Gaussian 16 GINC-GANDULLAS LAMSABHI Optimization basicity/ CONF3 water EM64L-G16RevC.01 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 23 23 46 46 298 (5D, 7F) 6-311+G(d,p) 63 63 C1[X(BF3H13O6)] C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 163.80260959999998 1 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.1161,-.9293,-.3517;-1.1061,-1.5681,-.1776;-.098,.3757,-.8744;.758,-.8118,.8841;.9335,-1.636,-1.3414;-1.329,1.281,-.0926;2.0894,-1.0482,-1.7617;3.013,.6151,.6115;-.9725,2.0023,3.1882;-3.8159,-.5548,-.2965;3.0039,-.5592,-2.0599;2.791,.0687,-2.7667;-2.0584,1.6668,.445;-1.8097,1.503,1.4422;3.3349,-.0159,-1.2409;-2.9176,1.1238,.2234;-1.4356,1.2329,2.8347;-.7707,.5325,2.8193;3.7381,.7092,-.019;4.4765,.2372,.385;-4.1176,.3442,-.1144;-4.6674,.2621,.6747;1.1084,-2.5534,-1.0968; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141329/Gau-35628.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141329/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/wa #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 basicity/ CONF3 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (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 1 1 1 1 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.39 1.4221 1.3975 1.4653 1.7164 1.3631 0.9654 0.9848 1.079 0.9654 0.9651 0.9656 0.9691 1.0371 1.0408 1.0403 1.467 1.4769 1.4702 0.9658 0.965 0.9652 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 109.593 109.3754 110.7019 108.4814 106.1596 112.4356 115.1261 118.251 112.8381 109.5308 107.9987 106.8359 107.8592 106.5223 106.9168 108.6208 108.8575 104.6974 107.0979 106.7019 104.6902 108.367 106.3766 104.6538 108.7981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 3 5 13 11 13 3 5 13 11 13 6 7 14 15 16 6 7 14 15 16 13 11 17 19 21 13 11 17 19 21 10 8 1 1 1 10 8 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 174.4289 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.8103 178.1552 176.4139 179.0755 172.0497 180.3804 180.2744 178.4375 180.8238 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 2 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 22 46.4485 -72.9095 166.0397 171.5321 -58.8175 52.668 -177.6816 -65.8024 63.848 47.3665 -65.9113 -84.11 31.2246 145.2393 -99.4261 -6.9643 104.603 108.4415 -139.9912 94.3055 -18.1946 -151.3639 96.1361 32.7211 145.0101 -81.7334 30.5556 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 308 A 298 A 464 308 666.1222337637 23 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= 298 RedAO= T EigKep= 1.97D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 35 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00177 0.00224 0.00241 0.00437 0.00698 0.01059 0.01155 0.01872 0.02186 0.02496 0.02620 0.03208 0.03519 0.03736 0.03980 0.04638 0.04753 0.04929 0.05060 0.05600 0.05697 0.05981 0.06929 0.07423 0.07750 0.09198 0.09798 0.10606 0.11263 0.11620 0.11896 0.12572 0.13378 0.13944 0.14406 0.14728 0.15481 0.16164 0.16194 0.17142 0.17928 0.21729 0.25131 0.32401 0.34650 0.36427 0.40008 0.41335 0.41638 0.42974 0.45286 0.49318 0.51798 0.53712 0.54189 0.54379 0.54498 0.54557 0.54889 0.56733 0.58623 0.80445 0.99984 -5.29590568e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.67290 2.68363 2.71993 2.73266 3.43582 2.72949 1.82567 1.85638 1.99111 1.83780 1.82744 1.83915 1.83446 1.95479 1.95748 1.95973 2.85204 2.85457 2.84344 1.83904 1.82707 1.82731 1.91926 1.87709 1.95346 1.88124 1.88015 1.95153 2.05963 2.00263 1.96594 1.93142 1.90218 1.83448 1.89872 1.82571 1.82401 1.86525 1.94910 1.84242 1.75634 1.77860 1.84562 1.94917 1.75520 1.84608 1.95122 2.79974 3.02847 2.99539 2.96849 2.97879 2.82737 3.13979 3.17188 3.09788 3.17278 0.95018 -1.09127 3.08332 3.09843 -0.95390 0.98655 -3.06578 -1.07736 1.15350 0.92618 -0.94765 -1.56398 0.44925 2.49938 -1.77057 0.13176 2.06826 2.13453 -2.21216 1.43438 -0.49555 -2.95768 1.39557 0.69024 2.62344 -1.20151 0.73169 0.00002 0.00001 0.00001 0.00001 -0.00003 0.00001 -0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00002 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -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 0.00001 0.00000 -0.00000 -0.00001 0.00008 0.00011 -0.00011 -0.00012 -0.00071 0.00029 0.00000 0.00002 -0.00012 -0.00002 0.00000 -0.00002 0.00001 0.00010 0.00004 0.00001 -0.00000 -0.00038 -0.00000 -0.00001 0.00000 -0.00000 -0.00005 -0.00001 0.00002 -0.00005 -0.00004 0.00012 0.00005 -0.00024 0.00003 0.00007 -0.00008 0.00010 -0.00002 0.00000 -0.00002 -0.00006 0.00030 -0.00006 -0.00010 0.00018 0.00001 -0.00011 -0.00008 -0.00003 -0.00018 0.00014 -0.00010 -0.00014 0.00024 -0.00018 0.00029 -0.00005 -0.00008 0.00001 0.00004 -0.00001 0.00006 -0.00003 -0.00028 -0.00037 -0.00021 -0.00030 -0.00019 -0.00028 -0.00033 -0.00030 -0.00002 -0.00003 0.00011 0.00009 0.00007 0.00016 0.00008 0.00017 0.00042 0.00048 0.00035 0.00041 -0.00039 -0.00056 -0.00034 -0.00050 0.00000 0.00001 0.00000 0.00005 -0.00043 -0.00001 -0.00000 0.00001 0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00004 0.00006 0.00007 0.00001 0.00000 0.00001 -0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00001 0.00001 0.00008 0.00005 0.00000 0.00001 0.00003 -0.00002 0.00006 -0.00005 0.00002 0.00005 0.00009 0.00000 0.00001 -0.00004 -0.00000 0.00002 0.00017 0.00002 -0.00003 -0.00009 0.00007 -0.00006 0.00004 0.00006 -0.00015 0.00002 -0.00004 -0.00007 -0.00004 -0.00007 0.00007 -0.00007 0.00007 -0.00006 0.00008 0.00033 0.00026 0.00001 0.00004 -0.00009 -0.00006 -0.00017 -0.00016 -0.00011 -0.00010 -0.00019 -0.00022 -0.00020 -0.00023 -0.00019 -0.00020 -0.00025 -0.00026 0.00008 0.00013 -0.00011 -0.00007 -0.00115 0.00028 -0.00000 0.00003 -0.00010 -0.00002 0.00002 -0.00000 0.00001 0.00009 0.00002 -0.00000 0.00004 -0.00031 0.00007 -0.00000 0.00001 0.00001 -0.00005 0.00000 0.00003 -0.00005 -0.00005 0.00011 0.00007 -0.00023 0.00004 0.00015 -0.00003 0.00010 -0.00001 0.00003 -0.00005 -0.00000 0.00025 -0.00005 -0.00005 0.00027 0.00001 -0.00010 -0.00012 -0.00004 -0.00017 0.00031 -0.00008 -0.00017 0.00015 -0.00011 0.00023 -0.00001 -0.00002 -0.00014 0.00005 -0.00005 -0.00001 -0.00008 -0.00035 -0.00030 -0.00028 -0.00023 -0.00025 -0.00020 -0.00001 -0.00004 -0.00001 0.00001 0.00002 0.00003 -0.00010 0.00001 -0.00003 0.00008 0.00023 0.00026 0.00015 0.00019 -0.00059 -0.00077 -0.00059 -0.00076 2.67298 2.68376 2.71983 2.73259 3.43467 2.72977 1.82567 1.85640 1.99101 1.83778 1.82745 1.83915 1.83447 1.95488 1.95750 1.95973 2.85208 2.85425 2.84351 1.83904 1.82708 1.82732 1.91922 1.87710 1.95349 1.88119 1.88010 1.95164 2.05970 2.00240 1.96598 1.93157 1.90215 1.83458 1.89871 1.82574 1.82397 1.86525 1.94934 1.84238 1.75629 1.77886 1.84563 1.94906 1.75508 1.84604 1.95105 2.80005 3.02839 2.99522 2.96863 2.97868 2.82760 3.13978 3.17187 3.09774 3.17283 0.95012 -1.09128 3.08325 3.09808 -0.95420 0.98627 -3.06600 -1.07761 1.15330 0.92617 -0.94769 -1.56399 0.44926 2.49940 -1.77053 0.13166 2.06827 2.13450 -2.21208 1.43461 -0.49529 -2.95752 1.39576 0.68965 2.62268 -1.20210 0.73093 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000008 0.001191 0.000437 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.647938e-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 1 1 1 1 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4144 1.4201 1.4393 1.4461 1.8182 1.4444 0.9661 0.9824 1.0536 0.9725 0.967 0.9732 0.9708 1.0344 1.0359 1.037 1.5092 1.5106 1.5047 0.9732 0.9668 0.967 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 109.9656 107.5496 111.9248 107.7871 107.7246 111.8144 118.008 114.7424 112.64 110.6619 108.9868 105.1079 108.7888 104.6054 104.5084 106.8711 111.675 105.5631 100.6308 101.9061 105.7464 111.679 100.5653 105.7726 111.7965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A26 A27 A28 A29 A30 A31 A32 A33 A34 3 5 13 11 13 3 5 13 11 6 7 14 15 16 6 7 14 15 13 11 17 19 21 13 11 17 19 10 8 1 1 1 10 8 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 160.4132 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.5185 171.6235 170.0817 170.6723 161.9966 179.8967 181.7355 177.4953 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 2 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 54.4412 -62.5252 176.6615 177.5269 -54.6542 56.525 -175.6561 -61.7282 66.0907 53.066 -54.2962 -89.6097 25.7401 143.2042 -101.446 7.5496 118.5027 122.2995 -126.7474 82.1839 -28.3932 -169.4624 79.9605 39.5476 150.3121 -68.8415 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0200888232 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.1161,-.9293,-.3517;-1.1061,-1.5681,-.1776;-.098,.3757,-.8744;.758,-.8118,.8841;.9335,-1.636,-1.3414;-1.329,1.281,-.0926;2.0894,-1.0482,-1.7617;3.013,.6151,.6115;-.9725,2.0023,3.1882;-3.8158,-.5548,-.2965;3.0039,-.5592,-2.0599;2.791,.0687,-2.7667;-2.0584,1.6668,.445;-1.8097,1.503,1.4422;3.3349,-.0159,-1.2409;-2.9176,1.1238,.2234;-1.4356,1.2329,2.8347;-.7707,.5325,2.8193;3.7381,.7092,-.019;4.4765,.2372,.385;-4.1176,.3442,-.1144;-4.6674,.2621,.6747;1.1084,-2.5534,-1.0968; 