Gaussian 16 GINC-DEPAZ16 LAMSABHI Optimization basicity/ CONF49 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:.3284,-.6601,-.1326;-.9732,-.6997,-.7276;.8713,.6011,-.3471;.1784,-.9001,1.2352;1.182,-1.6545,-.7708;-2.0552,.4733,-.2668;2.5486,-1.4757,-.9976;4.6425,1.2664,-.24;-.9864,.8747,2.5099;-5.6057,.9805,.1011;3.5875,-1.341,-1.1825;3.7691,-1.6212,-2.0928;-2.6481,1.1532,.1364;-2.3178,1.2863,1.1095;3.8146,-.3257,-1.1152;-3.614,.7716,.1485;-1.7674,1.4423,2.4819;-2.3857,1.0345,3.1015;4.1052,1.1036,-1.0252;3.2647,1.542,-.8422;-4.986,.2436,.1634;-5.1238,-.26,-.6491;1.01,-2.5563,-.4751; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141979/Gau-18049.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141979/" 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/ CONF49 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 2 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 1.4317 1.3897 1.3968 1.4577 1.661 1.3968 0.9645 0.9882 1.0637 0.9653 0.9659 0.9648 0.9696 1.0426 1.0362 1.0386 1.4868 1.4613 1.4701 0.9656 0.9655 0.9658 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 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 22 108.4314 107.7344 109.3615 110.4301 108.8287 111.984 117.2155 123.8278 113.528 110.1211 108.0272 108.9521 107.5368 106.2784 108.059 109.4394 105.3302 104.5275 108.1166 109.0102 104.6994 106.4219 108.9342 104.61 108.1755 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 5 13 11 13 2 5 13 11 13 6 7 14 15 16 6 7 14 15 16 13 11 17 19 21 13 11 17 19 21 9 20 1 1 18 9 20 1 1 18 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 172.0168 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.1462 176.685 178.99 180.1157 181.5146 180.6915 179.4447 180.5227 179.4587 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 3 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 2 2 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 2 2 2 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 -54.6449 64.8848 -173.1797 144.8691 -77.1063 26.5818 164.6065 -95.7875 42.2372 -30.6092 -146.1426 -133.9395 -17.5556 86.5637 -157.0524 110.8951 -1.4455 -132.5408 115.1186 3.5914 -107.4453 119.7244 8.6877 -150.6431 -37.5563 93.8724 -153.0408 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 464 308 647.2759262896 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= 3.03D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 51 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00088 0.00181 0.00267 0.00386 0.00701 0.01090 0.01769 0.02100 0.02452 0.02849 0.03480 0.03694 0.03891 0.04138 0.04622 0.05018 0.05571 0.05655 0.06205 0.06308 0.06706 0.07080 0.07614 0.08213 0.08624 0.10108 0.10572 0.10898 0.11205 0.12030 0.12702 0.13498 0.13858 0.14045 0.14916 0.15117 0.15759 0.16332 0.16671 0.17598 0.19578 0.22548 0.27545 0.33527 0.37292 0.38764 0.40225 0.41131 0.41831 0.43945 0.45415 0.49656 0.53507 0.53875 0.54208 0.54357 0.54488 0.54700 0.54994 0.57328 0.80726 1.02034 -6.75218606e-09 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 2.70872 2.66874 2.69195 2.73421 3.25602 2.72618 1.82529 1.86199 1.99099 1.82739 1.84168 1.82771 1.83390 1.95756 1.95443 1.94233 2.85565 2.84004 2.87716 1.82703 1.83888 1.82783 1.89481 1.87965 1.93061 1.89817 1.90178 1.95758 2.08481 2.05835 1.96640 1.94390 1.89989 1.84041 1.89574 1.83610 1.90430 1.92327 1.75899 1.84217 1.94112 1.95236 1.84458 1.75828 1.93834 1.83819 1.95102 2.87797 3.04445 2.98896 2.97891 3.11946 3.10806 3.12628 3.11927 3.17321 3.10178 -1.03660 1.01582 -3.12249 2.91714 -1.06299 0.83546 3.13852 -1.26715 1.03591 -0.55078 -2.56333 -2.29857 -0.28243 1.67911 -2.58794 1.88873 -0.03839 -2.39466 1.96141 -0.00652 -1.93730 2.02638 0.09560 -2.30639 -0.25375 1.96360 -2.26694 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 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 -0.00001 -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 0.00002 -0.00000 -0.00002 0.00000 -0.00015 -0.00006 0.00000 0.00000 0.00003 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00002 0.00010 0.00004 0.00005 -0.00000 -0.00000 0.00000 -0.00002 -0.00000 -0.00001 0.00002 0.00001 -0.00000 0.00010 -0.00009 -0.00002 -0.00011 0.00001 0.00002 -0.00001 0.00001 0.00006 -0.00002 0.00001 -0.00000 0.00003 -0.00003 -0.00000 -0.00000 0.00009 0.00005 0.00004 -0.00000 0.00009 -0.00002 0.00000 -0.00007 -0.00008 -0.00005 -0.00001 0.00001 -0.00005 -0.00010 -0.00009 -0.00010 -0.00013 -0.00042 -0.00011 -0.00039 -0.00015 -0.00043 0.00008 0.00006 0.00014 0.00017 0.00041 0.00044 -0.00013 -0.00012 -0.00011 -0.00010 -0.00000 -0.00002 0.00007 0.00006 -0.00014 0.00004 -0.00017 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00005 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00001 -0.00000 0.00002 -0.00007 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00009 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00004 0.00000 -0.00003 0.00011 0.00001 -0.00002 -0.00008 -0.00004 0.00000 -0.00002 -0.00012 0.00002 0.00002 -0.00002 -0.00001 -0.00006 -0.00002 0.00009 0.00011 -0.00001 -0.00004 -0.00008 0.00011 -0.00006 -0.00005 -0.00007 0.00008 0.00003 0.00007 0.00001 0.00007 