Gaussian 16 GINC-VELLON LAMSABHI Optimization 7H2O-BF3/ CONF174 water EM64L-G16RevC.01 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 25 25 51 51 326 (5D, 7F) 6-311+G(d,p) 69 69 C1[X(BF3H14O7)] C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) 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:-.1806,2.399,-.5017;-.1575,2.6538,.482;.8209,2.3287,-.8377;-1.0032,2.8152,2.3451;2.6743,-.3136,-.7074;2.3117,-.4036,.1802;-1.1759,.0242,-.53;-.5924,1.4703,-.5441;2.0102,-.7661,-1.2827;-2.0419,.0401,-.9542;-.1145,2.9765,2.0063;.4207,2.2788,2.4033;.2026,-3.814,-.8652;-.3627,-3.338,-.2429;-.4176,-4.2816,-1.4332;2.1625,2.2034,-1.2792;2.718,2.7538,-.7151;2.4152,1.2601,-1.0669;.7283,-1.422,-2.2105;.0211,-.8977,-1.8018;.6064,-2.3084,-1.816;-1.2086,-.6287,.7809;-2.1693,-.0501,1.617;-1.5162,-2.0042,.6538;.0604,-.4988,1.3535; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071899/Gau-23702.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071899/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF17 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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/ CONF174 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 3 4 5 5 5 7 7 7 9 11 13 13 13 14 16 16 19 19 22 22 22 2 3 8 11 16 11 6 9 18 8 10 22 19 12 14 15 21 24 17 18 20 21 23 24 25 1.0164 1.0588 1.0167 1.5587 1.4179 0.9648 0.963 0.9883 1.6348 1.5595 0.9645 1.4649 1.7129 0.9648 0.9661 0.9622 1.8259 1.9783 0.9642 0.9994 0.9706 0.9778 1.3988 1.4151 1.3983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 6 9 8 8 10 2 2 4 14 14 15 13 3 3 17 9 9 20 7 7 7 23 23 24 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 14 16 16 16 19 19 19 22 22 22 22 22 22 24 3 8 8 9 18 18 10 22 22 4 12 12 15 21 21 24 17 18 18 20 21 21 23 24 25 24 25 25 22 107.5975 106.183 108.0128 103.9334 103.4704 101.9041 108.4602 115.4552 112.3893 106.4621 105.5458 104.2157 104.0381 93.356 103.6402 164.8664 108.2131 104.8607 105.591 96.3345 102.8183 103.2354 111.4629 110.9561 107.7421 107.8502 109.8846 108.9219 124.7057 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 1 1 1 5 5 13 1 1 1 5 5 13 2 3 8 9 18 21 2 3 8 9 18 21 11 16 7 19 16 19 11 16 7 19 16 19 6 13 4 1 4 6 6 13 4 1 4 6 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 177.8639 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.7507 177.8005 173.6217 176.241 175.8009 181.5061 180.3768 182.912 181.5439 184.2343 189.4514 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 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 6 6 18 18 8 8 8 10 10 10 15 21 14 14 15 15 13 7 23 25 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 7 7 13 13 13 13 13 13 14 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 19 19 19 19 22 22 22 22 22 22 14 14 19 19 19 19 24 24 24 24 10 22 10 22 4 12 4 12 17 18 17 18 3 17 3 17 20 21 20 21 23 24 25 23 24 25 24 24 9 20 9 20 22 14 14 14 113.0955 -14.0689 -132.7506 100.085 -165.8016 -55.8654 -51.0585 58.8776 -25.2317 86.9418 -139.1367 -26.9633 -44.8188 68.8407 62.1308 175.7903 50.1376 -54.5288 -55.7898 -160.4562 70.6451 -169.138 -49.9863 -54.481 65.7359 -175.1124 -86.676 18.2851 84.1737 -13.8679 -171.3305 90.6279 -49.2885 65.2157 -172.4428 -53.2248 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 508 337 795.8769670956 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= 1.90D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 84 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00015 0.00111 0.00177 0.00252 0.00387 0.00609 0.00629 0.01011 0.01143 0.01348 0.01573 0.01704 0.01896 0.02180 0.02592 0.02716 0.03144 0.03237 0.03457 0.03705 0.03758 0.03891 0.04337 0.05086 0.05184 0.05674 0.06269 0.06445 0.06745 0.07345 0.07713 0.08005 0.08403 0.08635 0.09167 0.09713 0.09942 0.10010 0.10480 0.11860 0.12204 0.12664 0.12856 0.14465 0.14753 0.16235 0.17452 0.19686 0.22668 0.26061 0.32368 0.36112 0.37655 0.42228 0.44239 0.46194 0.46930 0.48341 0.49021 0.50393 0.52080 0.54313 0.54615 0.54745 0.54883 0.55387 0.55961 0.57175 0.61345 -4.80751916e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 1.91943 1.95544 1.92402 3.00099 2.85086 1.82665 1.83173 1.86120 3.26451 2.97558 1.82551 2.75111 3.39623 1.83678 1.83738 1.82431 3.49641 3.51394 1.82577 1.87483 1.84577 1.85001 2.66321 2.69317 2.70128 1.86038 1.82993 1.87336 1.79501 1.81518 1.71065 1.92569 1.97302 1.95282 1.94554 1.71452 1.83576 1.83163 1.60484 1.95544 2.94766 1.92727 1.75151 1.85175 1.60347 1.75992 1.80374 1.95926 1.94833 1.87729 1.88871 1.89878 1.88982 2.20279 2.97011 3.05929 3.04240 2.93598 3.04593 2.96914 3.21410 3.18362 3.22222 3.24366 3.32744 3.31697 2.15338 -0.04534 -2.18652 1.89794 2.81710 -1.57022 -1.52881 0.36705 -0.80251 1.13321 -2.73019 -0.79447 -0.40436 1.58592 1.41526 -2.87765 0.61389 -1.18488 -1.21339 -3.01216 1.22813 -2.93080 -0.86004 -0.95880 1.16546 -3.04697 -2.05921 -0.07944 1.47336 -0.14237 -2.97238 1.69507 -0.43772 1.07379 -3.04486 -0.98948 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00002 -0.00004 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -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 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00005 -0.00003 0.00006 -0.00023 0.00018 0.00002 -0.00001 0.00004 0.00005 -0.00041 0.00001 0.00003 -0.00041 -0.00001 0.00002 0.00000 -0.00027 -0.00016 0.00001 0.00003 0.00001 0.00002 -0.00003 -0.00009 0.00008 -0.00001 0.00006 0.00007 -0.00000 -0.00016 0.00030 -0.00000 -0.00004 -0.00005 0.00005 -0.00011 0.00000 -0.00005 -0.00011 -0.00007 0.00013 -0.00031 -0.00024 -0.00008 -0.00003 0.00009 -0.00007 0.00006 -0.00004 -0.00004 0.00004 -0.00001 -0.00001 -0.00008 0.00007 0.00016 0.00002 0.00021 -0.00010 0.00015 0.00005 0.00034 -0.00011 0.00005 -0.00001 -0.00013 0.00006 0.00017 0.00012 0.00023 -0.00014 -0.00019 -0.00003 -0.00008 0.00073 0.00038 0.00067 0.00031 -0.00040 -0.00093 -0.00036 -0.00089 -0.00001 0.00006 0.00009 0.00016 -0.00011 -0.00005 -0.00011 -0.00004 0.00002 -0.00004 0.00000 -0.00012 -0.00007 -0.00006 -0.00015 -0.00015 -0.00008 0.00018 0.00025 0.00025 0.00000 -0.00003 -0.00001 -0.00008 0.00006 -0.00000 -0.00000 -0.00001 0.00008 -0.00004 -0.00000 0.00004 0.00006 -0.00000 0.00001 0.00000 0.00009 -0.00021 -0.00000 -0.00002 0.00001 0.00000 -0.00004 -0.00004 -0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00012 -0.00012 -0.00007 -0.00002 -0.00002 -0.00006 0.00003 0.00004 -0.00002 -0.00015 0.00012 0.00006 -0.00010 0.00012 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00002 -0.00002 0.00003 -0.00001 0.00002 0.00015 0.00006 -0.00001 -0.00001 0.00019 -0.00006 -0.00001 -0.00007 -0.00006 0.00004 -0.00014 -0.00000 -0.00005 -0.00018 -0.00008 -0.00018 -0.00008 0.00012 0.00018 0.00011 0.00018 -0.00007 -0.00001 -0.00009 -0.00002 -0.00018 -0.00024 -0.00021 -0.00027 0.00017 0.00014 0.00004 0.00001 0.00008 0.00010 0.00011 0.00022 0.00024 0.00025 -0.00009 -0.00002 -0.00003 -0.00001 -0.00010 -0.00009 0.00008 -0.00010 -0.00011 -0.00008 0.00005 -0.00006 0.00005 -0.00031 0.00024 0.00001 -0.00002 0.00003 0.00012 -0.00045 0.00001 0.00007 -0.00035 -0.00001 0.00002 0.00000 -0.00018 -0.00037 0.00001 0.00001 0.00002 0.00003 -0.00007 -0.00013 0.00008 -0.00000 0.00007 0.00005 -0.00002 -0.00003 0.00018 -0.00008 -0.00006 -0.00007 -0.00001 -0.00008 0.00005 -0.00006 -0.00026 0.00004 0.00019 -0.00041 -0.00012 -0.00006 -0.00005 0.00009 -0.00006 0.00005 -0.00006 -0.00006 0.00007 -0.00001 0.00002 0.00007 0.00013 0.00016 0.00001 0.00040 -0.00016 0.00014 -0.00002 0.00027 -0.00007 -0.00008 -0.00002 -0.00018 -0.00012 0.00009 -0.00006 0.00015 -0.00003 -0.00001 0.00008 0.00010 0.00066 0.00037 0.00058 0.00029 -0.00058 -0.00117 -0.00056 -0.00116 0.00016 0.00020 0.00013 0.00017 -0.00003 0.00005 -0.00000 0.00018 0.00026 0.00020 -0.00009 -0.00013 -0.00010 -0.00007 -0.00026 -0.00023 -0.00001 0.00007 0.00014 0.00017 1.91948 1.95538 1.92407 3.00068 2.85111 1.82667 1.83172 1.86123 3.26463 2.97513 1.82552 2.75119 3.39588 1.83677 1.83740 1.82432 3.49624 3.51357 1.82578 1.87484 1.84579 1.85004 2.66314 2.69304 2.70136 1.86038 1.83000 1.87341 1.79499 1.81515 1.71083 1.92562 1.97296 1.95275 1.94553 1.71443 1.83580 1.83157 1.60458 1.95548 2.94785 1.92686 1.75140 1.85169 1.60342 1.76001 1.80368 1.95931 1.94827 1.87723 1.88878 1.89877 1.88983 2.20286 2.97024 3.05944 3.04241 2.93638 3.04577 2.96929 3.21408 3.18389 3.22215 3.24358 3.32742 3.31679 2.15326 -0.04525 -2.18659 1.89809 2.81708 -1.57024 -1.52872 0.36715 -0.80185 1.13358 -2.72961 -0.79418 -0.40494 1.58474 1.41470 -2.87881 0.61405 -1.18467 -1.21326 -3.01199 1.22810 -2.93075 -0.86005 -0.95862 1.16572 -3.04677 -2.05930 -0.07957 1.47326 -0.14245 -2.97264 1.69484 -0.43773 1.07386 -3.04472 -0.98931 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000006 0.001780 0.000286 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.305621e-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 1 1 1 2 3 4 5 5 5 7 7 7 9 11 13 13 13 14 16 16 19 19 22 22 22 2 3 8 11 16 11 6 9 18 8 10 22 19 12 14 15 21 24 17 18 20 21 23 24 25 1.0157 1.0348 1.0181 1.5881 1.5086 0.9666 0.9693 0.9849 1.7275 1.5746 0.966 1.4558 1.7972 0.972 0.9723 0.9654 1.8502 1.8595 0.9662 0.9921 0.9767 0.979 1.4093 1.4252 1.4295 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 6 6 9 8 8 10 2 2 4 14 14 15 13 3 3 17 9 9 20 7 7 7 23 23 24 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 14 16 16 16 19 19 19 22 22 22 22 22 22 24 3 8 8 9 18 18 10 22 22 4 12 12 15 21 21 24 17 18 18 20 21 21 23 24 25 24 25 25 22 106.592 104.8474 107.3357 