0.000000 1.390030 0.000000 1.422088 2.297883 0.000000 1.397461 2.274634 2.288050 0.000000 1.465293 2.349322 2.308529 2.379697 0.000000 2.653529 2.859073 1.716402 3.112744 3.897125 0.000000 2.428199 3.604321 2.756783 2.971327 1.363150 4.460583 0.000000 3.421252 4.728239 3.455975 2.682459 3.633903 4.448885 3.041609 0.000000 4.723416 4.908599 4.462627 4.027769 6.114562 3.377989 6.571355 4.944583 0.000000 3.950157 2.895451 3.875804 4.730725 4.981714 3.097736 6.104281 6.987607 5.173642 0.000000 3.375554 4.631768 3.449896 3.711491 2.441726 5.102082 1.079028 2.918108 7.065164 7.044047 0.000000 3.739461 4.956848 3.467277 4.270469 2.896122 5.059223 1.658210 3.429284 7.305114 7.081052 0.969091 0.000000 3.478962 3.429134 2.692678 3.777337 4.801168 0.984773 5.426315 5.182036 2.969366 2.928088 6.070975 6.032086 0.000000 3.583762 3.542677 3.093090 3.501856 5.012726 1.623545 5.654823 4.973708 1.999681 3.358894 6.299920 6.398404 1.040757 0.000000 3.462044 4.823147 3.474625 3.433599 2.898509 4.975251 1.699449 1.983164 6.499572 7.232966 1.037107 1.622092 5.895915 5.997817 0.000000 3.708040 3.269318 3.116833 4.206301 4.989608 1.627334 5.807604 5.965082 3.653156 1.973459 6.565856 6.530135 1.040305 1.690218 6.522073 0.000000 4.151629 4.126495 4.034974 3.577315 5.593124 2.929623 6.225406 5.011437 0.965090 4.320449 6.846749 7.113059 2.507444 1.467009 6.397465 3.004613 0.000000 3.602601 3.675137 3.757724 2.808746 4.991843 3.057972 5.627120 4.381538 1.528791 4.490440 6.264694 6.641148 2.929615 1.979415 5.800173 3.420260 0.965829 0.000000 3.989254 5.355146 3.944447 3.465564 3.887691 5.099794 2.973805 0.965432 5.843660 7.663978 2.512623 2.976092 5.893357 5.791689 1.476927 6.673015 5.931656 5.330687 0.000000 4.573491 5.894216 4.746775 3.895807 4.363746 5.917932 3.458175 1.528351 6.376982 8.357953 2.963208 3.578076 6.689751 6.499009 2.002697 7.448871 6.476511 5.791912 0.965025 0.000000 4.427459 3.567882 4.090868 5.109223 5.562416 2.941775 6.571075 7.172567 4.852585 0.965602 7.437524 7.405376 2.510410 3.015266 7.545758 1.470239 4.084133 4.454656 7.864704 8.609262 0.000000 5.035366 4.093725 4.826128 5.534582 6.248016 3.573740 7.301174 7.688796 4.795643 1.528278 8.185442 8.216373 2.971997 3.208612 8.233097 2.001965 4.006622 4.456143 8.445898 9.148548 0.965235 0.000000 2.043830 2.592239 3.175638 2.660774 0.965424 4.653156 1.915762 4.072449 6.591341 5.374281 2.915000 3.534833 5.496854 5.605018 3.378894 5.610071 6.021959 5.328175 4.326823 4.618192 6.055719 6.665167 0.000000 BF3H13O6(1+) 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.3856,-.6936,.5043;-.6966,-1.369,1.0564;.1121,-.3865,-.857;.5871,.5035,1.1966;1.5789,-1.544,.4987;-1.4399,.2832,-1.1554;2.6834,-1.1016,-.1665;2.5246,1.9306,.0113;-2.2383,3.2283,.2936;-3.3754,-1.813,.0512;3.5425,-.7125,-.6908;3.4473,-.9361,-1.6289;-2.3553,.6461,-1.1678;-2.3983,1.3663,-.4176;3.5046,.3203,-.6046;-2.9941,-.1352,-.9153;-2.4258,2.357,.6639;-1.6742,2.1689,1.2405;3.3786,1.7793,-.4128;4.03,2.0572,.2428;-3.8738,-1.2593,-.5631;-4.6146,-.9235,-.0433;1.8315,-1.8411,1.3819; 1.1931439 0.4587746 0.3946946 -24.65609 -24.64330 -24.64273 -19.18569 -19.18484 -19.16017 -19.15968 -19.15908 -19.13699 -6.85768 -1.20798 -1.16504 -1.15736 -1.09152 -1.08883 -1.05078 -1.04673 -1.04338 -1.02180 -0.59625 -0.58596 -0.58437 -0.58205 -0.57274 -0.55934 -0.55857 -0.55818 -0.53456 -0.50769 -0.50501 -0.45670 -0.45147 -0.42864 -0.42804 -0.42272 -0.42101 -0.41164 -0.40629 -0.39561 -0.39347 -0.37379 -0.36822 -0.35722 -0.35492 -0.35313 -0.33593 -0.01174 0.00793 0.01701 0.02855 0.04910 0.06945 0.07902 0.09032 0.10640 0.11473 0.11889 0.12687 0.13019 0.13405 0.14450 0.14472 0.14882 0.16028 0.16122 0.17243 0.17962 0.18206 0.18431 0.18834 0.19319 0.19791 0.20710 0.21387 0.22232 0.22642 0.24094 0.25184 0.26247 0.26840 0.26924 0.28040 0.28307 0.28613 0.29352 0.30051 0.30638 0.31040 0.32956 0.33620 0.34014 0.34629 0.35217 0.35993 0.37017 0.40391 0.41126 0.41705 0.43523 0.44949 0.47729 0.48162 0.48754 0.48967 0.50083 0.50622 0.50795 0.52612 0.53388 0.54682 0.55105 0.57034 0.57909 0.59862 0.60254 0.62314 0.63325 0.65416 0.67196 0.74178 0.88047 0.91329 0.91732 0.92493 0.93697 0.95259 0.96584 0.96804 0.98110 0.99723 0.99863 1.00330 1.01905 1.02381 1.03297 1.05066 1.05861 1.08041 1.09015 1.15959 1.16872 1.19059 1.20294 1.22487 1.22692 1.25095 1.27560 1.29446 1.29883 1.30095 1.32646 1.35191 1.37358 1.38571 1.38984 1.40491 1.41906 1.42434 1.42820 1.44978 1.46356 1.47193 1.48109 1.48987 1.51295 1.52021 1.54588 1.56509 1.58706 1.59992 1.62005 1.63221 1.64491 1.65338 1.66859 1.69094 1.72492 1.73719 1.80445 1.82244 1.84183 1.87141 1.91064 1.94871 1.95213 1.97252 1.97962 1.99471 2.01488 2.02115 2.03006 2.06340 2.08080 2.13977 2.17408 2.23931 2.25652 2.30399 2.30579 2.34363 2.34704 2.39669 2.47613 2.56510 2.56902 2.57910 2.59046 2.59430 2.63031 2.65081 2.66814 2.73683 2.78422 2.78825 2.82688 2.83579 3.08963 3.10874 3.12876 3.13457 3.16266 3.16631 3.17410 3.19542 3.25051 3.26704 3.27356 3.27946 3.28700 3.28900 3.29480 3.30317 3.48423 3.48525 3.50143 3.63046 3.67727 3.68216 3.77213 3.79425 3.80283 3.80988 3.82744 3.83059 3.83693 3.84935 3.86094 3.86547 3.86779 3.88018 3.88428 3.91354 3.91657 3.96134 3.97845 4.10065 4.23680 4.26607 4.38298 4.64572 4.66475 4.93467 4.94478 4.95607 5.00662 5.09784 5.13239 5.25163 5.31836 5.35745 5.39200 5.51952 5.57806 5.58205 5.58659 5.68965 5.70875 5.80057 5.86231 6.29643 6.31004 6.36854 6.41737 6.42685 6.46947 6.55099 6.58416 6.63253 14.56104 49.83849 49.84198 49.86875 49.88266 49.89559 49.92781 66.82447 66.84079 66.84418 1-A. 1.5792 4.7461 0.6611 5.0454 -0.8851 -39.4770 -58.0551 0.0158 -3.8606 2.3384 31.9206 -6.6713 -25.2494 0.0158 -3.8606 2.3384 -0.5665 59.2316 -0.5847 -5.2329 8.9465 17.2808 28.9139 -8.7636 17.2903 22.1054 -1285.9797 -492.4947 -272.6864 195.0255 -84.7887 -55.5780 15.8083 -36.6190 8.4736 -350.7541 -379.7068 -154.4588 8.7683 22.8667 -38.7193 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.119,-.8527,-.6034;-1.3831,-1.4736,-.4724;-.2721,.4475,-1.1537;.4329,-.7086,.7181;.7613,-1.5988,-1.475;-1.4068,1.5987,-.3214;2.0517,-.989,-1.6967;2.1129,.3015,.8284;-.0746,1.8783,2.732;-3.0802,-.7332,-.0406;2.9824,-.4979,-1.7492;2.9718,.12,-2.4978;-2.0379,1.8525,.3873;-1.527,1.6699,1.2697;3.0513,.0439,-.8708;-2.7949,1.1463,.3262;-.7188,1.2109,2.4588;-.1978,.4944,2.056;2.919,.7158,.4757;3.6314,.4564,1.0758;-3.7226,-.0212,.1254;-4.1775,-.2632,.9437;.862,-2.52,-1.2017; 0.000000 1.414439 0.000000 1.420116 2.321446 0.000000 1.439326 2.302181 2.310238 0.000000 1.446060 2.370477 2.314780 2.389481 0.000000 2.783416 3.076113 1.818156 3.128692 4.031778 0.000000 2.434281 3.678538 2.785333 2.920685 1.444387 4.533058 0.000000 2.891981 4.130962 3.104556 1.963421 3.277692 3.923407 2.836381 0.000000 4.311049 4.818210 4.145475 3.317447 5.521504 3.343059 5.688185 3.300783 0.000000 3.016557 1.901228 3.243208 3.594114 4.190856 2.883908 5.398527 5.365986 4.851877 0.000000 3.325289 4.651894 3.440978 3.554159 2.494138 5.069503 1.053649 2.835287 5.922202 6.303167 0.000000 3.753344 5.060319 3.526509 4.180221 2.981086 5.108310 1.648665 3.439995 6.302508 6.587240 0.970752 0.000000 3.461473 3.497225 2.732591 3.573990 4.818170 0.982353 5.398317 4.453031 3.058220 2.820485 5.940799 6.035068 0.000000 3.443072 3.596849 2.990367 3.130951 4.842920 1.597248 5.355025 3.913598 2.071484 3.147132 5.843650 6.069165 1.035856 0.000000 3.305461 4.703757 3.359709 3.153848 2.882337 4.753248 1.657821 1.958005 5.110302 6.236005 1.034429 1.630721 5.545566 5.309021 0.000000 3.467031 3.081298 3.007154 3.743310 4.839996 1.597159 5.669255 5.005206 3.704524 1.936048 6.355150 6.502471 1.037047 1.664929 6.068369 0.000000 3.741048 4.029812 3.719264 2.835680 5.055640 2.890220 5.457434 3.391784 0.967037 3.949988 5.858902 6.275199 2.538249 1.509234 5.163466 2.976917 0.000000 2.982170 3.416226 3.210908 1.906575 4.215304 2.886709 4.619870 2.623639 1.545066 3.769745 5.057436 5.560800 2.831037 1.940817 4.395998 3.187758 0.973178 0.000000 3.585278 4.919392 3.593090 2.875516 3.717304 4.486376 2.894479 0.972521 3.924738 6.193254 2.535225 3.033029 5.086356 4.616016 1.510572 5.732021 4.172734 3.501491 0.000000 4.312632 5.591654 4.495313 3.422820 4.355199 5.351634 3.503062 1.546262 4.300996 6.906975 3.051619 3.649438 5.879086 5.302701 2.072591 6.506469 4.626683 3.952773 0.966843 0.000000 3.769434 2.817807 3.709731 4.253447 5.015486 2.861295 6.131823 5.886571 4.869352 0.973234 6.978484 7.191382 2.533306 2.998394 6.847060 