0.00001 -0.00020 -0.00030 -0.00019 -0.00013 -0.00014 -0.00008 0.00001 0.00004 0.00006 0.00009 0.00017 0.00022 0.00019 0.00023 -0.00016 -0.00023 -0.00020 -0.00027 0.00001 -0.00002 -0.00001 0.00001 -0.00014 -0.00011 0.00000 0.00000 0.00004 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00004 -0.00002 0.00013 -0.00003 0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00019 -0.00010 -0.00003 -0.00013 0.00002 0.00003 0.00003 0.00001 0.00004 0.00009 0.00002 -0.00002 -0.00005 -0.00007 -0.00000 -0.00003 -0.00003 0.00007 0.00006 -0.00002 0.00008 -0.00008 -0.00002 0.00001 0.00003 -0.00006 -0.00005 -0.00007 0.00007 -0.00016 -0.00014 -0.00017 -0.00005 -0.00039 -0.00004 -0.00038 -0.00008 -0.00042 -0.00012 -0.00024 -0.00005 0.00004 0.00027 0.00036 -0.00012 -0.00007 -0.00005 -0.00001 0.00017 0.00020 0.00026 0.00029 -0.00030 -0.00020 -0.00037 -0.00027 2.70873 2.66872 2.69194 2.73422 3.25588 2.72607 1.82529 1.86200 1.99104 1.82740 1.84168 1.82770 1.83390 1.95757 1.95439 1.94232 2.85577 2.84002 2.87721 1.82703 1.83888 1.82783 1.89480 1.87964 1.93061 1.89820 1.90180 1.95757 2.08500 2.05825 1.96637 1.94377 1.89991 1.84044 1.89577 1.83611 1.90434 1.92336 1.75901 1.84215 1.94107 1.95229 1.84458 1.75825 1.93831 1.83826 1.95108 2.87795 3.04453 2.98888 2.97889 3.11947 3.10809 3.12622 3.11922 3.17314 3.10185 -1.03676 1.01568 -3.12265 2.91709 -1.06338 0.83542 3.13813 -1.26723 1.03549 -0.55090 -2.56357 -2.29862 -0.28239 1.67937 -2.58758 1.88861 -0.03846 -2.39472 1.96140 -0.00635 -1.93710 2.02664 0.09590 -2.30669 -0.25394 1.96323 -2.26720 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.001080 0.000301 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.931766e-09 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 2 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 1.4334 1.4122 1.4245 1.4469 1.723 1.4426 0.9659 0.9853 1.0536 0.967 0.9746 0.9672 0.9705 1.0359 1.0342 1.0278 1.5111 1.5029 1.5225 0.9668 0.9731 0.9672 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 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 22 108.5646 107.696 110.616 108.7573 108.9642 112.1611 119.451 117.9348 112.6665 111.377 108.8555 105.4475 108.6177 105.2006 109.1085 110.1952 100.7827 105.5486 111.218 111.8619 105.6864 100.7419 111.0587 105.3205 111.785 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 5 13 11 13 2 5 13 11 6 7 14 15 16 6 7 14 15 13 11 17 19 21 13 11 17 19 9 20 1 1 18 9 20 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 164.8954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 174.4341 171.2547 170.6787 178.7319 178.0788 179.1226 178.7211 181.8114 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 3 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 2 2 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 2 2 2 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 -59.3927 58.2021 -178.9052 167.1399 -60.9046 47.8683 179.8238 -72.6022 59.3532 -31.5573 -146.8679 -131.6984 -16.1821 96.2057 -148.278 108.2163 -2.1994 -137.204 112.3803 -0.3736 -110.9991 116.1031 5.4775 -132.1466 -14.5388 112.5063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0191561619 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:.3284,-.6601,-.1326;-.9732,-.6997,-.7276;.8713,.6011,-.3471;.1784,-.9001,1.2352;1.182,-1.6545,-.7708;-2.0552,.4733,-.2668;2.5486,-1.4757,-.9976;4.6426,1.2664,-.24;-.9864,.8747,2.5099;-5.6057,.9805,.1011;3.5875,-1.341,-1.1825;3.769,-1.6212,-2.0928;-2.6481,1.1532,.1364;-2.3178,1.2863,1.1095;3.8146,-.3257,-1.1152;-3.614,.7716,.1485;-1.7675,1.4423,2.4819;-2.3857,1.0345,3.1015;4.1052,1.1035,-1.0253;3.2647,1.542,-.8422;-4.986,.2436,.1634;-5.1238,-.26,-.6491;1.01,-2.5563,-.4751; 0.000000 1.431683 0.000000 1.389692 2.288899 0.000000 1.396783 2.284511 2.288532 0.000000 1.457678 2.357603 2.315951 2.366477 0.000000 2.642720 1.661044 2.930371 3.021826 3.906521 0.000000 2.518526 3.616387 2.747627 3.306761 1.396829 5.052496 0.000000 4.725956 5.969920 3.830977 5.176695 4.559456 6.744569 3.532321 0.000000 3.326749 3.600097 3.418893 2.476244 4.675683 3.002300 5.506714 6.277009 0.000000 6.161100 4.996979 6.503543 6.186986 7.333205 3.605357 8.586773 10.257878 5.210683 0.000000 3.491094 4.627958 3.441992 4.202547 2.460516 5.997500 1.063728 2.966497 6.282063 9.568244 0.000000 4.074827 5.020123 4.047577 4.948529 2.905434 6.453121 1.646185 3.540369 7.073130 9.973330 0.969569 0.000000 3.495701 2.642980 3.595141 3.662342 4.834880 0.988156 5.933241 7.301259 2.910716 2.962799 6.844242 7.338046 0.000000 3.511862 3.021100 3.572308 3.320709 4.942868 1.619912 5.979143 7.089954 1.975635 3.452636 6.857699 7.467086 1.036173 0.000000 3.637422 4.817993 3.179918 4.367580 2.968964 5.984354 1.714290 1.996564 6.134508 9.587862 1.042555 1.623622 6.746895 6.719642 0.000000 4.203747 3.147458 4.515866 4.284682 5.452808 1.640586 6.659013 8.280519 3.534330 2.003114 7.622128 8.078298 1.038630 1.693737 7.614837 0.000000 3.955798 3.939578 3.959058 3.290577 5.373054 2.928701 6.265031 6.966189 0.965943 4.540197 7.060493 7.808077 2.521958 1.486835 6.871994 3.050336 0.000000 4.549401 4.434474 4.763257 3.714900 5.912152 3.430685 6.888483 