102.8463 104.0021 98.0128 110.3341 113.0458 111.8885 111.4714 98.2347 105.1811 104.9447 91.9504 112.0382 168.8882 110.4242 100.3543 106.0977 91.872 100.8359 103.3466 112.2575 111.6312 107.5608 108.215 108.7922 108.2786 126.2106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 1 1 1 5 5 13 1 1 1 5 5 2 3 8 9 18 21 2 3 8 9 18 11 16 7 19 16 19 11 16 7 19 16 6 13 4 1 4 6 6 13 4 1 4 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 170.1749 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 175.2843 174.3164 168.2193 174.5187 170.1195 184.1543 182.4078 184.6199 185.848 190.648 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 6 6 18 18 8 8 8 10 10 10 15 21 14 14 15 15 13 7 23 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 7 7 13 13 13 13 13 13 14 22 22 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 19 19 19 19 22 22 22 22 22 22 14 14 19 19 19 19 24 24 24 10 22 10 22 4 12 4 12 17 18 17 18 3 17 3 17 20 21 20 21 23 24 25 23 24 25 24 24 9 20 9 20 22 14 14 123.3796 -2.598 -125.2786 108.7437 161.4082 -89.9672 -87.5941 21.0304 -45.9803 64.9283 -156.4285 -45.5199 -23.1681 90.8664 81.0885 -164.877 35.1734 -67.8884 -69.5224 -172.5842 70.3668 -167.9222 -49.2767 -54.9352 66.7758 -174.5787 -117.9842 -4.5513 84.4173 -8.1573 -170.3047 97.1206 -25.0797 61.5238 -174.4579 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0250424636 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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:-.1806,2.399,-.5016;-.1575,2.6539,.482;.8209,2.3287,-.8377;-1.0032,2.8152,2.3451;2.6743,-.3136,-.7074;2.3117,-.4036,.1802;-1.1759,.0242,-.53;-.5924,1.4703,-.5441;2.0102,-.7661,-1.2827;-2.0419,.0401,-.9542;-.1145,2.9765,2.0063;.4207,2.2788,2.4033;.2026,-3.814,-.8652;-.3627,-3.338,-.2429;-.4176,-4.2816,-1.4332;2.1625,2.2034,-1.2792;2.718,2.7538,-.7151;2.4152,1.2601,-1.0669;.7283,-1.422,-2.2105;.0211,-.8977,-1.8018;.6064,-2.3084,-1.816;-1.2086,-.6287,.7809;-2.1693,-.0501,1.617;-1.5161,-2.0042,.6538;.0604,-.4988,1.3535; 0.000000 1.016386 0.000000 1.058759 1.674721 0.000000 2.992316 2.052436 3.700624 0.000000 3.943438 4.270764 3.230092 5.712382 0.000000 3.811948 3.941579 3.274740 5.102562 0.963047 0.000000 2.575077 2.996062 3.064752 4.010700 3.868980 3.584766 0.000000 1.016734 1.625674 1.679428 3.213286 3.725612 3.531315 1.559494 0.000000 3.927792 4.416949 3.345190 5.921806 0.988330 1.537087 3.367786 3.510086 0.000000 3.038671 3.527804 3.667014 4.434591 4.735811 4.520789 0.964476 2.077201 4.144504 0.000000 2.574433 1.558675 3.063169 0.964759 5.095702 4.543785 4.034313 3.000299 5.416577 4.593729 0.000000 2.968942 2.041162 3.265987 1.522738 4.634172 3.963971 4.029445 3.219835 5.038330 4.727479 0.964789 0.000000 6.235373 6.616457 6.173788 7.463632 4.288000 4.143947 4.091922 5.353419 3.568081 4.460851 7.379492 6.917548 0.000000 5.745672 6.039016 5.819449 6.705940 4.311143 3.992796 3.470968 4.823213 3.650508 3.838845 6.707728 6.258149 0.966085 0.000000 6.749335 7.199697 6.751588 8.061173 5.082406 5.009077 4.464319 5.822828 4.274893 4.641591 8.037529 7.645894 0.962200 1.519905 0.000000 2.476482 2.947387 1.417880 4.850955 2.631407 2.991443 4.056491 2.944009 2.973480 4.739450 4.071449 4.074333 6.342094 6.177207 6.981087 0.000000 2.928084 3.116374 1.948021 4.818351 3.067699 3.306898 4.758945 3.554651 3.634990 5.484362 3.934283 3.902244 7.034614 6.842780 7.735877 0.964246 0.000000 2.890474 3.310666 1.932917 5.074040 1.634846 2.081751 3.835538 3.059922 2.077523 4.622389 4.334731 4.130121 5.539169 5.434861 6.234439 0.999450 1.564194 0.000000 4.283241 4.964550 3.995102 6.457978 2.697134 3.043009 2.922556 3.589789 1.712912 3.374865 6.151307 5.922622 2.794253 2.955094 3.177140 4.008493 4.861333 3.368515 0.000000 3.549532 4.226241 3.461040 5.659639 2.928797 3.069072 1.974862 2.750581 2.059843 2.419453 5.434099 5.285102 3.068344 2.920990 3.432009 3.804685 4.667727 3.305685 0.970577 0.000000 4.950367 5.521607 4.743997 6.793878 3.079623 3.243645 3.204861 4.163349 2.152533 3.642983 6.562000 6.235309 1.825934 2.115155 2.255773 4.802707 5.594327 4.070207 0.977819 1.527326 0.000000 3.445094 3.459689 3.935144 3.788038 4.170307 3.578334 1.464853 2.557643 3.826009 2.037716 3.961875 3.706808 3.853202 3.017288 4.344141 4.861041 5.394269 4.484870 3.650977 2.873149 3.586056 0.000000 3.800175 3.556228 4.541534 3.177982 5.378876 4.718965 2.366836 3.077134 5.137020 2.575955 3.678888 3.570717 5.094483 4.187268 5.502514 5.677199 6.098050 5.471484 4.992771 4.147804 4.958818 1.398798 0.000000 4.744087 4.855166 5.143948 5.133213 4.719161 4.175970 2.373025 3.789529 4.209244 2.653489 5.348026 5.015581 2.921746 1.978259 3.278552 5.913780 6.514623 5.391787 3.685170 3.101151 3.270726 1.415146 2.274385 0.000000 3.449192 3.278178 3.657134 3.619035 3.333740 2.540457 2.312885 2.811559 3.289778 3.167917 3.540457 2.991170 3.991610 3.284570 4.722630 4.318798 4.682028 3.807475 3.741694 3.180612 3.690296 1.398308 2.289638 2.289383 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:2.2517,.2142,1.0993;2.7085,-.3746,.4081;2.2461,1.2039,.7231;3.144,-2.1934,-.4373;-.0393,2.4944,-1.1596;.012,1.6547,-1.6283;-.1867,-.6124,1.1414;1.2886,-.1071,1.1532;-.6869,2.3223,-.4331;-.3757,-1.0232,1.9933;3.3472,-1.2835,-.6852;2.826,-1.1334,-1.4832;-3.7914,.564,-.3967;-3.2747,-.2522,-.402;-4.4462,.4213,.2937;2.2103,2.5233,.2051;2.9359,2.6204,-.4225;1.3749,2.5612,-.3421;-1.6876,1.8822,.8855;-1.1879,1.0898,1.1394;-2.4794,1.5156,.4441;-.5478,-1.475,.0138;.0607,-2.7304,.1144;-1.9477,-1.6747,-.0427;-.1329,-.838,-1.1598; 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0.000000 1.015717 0.000000 1.034774 1.643987 0.000000 3.111205 2.140105 3.745781 0.000000 3.769638 3.842792 3.187652 5.133050 0.000000 3.434682 3.323971 3.092812 4.354412 0.969311 0.000000 2.588009 2.954044 3.057345 4.219077 3.678621 3.196114 0.000000 1.018148 1.611925 1.653855 3.413400 3.555915 3.151287 1.574607 0.000000 3.860621 4.133889 3.342046 5.591026 0.984904 1.527782 3.277780 3.444304 0.000000 3.092065 3.565253 3.668208 4.775090 4.579702 4.149547 0.966018 2.114171 4.085300 0.000000 2.593050 1.588054 3.031505 0.966624 4.225931 3.493911 3.836358 2.939088 4.742964 4.532105 0.000000 2.835247 1.977076 3.246847 1.539867 3.763177 2.905888 3.370415 2.856626 4.232847 4.139990 0.971983 0.000000 6.198297 6.403490 6.168500 7.291382 4.196703 4.057863 4.045722 5.328458 3.523505 4.410024 6.745711 5.906750 0.000000 5.673022 5.811074 5.786680 6.552011 4.163265 3.818188 3.392923 4.765350 3.571885 3.743353 6.090068 5.232240 0.972298 0.000000 6.863412 7.134218 6.879381 8.042898 5.089061 4.978550 4.556783 5.943138 4.345385 4.739891 7.547619 6.717334 0.965385 1.536703 0.000000 2.540766 2.976442 1.508613 4.888513 2.705886 3.051810 4.060627 2.972384 2.961250 4.742148 4.033805 4.175004 6.310220 6.145978 7.061541 0.000000 3.028571 3.246607 2.055880 4.937636 3.202562 3.523855 4.862592 3.655103 3.668695 5.570643 4.080228 4.367903 7.097800 6.928198 7.891704 0.966154 0.000000 2.856415 3.134385 1.948905 4.864538 1.727503 2.175808 3.830363 3.043106 2.104434 4.629152 3.944566 3.873785 5.552398 5.435647 6.357661 0.992116 1.565025 0.000000 4.282846 4.819508 3.992336 6.409575 2.765429 3.021880 2.859903 3.569254 1.797206 3.315309 5.709070 5.172225 2.810736 2.932633 3.331831 3.935091 4.835766 3.392767 0.000000 3.545165 4.087765 3.449777 5.653862 2.888045 2.877097 1.895794 2.724095 2.073319 2.360890 5.030750 4.514852 3.059310 2.860307 3.583885 3.752306 4.672694 3.318867 0.976737 0.000000 4.962139 5.380049 4.764745 6.738017 3.116941 3.247055 3.171905 4.167579 2.202248 3.600619 6.077518 5.413757 1.850222 2.119230 2.386571 4.763366 5.623805 4.112345 0.978984 1.534240 0.000000 3.384049 3.310398 3.908787 3.832488 3.874296 3.117984 1.455827 2.528553 3.665148 2.025143 3.561918 2.827139 3.785456 2.935974 4.372518 4.881140 5.554999 4.459257 3.586517 2.779869 3.555290 0.000000 3.735125 3.461788 4.514577 3.343233 5.068817 4.233051 2.379043 3.053211 4.982692 2.585100 3.446621 2.856067 5.025195 4.102170 5.520039 5.727123 6.296319 5.448340 4.942054 4.072726 4.937959 1.409311 0.000000 4.713567 4.712323 5.133519 5.145306 4.436183 3.777430 2.383317 3.788951 4.049526 2.665299 4.889534 4.060738 2.819801 1.859499 3.254164 5.917640 6.652446 5.370324 3.624411 3.027345 3.225781 1.425166 2.296281 0.000000 3.334904 3.001930 3.616423 3.367583 2.959444 2.041422 2.327779 2.765469 3.082728 3.184852 2.860115 1.966867 3.957927 3.269501 4.761637 4.339657 4.860018 3.752409 3.703805 3.111584 3.698646 1.429456 2.308121 2.313512 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:2.2928,-.1002,1.1181;2.5385,-.6757,.3181;2.4354,.8832,.8296;2.8366,-2.4303,-.8705;.3962,2.0634,-1.3175;.3614,1.1044,-1.454;-.2618,-.4962,1.2414;1.2915,-.2381,1.241;-.2738,2.2084,-.6103;-.5454,-.8364,2.0999;2.6586,-1.4949,-1.0371;1.7253,-1.4573,-1.3057;-3.5843,1.0059,-.5114;-3.1729,.1343,-.3833;-4.3946,.9783,.0126;2.5351,2.3007,.3229;3.3608,2.4281,-.1622;1.8136,2.2978,-.3581;-1.3644,2.1078,.8146;-.9854,1.249,1.0843;-2.2073,1.8577,.3839;-.6975,-1.3524,.1475;-.2787,-2.6876,.3153;-2.1157,-1.3447,.0072;-.125,-.8381,-1.0571; 0.7660756 0.5945157 0.4128476 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= 336 335 336 336 336 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= 1.67D-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= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 2.34418831e+00 -5.39039280e-01 4.54326115e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 