1.504686 3.998192 4.051855 6.691578 7.430509 0.000000 4.383216 3.358410 4.489615 4.637342 5.659071 3.569912 6.804508 6.316782 4.961688 1.547203 7.653209 7.943727 3.060011 3.296796 7.459352 2.068725 4.053531 4.201155 7.179013 7.843088 0.966973 0.000000 2.024846 2.582093 3.177114 2.674052 0.966103 4.783905 2.001092 3.694105 5.974569 4.481213 2.980709 3.619467 5.482022 5.419428 3.387649 5.398902 5.460531 4.563113 4.185107 4.659964 5.387340 5.923852 0.000000 BF3H13O6(1+) 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.2599,-.9014,.261;-.8682,-1.6097,.7368;.0496,-.5026,-1.0856;.3915,.2905,1.0571;1.4594,-1.7081,.299;-1.4477,.455,-1.4685;2.6394,-1.062,-.2266;1.7809,1.5491,.4737;-1.0807,3.193,.4143;-2.7176,-1.3742,.364;3.4522,-.488,-.5733;3.546,-.6192,-1.5305;-2.2838,.9121,-1.2297;-2.0145,1.5749,-.4806;3.1829,.495,-.3965;-2.8646,.1763,-.7861;-1.5026,2.3697,.6958;-.7778,1.7953,.9989;2.5718,1.8244,-.0208;3.1229,2.3047,.612;-3.4908,-1.0068,-.099;-4.1074,-.7345,.5943;1.6334,-2.0747,1.1758; 1.1960505 0.5931801 0.4727093 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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 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= 298 RedAO= T EigKep= 1.86D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 6.21287913e-01 1.86726123e+00 2.60115370e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 0.004797806 -0.002912558 -0.005754420 -0.010520243 -0.004293162 0.001611917 -0.001238485 0.007242589 -0.002972257 0.005509427 0.001145886 0.008046890 0.000422258 -0.001872457 -0.001143042 -0.000169061 -0.000142517 -0.000408560 -0.000762948 0.000322245 0.000996076 -0.003272895 0.000047832 0.001752079 0.000642463 0.002660416 0.001715307 0.000820125 -0.002587223 -0.001594729 0.001621164 0.000985348 -0.001291150 0.000494163 0.000756319 -0.000959505 0.000614288 0.000231537 -0.000528916 -0.000608862 0.000250448 -0.002681330 -0.001058369 -0.001453110 -0.001840949 0.001898165 0.001775281 0.000861120 -0.000386744 -0.000358215 0.001442417 0.001124198 -0.002731221 -0.000057714 0.001192667 0.001685004 0.000322518 0.002817633 -0.000649979 0.001000790 -0.000876517 -0.000048744 -0.001137926 -0.002362033 0.000391981 0.002113875 -0.000698198 -0.000445699 0.000507509 0.010520243 0.002593336 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -784.018673804871 -784.018674326430 -0.000000521559 -784.018674326755 -0.000000000325 -784.018674332932 -0.000000006177 -784.018674333009 -0.000000000077 -784.018674333035 -0.000000000026 -784.018674333 6 7.814115022693e+02 -3.239069708028e+03 9.763009892510e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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) PT14116.700S Wed Jun 28 13:10:06 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 B F F F O H H H H H O H O H H H O H O H O H H 0.984623 -0.438789 -0.454277 -0.446737 -0.815580 0.383820 0.579739 0.340553 0.340787 0.336804 -0.630757 0.355632 -0.670550 0.540150 0.536382 0.556356 -0.623263 0.344855 -0.621711 0.340191 -0.613601 0.336525 0.338846 1.00000 -24.65958 -24.65884 -24.65574 -19.19718 -19.19573 -19.15430 -19.15328 -19.15292 -19.14009 -6.87099 -1.21248 -1.17045 -1.16749 -1.09982 -1.09856 -1.04202 -1.04099 -1.03713 -1.02594 -0.59914 -0.59704 -0.58555 -0.58462 -0.57847 -0.56058 -0.55751 -0.55629 -0.53900 -0.51410 -0.50891 -0.45757 -0.45254 -0.43769 -0.43321 -0.42652 -0.41693 -0.41606 -0.41177 -0.40101 -0.39962 -0.38512 -0.37741 -0.35299 -0.35194 -0.34952 -0.34133 -0.01126 0.01291 0.01844 0.02976 0.05807 0.07160 0.08115 0.09009 0.10974 0.11362 0.12460 0.13214 0.13435 0.14015 0.14494 0.14998 0.15882 0.16148 0.17250 0.17545 0.18199 0.18550 0.18581 0.19633 0.19937 0.21023 0.21507 0.21900 0.22727 0.23701 0.24829 0.25093 0.25870 0.26531 0.26916 0.27606 0.27858 0.28425 0.28694 0.30375 0.31186 0.32043 0.33322 0.34034 0.34316 0.36172 0.36462 0.36843 0.38196 0.40339 0.42438 0.45706 0.46416 0.47578 0.47825 0.48732 0.49443 0.50058 0.50756 0.51869 0.52196 0.53015 0.53366 0.54160 0.54935 0.56075 0.59170 0.61488 0.62445 0.63149 0.65874 0.66820 0.67563 0.76504 0.88462 0.91608 0.92728 0.93131 0.95008 0.96044 0.97231 0.97619 0.98936 0.99854 1.01959 1.02197 1.03451 1.04518 1.05692 1.06708 1.07917 1.08925 1.09409 1.17572 1.18340 1.18856 1.20835 1.22390 1.24093 1.25010 1.29036 1.30368 1.30626 1.32678 1.33871 1.35627 1.36028 1.36546 1.39481 1.40043 1.41171 1.42320 1.43425 1.43840 1.44424 1.46447 1.47627 1.48891 1.49845 1.54548 1.56305 1.58173 1.59402 1.60575 1.62122 1.62415 1.64265 1.64655 1.70301 1.71651 1.72877 1.75260 1.79398 1.81250 1.82824 1.86081 1.92838 1.94500 1.98465 1.99022 1.99727 2.00945 2.03837 2.04445 2.09700 2.13968 2.16927 2.20172 2.20618 2.22007 2.26451 2.29301 2.34133 2.35854 2.38289 2.41408 2.42792 2.56477 2.58870 2.60378 2.63110 2.66270 2.68297 2.69299 2.71228 2.74130 2.76714 2.78287 2.80389 2.87275 3.10352 3.11181 3.11340 3.12433 3.12907 3.13430 3.16483 3.19840 3.21119 3.25599 3.26060 3.27870 3.28278 3.29138 3.31966 3.32292 3.45545 3.47498 3.50972 3.64634 3.68298 3.69018 3.76685 3.79036 3.79732 3.80454 3.81762 3.82477 3.83135 3.83652 3.84715 3.85241 3.86440 3.88323 3.89369 3.90314 3.91245 3.93870 3.95993 4.08202 4.20284 4.22516 4.35857 4.64065 4.66053 4.94941 4.95540 4.95788 5.01219 5.09654 5.15919 5.25287 5.33368 5.35044 5.38306 5.52040 5.59123 5.60085 5.61546 5.63515 5.65618 5.71772 5.76437 6.29388 6.33642 6.38628 6.43119 6.48634 6.50325 6.59754 6.60476 6.63797 14.53437 49.83127 49.84287 49.87446 49.87854 49.89783 49.94103 66.81971 66.83677 66.84417 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 B F F F O H H H H H O H O H H H O H O H O H H 1.064301 -0.475902 -0.457513 -0.502451 -0.767532 0.372955 0.550514 0.340566 0.341101 0.343985 -0.576270 0.368467 -0.565221 0.512092 0.520749 0.508107 -0.659677 0.356500 -0.650882 0.346567 -0.638318 0.336349 0.331513 1.00000 1.91067050e+00 1.91146427e+00 4.03051363e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.8564 4.8585 1.0245 6.9454 -17.1456 -46.5591 -54.8996 -0.3249 -5.4234 0.1867 22.3892 -7.0243 -15.3648 -0.3249 -5.4234 0.1867 34.2181 51.0368 -4.8847 24.8568 9.6620 9.0913 24.6299 -8.7836 17.6886 19.9333 -1155.0316 -575.7139 -233.3807 67.2971 -183.1870 -4.0414 6.2734 -28.6560 -1.7513 -354.8577 -242.9220 -154.7501 11.3013 41.2705 -0.9754 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.0186743 3.787E-9 1.7E-5 13.7279381,-9.1881875,-4.5397506,-0.4503229,-8.5316302,3.7450447 C01 [X(B1F3H13O6)] 2.4404182 0.6009976 1.072366 0.000005735 0.000001663 0.000003387 -0.000018769 -0.000004243 0.000000558 -0.000009405 0.000017732 0.000013814 0.000001654 0.000003317 0.000010399 0.000011842 -0.000035592 0.000015731 0.000014575 -0.000010193 -0.000034920 0.000028713 0.000001816 0.000020572 -0.000006562 0.000003623 0.000022349 -0.000001009 0.000028582 -0.000008975 0.000007762 0.000005792 -0.000015634 -0.000007126 -0.000039356 0.000017939 0.000021186 -0.000020612 0.000018109 0.000014849 0.000004880 -0.000015609 -0.000003784 0.000024870 -0.000023583 0.000013339 0.000000181 0.000026863 0.000010615 0.000008673 -0.000036528 -0.000028412 0.000005269 -0.000008300 -0.000006607 0.000006115 -0.000003926 -0.000012907 -0.000021528 0.000006164 -0.000000604 -0.000008197 0.000026303 -0.000016684 0.000023579 -0.000030751 -0.000010232 0.000014012 -0.000020161 -0.000008172 -0.000010384 0.000016199 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.119,-.8527,-.6034;-1.3831,-1.4736,-.4724;-.2721,.4475,-1.1537;.4329,-.7086,.7181;.7613,-1.5988,-1.475;-1.4068,1.5987,-.3214;2.0517,-.989,-1.6967;2.1129,.3015,.8284;-.0746,1.8783,2.732;-3.0802,-.7332,-.0406;2.9824,-.4979,-1.7492;2.9718,.12,-2.4978;-2.0379,1.8525,.3873;-1.527,1.6699,1.2697;3.0513,.0439,-.8708;-2.7949,1.1463,.3262;-.7188,1.2109,2.4588;-.1978,.4944,2.056;2.919,.7158,.4757;3.6314,.4564,1.0758;-3.7226,-.0212,.1254;-4.1775,-.2632,.9437;.862,-2.52,-1.2017; Gaussian 16 GINC-GANDULLAS LAMSABHI Optimization basicity/ CONF3 water EM64L-G16RevC.01 63 C1[X(BF3H13O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.119,-.8527,-.6034;-1.3831,-1.4736,-.4724;-.2721,.4475,-1.1537;.4329,-.7086,.7181;.7613,-1.5988,-1.475;-1.4068,1.5987,-.3214;2.0517,-.989,-1.6967;2.1129,.3015,.8284;-.0746,1.8783,2.732;-3.0802,-.7332,-.0406;2.9824,-.4979,-1.7492;2.9718,.12,-2.4978;-2.0379,1.8525,.3873;-1.527,1.6699,1.2697;3.0513,.0439,-.8708;-2.7949,1.1463,.3262;-.7188,1.2109,2.4588;-.1978,.4944,2.056;2.919,.7158,.4757;3.6314,.4564,1.0758;-3.7226,-.0212,.1254;-4.1775,-.2632,.9437;.862,-2.52,-1.2017; Optimization basicity/ CONF3 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 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 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/water/CONF3/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 