166003707