5 9 9 9 0.000065768 0.001425929 -0.000410160 -0.000221391 -0.000477459 -0.002324385 -0.002974528 0.000359755 0.001248980 -0.002834101 0.000271606 0.001332403 0.002654943 -0.000390144 -0.000968202 -0.001242477 -0.000648205 0.003838371 0.001606113 -0.000074509 -0.002910245 -0.000133040 -0.001404258 0.000340524 -0.000782938 -0.000904295 -0.001142744 -0.001089016 -0.000766443 0.000394231 0.000296680 0.001394564 0.000195178 0.002137716 -0.001656119 0.001359425 0.003378704 -0.000078711 -0.000657614 -0.002987540 0.003395142 0.003802557 -0.001697045 -0.002762980 -0.002288879 0.001680572 0.000260554 -0.002224814 0.001900906 0.001832673 0.000843787 0.000220335 0.000167820 -0.000350873 0.001740900 0.000024661 -0.002702241 -0.003543731 0.002959231 0.002927672 0.000039039 -0.002433109 0.000291869 0.000583709 0.002745647 -0.008103605 -0.007055846 0.005220581 0.006571591 -0.001021110 -0.009885903 -0.002021531 0.009277377 0.001423971 0.002958708 0.009885903 0.002828787 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.072197414448 -860.072198220215 -0.000000805768 -860.072198222879 -0.000000002664 -860.072198228932 -0.000000006053 -860.072198229193 -0.000000000260 -860.072198229186 0.000000000007 -860.072198229 6 8.572686329917e+02 -3.662048441624e+03 1.133115640580e+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) PT44299.500S Tue Apr 25 14:21:04 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 -0.748005 0.509356 0.548532 0.316083 -0.675351 0.293491 -0.830400 0.499991 0.399777 0.321409 -0.589270 0.315001 -0.663729 0.337242 0.317929 -0.754791 0.330452 0.456973 -0.780517 0.375143 0.402041 0.989639 -0.442848 -0.470832 -0.457316 -0.00000 -24.65223 -24.64741 -24.64069 -19.17952 -19.14643 -19.13744 -19.13299 -19.12998 -19.12238 -19.11548 -6.86041 -1.20170 -1.16060 -1.15425 -1.08481 -1.03367 -1.02706 -1.02164 -1.01743 -1.00934 -0.99648 -0.58241 -0.57670 -0.57387 -0.55024 -0.54507 -0.54326 -0.53044 -0.52735 -0.51728 -0.50344 -0.49878 -0.44924 -0.43416 -0.42418 -0.41993 -0.41853 -0.41062 -0.40717 -0.40387 -0.40145 -0.38892 -0.38281 -0.37302 -0.36559 -0.34451 -0.33976 -0.33095 -0.32592 -0.32286 -0.31617 -0.00643 0.01765 0.02686 0.02975 0.05928 0.07187 0.08401 0.09205 0.10195 0.11393 0.12392 0.12679 0.13957 0.14214 0.14331 0.14425 0.15672 0.16178 0.16844 0.17519 0.18222 0.18806 0.19380 0.19625 0.20544 0.21248 0.21550 0.23050 0.23217 0.23745 0.24206 0.24442 0.25428 0.25876 0.26401 0.26956 0.27101 0.27757 0.28253 0.28726 0.29373 0.30225 0.30584 0.30964 0.31450 0.31767 0.32562 0.34080 0.34832 0.36459 0.37920 0.38721 0.40128 0.42220 0.43016 0.43233 0.45866 0.47638 0.48185 0.48748 0.50164 0.51275 0.52263 0.52579 0.53879 0.54521 0.54737 0.55162 0.57607 0.58311 0.59087 0.60182 0.61742 0.63026 0.65653 0.65908 0.67763 0.68894 0.69466 0.77909 0.90875 0.93329 0.95141 0.96477 0.97207 0.97955 0.98796 0.98863 1.01640 1.02125 1.03178 1.03701 1.05311 1.06846 1.06941 1.07585 1.08282 1.09883 1.10693 1.11639 1.13437 1.16916 1.19486 1.21101 1.22779 1.23386 1.26130 1.26837 1.28359 1.30158 1.31075 1.32211 1.33325 1.34734 1.35782 1.37058 1.37375 1.38228 1.38959 1.40127 1.40646 1.41686 1.42610 1.43430 1.44481 1.46825 1.47094 1.48447 1.50733 1.51647 1.53125 1.55731 1.56232 1.58868 1.60212 1.61964 1.62775 1.64195 1.64738 1.67695 1.68578 1.71376 1.73313 1.74496 1.77505 1.78389 1.81167 1.85191 1.87279 1.95250 1.98600 2.00514 2.01905 2.03653 2.08911 2.09835 2.13802 2.15447 2.18259 2.23482 2.24535 2.27890 2.28445 2.30045 2.34009 2.38620 2.38973 2.41320 2.46471 2.48495 2.57102 2.61349 2.63960 2.66839 2.68534 2.69896 2.72415 2.73058 2.75163 2.76480 2.79860 2.80933 2.82994 2.88788 3.07613 3.09362 3.09421 3.10168 3.11895 3.13549 3.13729 3.14217 3.15758 3.16179 3.16645 3.18560 3.21896 3.26794 3.29919 3.30608 3.31882 3.32244 3.34858 3.38139 3.47973 3.51462 3.66332 3.68236 3.69964 3.71505 3.77481 3.78118 3.80378 3.81018 3.81907 3.83990 3.84782 3.86598 3.87274 3.88013 3.88921 3.90341 3.90652 3.92813 3.93483 3.95041 3.95898 3.97482 4.09556 4.21713 4.23935 4.36170 4.64613 4.66342 4.96879 4.97808 4.99998 5.03059 5.05151 5.10927 5.18181 5.30925 5.36220 5.37033 5.39319 5.43598 5.47469 5.55632 5.60808 5.63904 5.65074 5.69011 5.69329 5.73329 5.75759 6.32540 6.33361 6.35514 6.41941 6.43111 6.45339 6.51824 6.61834 6.65387 14.55022 49.84985 49.87670 49.88625 49.91315 49.92306 49.95067 49.97484 66.82581 66.84859 66.85768 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 -0.651523 0.486243 0.527265 0.324139 -0.641224 0.295060 -0.795744 0.469100 0.354537 0.330195 -0.633739 0.329309 -0.688586 0.339455 0.324955 -0.731748 0.333279 0.403618 -0.781621 0.389387 0.396067 1.002934 -0.440357 -0.463539 -0.477461 -0.00000 2.13116549e+00 -1.03572591e+00 1.17115496e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.4169 -2.6326 2.9768 6.7182 -49.4476 -85.6482 -71.4201 -2.2528 -9.1196 -0.6389 19.3910 -16.8096 -2.5814 -2.2528 -9.1196 -0.6389 -2.3763 -38.8678 20.3798 46.8998 7.8148 14.4857 -3.1724 -26.4911 -13.7196 -4.9023 -1137.9825 -1286.6875 -357.4522 20.6522 -110.6857 -47.3049 7.1914 -15.7347 -1.0338 -377.5351 -385.2219 -290.1208 -0.3860 -33.1091 18.0142 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0721982 5.329E-9 1.337E-5 -4.955651,10.2880601,-5.3324092,6.990685,7.5424688,6.9051984 C01 [X(B1F3H14O7)] -0.9915044 2.4491926 0.0676246 0.000007412 -0.000009244 0.000010163 -0.000000489 -0.000001945 0.000022280 -0.000020537 0.000010423 0.000012548 0.000005363 -0.000003724 0.000012945 -0.000001602 0.000009984 -0.000001664 0.000008075 -0.000006091 -0.000014353 0.000020962 -0.000000064 -0.000004452 -0.000013373 -0.000005835 0.000001546 -0.000015469 0.000005813 -0.000014529 -0.000009818 0.000005760 0.000015514 0.000009447 -0.000018727 0.000006338 0.000014904 -0.000003071 0.000001641 0.000024886 -0.000012603 -0.000010194 -0.000014976 0.000010886 -0.000009600 -0.000005402 0.000007943 -0.000011675 -0.000003983 -0.000007440 -0.000006727 -0.000018334 0.000011829 0.000004517 0.000003080 0.000009294 -0.000014601 0.000006045 0.000013479 -0.000014830 -0.000008686 0.000003314 0.000002651 -0.000018325 0.000004252 -0.000006069 -0.000031840 -0.000034558 0.000030252 0.000025143 -0.000016359 0.000004485 0.000022939 0.000026757 -0.000014490 0.000014576 -0.000000075 -0.000001695 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:-.1929,2.4497,-.5089;-.0621,2.5496,.4934;.7524,2.4142,-.9282;-.5524,2.7268,2.569;2.4829,-.2011,-.3571;1.8471,-.1688,.3738;-1.1756,.059,-.6396;-.6118,1.5292,-.6269;1.9886,-.6881,-1.056;-2.0326,.032,-1.0846;.2043,2.4173,2.0533;.1768,1.4478,2.1176;.2409,-3.7297,-.7248;-.3886,-3.2113,-.1952;-.3009,-4.379,-1.1904;2.1464,2.2387,-1.4777;2.7417,2.9021,-1.105;2.397,1.3763,-1.0561;.7627,-1.3787,-2.1742;.0466,-.8581,-1.7618;.6442,-2.2709,-1.789;-1.2329,-.5409,.6856;-2.2299,.0425,1.493;-1.4789,-1.943,.6174;.0389,-.3385,1.306; Gaussian 16 GINC-VELLON LAMSABHI Optimization 7H2O-BF3/ CONF174 water 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:-.1929,2.4497,-.5089;-.0621,2.5496,.4934;.7524,2.4142,-.9282;-.5524,2.7268,2.569;2.4829,-.2011,-.3571;1.8471,-.1688,.3738;-1.1756,.059,-.6396;-.6118,1.5292,-.6269;1.9886,-.6881,-1.056;-2.0326,.032,-1.0846;.2043,2.4173,2.0533;.1768,1.4478,2.1176;.2409,-3.7297,-.7248;-.3886,-3.2113,-.1952;-.3009,-4.379,-1.1904;2.1464,2.2387,-1.4777;2.7417,2.9021,-1.105;2.397,1.3763,-1.0561;.7628,-1.3787,-2.1742;.0466,-.8581,-1.7618;.6442,-2.2709,-1.789;-1.2329,-.5409,.6856;-2.2299,.0425,1.493;-1.4789,-1.943,.6174;.0389,-.3385,1.306; Optimization 7H2O-BF3/ CONF174 water 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/water/CONF174/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 3 4 5 5 5 7 7 7 9 11 13 13 13 14 16 16 19 19 22 22 22 2 3 8 11 16 11 6 9 18 8 10 22 19 12 14 15 21 24 17 18 20 21 23 24 25 1.0157 1.0348 1.0181 1.5881 1.5086 0.9666 0.9693 0.9849 1.7275 1.5746 0.966 1.4558 1.7972 0.972 0.9723 0.9654 1.8502 1.8595 0.9662 0.9921 0.9767 0.979 1.4093 1.4252 1.4295 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 6 6 9 8 8 10 2 2 4 14 14 15 13 3 3 17 9 9 20 7 7 7 23 23 24 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 14 16 16 16 19 19 19 22 22 22 22 22 22 24 3 8 8 9 18 18 10 22 22 4 12 12 15 21 21 24 17 18 18 20 21 21 23 24 25 24 25 25 22 106.592 104.8474 107.3357 102.8463 104.0021 98.0128 110.3341 113.0458 111.8885 111.4714 98.2347 105.1811 104.9447 91.9504 112.0382 168.8882 110.4242 100.3543 106.0977 91.872 100.8359 103.3466 112.2575 111.6312 107.5608 108.215 108.7922 108.2786 126.2106 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 1 1 1 5 5 13 1 1 1 5 5 13 2 3 8 9 18 21 2 3 8 9 18 21 11 16 7 19 16 19 11 16 7 19 16 19 6 13 4 1 4 6 6 13 4 1 4 6 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 170.1749 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.2843 174.3164 168.2193 174.5187 170.1195 184.1543 182.4078 184.6199 185.848 190.648 190.0487 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 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 6 6 18 18 8 8 8 10 10 10 15 21 14 14 15 15 13 7 23 25 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 7 7 13 13 13 13 13 13 14 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 19 19 19 19 22 22 22 22 22 22 14 14 19 19 19 19 24 24 24 24 10 22 10 22 4 12 4 12 17 18 17 18 3 17 3 17 20 21 20 21 23 24 25 23 24 25 24 24 9 20 9 20 22 14 14 14 123.3796 -2.598 -125.2786 108.7437 161.4082 -89.9672 -87.5941 21.0304 -45.9803 64.9283 -156.4285 -45.5199 -23.1681 90.8664 81.0885 -164.877 35.1734 -67.8884 -69.5224 -172.5842 70.3668 -167.9222 -49.2767 -54.9352 66.7758 -174.5787 -117.9842 -4.5513 84.4173 -8.1573 -170.3047 97.1206 -25.0797 61.5238 -174.4579 -56.6929 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00012 0.00103 0.00157 0.00183 0.00242 0.00389 0.00478 0.00550 0.00609 0.00729 0.00817 0.00880 0.01016 0.01073 0.01174 0.01255 0.01308 0.01492 0.01548 0.01640 0.01721 0.01825 0.02006 0.02148 0.02303 0.02428 0.02664 0.02869 0.03260 0.03308 0.03588 0.03838 0.04014 0.04310 0.05135 0.05631 0.06040 0.06430 0.06639 0.07134 0.07713 0.08236 0.08537 0.08849 0.09403 0.10813 0.13382 0.13817 0.16903 0.21100 0.24379 0.25632 0.27636 0.33738 0.34767 0.37626 0.38025 0.42982 0.44528 0.46107 0.47523 0.48389 0.49615 0.50781 0.50860 0.52276 0.52337 0.52372 0.52625 Angle between quadratic step and forces= 70.40 degrees. 