1 1 1 1 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4144 1.4201 1.4393 1.4461 1.8182 1.4444 0.9661 0.9824 1.0536 0.9725 0.967 0.9732 0.9708 1.0344 1.0359 1.037 1.5092 1.5106 1.5047 0.9732 0.9668 0.967 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 109.9656 107.5496 111.9248 107.7871 107.7246 111.8144 118.008 114.7424 112.64 110.6619 108.9868 105.1079 108.7888 104.6054 104.5084 106.8711 111.675 105.5631 100.6308 101.9061 105.7464 111.679 100.5653 105.7726 111.7965 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 3 5 13 11 13 3 5 13 11 13 6 7 14 15 16 6 7 14 15 16 13 11 17 19 21 13 11 17 19 21 10 8 1 1 1 10 8 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 160.4132 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.5185 171.6235 170.0817 170.6723 161.9966 179.8967 181.7355 177.4953 181.7867 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 2 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 22 54.4412 -62.5252 176.6615 177.5269 -54.6542 56.525 -175.6561 -61.7282 66.0907 53.066 -54.2962 -89.6097 25.7401 143.2042 -101.446 7.5496 118.5027 122.2995 -126.7474 82.1839 -28.3932 -169.4624 79.9605 39.5476 150.3121 -68.8415 41.9229 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00120 0.00157 0.00188 0.00232 0.00291 0.00624 0.00699 0.00739 0.00976 0.01156 0.01530 0.01933 0.02081 0.02172 0.02294 0.02526 0.02548 0.02681 0.02911 0.03211 0.03501 0.03926 0.04033 0.04447 0.04564 0.04662 0.05171 0.05275 0.05320 0.05697 0.06198 0.07249 0.07534 0.08176 0.08402 0.08618 0.08781 0.09171 0.09929 0.10325 0.13705 0.15526 0.18413 0.22620 0.26869 0.27800 0.30574 0.33389 0.34395 0.34912 0.38419 0.44242 0.45557 0.48398 0.49434 0.50796 0.50891 0.52104 0.52126 0.52226 0.52314 0.55373 0.85539 Angle between quadratic step and forces= 66.25 degrees. 1 2 0.00077942 0.00000097 0.00000031 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.67290 2.68363 2.71993 2.73266 3.43582 2.72949 1.82567 1.85638 1.99111 1.83780 1.82744 1.83915 1.83446 1.95479 1.95748 1.95973 2.85204 2.85457 2.84344 1.83904 1.82707 1.82731 1.91926 1.87709 1.95346 1.88124 1.88015 1.95153 2.05963 2.00263 1.96594 1.93142 1.90218 1.83448 1.89872 1.82571 1.82401 1.86525 1.94910 1.84242 1.75634 1.77860 1.84562 1.94917 1.75520 1.84608 1.95122 2.79974 3.02847 2.99539 2.96849 2.97879 2.82737 3.13979 3.17188 3.09788 3.17278 0.95018 -1.09127 3.08332 3.09843 -0.95390 0.98655 -3.06578 -1.07736 1.15350 0.92618 -0.94765 -1.56398 0.44925 2.49938 -1.77057 0.13176 2.06826 2.13453 -2.21216 1.43438 -0.49555 -2.95768 1.39557 0.69024 2.62344 -1.20151 0.73169 0.00002 0.00001 0.00001 0.00001 -0.00003 0.00001 -0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00002 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -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 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00025 -0.00000 -0.00013 -0.00392 0.00136 -0.00002 0.00014 -0.00050 0.00001 0.00003 0.00002 0.00001 0.00027 -0.00015 -0.00014 0.00062 -0.00088 0.00060 0.00000 0.00001 0.00002 -0.00010 0.00002 0.00014 -0.00014 -0.00004 0.00012 -0.00008 -0.00016 0.00008 0.00055 0.00002 -0.00004 0.00007 -0.00003 -0.00009 0.00007 -0.00021 -0.00006 -0.00007 0.00056 0.00004 0.00002 -0.00040 -0.00009 -0.00001 0.00156 -0.00026 -0.00057 0.00001 -0.00016 0.00075 0.00007 -0.00002 -0.00022 -0.00005 -0.00066 -0.00055 -0.00058 -0.00050 0.00020 -0.00044 0.00027 -0.00030 0.00040 0.00068 0.00047 -0.00010 -0.00010 -0.00050 -0.00050 -0.00011 0.00020 -0.00003 0.00028 0.00037 0.00064 0.00016 0.00043 -0.00117 -0.00153 -0.00110 -0.00145 0.00004 0.00025 -0.00000 -0.00013 -0.00392 0.00136 -0.00002 0.00014 -0.00050 0.00001 0.00003 0.00002 0.00001 0.00027 -0.00015 -0.00014 0.00062 -0.00088 0.00060 0.00000 0.00001 0.00002 -0.00010 0.00002 0.00014 -0.00014 -0.00004 0.00012 -0.00008 -0.00016 0.00007 0.00055 0.00002 -0.00004 0.00007 -0.00003 -0.00009 0.00007 -0.00021 -0.00006 -0.00007 0.00056 0.00004 0.00002 -0.00040 -0.00009 -0.00001 0.00156 -0.00026 -0.00057 0.00001 -0.00016 0.00075 0.00007 -0.00002 -0.00022 -0.00005 -0.00066 -0.00055 -0.00058 -0.00050 0.00020 -0.00044 0.00027 -0.00030 0.00040 0.00068 0.00047 -0.00010 -0.00010 -0.00050 -0.00050 -0.00011 0.00020 -0.00003 0.00028 0.00037 0.00064 0.00016 0.00043 -0.00117 -0.00153 -0.00110 -0.00145 2.67294 2.68388 2.71993 2.73253 3.43190 2.73085 1.82565 1.85652 1.99061 1.83780 1.82747 1.83916 1.83447 1.95505 1.95734 1.95960 2.85266 2.85369 2.84404 1.83905 1.82708 1.82733 1.91916 1.87711 1.95359 1.88109 1.88011 1.95165 2.05955 2.00247 1.96601 1.93196 1.90220 1.83444 1.89879 1.82568 1.82393 1.86532 1.94888 1.84236 1.75627 1.77916 1.84567 1.94918 1.75479 1.84599 1.95120 2.80130 3.02821 2.99483 2.96850 2.97863 2.82812 3.13986 3.17186 3.09766 3.17273 0.94951 -1.09182 3.08274 3.09793 -0.95369 0.98611 -3.06551 -1.07766 1.15390 0.92686 -0.94718 -1.56408 0.44915 2.49889 -1.77106 0.13166 2.06847 2.13450 -2.21188 1.43475 -0.49491 -2.95751 1.39601 0.68906 2.62191 -1.20261 0.73024 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000008 0.003371 0.000780 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.216645e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 697.3506771540 23 23 23 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) -0.0227503821 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.414439 0.000000 1.420116 2.321446 0.000000 1.439326 2.302181 2.310238 0.000000 1.446060 2.370477 2.314780 2.389481 0.000000 2.783416 3.076113 1.818156 3.128692 4.031778 0.000000 2.434281 3.678538 2.785333 2.920685 1.444387 4.533058 0.000000 2.891981 4.130962 3.104556 1.963421 3.277692 3.923407 2.836381 0.000000 4.311049 4.818210 4.145475 3.317447 5.521504 3.343059 5.688185 3.300783 0.000000 3.016557 1.901228 3.243208 3.594114 4.190856 2.883908 5.398527 5.365986 4.851877 0.000000 3.325289 4.651894 3.440978 3.554159 2.494138 5.069503 1.053649 2.835287 5.922202 6.303167 0.000000 3.753344 5.060319 3.526509 4.180221 2.981086 5.108310 1.648665 3.439995 6.302508 6.587240 0.970752 0.000000 3.461473 3.497225 2.732591 3.573990 4.818170 0.982353 5.398317 4.453031 3.058220 2.820485 5.940799 6.035068 0.000000 3.443072 3.596849 2.990367 3.130951 4.842920 1.597248 5.355025 3.913598 2.071484 3.147132 5.843650 6.069165 1.035856 0.000000 3.305461 4.703757 3.359709 3.153848 2.882337 4.753248 1.657821 1.958005 5.110302 6.236005 1.034429 1.630721 5.545566 5.309021 0.000000 3.467031 3.081298 3.007154 3.743310 4.839996 1.597159 5.669255 5.005206 3.704524 1.936048 6.355150 6.502471 1.037047 1.664929 6.068369 0.000000 3.741048 4.029812 3.719264 2.835680 5.055640 2.890220 5.457434 3.391784 0.967037 3.949988 5.858902 6.275199 2.538249 1.509234 5.163466 2.976917 0.000000 2.982170 3.416226 3.210908 1.906575 4.215304 2.886709 4.619870 2.623639 1.545066 3.769745 5.057436 5.560800 2.831037 1.940817 4.395998 3.187758 0.973178 0.000000 3.585278 4.919392 3.593090 2.875516 3.717304 4.486376 2.894479 0.972521 3.924738 6.193254 2.535225 3.033029 5.086356 4.616016 1.510572 5.732021 4.172734 3.501491 0.000000 4.312632 5.591654 4.495313 3.422820 4.355199 5.351634 3.503062 1.546262 4.300996 6.906975 3.051619 3.649438 5.879086 5.302701 2.072591 6.506469 4.626683 3.952773 0.966843 0.000000 3.769434 2.817807 3.709731 4.253447 5.015486 2.861295 6.131823 5.886571 4.869352 0.973234 6.978484 7.191382 2.533306 2.998394 6.847060 1.504686 3.998192 4.051855 6.691578 7.430509 0.000000 4.383216 3.358410 4.489615 4.637342 5.659071 3.569912 6.804508 6.316782 4.961688 1.547203 7.653209 7.943727 3.060011 3.296796 7.459352 2.068725 4.053531 4.201155 7.179013 7.843088 0.966973 0.000000 2.024846 2.582093 3.177114 2.674052 0.966103 4.783905 2.001092 3.694105 5.974569 4.481213 2.980709 3.619467 5.482022 5.419428 3.387649 5.398902 5.460531 4.563113 4.185107 4.659964 5.387340 5.923852 0.000000 BF3H13O6(1+) 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.2599,-.9014,.261;-.8682,-1.6097,.7368;.0496,-.5026,-1.0856;.3915,.2905,1.0571;1.4594,-1.7081,.299;-1.4477,.455,-1.4685;2.6394,-1.062,-.2266;1.7809,1.5491,.4737;-1.0807,3.193,.4143;-2.7176,-1.3742,.364;3.4522,-.488,-.5733;3.546,-.6192,-1.5305;-2.2838,.9121,-1.2297;-2.0145,1.5749,-.4806;3.1829,.495,-.3965;-2.8646,.1763,-.7861;-1.5026,2.3697,.6958;-.7778,1.7953,.9989;2.5718,1.8244,-.0208;3.1229,2.3047,.612;-3.4908,-1.0068,-.099;-4.1074,-.7345,.5943;1.6334,-2.0747,1.1758; 1.1960505 0.5931801 0.4727093 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= 298 RedAO= T EigKep= 1.86D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.018674333033 -784.018674333 1 7.814115030052e+02 -3.239069698585e+03 9.763009790713e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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. 