7.785572 1.527542 4.401529 7.724931 8.480209 2.978970 2.008967 7.620614 3.209061 0.965609 0.000000 4.262801 5.397278 3.342227 4.954170 4.026991 6.238813 3.012634 0.965337 6.202794 9.776760 2.503735 2.945685 6.852702 6.770903 1.461298 7.815031 6.848582 7.691960 0.000000 3.738243 4.795645 2.618922 4.450223 3.815791 5.456573 3.105342 1.528757 5.454738 8.938037 2.920930 3.438656 6.005859 5.919322 1.966050 6.992281 6.031758 6.909186 0.965513 0.000000 5.398781 4.217388 5.890343 5.397040 6.520713 2.971101 7.815018 9.691088 4.679825 0.964804 8.821964 9.231392 2.508696 3.016859 8.911183 1.470090 4.143791 4.002379 9.208803 8.412524 0.000000 5.491216 4.174602 6.064175 5.663405 6.459328 3.178121 7.775991 9.893394 5.327750 1.527658 8.794326 9.111550 2.956901 3.654784 8.950815 1.994931 4.895515 4.820750 9.336804 8.582063 0.965820 0.000000 2.043939 2.728292 3.163044 2.521836 0.964539 4.314768 1.951517 5.278650 4.966688 7.523811 2.936163 3.332238 5.245585 5.324504 3.640222 5.731097 5.696262 6.100536 4.824720 4.692003 6.648224 6.551848 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:.4855,-.4648,.3283;-.6253,-1.1713,-.2345;.8796,.5205,-.5689;.0602,.1102,1.5281;1.5945,-1.3892,.5291;-1.9387,-.2703,-.7059;2.9374,-1.0384,.3717;4.3924,2.0489,-.5388;-1.6051,1.9297,1.3097;-5.5137,-.5607,-1.0719;3.9612,-.78,.2432;4.385,-1.4816,-.2748;-2.6984,.3401,-.8698;-2.6229,1.094,-.163;4.0212,.1003,-.3122;-3.5774,-.1914,-.7158;-2.4308,2.1543,.8615;-3.1111,2.0449,1.538;4.0786,1.3293,-1.1006;3.1653,1.5623,-1.3099;-4.8273,-.9366,-.5075;-4.7021,-1.8342,-.8412;1.4881,-1.9562,1.3021; 1.5028564 0.3490616 0.3258719 -24.65391 -24.64499 -24.64397 -19.18762 -19.18459 -19.16026 -19.15986 -19.15782 -19.13406 -6.85762 -1.20757 -1.16340 -1.15953 -1.09095 -1.09020 -1.04976 -1.04782 -1.04234 -1.01968 -0.59763 -0.58616 -0.58566 -0.58274 -0.57472 -0.55942 -0.55811 -0.55645 -0.53570 -0.51014 -0.50351 -0.45737 -0.45035 -0.43260 -0.42653 -0.42193 -0.42086 -0.40863 -0.40353 -0.39780 -0.38997 -0.37454 -0.36784 -0.35872 -0.35668 -0.35075 -0.33532 -0.00885 0.00758 0.02091 0.02778 0.04854 0.06124 0.07709 0.08943 0.10580 0.11457 0.11940 0.12448 0.13337 0.13821 0.14170 0.14686 0.15192 0.15648 0.16104 0.16746 0.17320 0.17579 0.18382 0.18825 0.19927 0.20487 0.20794 0.21389 0.21681 0.22491 0.23259 0.24083 0.25308 0.26476 0.26990 0.27703 0.28022 0.28512 0.28986 0.29291 0.30337 0.31607 0.32126 0.32676 0.33635 0.34517 0.35218 0.35561 0.37633 0.38050 0.41301 0.42845 0.43382 0.44020 0.47160 0.47564 0.48001 0.49087 0.49229 0.49612 0.50454 0.51911 0.53109 0.53251 0.54414 0.54877 0.57878 0.59064 0.59758 0.63066 0.64914 0.65786 0.66112 0.75464 0.88402 0.89284 0.90264 0.91797 0.92755 0.94429 0.95306 0.96461 0.97204 0.98989 0.99988 1.00291 1.00771 1.02069 1.03280 1.05044 1.07385 1.07719 1.10067 1.15188 1.17148 1.17792 1.20770 1.22702 1.25530 1.26145 1.27651 1.28287 1.30421 1.31483 1.33471 1.35414 1.36575 1.37368 1.39785 1.39957 1.40899 1.42106 1.42410 1.43343 1.44101 1.44970 1.45626 1.45758 1.47906 1.49923 1.50869 1.55383 1.57910 1.60443 1.61366 1.62805 1.63329 1.65604 1.66404 1.68072 1.75788 1.76495 1.79949 1.82329 1.85040 1.87167 1.90988 1.95196 1.95964 1.96201 1.97774 1.99382 2.00013 2.02095 2.03217 2.05269 2.07076 2.13312 2.14552 2.22113 2.26129 2.29465 2.30492 2.33691 2.34403 2.38549 2.45640 2.54134 2.55736 2.58833 2.59526 2.60180 2.62617 2.65806 2.65957 2.71930 2.75651 2.78073 2.81007 2.82664 3.09466 3.10356 3.10812 3.13662 3.15841 3.16369 3.17579 3.19148 3.25243 3.26053 3.26702 3.27884 3.28497 3.29150 3.29434 3.30203 3.47216 3.49552 3.50832 3.63448 3.68217 3.68947 3.77088 3.78853 3.79890 3.81098 3.81563 3.82617 3.83113 3.85382 3.85967 3.86976 3.87329 3.88013 3.88548 3.89951 3.92341 3.97102 3.99052 4.09810 4.23542 4.25493 4.38007 4.64534 4.65993 4.93926 4.94274 4.95556 5.00956 5.07086 5.11576 5.26530 5.32117 5.35671 5.38685 5.52547 5.57654 5.57875 5.58319 5.68238 5.72151 5.79965 5.85666 6.28463 6.30518 6.36302 6.39676 6.43069 6.44690 6.53299 6.58252 6.61816 14.55905 49.83351 49.83763 49.86360 49.88121 49.89557 49.92756 66.82868 66.83359 66.83808 1-A. -1.9465 -0.9667 -0.4598 2.2215 41.0096 -42.7481 -55.8349 4.4190 6.6004 5.1059 60.2008 -23.5570 -36.6438 4.4190 6.6004 5.1059 -107.0118 -11.9085 7.3535 28.0063 -32.9292 -64.6440 -32.2054 -1.0248 7.7225 -32.0698 -809.7891 -468.0576 -276.5527 146.8295 335.1012 97.1367 -0.9355 4.0393 19.3910 -252.2011 -456.9030 -93.7470 153.5152 1.3541 -23.6748 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:.3705,-.6215,-.5103;-.9931,-.7656,-.9281;.8692,.599,-1.0163;.3838,-.5668,.9131;1.1777,-1.7076,-1.0224;-2.1507,.4244,-.4669;2.6124,-1.5793,-.9426;3.8106,1.3633,.4436;-.5558,.7331,1.8632;-5.66,1.1038,.2272;3.6446,-1.3875,-.8548;4.0746,-1.592,-1.7004;-2.6416,1.1466,-.0105;-2.134,1.3004,.8774;3.7224,-.3691,-.6821;-3.6018,.8329,.1794;-1.2117,1.4242,2.068;-1.6484,1.1346,2.8805;3.5885,1.1118,-.4633;2.6242,1.2196,-.5376;-5.0321,.4201,.4987;-5.2934,-.3744,.0127;.8833,-2.5714,-.7059; 0.000000 1.433391 0.000000 1.412238 2.310408 0.000000 1.424516 2.307636 2.305962 0.000000 1.446882 2.368240 2.327221 2.382784 0.000000 2.729841 1.723013 3.074385 