1 2 0.00053271 0.00000058 0.00000067 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 1.91943 1.95544 1.92402 3.00099 2.85086 1.82665 1.83173 1.86120 3.26451 2.97558 1.82551 2.75111 3.39623 1.83678 1.83738 1.82431 3.49641 3.51394 1.82577 1.87483 1.84577 1.85001 2.66321 2.69317 2.70128 1.86038 1.82993 1.87336 1.79501 1.81518 1.71065 1.92569 1.97302 1.95282 1.94554 1.71452 1.83576 1.83163 1.60484 1.95544 2.94766 1.92727 1.75151 1.85175 1.60347 1.75992 1.80374 1.95926 1.94833 1.87729 1.88871 1.89878 1.88982 2.20279 2.97011 3.05929 3.04240 2.93598 3.04593 2.96914 3.21410 3.18362 3.22222 3.24366 3.32744 3.31697 2.15338 -0.04534 -2.18652 1.89794 2.81710 -1.57022 -1.52881 0.36705 -0.80251 1.13321 -2.73019 -0.79447 -0.40436 1.58592 1.41526 -2.87765 0.61389 -1.18488 -1.21339 -3.01216 1.22813 -2.93080 -0.86004 -0.95880 1.16546 -3.04697 -2.05921 -0.07944 1.47336 -0.14237 -2.97238 1.69507 -0.43772 1.07379 -3.04486 -0.98948 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00002 -0.00004 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -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 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00022 0.00014 -0.00043 0.00074 0.00001 -0.00003 0.00004 0.00028 -0.00088 0.00001 0.00013 -0.00048 -0.00001 0.00004 0.00000 0.00035 -0.00103 0.00001 -0.00003 0.00001 0.00001 -0.00012 -0.00015 0.00002 0.00003 0.00007 0.00003 -0.00002 0.00028 0.00030 -0.00053 -0.00005 -0.00011 -0.00029 0.00000 0.00006 -0.00011 -0.00073 -0.00062 0.00040 -0.00105 -0.00006 -0.00007 -0.00002 0.00027 -0.00004 0.00002 -0.00015 -0.00005 0.00010 0.00002 0.00006 0.00037 0.00023 0.00020 0.00003 0.00069 -0.00031 0.00006 -0.00003 0.00023 -0.00005 -0.00008 0.00009 -0.00024 -0.00052 0.00008 -0.00043 0.00018 -0.00007 -0.00005 0.00005 0.00008 0.00086 0.00040 0.00076 0.00030 -0.00091 -0.00225 -0.00084 -0.00218 0.00061 0.00061 0.00022 0.00022 -0.00002 0.00002 -0.00003 0.00082 0.00086 0.00081 -0.00156 -0.00244 0.00036 0.00034 -0.00010 -0.00011 0.00182 0.00041 0.00042 0.00052 0.00008 -0.00022 0.00014 -0.00043 0.00074 0.00001 -0.00003 0.00004 0.00028 -0.00088 0.00001 0.00013 -0.00048 -0.00001 0.00004 0.00000 0.00035 -0.00103 0.00001 -0.00003 0.00001 0.00001 -0.00012 -0.00015 0.00002 0.00003 0.00007 0.00003 -0.00002 0.00028 0.00030 -0.00053 -0.00005 -0.00011 -0.00029 0.00000 0.00006 -0.00011 -0.00073 -0.00062 0.00040 -0.00105 -0.00006 -0.00007 -0.00002 0.00027 -0.00004 0.00002 -0.00015 -0.00005 0.00010 0.00002 0.00006 0.00037 0.00023 0.00020 0.00003 0.00069 -0.00031 0.00006 -0.00003 0.00023 -0.00005 -0.00008 0.00009 -0.00024 -0.00052 0.00008 -0.00043 0.00018 -0.00007 -0.00005 0.00005 0.00008 0.00086 0.00040 0.00076 0.00030 -0.00091 -0.00225 -0.00084 -0.00218 0.00061 0.00061 0.00022 0.00022 -0.00002 0.00002 -0.00003 0.00082 0.00086 0.00081 -0.00156 -0.00244 0.00036 0.00034 -0.00010 -0.00011 0.00182 0.00041 0.00042 0.00052 1.91950 1.95522 1.92416 3.00056 2.85161 1.82667 1.83171 1.86124 3.26479 2.97470 1.82552 2.75125 3.39574 1.83677 1.83742 1.82432 3.49676 3.51291 1.82577 1.87479 1.84578 1.85002 2.66309 2.69302 2.70130 1.86041 1.83000 1.87339 1.79498 1.81545 1.71094 1.92516 1.97297 1.95272 1.94525 1.71452 1.83582 1.83152 1.60411 1.95482 2.94805 1.92621 1.75145 1.85168 1.60344 1.76019 1.80370 1.95929 1.94818 1.87724 1.88881 1.89880 1.88988 2.20316 2.97034 3.05949 3.04243 2.93667 3.04561 2.96921 3.21407 3.18385 3.22217 3.24358 3.32752 3.31673 2.15286 -0.04526 -2.18695 1.89811 2.81704 -1.57027 -1.52875 0.36713 -0.80165 1.13361 -2.72943 -0.79417 -0.40527 1.58366 1.41442 -2.87983 0.61450 -1.18427 -1.21317 -3.01194 1.22811 -2.93078 -0.86007 -0.95798 1.16632 -3.04616 -2.06077 -0.08188 1.47372 -0.14203 -2.97248 1.69496 -0.43590 1.07420 -3.04445 -0.98895 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000006 0.002615 0.000533 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.580598e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 811.6081532865 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) -0.0266960310 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.015717 0.000000 1.034774 1.643987 0.000000 3.111205 2.140105 3.745781 0.000000 3.769638 3.842792 3.187652 5.133050 0.000000 3.434682 3.323971 3.092812 4.354412 0.969311 0.000000 2.588009 2.954044 3.057345 4.219077 3.678621 3.196114 0.000000 1.018148 1.611925 1.653855 3.413400 3.555915 3.151287 1.574607 0.000000 3.860621 4.133889 3.342046 5.591026 0.984904 1.527782 3.277780 3.444304 0.000000 3.092065 3.565253 3.668208 4.775090 4.579702 4.149547 0.966018 2.114171 4.085300 0.000000 2.593050 1.588054 3.031505 0.966624 4.225931 3.493911 3.836358 2.939088 4.742964 4.532105 0.000000 2.835247 1.977076 3.246847 1.539867 3.763177 2.905888 3.370415 2.856626 4.232847 4.139990 0.971983 0.000000 6.198297 6.403490 6.168500 7.291382 4.196703 4.057863 4.045722 5.328458 3.523505 4.410024 6.745711 5.906750 0.000000 5.673022 5.811074 5.786680 6.552011 4.163265 3.818188 3.392923 4.765350 3.571885 3.743353 6.090068 5.232240 0.972298 0.000000 6.863412 7.134218 6.879381 8.042898 5.089061 4.978550 4.556783 5.943138 4.345385 4.739891 7.547619 6.717334 0.965385 1.536703 0.000000 2.540766 2.976442 1.508613 4.888513 2.705886 3.051810 4.060627 2.972384 2.961250 4.742148 4.033805 4.175004 6.310220 6.145978 7.061541 0.000000 3.028571 3.246607 2.055880 4.937636 3.202562 3.523855 4.862592 3.655103 3.668695 5.570643 4.080228 4.367903 7.097800 6.928198 7.891704 0.966154 0.000000 2.856415 3.134385 1.948905 4.864538 1.727503 2.175808 3.830363 3.043106 2.104434 4.629152 3.944566 3.873785 5.552398 5.435647 6.357661 0.992116 1.565025 0.000000 4.282846 4.819508 3.992336 6.409575 2.765429 3.021880 2.859903 3.569254 1.797206 3.315309 5.709070 5.172225 2.810736 2.932633 3.331831 3.935091 4.835766 3.392767 0.000000 3.545165 4.087765 3.449777 5.653862 2.888045 2.877097 1.895794 2.724095 2.073319 2.360890 5.030750 4.514852 3.059310 2.860307 3.583885 3.752306 4.672694 3.318867 0.976737 0.000000 4.962139 5.380049 4.764745 6.738017 3.116941 3.247055 3.171905 4.167579 2.202248 3.600619 6.077518 5.413757 1.850222 2.119230 2.386571 4.763366 5.623805 4.112345 0.978984 1.534240 0.000000 3.384049 3.310398 3.908787 3.832488 3.874296 3.117984 1.455827 2.528553 3.665148 2.025143 3.561918 2.827139 3.785456 2.935974 4.372518 4.881140 5.554999 4.459257 3.586517 2.779869 3.555290 0.000000 3.735125 3.461788 4.514577 3.343233 5.068817 4.233051 2.379043 3.053211 4.982692 2.585100 3.446621 2.856067 5.025195 4.102170 5.520039 5.727123 6.296319 5.448340 4.942054 4.072726 4.937959 1.409311 0.000000 4.713567 4.712323 5.133519 5.145306 4.436183 3.777430 2.383317 3.788951 4.049526 2.665299 4.889534 4.060738 2.819801 1.859499 3.254164 5.917640 6.652446 5.370324 3.624411 3.027345 3.225781 1.425166 2.296281 0.000000 3.334904 3.001930 3.616423 3.367583 2.959444 2.041422 2.327779 2.765469 3.082728 3.184852 2.860115 1.966867 3.957927 3.269501 4.761637 4.339657 4.860018 3.752409 3.703805 3.111584 3.698646 1.429456 2.308121 2.313512 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:2.2928,-.1002,1.1181;2.5385,-.6757,.3181;2.4354,.8832,.8296;2.8366,-2.4303,-.8705;.3962,2.0634,-1.3175;.3614,1.1044,-1.454;-.2618,-.4962,1.2414;1.2915,-.2381,1.241;-.2738,2.2084,-.6103;-.5454,-.8364,2.0999;2.6586,-1.4949,-1.0371;1.7253,-1.4573,-1.3057;-3.5843,1.0059,-.5114;-3.1729,.1343,-.3833;-4.3946,.9783,.0126;2.5351,2.3007,.3229;3.3608,2.4281,-.1622;1.8136,2.2978,-.3581;-1.3644,2.1078,.8146;-.9854,1.249,1.0843;-2.2073,1.8577,.3839;-.6975,-1.3524,.1475;-.2787,-2.6876,.3153;-2.1157,-1.3447,.0072;-.125,-.8381,-1.0571; 0.7660756 0.5945157 0.4128476 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= 1.67D-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= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.072198229189 -860.072198229 1 8.572686300857e+02 -3.662048425560e+03 1.133115627422e+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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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= 3.55D+01 9.57D-01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.80D-14 1.28D-09 XBig12= 1.93D+00 1.62D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 3.47D-02 2.95D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 9.41D-05 9.87D-04. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 1.67D-07 3.94D-05. 52 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 2.14D-10 1.54D-06. 4 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 1.76D-13 3.68D-08. 