7163 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1007182259. 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= 44551 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 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.61D-14 1.39D-09 XBig12= 2.90D+01 9.40D-01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.61D-14 1.39D-09 XBig12= 1.93D+00 1.64D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.79D-02 1.71D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 4.64D-05 6.12D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 8.52D-08 2.30D-05. 45 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 1.06D-10 8.96D-07. 6 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 8.93D-14 3.97D-08. 2 vectors produced by pass 7 Test12= 1.61D-14 1.39D-09 XBig12= 1.16D-16 2.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 398 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 80.392 2.177 81.813 -2.163 0.327 74.311 76.195 1.836 76.915 -2.217 -0.094 72.568 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3173.200S Wed Jun 28 13:16:51 2023 -24.65958 -24.65884 -24.65574 -19.19718 -19.19573 -19.15430 -19.15328 -19.15292 -19.14009 -6.87099 -1.21248 -1.17045 -1.16749 -1.09982 -1.09856 -1.04202 -1.04099 -1.03713 -1.02594 -0.59914 -0.59704 -0.58555 -0.58462 -0.57847 -0.56058 -0.55751 -0.55629 -0.53900 -0.51410 -0.50891 -0.45757 -0.45254 -0.43769 -0.43321 -0.42652 -0.41693 -0.41606 -0.41177 -0.40101 -0.39962 -0.38512 -0.37741 -0.35299 -0.35194 -0.34952 -0.34133 -0.01126 0.01291 0.01844 0.02976 0.05807 0.07160 0.08115 0.09009 0.10974 0.11362 0.12460 0.13214 0.13435 0.14015 0.14494 0.14998 0.15882 0.16148 0.17250 0.17545 0.18199 0.18550 0.18581 0.19633 0.19937 0.21023 0.21507 0.21900 0.22727 0.23701 0.24829 0.25093 0.25870 0.26531 0.26916 0.27606 0.27858 0.28425 0.28694 0.30375 0.31186 0.32043 0.33322 0.34034 0.34316 0.36172 0.36462 0.36843 0.38196 0.40339 0.42438 0.45706 0.46416 0.47578 0.47825 0.48732 0.49443 0.50058 0.50756 0.51869 0.52196 0.53015 0.53366 0.54160 0.54935 0.56075 0.59170 0.61488 0.62445 0.63149 0.65874 0.66820 0.67563 0.76503 0.88462 0.91608 0.92728 0.93131 0.95008 0.96044 0.97231 0.97619 0.98936 0.99854 1.01959 1.02197 1.03451 1.04518 1.05692 1.06708 1.07917 1.08925 1.09409 1.17572 1.18340 1.18856 1.20835 1.22390 1.24092 1.25010 1.29036 1.30368 1.30626 1.32678 1.33871 1.35627 1.36028 1.36546 1.39481 1.40043 1.41171 1.42320 1.43425 1.43840 1.44424 1.46447 1.47627 1.48891 1.49845 1.54548 1.56305 1.58173 1.59402 1.60575 1.62122 1.62415 1.64265 1.64655 1.70301 1.71651 1.72877 1.75260 1.79398 1.81250 1.82824 1.86081 1.92838 1.94500 1.98465 1.99022 1.99727 2.00945 2.03837 2.04445 2.09700 2.13968 2.16927 2.20172 2.20618 2.22007 2.26451 2.29301 2.34133 2.35854 2.38289 2.41408 2.42792 2.56477 2.58870 2.60378 2.63110 2.66270 2.68297 2.69299 2.71228 2.74130 2.76714 2.78287 2.80389 2.87275 3.10352 3.11181 3.11340 3.12433 3.12907 3.13430 3.16483 3.19840 3.21119 3.25599 3.26060 3.27870 3.28278 3.29138 3.31966 3.32292 3.45545 3.47498 3.50972 3.64634 3.68298 3.69018 3.76685 3.79036 3.79732 3.80454 3.81762 3.82477 3.83135 3.83652 3.84715 3.85241 3.86440 3.88323 3.89369 3.90314 3.91245 3.93870 3.95993 4.08202 4.20284 4.22516 4.35857 4.64065 4.66053 4.94941 4.95540 4.95788 5.01219 5.09654 5.15919 5.25287 5.33368 5.35044 5.38306 5.52040 5.59123 5.60085 5.61546 5.63515 5.65618 5.71772 5.76437 6.29388 6.33642 6.38628 6.43119 6.48634 6.50325 6.59754 6.60476 6.63797 14.53437 49.83127 49.84287 49.87446 49.87854 49.89783 49.94103 66.81971 66.83677 66.84417 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 B F F F O H H H H H O H O H H H O H O H O H H 1.064300 -0.475902 -0.457513 -0.502451 -0.767532 0.372955 0.550514 0.340566 0.341101 0.343985 -0.576270 0.368467 -0.565221 0.512092 0.520749 0.508107 -0.659677 0.356500 -0.650882 0.346567 -0.638318 0.336349 0.331513 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 1.064300 -0.475902 -0.457513 -0.502451 -0.436020 0.863460 0.827934 0.037924 0.036251 0.042015 1.00000 1.91067070e+00 1.91146450e+00 4.03051352e-01 8.03922859e+01 2.17720342e+00 8.18130339e+01 -2.16332862e+00 3.27366942e-01 7.43114804e+01 -20.6441 -0.0009 -0.0006 -0.0003 11.1003 24.5882 29.1453 40.1088 50.1955 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 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.0186743 1.289E-9 1.7E-5 0.1723864 0.1906887 -783.8279857 -783.8270415 -783.8930846 13.7279382,-9.1881868,-4.5397514,-0.4503228,-8.5316304,3.7450447 C01 [X(B1F3H13O6)] 2.4404184 0.6009978 1.0723661 2.4255768 -0.0309714 -0.0653662 -0.1185621 2.2512056 0.1190727 -0.0622504 0.1265969 2.3291837 -1.4014269 -0.2097036 0.1188345 -0.2113281 -0.7295679 -0.0013335 0.1330302 -0.0011897 -0.6057148 -0.6946552 0.1684912 0.0352201 0.2178921 -1.2455752 0.1471833 0.0223508 0.1660824 -0.7124108 -0.8242971 -0.0548166 -0.2041661 -0.0435961 -0.7003393 -0.1953638 -0.2084315 -0.2202448 -1.3184485 -1.5255136 -0.0092901 0.2847874 0.0110484 -1.047805 -0.2414486 0.3203165 -0.2447926 -1.0025055 0.5740378 -0.1640999 -0.1686252 -0.1230805 0.5474672 0.056012 -0.1965418 0.1077451 0.5694768 1.5331958 0.5918914 -0.1960959 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-0.000039374 0.000017927 0.000021185 -0.000020610 0.000018105 0.000014849 0.000004869 -0.000015602 -0.000003793 0.000024874 -0.000023600 0.000013339 0.000000194 0.000026882 0.000010631 0.000008688 -0.000036527 -0.000028421 0.000005267 -0.000008289 -0.000006601 0.000006108 -0.000003936 -0.000012906 -0.000021546 0.000006171 -0.000000618 -0.000008191 0.000026293 -0.000016690 0.000023583 -0.000030763 -0.000010236 0.000014010 -0.000020150 -0.000008169 -0.000010399 0.000016203 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.119,-.8527,-.6034;-1.3831,-1.4736,-.4724;-.2721,.4475,-1.1537;.4329,-.7086,.7181;.7613,-1.5988,-1.475;-1.4068,1.5987,-.3214;2.0517,-.989,-1.6967;2.1129,.3015,.8284;-.0746,1.8783,2.732;-3.0802,-.7332,-.0406;2.9824,-.4979,-1.7492;2.9718,.12,-2.4978;-2.0379,1.8525,.3873;-1.527,1.6699,1.2697;3.0513,.0439,-.8708;-2.7949,1.1463,.3262;-.7188,1.2109,2.4588;-.1978,.4944,2.056;2.919,.7158,.4757;3.6314,.4564,1.0758;-3.7226,-.0212,.1254;-4.1775,-.2632,.9437;.862,-2.52,-1.2017; Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.119,-.8527,-.6034;-1.3831,-1.4736,-.4724;-.2721,.4475,-1.1537;.4329,-.7086,.7181;.7613,-1.5988,-1.475;-1.4068,1.5987,-.3214;2.0517,-.989,-1.6967;2.1129,.3015,.8284;-.0746,1.8783,2.732;-3.0802,-.7332,-.0406;2.9824,-.4979,-1.7492;2.9718,.12,-2.4978;-2.0379,1.8525,.3873;-1.527,1.6699,1.2697;3.0513,.0439,-.8708;-2.7949,1.1463,.3262;-.7188,1.2109,2.4588;-.1978,.4944,2.056;2.919,.7158,.4757;3.6314,.4564,1.0758;-3.7226,-.0212,.1254;-4.1775,-.2632,.9437;.862,-2.52,-1.2017; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #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 basicity/ CONF3 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 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 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 697.3506771540 23 23 23 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) -0.0227503821 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.414439 0.000000 1.420116 2.321446 0.000000 1.439326 2.302181 2.310238 0.000000 1.446060 2.370477 2.314780 2.389481 0.000000 2.783416 3.076113 1.818156 3.128692 4.031778 0.000000 2.434281 3.678538 2.785333 2.920685 1.444387 4.533058 0.000000 2.891981 4.130962 3.104556 1.963421 3.277692 3.923407 2.836381 0.000000 4.311049 4.818210 4.145475 3.317447 5.521504 3.343059 5.688185 3.300783 0.000000 3.016557 1.901228 3.243208 3.594114 4.190856 2.883908 5.398527 5.365986 4.851877 0.000000 3.325289 4.651894 3.440978 3.554159 2.494138 5.069503 1.053649 2.835287 5.922202 6.303167 0.000000 3.753344 5.060319 3.526509 4.180221 2.981086 5.108310 1.648665 3.439995 6.302508 6.587240 0.970752 0.000000 3.461473 3.497225 2.732591 3.573990 4.818170 0.982353 5.398317 4.453031 3.058220 2.820485 5.940799 6.035068 0.000000 3.443072 3.596849 2.990367 3.130951 4.842920 1.597248 5.355025 3.913598 2.071484 3.147132 5.843650 6.069165 1.035856 0.000000 3.305461 4.703757 3.359709 3.153848 2.882337 4.753248 1.657821 1.958005 5.110302 6.236005 1.034429 1.630721 5.545566 5.309021 0.000000 3.467031 3.081298 3.007154 3.743310 4.839996 1.597159 5.669255 5.005206 3.704524 1.936048 6.355150 6.502471 1.037047 1.664929 6.068369 0.000000 3.741048 4.029812 3.719264 2.835680 5.055640 2.890220 5.457434 3.391784 0.967037 3.949988 5.858902 6.275199 2.538249 1.509234 5.163466 2.976917 0.000000 2.982170 3.416226 3.210908 1.906575 4.215304 2.886709 4.619870 2.623639 1.545066 3.769745 5.057436 5.560800 2.831037 1.940817 