3.051305 3.991500 0.000000 2.475948 3.696166 2.790928 3.071690 1.442630 5.189192 0.000000 4.084584 5.430392 3.371569 3.960941 4.302553 6.103080 3.466423 0.000000 2.885583 3.198232 3.215636 1.864228 4.157963 2.840521 4.822556 4.634455 0.000000 6.315613 5.158415 6.665661 6.307786 7.497941 3.641237 8.774916 9.476611 5.372738 0.000000 3.380179 4.679812 3.416973 3.798992 2.493275 6.084347 1.053587 3.046387 5.434021 9.692954 0.000000 4.009882 5.192431 3.942570 4.637253 2.977503 6.658992 1.647034 3.660694 6.288642 10.283295 0.970459 0.000000 3.528228 2.686246 3.692809 3.597431 4.874131 0.985325 5.991924 6.471773 2.834117 3.028054 6.830161 7.447383 0.000000 3.448464 2.971504 3.619008 3.134809 4.860519 1.604652 5.842357 5.960762 1.945353 3.590791 6.604420 7.318391 1.034238 0.000000 3.365769 4.738488 3.031458 3.705396 2.895332 5.930321 1.662688 2.067880 5.098655 9.540690 1.035897 1.629956 6.576334 6.286213 0.000000 4.286023 3.253797 4.634003 4.287453 5.544553 1.640240 6.759697 7.436039 3.481826 2.076486 7.649234 8.266915 1.027839 1.691170 7.471974 0.000000 3.651850 3.717491 3.811038 2.800652 5.006797 2.882246 5.719115 5.278819 0.974575 4.824764 6.327154 7.158520 2.538081 1.511144 5.926553 3.103056 0.000000 4.319386 4.306440 4.670116 3.300752 5.594357 3.458630 6.335201 5.982566 1.545861 4.809777 6.951932 7.821256 3.056895 2.067808 6.617984 3.347060 0.966822 0.000000 3.655365 4.973019 2.821912 3.870675 3.751436 5.780155 2.902427 0.967016 4.767722 9.274186 2.530368 3.012859 6.246566 5.880460 1.502886 7.224298 5.435688 6.213361 0.000000 2.910260 4.144666 1.922094 3.211740 3.300924 4.841171 2.828049 1.546243 4.014109 8.320228 2.817610 3.370647 5.292605 4.964817 1.936681 6.279065 4.641669 5.472230 0.973094 0.000000 5.593781 4.444644 6.095235 5.520583 6.738070 3.038888 8.031941 8.893003 4.690057 0.967185 8.965741 9.582105 2.549813 3.052386 8.868886 1.522528 4.250442 4.199164 8.701566 7.767344 0.000000 5.693288 4.419326 6.323218 5.751283 6.687535 3.277873 8.053869 9.278312 5.205279 1.537976 9.036960 9.600871 3.057079 3.678840 9.042452 2.084884 4.911110 4.877192 9.017847 8.095137 0.967248 0.000000 2.025727 2.613708 3.185675 2.624691 0.965903 4.270533 2.007480 5.037095 4.426193 7.562599 3.008095 3.483218 5.170326 5.157735 3.593191 5.699986 5.296115 5.745071 4.576280 4.175026 6.737357 6.595063 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:.5724,-.6242,.0657;-.6436,-1.3166,-.2451;.9444,.1549,-1.052;.3073,.2454,1.1624;1.6332,-1.5637,.358;-2.0513,-.413,-.658;2.9845,-1.0614,.4136;3.3854,2.3241,-.2136;-1.0003,1.5716,1.0814;-5.6919,-.3553,-.6912;3.9342,-.6052,.4174;4.5443,-1.1467,-.1083;-2.7342,.2902,-.7581;-2.4368,1.0496,-.1222;3.8049,.3051,-.0597;-3.6461,-.082,-.4641;-1.7901,2.064,.7924;-2.317,2.2008,1.5914;3.3842,1.5487,-.7913;2.4471,1.3499,-.9628;-5.0203,-.5732,-.0303;-5.0473,-1.5365,.0535;1.4345,-2.1245,1.1189; 1.6215719 0.3831053 0.3479971 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= 302 302 302 302 302 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= 2.96D-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= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 -7.65825783e-01 -3.80339010e-01 -1.80918649e-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 0.004423309 -0.005961141 -0.003529598 -0.007039468 -0.000655418 -0.003938611 0.004586113 0.008853544 -0.002093461 -0.001560366 -0.000738011 0.009940861 0.000574158 -0.001726178 -0.000916506 -0.000484664 0.000209342 0.000306846 -0.000958649 0.001147958 0.000741418 0.002241436 0.000640780 0.001685927 0.003467300 -0.001982449 -0.000726954 -0.002275866 0.002553902 0.000809463 0.001780198 0.000032607 -0.001369223 0.000524300 -0.000858334 -0.000384840 0.001255995 -0.000131968 -0.000461129 -0.000785812 -0.000327908 -0.002182553 -0.000563422 -0.002240639 0.000150527 0.002169785 0.001813278 0.000490690 -0.000325033 0.001479097 0.000781494 -0.001762852 -0.000195384 0.001932171 0.000800606 0.000912894 -0.000524604 -0.003326469 0.001344315 -0.000222972 -0.001034952 -0.001625974 0.000317136 -0.000302060 -0.002191095 -0.001408934 -0.001403587 -0.000353216 0.000602852 0.009940861 0.002547472 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -784.017062115366 -784.017063142542 -0.000001027176 -784.017063145217 -0.000000002676 -784.017063153841 -0.000000008624 -784.017063153936 -0.000000000095 -784.017063153960 -0.000000000024 -784.017063154 6 7.814113426873e+02 -3.171290525209e+03 9.433742455426e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 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) PT36516.500S Wed Jun 28 22:19:58 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 1.038340 -0.471748 -0.471177 -0.435032 -0.862932 0.369577 0.611891 0.340939 0.339380 0.346308 -0.635778 0.362531 -0.669791 0.543020 0.540075 0.570692 -0.611206 0.329850 -0.620601 0.348125 -0.638372 0.342615 0.333294 1.00000 -24.65823 -24.65481 -24.65289 -19.19594 -19.19350 -19.15699 -19.15314 -19.15118 -19.13859 -6.86830 -1.21020 -1.16808 -1.16464 -1.09748 -1.09642 -1.04371 -1.04001 -1.03676 -1.02433 -0.60089 -0.59568 -0.59118 -0.58159 -0.58087 -0.55832 -0.55604 -0.55416 -0.53827 -0.51291 -0.50650 -0.45681 -0.44670 -0.43867 -0.42684 -0.42561 -0.41898 -0.41102 -0.40759 -0.40191 -0.39682 -0.38220 -0.37506 -0.35605 -0.35222 -0.34768 -0.33994 -0.00896 0.00953 0.02099 0.03159 0.04550 0.06361 0.08374 0.09647 0.10412 0.11724 0.12119 0.13066 0.13226 0.13832 0.13964 0.15087 0.15493 0.15704 0.16686 0.16918 0.17134 0.18324 0.18640 0.19078 0.19713 0.20661 0.21130 0.21481 0.22054 0.23172 0.23323 0.24594 0.25699 0.26352 0.26494 0.27467 0.27844 0.28256 0.28846 0.29469 0.30205 0.31028 0.32164 0.32658 0.33433 0.33875 0.35601 0.37127 0.37727 0.38593 0.41668 0.42359 0.45649 0.46718 0.47398 0.47480 0.48854 0.49345 0.49555 0.50742 0.51547 0.51943 0.52320 0.53074 0.53542 0.55118 0.57827 0.59716 0.61427 0.63481 0.64323 0.65546 0.67441 0.75336 0.89619 0.90113 0.91945 0.92521 0.92788 0.94936 0.95889 0.96109 0.98117 0.98413 1.00158 1.00694 1.02872 1.03651 1.04102 1.06012 1.07594 1.07854 1.09339 1.16743 1.17487 1.18040 1.20496 1.23073 1.24700 1.25354 1.26837 1.27472 1.29833 1.31777 1.31855 1.34816 1.36720 1.37315 1.37842 1.38801 1.39229 1.40841 1.41689 1.43211 1.43511 1.44342 1.45062 1.46648 1.47331 1.49203 1.50956 1.54515 1.57754 1.58869 1.60810 1.62382 1.62447 1.65313 1.67484 1.72234 1.74767 1.77520 1.79406 1.81415 1.84304 1.87308 1.90616 1.93886 1.96098 1.97470 1.99150 2.00143 2.01284 2.04695 2.05023 2.10033 2.11727 2.16740 2.19026 2.21208 2.24124 2.25903 2.29455 2.36173 2.38592 2.39959 2.44413 2.54970 2.56102 2.56485 2.61347 2.62349 2.64853 2.67542 2.69575 2.71057 2.74561 2.76557 2.80284 2.81676 3.09527 3.10565 3.11465 3.12102 3.13105 3.14938 3.18248 3.18764 3.21713 3.25056 3.25392 3.27763 3.28157 3.29183 3.31241 3.31807 3.48117 3.49642 3.50900 3.65628 3.67670 3.68140 3.76742 3.79011 3.80299 3.81199 3.81520 3.82336 3.82393 3.84627 3.85077 3.85978 3.86169 3.87408 3.88363 3.89657 3.90712 3.94613 3.95592 4.08242 4.21038 4.22240 4.35723 4.64248 4.64745 4.94033 4.95059 4.95701 5.00847 5.08594 5.10183 5.26062 5.32576 5.34765 5.37283 5.51555 5.57781 5.59280 5.60564 5.65883 5.67518 5.75224 5.77354 6.28735 6.31611 6.35832 6.40713 6.43935 6.48990 6.57046 6.59545 6.63758 14.52662 49.82754 49.83377 49.86478 49.87932 49.89170 49.93109 66.82011 66.82787 66.83790 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 1.005701 -0.459531 -0.457167 -0.454301 -0.784031 0.372094 0.568006 0.338049 0.343896 0.345140 -0.597365 0.370563 -0.630828 0.526242 0.530862 0.573712 -0.645485 0.333689 -0.644275 0.343688 -0.649629 0.342506 0.328465 1.00000 -1.15799535e+00 -6.48948882e-01 9.85887240e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9433 -1.6495 2.5059 4.2028 35.3753 -45.4269 -59.6563 3.1345 5.8664 3.0325 58.6113 -22.1909 -36.4203 3.1345 5.8664 3.0325 -139.5605 -3.9666 12.9978 9.9696 -72.9947 -38.5240 -20.5407 0.6299 22.1578 -9.8101 -470.8065 -468.5123 -216.8114 129.3038 255.2194 64.4727 -0.1307 -7.7871 19.7648 -288.8846 -485.9088 -95.8318 80.0987 0.5538 -35.7738 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.0170632 4.002E-9 7.761E-6 41.2876369,-20.5261409,-20.761496,-10.690223,-6.3693831,6.9502106 C01 [X(B1F3H13O6)] -1.2332243 -0.9068894 0.6251167 0.000000653 0.000004497 -0.000003471 0.000006239 -0.000003567 0.000009124 -0.000001732 -0.000008759 -0.000000919 0.000000518 0.000005481 0.000007048 0.000008901 -0.000003970 0.000005899 -0.000002790 -0.000007686 -0.000002240 -0.000007255 -0.000001802 0.000010647 -0.000002681 0.000009033 -0.000007763 -0.000000948 0.000009465 -0.000003816 0.000001550 -0.000007613 -0.000010456 0.000009790 0.000002188 0.000005734 0.000002685 -0.000003128 0.000011846 -0.000004771 -0.000010460 0.000008204 -0.000003525 0.000001099 -0.000015934 -0.000003334 0.000010773 0.000005426 -0.000004479 0.000003078 -0.000012514 0.000002096 0.000015486 -0.000006027 -0.000005337 0.000011676 -0.000008597 0.000001518 0.000009562 -0.000006754 -0.000004495 -0.000001611 -0.000008068 -0.000002077 -0.000025364 -0.000002794 0.000000858 -0.000005765 0.000005905 0.000008617 -0.000002615 0.000019520 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:.3705,-.6215,-.5103;-.9931,-.7656,-.9281;.8692,.599,-1.0163;.3838,-.5668,.9131;1.1777,-1.7076,-1.0224;-2.1507,.4244,-.4669;2.6124,-1.5793,-.9426;3.8106,1.3633,.4436;-.5558,.7331,1.8632;-5.66,1.1038,.2272;3.6446,-1.3875,-.8548;4.0746,-1.592,-1.7004;-2.6416,1.1466,-.0105;-2.134,1.3004,.8774;3.7224,-.3691,-.6821;-3.6018,.8329,.1794;-1.2117,1.4242,2.068;-1.6484,1.1346,2.8805;3.5885,1.1118,-.4633;2.6242,1.2196,-.5376;-5.0321,.4201,.4987;-5.2934,-.3744,.0127;.8833,-2.5714,-.7059; Gaussian 16 GINC-DEPAZ16 LAMSABHI Optimization basicity/ CONF49 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:.3705,-.6215,-.5103;-.9931,-.7656,-.9281;.8692,.599,-1.0163;.3838,-.5668,.9131;1.1777,-1.7076,-1.0224;-2.1507,.4244,-.4669;2.6124,-1.5793,-.9426;3.8106,1.3633,.4436;-.5558,.7331,1.8632;-5.66,1.1038,.2272;3.6446,-1.3875,-.8548;4.0746,-1.592,-1.7004;-2.6416,1.1466,-.0105;-2.134,1.3004,.8774;3.7224,-.3691,-.6821;-3.6018,.8329,.1794;-1.2117,1.4242,2.068;-1.6484,1.1346,2.8805;3.5885,1.1118,-.4633;2.6242,1.2196,-.5376;-5.0321,.4201,.4987;-5.2934,-.3744,.0127;.8833,-2.5714,-.7059; Optimization