3 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 2.00D-16 1.77D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 434 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 96.981 0.022 93.767 -0.630 0.506 89.031 91.414 -0.538 88.773 -0.946 -0.137 84.009 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT5292.400S Tue Apr 25 14:32:10 2023 -24.65223 -24.64741 -24.64069 -19.17952 -19.14643 -19.13744 -19.13299 -19.12998 -19.12238 -19.11548 -6.86041 -1.20170 -1.16060 -1.15425 -1.08481 -1.03367 -1.02706 -1.02164 -1.01743 -1.00934 -0.99648 -0.58241 -0.57670 -0.57387 -0.55024 -0.54507 -0.54326 -0.53044 -0.52735 -0.51728 -0.50344 -0.49878 -0.44924 -0.43416 -0.42418 -0.41993 -0.41853 -0.41062 -0.40717 -0.40387 -0.40145 -0.38892 -0.38281 -0.37302 -0.36559 -0.34451 -0.33976 -0.33095 -0.32592 -0.32286 -0.31617 -0.00643 0.01765 0.02686 0.02975 0.05928 0.07187 0.08401 0.09205 0.10195 0.11393 0.12392 0.12679 0.13957 0.14214 0.14331 0.14425 0.15672 0.16178 0.16844 0.17519 0.18222 0.18806 0.19380 0.19625 0.20544 0.21248 0.21550 0.23050 0.23217 0.23745 0.24206 0.24442 0.25428 0.25876 0.26401 0.26956 0.27101 0.27757 0.28253 0.28726 0.29373 0.30225 0.30584 0.30964 0.31450 0.31767 0.32562 0.34080 0.34832 0.36459 0.37920 0.38721 0.40128 0.42220 0.43016 0.43233 0.45866 0.47638 0.48185 0.48748 0.50164 0.51275 0.52263 0.52579 0.53879 0.54521 0.54737 0.55162 0.57607 0.58311 0.59087 0.60182 0.61742 0.63026 0.65653 0.65908 0.67763 0.68894 0.69466 0.77909 0.90875 0.93329 0.95141 0.96477 0.97207 0.97955 0.98796 0.98863 1.01640 1.02125 1.03178 1.03701 1.05311 1.06846 1.06941 1.07585 1.08282 1.09883 1.10693 1.11639 1.13437 1.16916 1.19486 1.21101 1.22779 1.23386 1.26130 1.26837 1.28359 1.30158 1.31075 1.32211 1.33325 1.34734 1.35782 1.37058 1.37375 1.38228 1.38959 1.40127 1.40646 1.41686 1.42610 1.43430 1.44481 1.46825 1.47094 1.48447 1.50733 1.51647 1.53125 1.55731 1.56232 1.58868 1.60212 1.61964 1.62775 1.64195 1.64738 1.67695 1.68578 1.71376 1.73313 1.74496 1.77505 1.78389 1.81167 1.85191 1.87279 1.95250 1.98600 2.00514 2.01905 2.03653 2.08911 2.09835 2.13802 2.15447 2.18259 2.23482 2.24535 2.27890 2.28445 2.30045 2.34009 2.38620 2.38973 2.41320 2.46471 2.48495 2.57102 2.61349 2.63960 2.66839 2.68534 2.69896 2.72415 2.73058 2.75163 2.76480 2.79860 2.80933 2.82994 2.88788 3.07613 3.09362 3.09421 3.10168 3.11895 3.13549 3.13729 3.14217 3.15758 3.16179 3.16645 3.18560 3.21896 3.26794 3.29919 3.30608 3.31882 3.32244 3.34858 3.38139 3.47973 3.51462 3.66332 3.68236 3.69964 3.71505 3.77481 3.78118 3.80378 3.81018 3.81907 3.83990 3.84782 3.86598 3.87274 3.88013 3.88921 3.90341 3.90652 3.92813 3.93483 3.95041 3.95898 3.97482 4.09556 4.21713 4.23935 4.36170 4.64613 4.66342 4.96879 4.97808 4.99998 5.03059 5.05151 5.10927 5.18181 5.30925 5.36220 5.37033 5.39319 5.43598 5.47469 5.55632 5.60808 5.63904 5.65074 5.69011 5.69329 5.73329 5.75759 6.32540 6.33361 6.35514 6.41941 6.43111 6.45339 6.51824 6.61834 6.65387 14.55022 49.84985 49.87670 49.88625 49.91315 49.92306 49.95067 49.97484 66.82581 66.84859 66.85768 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 -0.651523 0.486243 0.527265 0.324139 -0.641224 0.295060 -0.795744 0.469100 0.354537 0.330195 -0.633739 0.329309 -0.688586 0.339455 0.324955 -0.731748 0.333279 0.403618 -0.781621 0.389387 0.396067 1.002933 -0.440357 -0.463539 -0.477461 -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 0.831085 0.008373 -0.465549 0.019708 -0.024176 0.005149 0.003834 1.002933 -0.440357 -0.463539 -0.477461 0.00000 2.13116560e+00 -1.03572572e+00 1.17115516e+00 9.69807710e+01 2.24986393e-02 9.37666229e+01 -6.30069070e-01 5.05902888e-01 8.90312150e+01 -16.4897 -0.0010 0.0008 0.0011 11.1855 17.4212 33.1003 39.9916 48.2665 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 29.5480 39.8607 47.5181 60.6741 70.1166 79.1562 84.3802 97.0482 124.1149 136.0502 147.8387 161.7234 189.3077 216.4513 227.8136 242.1139 254.9865 277.1108 280.7829 306.8658 315.1874 322.2027 351.4985 364.0979 389.9232 394.9093 429.1802 455.0536 466.4379 483.5384 503.5501 509.2263 521.5113 570.6124 618.4851 631.4891 714.6612 739.5532 784.1313 816.9986 853.3108 876.1521 930.0526 963.7689 1000.6094 1003.9942 1125.0650 1393.0851 1598.0522 1608.1610 1610.5521 1658.0065 1664.4175 1736.2726 1758.1482 2447.7713 2757.2305 2906.8251 3256.9944 3400.1465 3523.8055 3582.7087 3679.5195 3695.1234 3755.7618 3812.4888 3816.8735 3821.2508 3832.8211 7.1251 6.1516 6.9720 7.6446 5.3327 5.6625 8.0939 7.4297 7.2241 4.9434 6.1303 7.0273 6.0384 6.3001 5.8749 5.1848 1.6527 1.1128 2.3736 4.0141 1.6089 1.2680 1.1482 4.6052 1.2799 1.3267 1.4777 1.1099 1.0957 4.5331 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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:-.1929,2.4497,-.5089;-.0621,2.5496,.4934;.7524,2.4142,-.9282;-.5524,2.7268,2.569;2.4829,-.2011,-.3571;1.8471,-.1688,.3738;-1.1756,.059,-.6396;-.6118,1.5292,-.6269;1.9886,-.6881,-1.056;-2.0326,.032,-1.0846;.2043,2.4173,2.0533;.1768,1.4478,2.1176;.2409,-3.7297,-.7248;-.3886,-3.2113,-.1952;-.3009,-4.379,-1.1904;2.1464,2.2387,-1.4777;2.7417,2.9021,-1.105;2.397,1.3763,-1.0561;.7627,-1.3787,-2.1742;.0466,-.8581,-1.7618;.6442,-2.2709,-1.789;-1.2329,-.5409,.6856;-2.2299,.0425,1.493;-1.4789,-1.943,.6174;.0389,-.3385,1.306; Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) 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:-.1929,2.4497,-.5089;-.0621,2.5496,.4934;.7524,2.4142,-.9282;-.5524,2.7268,2.569;2.4829,-.2011,-.3571;1.8471,-.1688,.3738;-1.1756,.059,-.6396;-.6118,1.5292,-.6269;1.9886,-.6881,-1.056;-2.0326,.032,-1.0846;.2043,2.4173,2.0533;.1768,1.4478,2.1176;.2409,-3.7297,-.7248;-.3886,-3.2113,-.1952;-.3009,-4.379,-1.1904;2.1464,2.2387,-1.4777;2.7417,2.9021,-1.105;2.397,1.3763,-1.0561;.7628,-1.3787,-2.1742;.0466,-.8581,-1.7618;.6442,-2.2709,-1.789;-1.2329,-.5409,.6856;-2.2299,.0425,1.493;-1.4789,-1.943,.6174;.0389,-.3385,1.306; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 7H2O-BF3/ CONF174 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 811.6081532865 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) -0.0266960310 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.015717 0.000000 1.034774 1.643987 0.000000 3.111205 2.140105 3.745781 0.000000 3.769638 3.842792 3.187652 5.133050 0.000000 3.434682 3.323971 3.092812 4.354412 0.969311 0.000000 2.588009 2.954044 3.057345 4.219077 3.678621 3.196114 0.000000 1.018148 1.611925 1.653855 3.413400 3.555915 3.151287 1.574607 0.000000 3.860621 4.133889 3.342046 5.591026 0.984904 1.527782 3.277780 3.444304 0.000000 3.092065 3.565253 3.668208 4.775090 4.579702 4.149547 0.966018 2.114171 4.085300 0.000000 2.593050 1.588054 3.031505 0.966624 4.225931 3.493911 3.836358 2.939088 4.742964 4.532105 0.000000 2.835247 1.977076 3.246847 1.539867 3.763177 2.905888 3.370415 2.856626 4.232847 4.139990 0.971983 0.000000 6.198297 6.403490 6.168500 7.291382 4.196703 4.057863 4.045722 5.328458 3.523505 4.410024 6.745711 5.906750 0.000000 5.673022 5.811074 5.786680 6.552011 4.163265 3.818188 3.392923 4.765350 3.571885 3.743353 6.090068 5.232240 0.972298 0.000000 6.863412 7.134218 6.879381 8.042898 5.089061 4.978550 4.556783 5.943138 4.345385 4.739891 7.547619 6.717334 0.965385 1.536703 0.000000 2.540766 2.976442 1.508613 4.888513 2.705886 3.051810 4.060627 2.972384 2.961250 4.742148 4.033805 4.175004 6.310220 6.145978 7.061541 0.000000 3.028571 3.246607 2.055880 4.937636 3.202562 3.523855 4.862592 3.655103 3.668695 5.570643 4.080228 4.367903 7.097800 6.928198 7.891704 0.966154 0.000000 2.856415 3.134385 1.948905 4.864538 1.727503 2.175808 3.830363 3.043106 2.104434 4.629152 3.944566 3.873785 5.552398 5.435647 6.357661 0.992116 1.565025 0.000000 4.282846 4.819508 3.992336 6.409575 2.765429 3.021880 2.859903 3.569254 1.797206 3.315309 5.709070 5.172225 2.810736 2.932633 3.331831 3.935091 4.835766 3.392767 0.000000 3.545165 4.087765 3.449777 5.653862 2.888045 2.877097 1.895794 2.724095 2.073319 2.360890 5.030750 4.514852 3.059310 2.860307 3.583885 3.752306 4.672694 3.318867 0.976737 0.000000 4.962139 5.380049 4.764745 6.738017 3.116941 3.247055 3.171905 4.167579 2.202248 3.600619 6.077518 5.413757 1.850222 2.119230 2.386571 4.763366 5.623805 4.112345 0.978984 1.534240 0.000000 3.384049 3.310398 3.908787 3.832488 3.874296 3.117984 1.455827 2.528553 3.665148 2.025143 3.561918 2.827139 3.785456 2.935974 4.372518 4.881140 5.554999 4.459257 3.586517 2.779869 3.555290 0.000000 3.735125 3.461788 4.514577 3.343233 5.068817 4.233051 2.379043 3.053211 4.982692 2.585100 3.446621 2.856067 5.025195 4.102170 5.520039 5.727123 6.296319 5.448340 4.942054 4.072726 4.937959 1.409311 0.000000 4.713567 4.712323 5.133519 5.145306 4.436183 3.777430 2.383317 3.788951 4.049526 2.665299 4.889534 4.060738 2.819801 1.859499 3.254164 5.917640 6.652446 5.370324 3.624411 3.027345 3.225781 1.425166 2.296281 0.000000 3.334904 3.001930 3.616423 3.367583 2.959444 2.041422 2.327779 2.765469 3.082728 3.184852 2.860115 1.966867 3.957927 3.269501 4.761637 4.339657 4.860018 3.752409 3.703805 3.111584 3.698646 1.429456 2.308121 2.313512 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:2.2928,-.1002,1.1181;2.5385,-.6757,.3181;2.4354,.8832,.8296;2.8366,-2.4303,-.8705;.3962,2.0634,-1.3175;.3614,1.1044,-1.454;-.2618,-.4962,1.2414;1.2915,-.2381,1.241;-.2738,2.2084,-.6103;-.5454,-.8364,2.0999;2.6586,-1.4949,-1.0371;1.7253,-1.4573,-1.3057;-3.5843,1.0059,-.5114;-3.1729,.1343,-.3833;-4.3946,.9783,.0126;2.5351,2.3007,.3229;3.3608,2.4281,-.1622;1.8136,2.2978,-.3581;-1.3644,2.1078,.8146;-.9854,1.249,1.0843;-2.2073,1.8577,.3839;-.6975,-1.3524,.1475;-.2787,-2.6876,.3153;-2.1157,-1.3447,.0072;-.125,-.8381,-1.0571; 