4.395998 3.187758 0.973178 0.000000 3.585278 4.919392 3.593090 2.875516 3.717304 4.486376 2.894479 0.972521 3.924738 6.193254 2.535225 3.033029 5.086356 4.616016 1.510572 5.732021 4.172734 3.501491 0.000000 4.312632 5.591654 4.495313 3.422820 4.355199 5.351634 3.503062 1.546262 4.300996 6.906975 3.051619 3.649438 5.879086 5.302701 2.072591 6.506469 4.626683 3.952773 0.966843 0.000000 3.769434 2.817807 3.709731 4.253447 5.015486 2.861295 6.131823 5.886571 4.869352 0.973234 6.978484 7.191382 2.533306 2.998394 6.847060 1.504686 3.998192 4.051855 6.691578 7.430509 0.000000 4.383216 3.358410 4.489615 4.637342 5.659071 3.569912 6.804508 6.316782 4.961688 1.547203 7.653209 7.943727 3.060011 3.296796 7.459352 2.068725 4.053531 4.201155 7.179013 7.843088 0.966973 0.000000 2.024846 2.582093 3.177114 2.674052 0.966103 4.783905 2.001092 3.694105 5.974569 4.481213 2.980709 3.619467 5.482022 5.419428 3.387649 5.398902 5.460531 4.563113 4.185107 4.659964 5.387340 5.923852 0.000000 BF3H13O6(1+) 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.2599,-.9014,.261;-.8682,-1.6097,.7368;.0496,-.5026,-1.0856;.3915,.2905,1.0571;1.4594,-1.7081,.299;-1.4477,.455,-1.4685;2.6394,-1.062,-.2266;1.7809,1.5491,.4737;-1.0807,3.193,.4143;-2.7176,-1.3742,.364;3.4522,-.488,-.5733;3.546,-.6192,-1.5305;-2.2838,.9121,-1.2297;-2.0145,1.5749,-.4806;3.1829,.495,-.3965;-2.8646,.1763,-.7861;-1.5026,2.3697,.6958;-.7778,1.7953,.9989;2.5718,1.8244,-.0208;3.1229,2.3047,.612;-3.4908,-1.0068,-.099;-4.1074,-.7345,.5943;1.6334,-2.0747,1.1758; 1.1960505 0.5931801 0.4727093 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= 298 RedAO= T EigKep= 1.86D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.018674333042 -784.018674333 1 7.814115028675e+02 -3.239069701015e+03 9.763009816390e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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. PT63.500S Wed Jun 28 13:17:00 2023 -24.65958 -24.65885 -24.65574 -19.19718 -19.19573 -19.15430 -19.15328 -19.15292 -19.14009 -6.87099 -1.21248 -1.17045 -1.16749 -1.09982 -1.09856 -1.04202 -1.04099 -1.03713 -1.02594 -0.59914 -0.59704 -0.58555 -0.58462 -0.57847 -0.56058 -0.55751 -0.55629 -0.53900 -0.51410 -0.50891 -0.45757 -0.45254 -0.43769 -0.43321 -0.42652 -0.41693 -0.41606 -0.41177 -0.40101 -0.39962 -0.38512 -0.37741 -0.35299 -0.35194 -0.34952 -0.34133 -0.01126 0.01291 0.01844 0.02976 0.05807 0.07160 0.08115 0.09009 0.10974 0.11362 0.12460 0.13214 0.13435 0.14015 0.14494 0.14998 0.15882 0.16148 0.17250 0.17545 0.18199 0.18550 0.18581 0.19633 0.19937 0.21023 0.21507 0.21900 0.22727 0.23701 0.24829 0.25093 0.25870 0.26531 0.26916 0.27606 0.27858 0.28425 0.28694 0.30375 0.31186 0.32043 0.33322 0.34034 0.34316 0.36172 0.36462 0.36843 0.38196 0.40339 0.42438 0.45706 0.46416 0.47578 0.47825 0.48732 0.49443 0.50058 0.50756 0.51869 0.52196 0.53015 0.53366 0.54160 0.54935 0.56075 0.59170 0.61488 0.62445 0.63149 0.65874 0.66820 0.67563 0.76504 0.88462 0.91608 0.92728 0.93131 0.95008 0.96044 0.97231 0.97619 0.98936 0.99854 1.01959 1.02197 1.03451 1.04518 1.05692 1.06708 1.07917 1.08925 1.09409 1.17572 1.18340 1.18856 1.20835 1.22390 1.24093 1.25010 1.29036 1.30368 1.30626 1.32678 1.33871 1.35627 1.36028 1.36546 1.39481 1.40043 1.41171 1.42320 1.43425 1.43840 1.44424 1.46447 1.47627 1.48891 1.49845 1.54548 1.56305 1.58173 1.59402 1.60575 1.62122 1.62415 1.64265 1.64655 1.70301 1.71651 1.72877 1.75260 1.79398 1.81250 1.82824 1.86081 1.92838 1.94500 1.98465 1.99022 1.99727 2.00945 2.03837 2.04445 2.09700 2.13968 2.16927 2.20172 2.20618 2.22007 2.26451 2.29301 2.34133 2.35854 2.38289 2.41408 2.42792 2.56477 2.58870 2.60378 2.63110 2.66270 2.68297 2.69299 2.71228 2.74130 2.76714 2.78287 2.80389 2.87275 3.10352 3.11181 3.11340 3.12433 3.12907 3.13430 3.16483 3.19840 3.21119 3.25599 3.26060 3.27870 3.28278 3.29138 3.31966 3.32292 3.45545 3.47498 3.50972 3.64635 3.68298 3.69018 3.76685 3.79036 3.79732 3.80454 3.81762 3.82477 3.83135 3.83652 3.84715 3.85241 3.86440 3.88323 3.89369 3.90314 3.91245 3.93870 3.95993 4.08202 4.20284 4.22516 4.35857 4.64065 4.66053 4.94941 4.95540 4.95788 5.01219 5.09654 5.15919 5.25287 5.33368 5.35044 5.38306 5.52040 5.59123 5.60085 5.61546 5.63515 5.65618 5.71772 5.76437 6.29388 6.33642 6.38628 6.43119 6.48634 6.50325 6.59754 6.60476 6.63797 14.53437 49.83127 49.84287 49.87446 49.87854 49.89783 49.94103 66.81971 66.83677 66.84417 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 B F F F O H H H H H O H O H H H O H O H O H H 1.064300 -0.475902 -0.457513 -0.502451 -0.767532 0.372955 0.550514 0.340566 0.341101 0.343985 -0.576270 0.368467 -0.565221 0.512092 0.520749 0.508107 -0.659677 0.356500 -0.650882 0.346567 -0.638318 0.336349 0.331513 1.00000 4.8564 4.8585 1.0245 6.9454 -17.1456 -46.5591 -54.8996 -0.3249 -5.4234 0.1867 22.3892 -7.0243 -15.3648 -0.3249 -5.4234 0.1867 34.2181 51.0368 -4.8847 24.8568 9.6620 9.0913 24.6299 -8.7836 17.6886 19.9333 -1155.0316 -575.7139 -233.3807 67.2971 -183.1870 -4.0414 6.2734 -28.6560 -1.7513 -354.8576 -242.9220 -154.7501 11.3013 41.2705 -0.9754 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS LAMSABHI 28-Jun-2023 0 Wavefunction basicity/CONF3 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0186743 RMSD=1.249e-09 Dipole=2.4404181,0.6009976,1.0723659 Quadrupole=13.7279385,-9.188188,-4.5397504,-0.450323,-8.5316301,3.7450452 PG=C01 [X(B1F3H13O6)] 0 -0.1189988315 -0.852701221 -0.603422994 0 -1.383100872 -1.4735924706 -0.4723568862 0 -0.272088128 0.4474714096 -1.1537361373 0 0.4328713086 -0.708631852 0.7180698921 0 0.7612568023 -1.5987985069 -1.4749613667 0 -1.4067819079 1.598723013 -0.3214014282 0 2.0516738688 -0.9889689335 -1.6967362777 0 2.112920119 0.3014650326 0.8283556003 0 -0.0745523449 1.8782976207 2.7319652804 0 -3.0801733356 -0.7331926722 -0.0405922209 0 2.9824390867 -0.4979475035 -1.7491880959 0 2.9717769646 0.1200281852 -2.4977549656 0 -2.0379050173 1.8524776166 0.3873360306 0 -1.5269597375 1.6699370646 1.269725791 0 3.0512738913 0.0439488482 -0.8707504248 0 -2.7948583869 1.1462526812 0.3262335647 0 -0.7188230277 1.2108625907 2.4588235992 0 -0.1977536304 0.4944342206 2.0559678382 0 2.9190199808 0.7157716708 0.475722833 0 3.6313720697 0.4564135638 1.0757831411 0 -3.7226165677 -0.0212330936 0.1254343621 0 -4.1775136457 -0.2632279158 0.9436911898 0 0.8619787388 -2.5199595291 -1.2016991348 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.119,-.8527,-.6034;-1.3831,-1.4736,-.4724;-.2721,.4475,-1.1537;.4329,-.7086,.7181;.7613,-1.5988,-1.475;-1.4068,1.5987,-.3214;2.0517,-.989,-1.6967;2.1129,.3015,.8284;-.0746,1.8783,2.732;-3.0802,-.7332,-.0406;2.9824,-.4979,-1.7492;2.9718,.12,-2.4978;-2.0379,1.8525,.3873;-1.527,1.6699,1.2697;3.0513,.0439,-.8708;-2.7949,1.1463,.3262;-.7188,1.2109,2.4588;-.1978,.4944,2.056;2.919,.7158,.4757;3.6314,.4564,1.0758;-3.7226,-.0212,.1254;-4.1775,-.2632,.9437;.862,-2.52,-1.2017; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=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=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ CONF3 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 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 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 697.3506771540 23 23 23 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) -0.0227503821 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.414439 0.000000 1.420116 2.321446 0.000000 1.439326 2.302181 2.310238 0.000000 1.446060 2.370477 2.314780 2.389481 0.000000 2.783416 3.076113 1.818156 3.128692 4.031778 0.000000 2.434281 3.678538 2.785333 2.920685 1.444387 4.533058 0.000000 2.891981 4.130962 3.104556 1.963421 3.277692 3.923407 2.836381 0.000000 4.311049 4.818210 4.145475 3.317447 5.521504 3.343059 5.688185 3.300783 0.000000 3.016557 1.901228 3.243208 3.594114 4.190856 2.883908 5.398527 5.365986 4.851877 0.000000 3.325289 4.651894 3.440978 3.554159 2.494138 5.069503 1.053649 2.835287 5.922202 6.303167 0.000000 3.753344 5.060319 3.526509 4.180221 2.981086 5.108310 1.648665 3.439995 6.302508 6.587240 0.970752 0.000000 3.461473 3.497225 2.732591 3.573990 4.818170 0.982353 5.398317 4.453031 3.058220 2.820485 5.940799 6.035068 0.000000 3.443072 3.596849 2.990367 3.130951 4.842920 1.597248 5.355025 3.913598 2.071484 3.147132 5.843650 6.069165 1.035856 0.000000 3.305461 4.703757 3.359709 3.153848 2.882337 4.753248 1.657821 1.958005 5.110302 6.236005 1.034429 1.630721 5.545566 5.309021 0.000000 3.467031 3.081298 3.007154 3.743310 4.839996 1.597159 5.669255 5.005206 3.704524 1.936048 6.355150 6.502471 1.037047 1.664929 6.068369 0.000000 3.741048 4.029812 3.719264 2.835680 5.055640 2.890220 5.457434 3.391784 0.967037 3.949988 5.858902 6.275199 2.538249 1.509234 5.163466 2.976917 0.000000 2.982170 3.416226 3.210908 1.906575 4.215304 2.886709 4.619870 2.623639 1.545066 3.769745 5.057436 5.560800 2.831037 1.940817 4.395998 3.187758 0.973178 0.000000 3.585278 4.919392 3.593090 2.875516 3.717304 4.486376 2.894479 0.972521 3.924738 6.193254 2.535225 3.033029 5.086356 4.616016 1.510572 5.732021 4.172734 3.501491 0.000000 4.312632 5.591654 4.495313 3.422820 4.355199 5.351634 3.503062 1.546262 4.300996 6.906975 3.051619 3.649438 5.879086 5.302701 2.072591 6.506469 4.626683 3.952773 0.966843 0.000000 3.769434 2.817807 3.709731 4.253447 5.015486 2.861295 6.131823 5.886571 4.869352 0.973234 6.978484 7.191382 2.533306 2.998394 6.847060 1.504686 3.998192 4.051855 6.691578 7.430509 0.000000 4.383216 3.358410 4.489615 4.637342 5.659071 3.569912 6.804508 6.316782 4.961688 1.547203 7.653209 7.943727 3.060011 3.296796 7.459352 2.068725 4.053531 4.201155 7.179013 7.843088 0.966973 0.000000 2.024846 2.582093 3.177114 2.674052 0.966103 4.783905 2.001092 3.694105 5.974569 4.481213 2.980709 3.619467 5.482022 5.419428 3.387649 5.398902 5.460531 4.563113 4.185107 4.659964 5.387340 5.923852 0.000000 BF3H13O6(1+) 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.2599,-.9014,.261;-.8682,-1.6097,.7368;.0496,-.5026,-1.0856;.3915,.2905,1.0571;1.4594,-1.7081,.299;-1.4477,.455,-1.4685;2.6394,-1.062,-.2266;1.7809,1.5491,.4737;-1.0807,3.193,.4143;-2.7176,-1.3742,.364;3.4522,-.488,-.5733;3.546,-.6192,-1.5305;-2.2838,.9121,-1.2297;-2.0145,1.5749,-.4806;3.1829,.495,-.3965;-2.8646,.1763,-.7861;-1.5026,2.3697,.6958;-.7778,1.7953,.9989;2.5718,1.8244,-.0208;3.1229,2.3047,.612;-3.4908,-1.0068,-.099;-4.1074,-.7345,.5943;1.6334,-2.0747,1.1758; 1.1960505 0.5931801 0.4727093 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= 298 RedAO= T EigKep= 1.86D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.018674333042 -784.018674333 1 7.814115028675e+02 -3.239069701015e+03 9.763009816390e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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. PT975.700S Wed Jun 28 13:19:19 2023 -24.65958 -24.65885 -24.65574 -19.19718 -19.19573 -19.15430 -19.15328 -19.15292 -19.14009 -6.87099 -1.21248 -1.17045 -1.16749 -1.09982 -1.09856 -1.04202 -1.04099 -1.03713 -1.02594 -0.59914 -0.59704 -0.58555 -0.58462 -0.57847 -0.56058 -0.55751 -0.55629 -0.53900 -0.51410 -0.50891 -0.45757 -0.45254 -0.43769 -0.43321 -0.42652 -0.41693 -0.41606 -0.41177 -0.40101 -0.39962 -0.38512 -0.37741 -0.35299 -0.35194 -0.34952 -0.34133 -0.01126 0.01291 0.01844 0.02976 0.05807 0.07160 0.08115 0.09009 0.10974 0.11362 0.12460 0.13214 0.13435 0.14015 0.14494 0.14998 0.15882 0.16148 0.17250 0.17545 0.18199 0.18550 0.18581 0.19633 0.19937 0.21023 0.21507 0.21900 0.22727 0.23701 0.24829 0.25093 0.25870 0.26531 0.26916 0.27606 0.27858 0.28425 0.28694 0.30375 0.31186 0.32043 0.33322 0.34034 0.34316 0.36172 0.36462 0.36843 0.38196 0.40339 0.42438 0.45706 0.46416 0.47578 0.47825 0.48732 0.49443 0.50058 0.50756 0.51869 0.52196 0.53015 0.53366 0.54160 0.54935 0.56075 0.59170 0.61488 0.62445 0.63149 0.65874 0.66820 0.67563 0.76504 0.88462 0.91608 0.92728 0.93131 0.95008 0.96044 0.97231 0.97619 0.98936 0.99854 1.01959 1.02197 1.03451 1.04518 1.05692 1.06708 1.07917 1.08925 1.09409 1.17572 1.18340 1.18856 1.20835 1.22390 1.24093 1.25010 1.29036 1.30368 1.30626 1.32678 1.33871 1.35627 1.36028 1.36546 1.39481 1.40043 1.41171 1.42320 1.43425 1.43840 1.44424 1.46447 1.47627 1.48891 1.49845 1.54548 1.56305 1.58173 1.59402 1.60575 1.62122 1.62415 1.64265 1.64655 1.70301 1.71651 1.72877 1.75260 1.79398 1.81250 1.82824 1.86081 1.92838 1.94500 1.98465 1.99022 1.99727 2.00945 2.03837 2.04445 2.09700 2.13968 2.16927 2.20172 2.20618 2.22007 2.26451 2.29301 2.34133 2.35854 2.38289 2.41408 2.42792 2.56477 2.58870 2.60378 2.63110 2.66270 2.68297 2.69299 2.71228 2.74130 2.76714 2.78287 2.80389 2.87275 3.10352 3.11181 3.11340 3.12433 3.12907 3.13430 3.16483 3.19840 3.21119 3.25599 3.26060 3.27870 3.28278 3.29138 3.31966 3.32292 3.45545 3.47498 3.50972 3.64635 3.68298 3.69018 3.76685 3.79036 3.79732 3.80454 3.81762 3.82477 3.83135 3.83652 3.84715 3.85241 3.86440 3.88323 3.89369 3.90314 3.91245 3.93870 3.95993 4.08202 4.20284 4.22516 4.35857 4.64065 4.66053 4.94941 4.95540 4.95788 5.01219 5.09654 5.15919 5.25287 5.33368 5.35044 5.38306 5.52040 5.59123 5.60085 5.61546 5.63515 5.65618 5.71772 5.76437 6.29388 6.33642 6.38628 6.43119 6.48634 6.50325 6.59754 6.60476 6.63797 14.53437 49.83127 49.84287 49.87446 49.87854 49.89783 49.94103 66.81971 66.83677 66.84417 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 B F F F O H H H H H O H O H H H O H O H O H H 1.064300 -0.475902 -0.457513 -0.502451 -0.767532 0.372955 0.550514 0.340566 0.341101 0.343985 -0.576270 0.368467 -0.565221 0.512092 0.520749 0.508107 -0.659677 0.356500 -0.650882 0.346567 -0.638318 0.336349 0.331513 1.00000 4.8564 4.8585 1.0245 6.9454 -17.1456 -46.5591 -54.8996 -0.3249 -5.4234 0.1867 22.3892 -7.0243 -15.3648 -0.3249 -5.4234 0.1867 34.2181 51.0368 -4.8847 24.8568 9.6620 9.0913 24.6299 -8.7836 17.6886 19.9333 -1155.0316 -575.7139 -233.3807 67.2971 -183.1870 -4.0414 6.2734 -28.6560 -1.7513 -354.8576 -242.9220 -154.7501 11.3013 41.2705 -0.9754 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF3 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0186743 RMSD=1.249e-09 Dipole=2.4404181,0.6009976,1.0723659 Quadrupole=13.7279385,-9.188188,-4.5397504,-0.450323,-8.5316301,3.7450452 PG=C01 [X(B1F3H13O6)] 0 -0.1189988315 -0.852701221 -0.603422994 0 -1.383100872 -1.4735924706 -0.4723568862 0 -0.272088128 0.4474714096 -1.1537361373 0 0.4328713086 -0.708631852 0.7180698921 0 0.7612568023 -1.5987985069 -1.4749613667 0 -1.4067819079 1.598723013 -0.3214014282 0 2.0516738688 -0.9889689335 -1.6967362777 0 2.112920119 0.3014650326 0.8283556003 0 -0.0745523449 1.8782976207 2.7319652804 0 -3.0801733356 -0.7331926722 -0.0405922209 0 2.9824390867 -0.4979475035 -1.7491880959 0 2.9717769646 0.1200281852 -2.4977549656 0 -2.0379050173 1.8524776166 0.3873360306 0 -1.5269597375 1.6699370646 1.269725791 0 3.0512738913 0.0439488482 -0.8707504248 0 -2.7948583869 1.1462526812 0.3262335647 0 -0.7188230277 1.2108625907 2.4588235992 0 -0.1977536304 0.4944342206 2.0559678382 0 2.9190199808 0.7157716708 0.475722833 0 3.6313720697 0.4564135638 1.0757831411 0 -3.7226165677 -0.0212330936 0.1254343621 0 -4.1775136457 -0.2632279158 0.9436911898 0 0.8619787388 -2.5199595291 -1.2016991348 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.119,-.8527,-.6034;-1.3831,-1.4736,-.4724;-.2721,.4475,-1.1537;.4329,-.7086,.7181;.7613,-1.5988,-1.475;-1.4068,1.5987,-.3214;2.0517,-.989,-1.6967;2.1129,.3015,.8284;-.0746,1.8783,2.732;-3.0802,-.7332,-.0406;2.9824,-.4979,-1.7492;2.9718,.12,-2.4978;-2.0379,1.8525,.3873;-1.527,1.6699,1.2697;3.0513,.0439,-.8708;-2.7949,1.1463,.3262;-.7188,1.2109,2.4588;-.1978,.4944,2.056;2.919,.7158,.4757;3.6314,.4564,1.0758;-3.7226,-.0212,.1254;-4.1775,-.2632,.9437;.862,-2.52,-1.2017; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #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 basicity/ CONF3 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 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 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 567 A 507 A 507 723 567 46 46 697.3506771540 23 23 23 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) -0.0227503821 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.414439 0.000000 1.420116 2.321446 0.000000 1.439326 2.302181 2.310238 0.000000 1.446060 2.370477 2.314780 2.389481 0.000000 2.783416 3.076113 1.818156 3.128692 4.031778 0.000000 2.434281 3.678538 2.785333 2.920685 1.444387 4.533058 0.000000 2.891981 4.130962 3.104556 1.963421 3.277692 3.923407 2.836381 0.000000 4.311049 4.818210 4.145475 3.317447 5.521504 3.343059 5.688185 3.300783 0.000000 3.016557 1.901228 3.243208 3.594114 4.190856 2.883908 5.398527 5.365986 4.851877 0.000000 3.325289 4.651894 3.440978 3.554159 2.494138 5.069503 1.053649 2.835287 5.922202 6.303167 0.000000 3.753344 5.060319 3.526509 4.180221 2.981086 5.108310 1.648665 3.439995 6.302508 6.587240 0.970752 0.000000 3.461473 3.497225 2.732591 3.573990 4.818170 0.982353 5.398317 4.453031 3.058220 2.820485 5.940799 6.035068 0.000000 3.443072 3.596849 2.990367 3.130951 4.842920 1.597248 5.355025 3.913598 2.071484 3.147132 5.843650 6.069165 1.035856 0.000000 3.305461 4.703757 3.359709 3.153848 2.882337 4.753248 1.657821 1.958005 5.110302 6.236005 1.034429 1.630721 5.545566 5.309021 0.000000 3.467031 3.081298 3.007154 3.743310 4.839996 1.597159 5.669255 5.005206 3.704524 1.936048 6.355150 6.502471 1.037047 1.664929 6.068369 0.000000 3.741048 4.029812 3.719264 2.835680 5.055640 