0.7660756 0.5945157 0.4128476 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= 1.67D-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= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.072198229183 -860.072198229 1 8.572686341825e+02 -3.662048426549e+03 1.133115624315e+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. PT85.200S Tue Apr 25 14:32:21 2023 -24.65223 -24.64741 -24.64069 -19.17952 -19.14643 -19.13744 -19.13299 -19.12998 -19.12238 -19.11548 -6.86041 -1.20170 -1.16060 -1.15425 -1.08481 -1.03367 -1.02706 -1.02164 -1.01743 -1.00934 -0.99648 -0.58241 -0.57670 -0.57387 -0.55024 -0.54507 -0.54326 -0.53044 -0.52735 -0.51728 -0.50344 -0.49878 -0.44924 -0.43416 -0.42418 -0.41993 -0.41853 -0.41062 -0.40717 -0.40387 -0.40145 -0.38892 -0.38281 -0.37302 -0.36559 -0.34451 -0.33976 -0.33095 -0.32592 -0.32286 -0.31617 -0.00643 0.01765 0.02686 0.02975 0.05928 0.07187 0.08401 0.09205 0.10195 0.11393 0.12392 0.12679 0.13957 0.14214 0.14331 0.14425 0.15672 0.16178 0.16844 0.17519 0.18222 0.18806 0.19380 0.19625 0.20544 0.21248 0.21550 0.23050 0.23217 0.23745 0.24206 0.24442 0.25428 0.25876 0.26401 0.26956 0.27101 0.27757 0.28253 0.28726 0.29373 0.30225 0.30584 0.30964 0.31450 0.31767 0.32562 0.34080 0.34832 0.36459 0.37920 0.38721 0.40128 0.42220 0.43016 0.43233 0.45866 0.47638 0.48185 0.48748 0.50164 0.51275 0.52263 0.52579 0.53879 0.54521 0.54737 0.55162 0.57607 0.58311 0.59087 0.60182 0.61742 0.63026 0.65653 0.65908 0.67763 0.68894 0.69466 0.77909 0.90875 0.93329 0.95141 0.96477 0.97207 0.97955 0.98796 0.98863 1.01640 1.02125 1.03178 1.03701 1.05311 1.06846 1.06941 1.07585 1.08282 1.09883 1.10693 1.11639 1.13437 1.16916 1.19486 1.21101 1.22779 1.23386 1.26130 1.26837 1.28359 1.30158 1.31075 1.32211 1.33325 1.34734 1.35782 1.37058 1.37375 1.38228 1.38959 1.40127 1.40646 1.41686 1.42610 1.43430 1.44481 1.46825 1.47094 1.48447 1.50733 1.51647 1.53125 1.55731 1.56232 1.58868 1.60212 1.61964 1.62775 1.64195 1.64738 1.67695 1.68578 1.71376 1.73313 1.74496 1.77505 1.78389 1.81167 1.85191 1.87279 1.95250 1.98600 2.00514 2.01905 2.03653 2.08911 2.09835 2.13802 2.15447 2.18259 2.23482 2.24535 2.27890 2.28445 2.30045 2.34009 2.38620 2.38973 2.41320 2.46471 2.48495 2.57102 2.61349 2.63960 2.66839 2.68534 2.69896 2.72415 2.73058 2.75163 2.76480 2.79860 2.80933 2.82994 2.88788 3.07613 3.09362 3.09421 3.10168 3.11895 3.13549 3.13729 3.14217 3.15758 3.16179 3.16645 3.18560 3.21896 3.26794 3.29919 3.30608 3.31882 3.32244 3.34858 3.38139 3.47973 3.51462 3.66332 3.68236 3.69964 3.71505 3.77481 3.78118 3.80378 3.81018 3.81907 3.83990 3.84782 3.86598 3.87274 3.88013 3.88921 3.90341 3.90652 3.92813 3.93483 3.95041 3.95898 3.97482 4.09556 4.21713 4.23935 4.36170 4.64613 4.66342 4.96879 4.97808 4.99998 5.03059 5.05151 5.10927 5.18181 5.30925 5.36220 5.37033 5.39319 5.43598 5.47469 5.55632 5.60808 5.63904 5.65074 5.69011 5.69329 5.73329 5.75759 6.32540 6.33361 6.35514 6.41941 6.43111 6.45339 6.51824 6.61834 6.65387 14.55022 49.84985 49.87670 49.88625 49.91315 49.92306 49.95067 49.97484 66.82581 66.84859 66.85768 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 -0.651523 0.486243 0.527265 0.324139 -0.641224 0.295060 -0.795744 0.469100 0.354537 0.330195 -0.633739 0.329309 -0.688586 0.339455 0.324955 -0.731748 0.333279 0.403618 -0.781621 0.389387 0.396067 1.002934 -0.440357 -0.463539 -0.477461 -0.00000 5.4169 -2.6326 2.9768 6.7182 -49.4476 -85.6482 -71.4201 -2.2528 -9.1196 -0.6390 19.3910 -16.8096 -2.5814 -2.2528 -9.1196 -0.6390 -2.3763 -38.8678 20.3798 46.8998 7.8148 14.4857 -3.1724 -26.4911 -13.7196 -4.9023 -1137.9825 -1286.6874 -357.4522 20.6522 -110.6857 -47.3049 7.1914 -15.7347 -1.0338 -377.5351 -385.2219 -290.1208 -0.3860 -33.1091 18.0142 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON LAMSABHI 25-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF174water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0721982 RMSD=1.243e-09 Dipole=-0.9915044,2.4491924,0.0676247 Quadrupole=-4.9556503,10.2880598,-5.3324095,6.9906846,7.5424686,6.9051983 PG=C01 [X(B1F3H14O7)] 0 -0.1929416036 2.4496540905 -0.5089036154 0 -0.0621044042 2.5495733382 0.4933827005 0 0.7524022568 2.4142224356 -0.9282197767 0 -0.552408323 2.7267733624 2.5690156946 0 2.4829455275 -0.2011477727 -0.3570920689 0 1.8470559199 -0.1688057438 0.3737720103 0 -1.1755712388 0.0590175536 -0.6396225997 0 -0.6118353345 1.5291964164 -0.6268527859 0 1.9886336097 -0.6881416811 -1.0560408862 0 -2.0325961406 0.0319772983 -1.08455857 0 0.2043332725 2.4173045948 2.0533288632 0 0.1767699014 1.4478381845 2.1175588196 0 0.2409270603 -3.7296688542 -0.7247996683 0 -0.3885502472 -3.2113122299 -0.1952459327 0 -0.3009038781 -4.3789873691 -1.1903881345 0 2.1463806825 2.2386868098 -1.47769509 0 2.7417189298 2.902093577 -1.1049797364 0 2.3969687708 1.3762961329 -1.0560526321 0 0.7627499254 -1.3786832726 -2.1742146474 0 0.0465670829 -0.8580596908 -1.7618446205 0 0.6441685642 -2.2708668066 -1.7890426901 0 -1.2328994667 -0.5408990619 0.6856119697 0 -2.2298857025 0.0424817035 1.4929801893 0 -1.4788726347 -1.9430185652 0.6173814446 0 0.0388874824 -0.3384987783 1.306045532 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1929,2.4497,-.5089;-.0621,2.5496,.4934;.7524,2.4142,-.9282;-.5524,2.7268,2.569;2.4829,-.2011,-.3571;1.8471,-.1688,.3738;-1.1756,.059,-.6396;-.6118,1.5292,-.6269;1.9886,-.6881,-1.056;-2.0326,.032,-1.0846;.2043,2.4173,2.0533;.1768,1.4478,2.1176;.2409,-3.7297,-.7248;-.3886,-3.2113,-.1952;-.3009,-4.379,-1.1904;2.1464,2.2387,-1.4777;2.7417,2.9021,-1.105;2.397,1.3763,-1.0561;.7628,-1.3787,-2.1742;.0466,-.8581,-1.7618;.6442,-2.2709,-1.789;-1.2329,-.5409,.6856;-2.2299,.0425,1.493;-1.4789,-1.943,.6174;.0389,-.3385,1.306; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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/ CONF174 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 811.6081532865 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) -0.0266960310 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.015717 0.000000 1.034774 1.643987 0.000000 3.111205 2.140105 3.745781 0.000000 3.769638 3.842792 3.187652 5.133050 0.000000 3.434682 3.323971 3.092812 4.354412 0.969311 0.000000 2.588009 2.954044 3.057345 4.219077 3.678621 3.196114 0.000000 1.018148 1.611925 1.653855 3.413400 3.555915 3.151287 1.574607 0.000000 3.860621 4.133889 3.342046 5.591026 0.984904 1.527782 3.277780 3.444304 0.000000 3.092065 3.565253 3.668208 4.775090 4.579702 4.149547 0.966018 2.114171 4.085300 0.000000 2.593050 1.588054 3.031505 0.966624 4.225931 3.493911 3.836358 2.939088 4.742964 4.532105 0.000000 2.835247 1.977076 3.246847 1.539867 3.763177 2.905888 3.370415 2.856626 4.232847 4.139990 0.971983 0.000000 6.198297 6.403490 6.168500 7.291382 4.196703 4.057863 4.045722 5.328458 3.523505 4.410024 6.745711 5.906750 0.000000 5.673022 5.811074 5.786680 6.552011 4.163265 3.818188 3.392923 4.765350 3.571885 3.743353 6.090068 5.232240 0.972298 0.000000 6.863412 7.134218 6.879381 8.042898 5.089061 4.978550 4.556783 5.943138 4.345385 4.739891 7.547619 6.717334 0.965385 1.536703 0.000000 2.540766 2.976442 1.508613 4.888513 2.705886 3.051810 4.060627 2.972384 2.961250 4.742148 4.033805 4.175004 6.310220 6.145978 7.061541 0.000000 3.028571 3.246607 2.055880 4.937636 3.202562 3.523855 4.862592 3.655103 3.668695 5.570643 4.080228 4.367903 7.097800 6.928198 7.891704 0.966154 0.000000 2.856415 3.134385 1.948905 4.864538 1.727503 2.175808 3.830363 3.043106 2.104434 4.629152 3.944566 3.873785 5.552398 5.435647 6.357661 0.992116 1.565025 0.000000 4.282846 4.819508 3.992336 6.409575 2.765429 3.021880 2.859903 3.569254 1.797206 3.315309 5.709070 5.172225 2.810736 2.932633 3.331831 3.935091 4.835766 3.392767 0.000000 3.545165 4.087765 3.449777 5.653862 2.888045 2.877097 1.895794 2.724095 2.073319 2.360890 5.030750 4.514852 3.059310 2.860307 3.583885 3.752306 4.672694 3.318867 0.976737 0.000000 4.962139 5.380049 4.764745 6.738017 3.116941 3.247055 3.171905 4.167579 2.202248 3.600619 6.077518 5.413757 1.850222 2.119230 2.386571 4.763366 5.623805 4.112345 0.978984 1.534240 0.000000 3.384049 3.310398 3.908787 3.832488 3.874296 3.117984 1.455827 2.528553 3.665148 2.025143 3.561918 2.827139 3.785456 2.935974 4.372518 4.881140 5.554999 4.459257 3.586517 2.779869 3.555290 0.000000 3.735125 3.461788 4.514577 3.343233 5.068817 4.233051 2.379043 3.053211 4.982692 2.585100 3.446621 2.856067 5.025195 4.102170 5.520039 5.727123 6.296319 5.448340 4.942054 4.072726 4.937959 1.409311 0.000000 4.713567 4.712323 5.133519 5.145306 4.436183 3.777430 2.383317 3.788951 4.049526 2.665299 4.889534 4.060738 2.819801 1.859499 3.254164 5.917640 6.652446 5.370324 3.624411 3.027345 3.225781 1.425166 2.296281 0.000000 3.334904 3.001930 3.616423 3.367583 2.959444 2.041422 2.327779 2.765469 3.082728 3.184852 2.860115 1.966867 3.957927 3.269501 4.761637 4.339657 4.860018 3.752409 3.703805 3.111584 3.698646 1.429456 2.308121 2.313512 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:2.2928,-.1002,1.1181;2.5385,-.6757,.3181;2.4354,.8832,.8296;2.8366,-2.4303,-.8705;.3962,2.0634,-1.3175;.3614,1.1044,-1.454;-.2618,-.4962,1.2414;1.2915,-.2381,1.241;-.2738,2.2084,-.6103;-.5454,-.8364,2.0999;2.6586,-1.4949,-1.0371;1.7253,-1.4573,-1.3057;-3.5843,1.0059,-.5114;-3.1729,.1343,-.3833;-4.3946,.9783,.0126;2.5351,2.3007,.3229;3.3608,2.4281,-.1622;1.8136,2.2978,-.3581;-1.3644,2.1078,.8146;-.9854,1.249,1.0843;-2.2073,1.8577,.3839;-.6975,-1.3524,.1475;-.2787,-2.6876,.3153;-2.1157,-1.3447,.0072;-.125,-.8381,-1.0571; 0.7660756 0.5945157 0.4128476 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= 1.67D-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= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.072198229183 -860.072198229 1 8.572686341825e+02 -3.662048426549e+03 1.133115624315e+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 7.6389 162.31 0.0443 0.000 51 52 0.68054 51 53 -0.13860 -859.791472458 2 Singlet-A 7.8207 158.53 0.0149 0.000 49 53 0.11532 50 52 0.66610 50 54 0.13986 3 Singlet-A 7.8843 157.26 0.0635 0.000 48 52 -0.19685 49 52 0.62019 49 53 -0.17092 50 52 0.12366 4 Singlet-A 7.9383 156.19 0.0541 0.000 48 52 0.64846 49 52 0.15379 49 53 -0.13223 5 Singlet-A 8.2616 150.07 0.0687 0.000 46 52 0.39429 46 53 0.18861 47 52 0.51752 47 53 0.12179 6 Singlet-A 8.3510 148.47 0.0516 0.000 46 52 0.51555 46 53 0.16077 47 52 -0.40738 47 54 -0.10619 7 Singlet-A 8.4312 147.05 0.0028 0.000 51 52 0.14851 51 53 0.67815 8 Singlet-A 8.5749 144.59 0.0175 0.000 49 52 0.26190 49 53 0.48759 49 57 -0.10637 50 53 -0.35495 9 Singlet-A 8.6774 142.88 0.0227 0.000 50 53 0.27841 51 54 0.61678 10 Singlet-A 8.6884 142.70 0.0053 0.000 49 53 0.34501 50 53 0.51037 51 54 -0.28922 11 Singlet-A 8.7619 141.50 0.0028 0.000 48 53 0.33498 51 55 0.58128 12 Singlet-A 8.7673 141.42 0.0050 0.000 48 53 0.51870 48 54 0.10188 48 55 -0.11634 49 53 -0.15111 51 55 -0.37543 13 Singlet-A 8.8043 140.82 0.0461 0.000 48 53 -0.12196 49 54 0.14040 50 52 -0.15204 50 54 0.63141 14 Singlet-A 8.8922 139.43 0.0427 0.000 45 52 0.68068 15 Singlet-A 8.9208 138.98 0.0089 0.000 45 52 0.10992 48 53 0.25320 48 54 -0.34150 48 55 0.27530 49 54 0.37778 49 55 -0.16106 50 55 0.19110 16 Singlet-A 8.9723 138.19 0.0006 0.000 48 54 0.25466 48 55 0.21498 49 54 -0.27056 49 55 -0.11309 50 55 0.50534 17 Singlet-A 9.0001 137.76 0.0100 0.000 48 54 0.24923 48 55 -0.37302 49 54 0.41452 50 54 -0.11086 50 55 0.28006 18 Singlet-A 9.0232 137.41 0.0008 0.000 48 54 -0.36486 48 55 -0.14862 49 54 -0.16099 49 55 0.44418 50 55 0.29246 19 Singlet-A 9.0750 136.62 0.0199 0.000 44 52 -0.10960 46 52 -0.14802 46 53 0.29326 47 52 -0.16316 47 53 0.45869 47 54 0.16244 48 55 0.10738 49 55 0.20558 20 Singlet-A 9.0953 136.32 0.0047 0.000 44 52 0.29861 46 52 -0.15707 46 53 0.30268 47 53 0.12256 48 54 -0.22556 48 55 -0.29826 49 54 -0.11857 49 55 -0.29788 PT4533.600S Tue Apr 25 14:41:53 2023 -24.65223 -24.64741 -24.64069 -19.17952 -19.14643 -19.13744 -19.13299 -19.12998 -19.12238 -19.11548 -6.86041 -1.20170 -1.16060 -1.15425 -1.08481 -1.03367 -1.02706 -1.02164 -1.01743 -1.00934 -0.99648 -0.58241 -0.57670 -0.57387 -0.55024 -0.54507 -0.54326 -0.53044 -0.52735 -0.51728 -0.50344 -0.49878 -0.44924 -0.43416 -0.42418 -0.41993 -0.41853 -0.41062 -0.40717 -0.40387 -0.40145 -0.38892 -0.38281 -0.37302 -0.36559 -0.34451 -0.33976 -0.33095 -0.32592 -0.32286 -0.31617 -0.00643 0.01765 0.02686 0.02975 0.05928 0.07187 0.08401 0.09205 0.10195 0.11393 0.12392 0.12679 0.13957 0.14214 0.14331 0.14425 0.15672 0.16178 0.16844 0.17519 0.18222 0.18806 0.19380 0.19625 0.20544 0.21248 0.21550 0.23050 0.23217 0.23745 0.24206 0.24442 0.25428 0.25876 0.26401 0.26956 0.27101 0.27757 0.28253 0.28726 0.29373 0.30225 0.30584 0.30964 0.31450 0.31767 0.32562 0.34080 0.34832 0.36459 0.37920 0.38721 0.40128 0.42220 0.43016 0.43233 0.45866 0.47638 0.48185 0.48748 0.50164 0.51275 0.52263 0.52579 0.53879 0.54521 0.54737 0.55162 0.57607 0.58311 0.59087 0.60182 0.61742 0.63026 0.65653 0.65908 0.67763 0.68894 0.69466 0.77909 0.90875 0.93329 0.95141 0.96477 0.97207 0.97955 0.98796 0.98863 1.01640 1.02125 1.03178 1.03701 1.05311 1.06846 1.06941 1.07585 1.08282 1.09883 1.10693 1.11639 1.13437 1.16916 1.19486 1.21101 1.22779 1.23386 1.26130 1.26837 1.28359 1.30158 1.31075 1.32211 1.33325 1.34734 1.35782 1.37058 1.37375 1.38228 1.38959 1.40127 1.40646 1.41686 1.42610 1.43430 1.44481 1.46825 1.47094 1.48447 1.50733 1.51647 1.53125 1.55731 1.56232 1.58868 1.60212 1.61964 1.62775 1.64195 1.64738 1.67695 1.68578 1.71376 1.73313 1.74496 1.77505 1.78389 1.81167 1.85191 1.87279 1.95250 1.98600 2.00514 2.01905 2.03653 2.08911 2.09835 2.13802 2.15447 2.18259 2.23482 2.24535 2.27890 2.28445 2.30045 2.34009 2.38620 2.38973 2.41320 2.46471 2.48495 2.57102 2.61349 2.63960 2.66839 2.68534 2.69896 2.72415 2.73058 2.75163 2.76480 2.79860 2.80933 2.82994 2.88788 3.07613 3.09362 3.09421 3.10168 3.11895 3.13549 3.13729 3.14217 3.15758 3.16179 3.16645 3.18560 3.21896 3.26794 3.29919 3.30608 3.31882 3.32244 3.34858 3.38139 3.47973 3.51462 3.66332 3.68236 3.69964 3.71505 3.77481 3.78118 3.80378 3.81018 3.81907 3.83990 3.84782 3.86598 3.87274 3.88013 3.88921 3.90341 3.90652 3.92813 3.93483 3.95041 3.95898 3.97482 4.09556 4.21713 4.23935 4.36170 4.64613 4.66342 4.96879 4.97808 4.99998 5.03059 5.05151 5.10927 5.18181 5.30925 5.36220 5.37033 5.39319 5.43598 5.47469 5.55632 5.60808 5.63904 5.65074 5.69011 5.69329 5.73329 5.75759 6.32540 6.33361 6.35514 6.41941 6.43111 6.45339 6.51824 6.61834 6.65387 14.55022 49.84985 49.87670 49.88625 49.91315 49.92306 49.95067 49.97484 66.82581 66.84859 66.85768 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 -0.651523 0.486243 0.527265 0.324139 -0.641224 0.295060 -0.795744 0.469100 0.354537 0.330195 -0.633739 0.329309 -0.688586 0.339455 0.324955 -0.731748 0.333279 0.403618 -0.781621 0.389387 0.396067 1.002934 -0.440357 -0.463539 -0.477461 -0.00000 5.4169 -2.6326 2.9768 6.7182 -49.4476 -85.6482 -71.4201 -2.2528 -9.1196 -0.6390 19.3910 -16.8096 -2.5814 -2.2528 -9.1196 -0.6390 -2.3763 -38.8678 20.3798 46.8998 7.8148 14.4857 -3.1724 -26.4911 -13.7196 -4.9023 -1137.9825 -1286.6874 -357.4522 20.6522 -110.6857 -47.3049 7.1914 -15.7347 -1.0338 -377.5351 -385.2219 -290.1208 -0.3860 -33.1091 18.0142 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON LAMSABHI 25-Apr-2023 0 Electronicspectrum 7H2O-BF3/ CONF174 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0721982 RMSD=1.243e-09 PG=C01 [X(B1F3H14O7)] 0 -0.1929416036 2.4496540905 -0.5089036154 0 -0.0621044042 2.5495733382 0.4933827005 0 0.7524022568 2.4142224356 -0.9282197767 0 -0.552408323 2.7267733624 2.5690156946 0 2.4829455275 -0.2011477727 -0.3570920689 0 1.8470559199 -0.1688057438 0.3737720103 0 -1.1755712388 0.0590175536 -0.6396225997 0 -0.6118353345 1.5291964164 -0.6268527859 0 1.9886336097 -0.6881416811 -1.0560408862 0 -2.0325961406 0.0319772983 -1.08455857 0 0.2043332725 2.4173045948 2.0533288632 0 0.1767699014 1.4478381845 2.1175588196 0 0.2409270603 -3.7296688542 -0.7247996683 0 -0.3885502472 -3.2113122299 -0.1952459327 0 -0.3009038781 -4.3789873691 -1.1903881345 0 2.1463806825 2.2386868098 -1.47769509 0 2.7417189298 2.902093577 -1.1049797364 0 2.3969687708 1.3762961329 -1.0560526321 0 0.7627499254 -1.3786832726 -2.1742146474 0 0.0465670829 -0.8580596908 -1.7618446205 0 0.6441685642 -2.2708668066 -1.7890426901 0 -1.2328994667 -0.5408990619 0.6856119697 0 -2.2298857025 0.0424817035 1.4929801893 0 -1.4788726347 -1.9430185652 0.6173814446 0 0.0388874824 -0.3384987783 1.306045532 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1929,2.4497,-.5089;-.0621,2.5496,.4934;.7524,2.4142,-.9282;-.5524,2.7268,2.569;2.4829,-.2011,-.3571;1.8471,-.1688,.3738;-1.1756,.059,-.6396;-.6118,1.5292,-.6269;1.9886,-.6881,-1.056;-2.0326,.032,-1.0846;.2043,2.4173,2.0533;.1768,1.4478,2.1176;.2409,-3.7297,-.7248;-.3886,-3.2113,-.1952;-.3009,-4.379,-1.1904;2.1464,2.2387,-1.4777;2.7417,2.9021,-1.105;2.397,1.3763,-1.0561;.7628,-1.3787,-2.1742;.0466,-.8581,-1.7618;.6442,-2.2709,-1.789;-1.2329,-.5409,.6856;-2.2299,.0425,1.493;-1.4789,-1.943,.6174;.0389,-.3385,1.306; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 7H2O-BF3/ CONF174 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 621 A 555 A 555 792 621 51 51 811.6081532865 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) -0.0266960310 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.015717 0.000000 1.034774 1.643987 0.000000 3.111205 2.140105 3.745781 0.000000 3.769638 3.842792 3.187652 5.133050 0.000000 3.434682 3.323971 3.092812 4.354412 0.969311 0.000000 2.588009 2.954044 3.057345 4.219077 3.678621 3.196114 0.000000 1.018148 1.611925 1.653855 3.413400 3.555915 3.151287 1.574607 0.000000 3.860621 4.133889 3.342046 5.591026 0.984904 1.527782 3.277780 3.444304 0.000000 3.092065 3.565253 3.668208 4.775090 4.579702 4.149547 0.966018 2.114171 4.085300 0.000000 2.593050 1.588054 3.031505 0.966624 4.225931 3.493911 3.836358 2.939088 4.742964 4.532105 0.000000 2.835247 1.977076 3.246847 1.539867 3.763177 2.905888 3.370415 2.856626 4.232847 4.139990 0.971983 0.000000 6.198297 6.403490 6.168500 7.291382 4.196703 4.057863 4.045722 5.328458 3.523505 4.410024 6.745711 5.906750 0.000000 5.673022 5.811074 5.786680 6.552011 4.163265 3.818188 3.392923 4.765350 3.571885 3.743353 6.090068 5.232240 0.972298 0.000000 6.863412 7.134218 6.879381 8.042898 5.089061 4.978550 4.556783 5.943138 4.345385 4.739891 7.547619 6.717334 0.965385 1.536703 0.000000 2.540766 2.976442 1.508613 4.888513 2.705886 3.051810 4.060627 2.972384 2.961250 4.742148 4.033805 4.175004 6.310220 6.145978 7.061541 0.000000 3.028571 3.246607 2.055880 4.937636 3.202562 3.523855 4.862592 3.655103 3.668695 5.570643 4.080228 4.367903 7.097800 6.928198 7.891704 0.966154 0.000000 2.856415 3.134385 1.948905 4.864538 1.727503 