2.890220 5.457434 3.391784 0.967037 3.949988 5.858902 6.275199 2.538249 1.509234 5.163466 2.976917 0.000000 2.982170 3.416226 3.210908 1.906575 4.215304 2.886709 4.619870 2.623639 1.545066 3.769745 5.057436 5.560800 2.831037 1.940817 4.395998 3.187758 0.973178 0.000000 3.585278 4.919392 3.593090 2.875516 3.717304 4.486376 2.894479 0.972521 3.924738 6.193254 2.535225 3.033029 5.086356 4.616016 1.510572 5.732021 4.172734 3.501491 0.000000 4.312632 5.591654 4.495313 3.422820 4.355199 5.351634 3.503062 1.546262 4.300996 6.906975 3.051619 3.649438 5.879086 5.302701 2.072591 6.506469 4.626683 3.952773 0.966843 0.000000 3.769434 2.817807 3.709731 4.253447 5.015486 2.861295 6.131823 5.886571 4.869352 0.973234 6.978484 7.191382 2.533306 2.998394 6.847060 1.504686 3.998192 4.051855 6.691578 7.430509 0.000000 4.383216 3.358410 4.489615 4.637342 5.659071 3.569912 6.804508 6.316782 4.961688 1.547203 7.653209 7.943727 3.060011 3.296796 7.459352 2.068725 4.053531 4.201155 7.179013 7.843088 0.966973 0.000000 2.024846 2.582093 3.177114 2.674052 0.966103 4.783905 2.001092 3.694105 5.974569 4.481213 2.980709 3.619467 5.482022 5.419428 3.387649 5.398902 5.460531 4.563113 4.185107 4.659964 5.387340 5.923852 0.000000 BF3H13O6(1+) 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.2599,-.9014,.261;-.8682,-1.6097,.7368;.0496,-.5026,-1.0856;.3915,.2905,1.0571;1.4594,-1.7081,.299;-1.4477,.455,-1.4685;2.6394,-1.062,-.2266;1.7809,1.5491,.4737;-1.0807,3.193,.4143;-2.7176,-1.3742,.364;3.4522,-.488,-.5733;3.546,-.6192,-1.5305;-2.2838,.9121,-1.2297;-2.0145,1.5749,-.4806;3.1829,.495,-.3965;-2.8646,.1763,-.7861;-1.5026,2.3697,.6958;-.7778,1.7953,.9989;2.5718,1.8244,-.0208;3.1229,2.3047,.612;-3.4908,-1.0068,-.099;-4.1074,-.7345,.5943;1.6334,-2.0747,1.1758; 1.1960505 0.5931801 0.4727093 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= 507 RedAO= T EigKep= 4.85D-05 NBF= 507 NBsUse= 507 1.00D-06 EigRej= -1.00D+00 NBFU= 507 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= 567 567 567 567 567 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.023571816693 -784.057057647879 -0.033485831186 -784.057205120911 -0.000147473032 -784.057352604851 -0.000147483939 -784.057360042269 -0.000007437418 -784.057360825187 -0.000000782918 -784.057360844990 -0.000000019804 -784.057360852610 -0.000000007620 -784.057360852635 -0.000000000025 -784.057360853 9 7.812976150558e+02 -3.239311064072e+03 9.766175459881e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323967814 LenY= 11323645758 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. PT1029.200S Wed Jun 28 13:21:29 2023 -24.65758 -24.65696 -24.65390 -19.19658 -19.19509 -19.15402 -19.15300 -19.15262 -19.13830 -6.86087 -1.20875 -1.16746 -1.16463 -1.09857 -1.09739 -1.04083 -1.03978 -1.03589 -1.02334 -0.59652 -0.59540 -0.58437 -0.58327 -0.57669 -0.55889 -0.55608 -0.55494 -0.53621 -0.51124 -0.50592 -0.45664 -0.45215 -0.43659 -0.43272 -0.42544 -0.41668 -0.41567 -0.41161 -0.40046 -0.39881 -0.38434 -0.37636 -0.35315 -0.35214 -0.34963 -0.34078 -0.01207 0.01254 0.01759 0.02895 0.05621 0.06987 0.07904 0.08731 0.10682 0.11131 0.12213 0.12866 0.13237 0.13791 0.14093 0.14639 0.15754 0.15977 0.16850 0.17231 0.17774 0.17977 0.18152 0.19228 0.19293 0.20153 0.21079 0.21456 0.21998 0.23274 0.24069 0.24460 0.25034 0.25610 0.26373 0.26544 0.27256 0.27383 0.28299 0.29281 0.30563 0.30693 0.31478 0.33009 0.33385 0.34405 0.35463 0.35635 0.37033 0.38706 0.39342 0.41219 0.41884 0.43454 0.44234 0.45786 0.46766 0.47533 0.48664 0.48793 0.49738 0.50228 0.50656 0.51641 0.52050 0.52624 0.53941 0.54110 0.55119 0.56733 0.57252 0.57996 0.60682 0.61509 0.62179 0.63409 0.64419 0.64921 0.65892 0.67803 0.69229 0.69583 0.71550 0.72851 0.74570 0.75020 0.77595 0.78058 0.78893 0.80200 0.80795 0.81920 0.83394 0.83883 0.84568 0.85606 0.86021 0.89063 0.90807 0.91023 0.91313 0.92777 0.93436 0.93892 0.95725 0.96002 0.97353 0.98843 1.00106 1.00694 1.02290 1.03411 1.04011 1.04695 1.05029 1.06740 1.07353 1.08045 1.09522 1.09938 1.12337 1.12869 1.14024 1.14405 1.14734 1.15596 1.16833 1.17377 1.18303 1.19957 1.20732 1.21727 1.23118 1.24084 1.24689 1.25376 1.26335 1.27904 1.29511 1.30348 1.30598 1.32474 1.33138 1.34105 1.35575 1.36844 1.37815 1.38696 1.38954 1.39913 1.41689 1.42913 1.43917 1.44748 1.45879 1.46381 1.48915 1.50052 1.51120 1.51773 1.53225 1.53553 1.55419 1.55742 1.57309 1.59943 1.60903 1.61877 1.62328 1.62886 1.64924 1.66171 1.67351 1.68035 1.69324 1.70807 1.73837 1.74928 1.75902 1.76881 1.79221 1.81028 1.82437 1.84610 1.86080 1.91330 1.92550 1.93642 1.97161 1.97908 1.99964 2.02165 2.06038 2.14349 2.15837 2.20310 2.24835 2.24956 2.26870 2.27967 2.28316 2.31098 2.32344 2.36347 2.49343 2.54591 2.58454 2.66445 2.69166 2.72545 2.73557 2.73875 2.74573 2.75898 2.77621 2.78349 2.80116 2.83091 2.84723 2.90307 2.92083 2.93601 2.99465 3.03658 3.05298 3.12180 3.13196 3.13691 3.15156 3.17180 3.20083 3.21777 3.27824 3.28456 3.29164 3.31074 3.33781 3.35647 3.36573 3.37467 3.38823 3.39292 3.41617 3.41764 3.43810 3.44424 3.46631 3.47523 3.48165 3.49481 3.51899 3.52649 3.55237 3.56207 3.62335 3.69784 3.71897 3.73873 3.74864 3.77183 3.84121 3.86133 3.90488 3.99630 4.01275 4.01629 4.04192 4.07173 4.08269 4.09290 4.11889 4.13093 4.15081 4.16134 4.17887 4.22453 4.26915 4.29281 4.30633 4.30885 4.31358 4.32604 4.36049 4.53721 4.57676 4.59409 4.60819 4.63764 4.65315 4.65755 4.68278 4.70639 4.72879 4.73158 4.74938 4.76971 4.78761 4.79435 4.81043 4.83485 4.84218 4.85620 4.89151 4.89933 4.92659 4.93473 4.96227 4.97828 5.00121 5.02674 5.03559 5.05178 5.06488 5.07908 5.08594 5.09934 5.11329 5.12552 5.14002 5.15485 5.16646 5.18077 5.19669 5.20279 5.21675 5.25221 5.26915 5.27940 5.28439 5.28877 5.29666 5.32791 5.35610 5.37544 5.38368 5.40111 5.41039 5.41600 5.43465 5.45296 5.46733 5.48521 5.53089 5.56455 5.57183 5.58054 5.60044 5.60697 5.62737 5.63181 5.63817 5.69237 5.71858 5.73111 5.73900 5.74175 5.78739 5.82241 5.84945 5.90497 5.92167 5.94814 6.16256 6.43305 6.44084 6.48304 6.53840 6.57189 6.58509 6.64290 6.64581 6.65251 6.65553 6.67273 6.69502 6.69747 6.70110 6.72845 6.75333 6.77293 6.78440 6.80448 6.84919 6.86688 6.92225 6.94270 6.97561 6.98956 6.99107 7.01695 7.02436 7.05448 7.07380 7.08531 7.10608 7.12667 7.16267 7.21091 7.31940 7.35601 7.37460 7.45398 7.46150 7.67057 8.03769 8.06981 14.35251 14.36521 14.37011 14.38482 14.38559 14.38778 14.39235 14.39706 14.40002 14.40319 14.41979 14.43128 14.44204 14.45047 14.45512 14.46771 14.47743 14.53369 14.65689 14.66006 14.66603 14.66880 14.81598 14.82498 14.90616 14.93869 14.96884 15.04508 15.04720 15.05104 16.01872 19.33691 19.34832 19.35187 19.36891 19.39658 19.40487 19.41274 19.42721 19.50210 19.51659 19.54925 19.58491 19.59491 19.62653 19.62717 49.95042 49.95894 50.00500 50.02728 50.04315 50.16157 66.98237 67.05735 67.06456 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 B F F F O H H H H H O H O H H H O H O H O H H 1.366817 -0.494100 -0.494750 -0.513886 -1.047235 0.378561 0.688877 0.404949 0.304767 0.413307 -0.670296 0.307285 -0.685486 0.629918 0.642951 0.627324 -0.736210 0.413329 -0.724737 0.308470 -0.718535 0.297578 0.301102 1.00000 4.7352 4.8356 0.8512 6.8212 -15.9933 -46.0922 -54.4215 -0.4944 -5.2408 0.1492 22.8423 -7.2565 -15.5858 -0.4944 -5.2408 0.1492 33.4533 50.8326 -5.2291 23.9787 9.9469 7.3207 23.8315 -8.4703 16.9959 19.0373 -1132.0878 -573.6519 -231.8880 65.7217 -177.6287 -4.7818 5.6272 -27.6801 -2.1737 -349.8780 -240.5629 -153.8969 12.1215 40.2297 -1.8382 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF3water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0573609 RMSD=6.934e-09 Dipole=2.388306,0.6543383,1.0343871 Quadrupole=13.9498532,-9.2537841,-4.6960691,-0.6932001,-8.6618393,3.8178609 PG=C01 [X(B1F3H13O6)] 0 -0.1189988315 -0.852701221 -0.603422994 0 -1.383100872 -1.4735924706 -0.4723568862 0 -0.272088128 0.4474714096 -1.1537361373 0 0.4328713086 -0.708631852 0.7180698921 0 0.7612568023 -1.5987985069 -1.4749613667 0 -1.4067819079 1.598723013 -0.3214014282 0 2.0516738688 -0.9889689335 -1.6967362777 0 2.112920119 0.3014650326 0.8283556003 0 -0.0745523449 1.8782976207 2.7319652804 0 -3.0801733356 -0.7331926722 -0.0405922209 0 2.9824390867 -0.4979475035 -1.7491880959 0 2.9717769646 0.1200281852 -2.4977549656 0 -2.0379050173 1.8524776166 0.3873360306 0 -1.5269597375 1.6699370646 1.269725791 0 3.0512738913 0.0439488482 -0.8707504248 0 -2.7948583869 1.1462526812 0.3262335647 0 -0.7188230277 1.2108625907 2.4588235992 0 -0.1977536304 0.4944342206 2.0559678382 0 2.9190199808 0.7157716708 0.475722833 0 3.6313720697 0.4564135638 1.0757831411 0 -3.7226165677 -0.0212330936 0.1254343621 0 -4.1775136457 -0.2632279158 0.9436911898 0 0.8619787388 -2.5199595291 -1.2016991348