2.175808 3.830363 3.043106 2.104434 4.629152 3.944566 3.873785 5.552398 5.435647 6.357661 0.992116 1.565025 0.000000 4.282846 4.819508 3.992336 6.409575 2.765429 3.021880 2.859903 3.569254 1.797206 3.315309 5.709070 5.172225 2.810736 2.932633 3.331831 3.935091 4.835766 3.392767 0.000000 3.545165 4.087765 3.449777 5.653862 2.888045 2.877097 1.895794 2.724095 2.073319 2.360890 5.030750 4.514852 3.059310 2.860307 3.583885 3.752306 4.672694 3.318867 0.976737 0.000000 4.962139 5.380049 4.764745 6.738017 3.116941 3.247055 3.171905 4.167579 2.202248 3.600619 6.077518 5.413757 1.850222 2.119230 2.386571 4.763366 5.623805 4.112345 0.978984 1.534240 0.000000 3.384049 3.310398 3.908787 3.832488 3.874296 3.117984 1.455827 2.528553 3.665148 2.025143 3.561918 2.827139 3.785456 2.935974 4.372518 4.881140 5.554999 4.459257 3.586517 2.779869 3.555290 0.000000 3.735125 3.461788 4.514577 3.343233 5.068817 4.233051 2.379043 3.053211 4.982692 2.585100 3.446621 2.856067 5.025195 4.102170 5.520039 5.727123 6.296319 5.448340 4.942054 4.072726 4.937959 1.409311 0.000000 4.713567 4.712323 5.133519 5.145306 4.436183 3.777430 2.383317 3.788951 4.049526 2.665299 4.889534 4.060738 2.819801 1.859499 3.254164 5.917640 6.652446 5.370324 3.624411 3.027345 3.225781 1.425166 2.296281 0.000000 3.334904 3.001930 3.616423 3.367583 2.959444 2.041422 2.327779 2.765469 3.082728 3.184852 2.860115 1.966867 3.957927 3.269501 4.761637 4.339657 4.860018 3.752409 3.703805 3.111584 3.698646 1.429456 2.308121 2.313512 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:2.2928,-.1002,1.1181;2.5385,-.6757,.3181;2.4354,.8832,.8296;2.8366,-2.4303,-.8705;.3962,2.0634,-1.3175;.3614,1.1044,-1.454;-.2618,-.4962,1.2414;1.2915,-.2381,1.241;-.2738,2.2084,-.6103;-.5454,-.8364,2.0999;2.6586,-1.4949,-1.0371;1.7253,-1.4573,-1.3057;-3.5843,1.0059,-.5114;-3.1729,.1343,-.3833;-4.3946,.9783,.0126;2.5351,2.3007,.3229;3.3608,2.4281,-.1622;1.8136,2.2978,-.3581;-1.3644,2.1078,.8146;-.9854,1.249,1.0843;-2.2073,1.8577,.3839;-.6975,-1.3524,.1475;-.2787,-2.6876,.3153;-2.1157,-1.3447,.0072;-.125,-.8381,-1.0571; 0.7660756 0.5945157 0.4128476 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 555 RedAO= T EigKep= 5.05D-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= 614 614 614 614 614 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.077515407052 -860.112789249160 -0.035273842108 -860.112951732611 -0.000162483451 -860.113105626263 -0.000153893652 -860.113114324882 -0.000008698619 -860.113115219001 -0.000000894119 -860.113115242243 -0.000000023242 -860.113115252435 -0.000000010192 -860.113115252450 -0.000000000014 -860.113115252514 -0.000000000065 -860.113115253 10 8.571514037216e+02 -3.662349518472e+03 1.133493029675e+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. PT1829.600S Tue Apr 25 14:45:43 2023 -24.65025 -24.64560 -24.63876 -19.17891 -19.14606 -19.13715 -19.13096 -19.12970 -19.12211 -19.11529 -6.85026 -1.19799 -1.15769 -1.15119 -1.08366 -1.03241 -1.02585 -1.02006 -1.01544 -1.00791 -0.99516 -0.57916 -0.57545 -0.57261 -0.54880 -0.54297 -0.54199 -0.52851 -0.52597 -0.51539 -0.50062 -0.49591 -0.44839 -0.43323 -0.42362 -0.41954 -0.41749 -0.41055 -0.40679 -0.40360 -0.40124 -0.38826 -0.38239 -0.37219 -0.36455 -0.34465 -0.33981 -0.33040 -0.32605 -0.32299 -0.31631 -0.00687 0.01682 0.02615 0.02893 0.05780 0.06973 0.08200 0.09056 0.09904 0.11155 0.12240 0.12507 0.13815 0.13945 0.14121 0.14177 0.15425 0.15857 0.16508 0.17117 0.17919 0.18281 0.18789 0.19094 0.20189 0.20778 0.21077 0.22193 0.22681 0.22816 0.23747 0.23979 0.24262 0.25317 0.25674 0.26237 0.26583 0.26738 0.27433 0.27936 0.28579 0.29122 0.29673 0.29861 0.30414 0.30765 0.31331 0.32712 0.33567 0.35793 0.37239 0.37685 0.38395 0.39958 0.40809 0.41431 0.42301 0.45054 0.45574 0.45854 0.47189 0.48238 0.48441 0.49580 0.50176 0.50766 0.51782 0.52395 0.53123 0.53411 0.53506 0.54832 0.55658 0.56421 0.57616 0.58102 0.59187 0.60211 0.62278 0.63523 0.63739 0.64634 0.66115 0.66880 0.67840 0.68049 0.69008 0.70227 0.71016 0.72568 0.73665 0.73833 0.74418 0.75848 0.78521 0.79036 0.79849 0.81992 0.82995 0.84474 0.84806 0.86394 0.86901 0.88993 0.89461 0.90730 0.91548 0.92128 0.93382 0.93896 0.95673 0.95897 0.96599 0.98066 0.98504 0.98526 0.99683 1.01128 1.01614 1.02482 1.03020 1.03613 1.03982 1.05699 1.06390 1.07071 1.07716 1.08107 1.10185 1.10448 1.11219 1.12089 1.12952 1.13811 1.14342 1.16055 1.16855 1.17393 1.18254 1.19328 1.19606 1.21343 1.22216 1.23192 1.24163 1.25297 1.26127 1.27320 1.27509 1.28605 1.29724 1.30517 1.31556 1.32933 1.34734 1.34959 1.36171 1.36327 1.37468 1.38455 1.39461 1.39654 1.40160 1.41167 1.42631 1.44905 1.45476 1.46609 1.46773 1.47271 1.48638 1.49610 1.50970 1.51544 1.52764 1.54152 1.56902 1.57235 1.57387 1.60695 1.61089 1.61514 1.62433 1.63627 1.63949 1.65502 1.66784 1.67626 1.70045 1.71397 1.73117 1.74620 1.75332 1.76207 1.78924 1.80220 1.81372 1.85447 1.87410 1.88375 1.90155 1.93610 1.93771 1.96651 1.98282 2.00905 2.03164 2.06648 2.09815 2.12214 2.15174 2.18389 2.19293 2.23464 2.25295 2.26619 2.28611 2.31214 2.32538 2.34339 2.36518 2.39076 2.52586 2.55040 2.61519 2.66906 2.68918 2.72483 2.73603 2.77328 2.77714 2.77895 2.79286 2.79976 2.81986 2.82797 2.85765 2.86289 2.89209 2.90393 2.94342 2.98042 3.05347 3.07771 3.13060 3.13434 3.15715 3.18672 3.19874 3.23101 3.24092 3.26542 3.27523 3.29212 3.31071 3.31490 3.32556 3.34110 3.35391 3.37614 3.38585 3.39548 3.41352 3.42766 3.44375 3.45580 3.47202 3.48777 3.50499 3.50975 3.51279 3.52375 3.55139 3.56447 3.57639 3.59370 3.61119 3.64503 3.67680 3.73586 3.74476 3.81688 3.84049 3.88672 3.91776 3.94856 3.99284 4.01625 4.02136 4.02568 4.07531 4.08687 4.10071 4.12611 4.13908 4.16404 4.17090 4.19080 4.20889 4.22603 4.24468 4.29603 4.29833 4.31143 4.32929 4.35353 4.36499 4.37499 4.43266 4.59325 4.61959 4.63853 4.65734 4.66172 4.67360 4.68189 4.69573 4.70890 4.72179 4.72943 4.74802 4.75652 4.76694 4.78756 4.82690 4.84139 4.85409 4.87316 4.88055 4.88972 4.91679 4.92288 4.93183 4.95004 4.96917 4.98938 5.01433 5.01823 5.03534 5.04049 5.05008 5.06443 5.07644 5.09759 5.11393 5.14991 5.15202 5.15778 5.17739 5.18987 5.19726 5.23084 5.23707 5.26040 5.27405 5.28418 5.29430 5.30709 5.31955 5.33522 5.34975 5.35703 5.36274 5.37916 5.38100 5.40141 5.40942 5.43142 5.44091 5.45222 5.45839 5.47700 5.50480 5.51159 5.53001 5.54230 5.55837 5.58574 5.59206 5.60352 5.61106 5.62596 5.63633 5.64453 5.64785 5.69383 5.72501 5.72864 5.75006 5.76067 5.79840 5.82083 5.84794 5.86520 5.90237 5.92835 5.94624 5.97158 6.10709 6.42729 6.47447 6.49675 6.53032 6.55697 6.60888 6.64677 6.65340 6.65557 6.66363 6.68224 6.70960 6.73472 6.74131 6.75048 6.78216 6.80683 6.86019 6.87819 6.92175 6.93007 6.93602 6.96672 6.97469 7.00537 7.00810 7.02335 7.02997 7.04864 7.06043 7.09129 7.11338 7.11967 7.14804 7.15482 7.24248 7.34048 7.36707 7.39341 7.43544 7.44733 7.65321 8.05258 8.07275 14.35226 14.37195 14.37514 14.37965 14.38377 14.38519 14.39380 14.39864 14.40950 14.41367 14.42239 14.42770 14.43831 14.45838 14.46132 14.46520 14.47423 14.48891 14.49545 14.52142 14.59722 14.66631 14.66812 14.67678 14.68227 14.69260 14.70972 14.85730 14.90564 14.98999 15.03360 15.06355 15.07923 15.08992 15.09474 16.01242 19.33483 19.35251 19.36775 19.37168 19.39103 19.41051 19.41513 19.41926 19.45227 19.48904 19.51141 19.56996 19.58594 19.63211 19.64582 49.97763 50.01184 50.01639 50.05768 50.06022 50.06545 50.17480 66.99194 67.06437 67.07465 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 -0.822633 0.569954 0.629354 0.288207 -0.745030 0.316616 -1.027081 0.619483 0.417840 0.303295 -0.669930 0.354421 -0.740693 0.424584 0.293890 -0.822839 0.299676 0.500657 -0.838549 0.426379 0.412325 1.256412 -0.498615 -0.491000 -0.456724 -0.00000 5.5721 -2.3008 2.9027 6.6909 -49.0163 -84.4204 -70.6583 -2.3956 -8.6517 -0.6414 19.0154 -16.3887 -2.6266 -2.3956 -8.6517 -0.6414 0.9168 -35.2514 19.8862 45.7715 8.5782 13.7631 -2.5434 -25.2185 -13.2178 -4.2353 -1134.8109 -1274.0703 -354.5461 15.9267 -106.9993 -47.0168 7.9360 -14.3972 -2.1919 -373.5752 -380.6340 -286.5069 -0.5705 -31.2897 17.8066 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON LAMSABHI 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF174 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.1131153 RMSD=2.381e-09 Dipole=-0.8616977,2.4873333,0.0101603 Quadrupole=-4.9519643,10.2161,-5.2641357,6.6444635,7.2857712,6.7316821 PG=C01 [X(B1F3H14O7)] 0 -0.1929416036 2.4496540905 -0.5089036154 0 -0.0621044042 2.5495733382 0.4933827005 0 0.7524022568 2.4142224356 -0.9282197767 0 -0.552408323 2.7267733624 2.5690156946 0 2.4829455275 -0.2011477727 -0.3570920689 0 1.8470559199 -0.1688057438 0.3737720103 0 -1.1755712388 0.0590175536 -0.6396225997 0 -0.6118353345 1.5291964164 -0.6268527859 0 1.9886336097 -0.6881416811 -1.0560408862 0 -2.0325961406 0.0319772983 -1.08455857 0 0.2043332725 2.4173045948 2.0533288632 0 0.1767699014 1.4478381845 2.1175588196 0 0.2409270603 -3.7296688542 -0.7247996683 0 -0.3885502472 -3.2113122299 -0.1952459327 0 -0.3009038781 -4.3789873691 -1.1903881345 0 2.1463806825 2.2386868098 -1.47769509 0 2.7417189298 2.902093577 -1.1049797364 0 2.3969687708 1.3762961329 -1.0560526321 0 0.7627499254 -1.3786832726 -2.1742146474 0 0.0465670829 -0.8580596908 -1.7618446205 0 0.6441685642 -2.2708668066 -1.7890426901 0 -1.2328994667 -0.5408990619 0.6856119697 0 -2.2298857025 0.0424817035 1.4929801893 0 -1.4788726347 -1.9430185652 0.6173814446 0 0.0388874824 -0.3384987783 1.306045532