basicity/ CONF49 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/CONF49/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 2 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 1.4334 1.4122 1.4245 1.4469 1.723 1.4426 0.9659 0.9853 1.0536 0.967 0.9746 0.9672 0.9705 1.0359 1.0342 1.0278 1.5111 1.5029 1.5225 0.9668 0.9731 0.9672 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 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 22 108.5646 107.696 110.616 108.7573 108.9642 112.1611 119.451 117.9348 112.6665 111.377 108.8555 105.4475 108.6177 105.2006 109.1085 110.1952 100.7827 105.5486 111.218 111.8619 105.6864 100.7419 111.0587 105.3205 111.785 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 5 13 11 13 2 5 13 11 13 6 7 14 15 16 6 7 14 15 16 13 11 17 19 21 13 11 17 19 21 9 20 1 1 18 9 20 1 1 18 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 164.8954 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.4341 171.2547 170.6787 178.7319 178.0788 179.1226 178.7211 181.8114 177.7188 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 3 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 2 2 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 2 2 2 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 -59.3927 58.2021 -178.9052 167.1399 -60.9046 47.8683 179.8238 -72.6022 59.3532 -31.5573 -146.8679 -131.6984 -16.1821 96.2057 -148.278 108.2163 -2.1994 -137.204 112.3803 -0.3736 -110.9991 116.1031 5.4775 -132.1466 -14.5388 112.5063 -129.8859 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00042 0.00069 0.00090 0.00183 0.00290 0.00415 0.00669 0.00698 0.00957 0.01088 0.01206 0.01378 0.01738 0.01837 0.02110 0.02297 0.02420 0.02636 0.02680 0.02780 0.02949 0.03230 0.03590 0.03941 0.04089 0.04338 0.04709 0.05015 0.05354 0.05564 0.05953 0.07247 0.07384 0.07881 0.08053 0.08764 0.08891 0.09429 0.09784 0.10051 0.10913 0.13777 0.16686 0.20706 0.24511 0.26178 0.29729 0.31057 0.34433 0.34572 0.35747 0.38842 0.44707 0.48209 0.49020 0.50915 0.52036 0.52189 0.52224 0.52227 0.52628 0.77581 0.88755 Angle between quadratic step and forces= 78.31 degrees. 1 2 3 0.00322796 0.00000393 0.00000000 0.00000278 0.00000008 0.00000008 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 2.70872 2.66874 2.69195 2.73421 3.25602 2.72618 1.82529 1.86199 1.99099 1.82739 1.84168 1.82771 1.83390 1.95756 1.95443 1.94233 2.85565 2.84004 2.87716 1.82703 1.83888 1.82783 1.89481 1.87965 1.93061 1.89817 1.90178 1.95758 2.08481 2.05835 1.96640 1.94390 1.89989 1.84041 1.89574 1.83610 1.90430 1.92327 1.75899 1.84217 1.94112 1.95236 1.84458 1.75828 1.93834 1.83819 1.95102 2.87797 3.04445 2.98896 2.97891 3.11946 3.10806 3.12628 3.11927 3.17321 3.10178 -1.03660 1.01582 -3.12249 2.91714 -1.06299 0.83546 3.13852 -1.26715 1.03591 -0.55078 -2.56333 -2.29857 -0.28243 1.67911 -2.58794 1.88873 -0.03839 -2.39466 1.96141 -0.00652 -1.93730 2.02638 0.09560 -2.30639 -0.25375 1.96360 -2.26694 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 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 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00005 -0.00002 0.00006 -0.00057 -0.00047 0.00001 0.00002 0.00017 -0.00000 0.00001 -0.00000 -0.00001 -0.00004 -0.00014 0.00005 0.00050 0.00013 -0.00022 0.00001 0.00000 -0.00002 -0.00004 -0.00001 -0.00001 0.00014 -0.00002 -0.00006 0.00031 -0.00018 -0.00019 -0.00057 0.00010 0.00016 0.00019 0.00006 -0.00012 0.00036 -0.00037 -0.00018 -0.00062 -0.00014 -0.00001 -0.00027 -0.00022 0.00006 -0.00007 0.00040 0.00021 -0.00023 -0.00009 0.00018 0.00044 -0.00033 -0.00028 -0.00030 0.00042 -0.00143 -0.00128 -0.00137 -0.00071 -0.00198 -0.00064 -0.00191 -0.00077 -0.00204 -0.00210 -0.00262 -0.00015 0.00032 0.00107 0.00153 -0.00019 0.00004 0.00013 0.00036 0.00289 0.00353 0.00299 0.00364 0.00204 0.00191 0.00191 0.00178 -0.00001 -0.00005 -0.00002 0.00006 -0.00057 -0.00047 0.00001 0.00002 0.00017 -0.00000 0.00001 -0.00000 -0.00001 -0.00004 -0.00014 0.00005 0.00050 0.00013 -0.00022 0.00001 0.00000 -0.00002 -0.00004 -0.00001 -0.00001 0.00014 -0.00002 -0.00006 0.00031 -0.00018 -0.00019 -0.00057 0.00010 0.00016 0.00019 0.00006 -0.00012 0.00036 -0.00037 -0.00018 -0.00062 -0.00014 -0.00001 -0.00027 -0.00022 0.00006 -0.00007 0.00040 0.00021 -0.00023 -0.00009 0.00018 0.00044 -0.00033 -0.00028 -0.00030 0.00042 -0.00143 -0.00128 -0.00137 -0.00071 -0.00198 -0.00064 -0.00191 -0.00077 -0.00204 -0.00210 -0.00262 -0.00015 0.00032 0.00107 0.00153 -0.00019 0.00004 0.00013 0.00036 0.00289 0.00353 0.00299 0.00364 0.00204 0.00191 0.00191 0.00178 2.70871 2.66869 2.69192 2.73427 3.25545 2.72571 1.82530 1.86202 1.99116 1.82739 1.84169 1.82771 1.83389 1.95752 1.95429 1.94238 2.85615 2.84017 2.87694 1.82703 1.83888 1.82782 1.89477 1.87964 1.93060 1.89832 1.90177 1.95752 2.08512 2.05817 1.96621 1.94332 1.89998 1.84057 1.89592 1.83616 1.90418 1.92363 1.75862 1.84199 1.94050 1.95221 1.84457 1.75801 1.93812 1.83824 1.95095 2.87837 3.04465 2.98873 2.97882 3.11964 3.10850 3.12595 3.11899 3.17290 3.10220 -1.03802 1.01454 -3.12386 2.91643 -1.06496 0.83482 3.13661 -1.26792 1.03387 -0.55288 -2.56595 -2.29872 -0.28211 1.68017 -2.58640 1.88854 -0.03834 -2.39453 1.96177 -0.00363 -1.93377 2.02938 0.09924 -2.30436 -0.25184 1.96551 -2.26516 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.010368 0.003227 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.825369e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 662.4965069598 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) -0.0203976246 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.433391 0.000000 1.412238 2.310408 0.000000 1.424516 2.307636 2.305962 0.000000 1.446882 2.368240 2.327221 2.382784 0.000000 2.729841 1.723013 3.074385 3.051305 3.991500 0.000000 2.475948 3.696166 2.790928 3.071690 1.442630 5.189192 0.000000 4.084584 5.430392 3.371569 3.960941 4.302553 6.103080 3.466423 0.000000 2.885583 3.198232 3.215636 1.864228 4.157963 2.840521 4.822556 4.634455 0.000000 6.315613 5.158415 6.665661 6.307786 7.497941 3.641237 8.774916 9.476611 5.372738 0.000000 3.380179 4.679812 3.416973 3.798992 2.493275 6.084347 1.053587 3.046387 5.434021 9.692954 0.000000 4.009882 5.192431 3.942570 4.637253 2.977503 6.658992 1.647034 3.660694 6.288642 10.283295 0.970459 0.000000 3.528228 2.686246 3.692809 3.597431 4.874131 0.985325 5.991924 6.471773 2.834117 3.028054 6.830161 7.447383 0.000000 3.448464 2.971504 3.619008 3.134809 4.860519 1.604652 5.842357 5.960762 1.945353 3.590791 6.604420 7.318391 1.034238 0.000000 3.365769 4.738488 3.031458 3.705396 2.895332 5.930321 1.662688 2.067880 5.098655 9.540690 1.035897 1.629956 6.576334 6.286213 0.000000 4.286023 3.253797 4.634003 4.287453 5.544553 1.640240 6.759697 7.436039 3.481826 2.076486 7.649234 8.266915 1.027839 1.691170 7.471974 0.000000 3.651850 3.717491 3.811038 2.800652 5.006797 2.882246 5.719115 5.278819 0.974575 4.824764 6.327154 7.158520 2.538081 1.511144 5.926553 3.103056 0.000000 4.319386 4.306440 4.670116 3.300752 5.594357 3.458630 6.335201 5.982566 1.545861 4.809777 6.951932 7.821256 3.056895 2.067808 6.617984 3.347060 0.966822 0.000000 3.655365 4.973019 2.821912 3.870675 3.751436 5.780155 2.902427 0.967016 4.767722 9.274186 2.530368 3.012859 6.246566 5.880460 1.502886 7.224298 5.435688 6.213361 0.000000 2.910260 4.144666 1.922094 3.211740 3.300924 4.841171 2.828049 1.546243 4.014109 8.320228 2.817610 3.370647 5.292605 4.964817 1.936681 6.279065 4.641669 5.472230 0.973094 0.000000 5.593781 4.444644 6.095235 5.520583 6.738070 3.038888 8.031941 8.893003 4.690057 0.967185 8.965741 9.582105 2.549813 3.052386 8.868886 1.522528 4.250442 4.199164 8.701566 7.767344 0.000000 5.693288 4.419326 6.323218 5.751283 6.687535 3.277873 8.053869 9.278312 5.205279 1.537976 9.036960 9.600871 3.057079 3.678840 9.042452 2.084884 4.911110 4.877192 9.017847 8.095137 0.967248 0.000000 2.025727 2.613708 3.185675 2.624691 0.965903 4.270533 2.007480 5.037095 4.426193 7.562599 3.008095 3.483218 5.170326 5.157735 3.593191 5.699986 5.296115 5.745071 4.576280 4.175026 6.737357 6.595063 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:.5724,-.6242,.0657;-.6436,-1.3166,-.2451;.9444,.1549,-1.052;.3073,.2454,1.1624;1.6332,-1.5637,.358;-2.0513,-.413,-.658;2.9845,-1.0614,.4136;3.3854,2.3241,-.2136;-1.0003,1.5716,1.0814;-5.6919,-.3553,-.6912;3.9342,-.6052,.4174;4.5443,-1.1467,-.1083;-2.7342,.2902,-.7581;-2.4368,1.0496,-.1222;3.8049,.3051,-.0597;-3.6461,-.082,-.4641;-1.7901,2.064,.7924;-2.317,2.2008,1.5914;3.3842,1.5487,-.7913;2.4471,1.3499,-.9628;-5.0203,-.5732,-.0303;-5.0473,-1.5365,.0535;1.4345,-2.1245,1.1189; 1.6215719 0.3831053 0.3479971 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= 2.96D-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= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.017063153965 -784.017063154 1 7.814113440576e+02 -3.171290540628e+03 9.433742595907e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 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= 1415577600 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= 2.94D+01 9.15D-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= 1.96D+00 1.32D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.82D-02 1.99D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 6.37D-05 7.61D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 1.07D-07 3.26D-05. 45 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 1.23D-10 9.52D-07. 6 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 1.13D-13 3.19D-08. 1 vectors produced by pass 7 Test12= 1.61D-14 1.39D-09 XBig12= 1.37D-16 1.43D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 397 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 83.760 1.460 79.607 0.335 -0.352 71.290 78.425 0.933 75.950 0.353 -0.330 69.046 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT6326.700S Wed Jun 28 22:33:18 2023 -24.65823 -24.65481 -24.65289 -19.19594 -19.19350 -19.15699 -19.15314 -19.15118 -19.13859 -6.86830 -1.21020 -1.16808 -1.16464 -1.09748 -1.09642 -1.04371 -1.04001 -1.03676 -1.02433 -0.60089 -0.59568 -0.59118 -0.58159 -0.58087 -0.55832 -0.55604 -0.55416 -0.53827 -0.51291 -0.50650 -0.45681 -0.44670 -0.43867 -0.42684 -0.42561 -0.41898 -0.41102 -0.40759 -0.40191 -0.39682 -0.38220 -0.37506 -0.35605 -0.35222 -0.34768 -0.33994 -0.00896 0.00953 0.02099 0.03159 0.04550 0.06361 0.08374 0.09647 0.10412 0.11724 0.12119 0.13066 0.13226 0.13832 0.13964 0.15087 0.15493 0.15704 0.16686 0.16918 0.17134 0.18324 0.18640 0.19078 0.19713 0.20661 0.21130 0.21481 0.22054 0.23172 0.23323 0.24594 0.25699 0.26352 0.26494 0.27467 0.27844 0.28256 0.28846 0.29469 0.30205 0.31028 0.32164 0.32658 0.33433 0.33875 0.35601 0.37127 0.37727 0.38593 0.41668 0.42359 0.45649 0.46718 0.47398 0.47480 0.48854 0.49345 0.49555 0.50742 0.51547 0.51943 0.52320 0.53074 0.53542 0.55118 0.57827 0.59716 0.61427 0.63481 0.64323 0.65546 0.67441 0.75336 0.89619 0.90113 0.91945 0.92521 0.92788 0.94936 0.95889 0.96109 0.98117 0.98413 1.00158 1.00694 1.02872 1.03651 1.04102 1.06012 1.07594 1.07854 1.09339 1.16743 1.17487 1.18040 1.20496 1.23073 1.24700 1.25354 1.26837 1.27472 1.29833 1.31777 1.31855 1.34816 1.36720 1.37315 1.37842 1.38801 1.39229 1.40841 1.41689 1.43211 1.43511 1.44342 1.45062 1.46648 1.47331 1.49203 1.50956 1.54515 1.57754 1.58869 1.60810 1.62382 1.62447 1.65313 1.67484 1.72234 1.74767 1.77520 1.79406 1.81415 1.84304 1.87308 1.90616 1.93886 1.96098 1.97470 1.99150 2.00143 2.01284 2.04695 2.05023 2.10033 2.11727 2.16740 2.19026 2.21208 2.24124 2.25903 2.29455 2.36173 2.38592 2.39959 2.44413 2.54970 2.56102 2.56485 2.61347 2.62349 2.64853 2.67542 2.69575 2.71057 2.74561 2.76557 2.80284 2.81676 3.09527 3.10565 3.11465 3.12102 3.13105 3.14938 3.18248 3.18764 3.21713 3.25056 3.25392 3.27763 3.28157 3.29183 3.31241 3.31807 3.48117 3.49642 3.50900 3.65628 3.67670 3.68140 3.76742 3.79011 3.80299 3.81199 3.81520 3.82336 3.82393 3.84627 3.85077 3.85978 3.86169 3.87408 3.88363 3.89657 3.90712 3.94613 3.95592 4.08242 4.21038 4.22240 4.35723 4.64248 4.64745 4.94033 4.95059 4.95701 5.00847 5.08594 5.10183 5.26062 5.32576 5.34765 5.37283 5.51555 5.57781 5.59280 5.60564 5.65883 5.67518 5.75224 5.77354 6.28735 6.31611 6.35832 6.40713 6.43935 6.48990 6.57046 6.59545 6.63758 14.52662 49.82754 49.83377 49.86478 49.87932 49.89170 49.93109 66.82011 66.82787 66.83790 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 1.005701 -0.459531 -0.457167 -0.454302 -0.784031 0.372094 0.568006 0.338049 0.343896 0.345140 -0.597365 0.370563 -0.630828 0.526242 0.530862 0.573712 -0.645485 0.333689 -0.644275 0.343688 -0.649628 0.342506 0.328465 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 1.005701 -0.459531 -0.457167 -0.454302 -0.455566 0.872065 0.841220 0.032100 0.037463 0.038017 1.00000 -1.15799535e+00 -6.48948991e-01 9.85887033e-01 8.37601104e+01 1.46040573e+00 7.96074103e+01 3.34602809e-01 -3.51945095e-01 7.12895728e+01 -20.7298 -0.0010 -0.0008 0.0013 12.0486 18.4019 24.4658 35.1671 42.4620 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 -784.0170632 9.078E-10 7.762E-6 0.1716228 0.1904324 -783.8266308 -783.8256866 -783.8946241 41.2876365,-20.5261411,-20.7614953,-10.6902224,-6.3693839,6.9502109 C01 [X(B1F3H13O6)] -1.2332243 -0.9068894 0.6251165 2.4263134 -0.1520222 -0.0623659 -0.0964501 2.2989509 0.0575004 -0.1232172 0.0896001 2.2960475 -1.4918942 0.1210103 -0.1175449 0.1255048 -0.6982087 -0.0737364 -0.1332769 -0.0621444 -0.6460339 -0.8268057 -0.2346222 0.0798387 -0.2885248 -1.1200838 0.2066316 0.0768509 0.1778785 -0.6664414 -0.6582996 0.0885949 0.0794921 0.0935437 -0.6896036 -0.1428813 0.129663 -0.1580882 -1.3745835 -1.5760251 0.2436135 0.0852192 0.2730517 -1.1575385 -0.2184085 0.0843088 -0.2299057 -0.860579 0.6710415 -0.2602407 -0.1539401 -0.3253872 0.6390306 0.1164455 -0.1952474 0.1403526 0.5180044 1.8753777 0.2064446 -0.0125992 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0.000009799 0.000002187 0.000005741 0.000002688 -0.000003128 0.000011839 -0.000004768 -0.000010450 0.000008200 -0.000003522 0.000001099 -0.000015929 -0.000003334 0.000010780 0.000005428 -0.000004491 0.000003074 -0.000012511 0.000002099 0.000015484 -0.000006031 -0.000005338 0.000011674 -0.000008595 0.000001513 0.000009559 -0.000006753 -0.000004489 -0.000001609 -0.000008068 -0.000002085 -0.000025364 -0.000002809 0.000000859 -0.000005752 0.000005916 0.000008619 -0.000002603 0.000019519 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:.3705,-.6215,-.5103;-.9931,-.7656,-.9281;.8692,.599,-1.0163;.3838,-.5668,.9131;1.1777,-1.7076,-1.0224;-2.1507,.4244,-.4669;2.6124,-1.5793,-.9426;3.8106,1.3633,.4436;-.5558,.7331,1.8632;-5.66,1.1038,.2272;3.6446,-1.3875,-.8548;4.0746,-1.592,-1.7004;-2.6416,1.1466,-.0105;-2.134,1.3004,.8774;3.7224,-.3691,-.6821;-3.6018,.8329,.1794;-1.2117,1.4242,2.068;-1.6484,1.1346,2.8805;3.5885,1.1118,-.4633;2.6242,1.2196,-.5376;-5.0321,.4201,.4987;-5.2934,-.3744,.0127;.8833,-2.5714,-.7059; 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:.3705,-.6215,-.5103;-.9931,-.7656,-.9281;.8692,.599,-1.0163;.3838,-.5668,.9131;1.1777,-1.7076,-1.0224;-2.1507,.4244,-.4669;2.6124,-1.5793,-.9426;3.8106,1.3633,.4436;-.5558,.7331,1.8632;-5.66,1.1038,.2272;3.6446,-1.3875,-.8548;4.0746,-1.592,-1.7004;-2.6416,1.1466,-.0105;-2.134,1.3004,.8774;3.7224,-.3691,-.6821;-3.6018,.8329,.1794;-1.2117,1.4242,2.068;-1.6484,1.1346,2.8805;3.5885,1.1118,-.4633;2.6242,1.2196,-.5376;-5.0321,.4201,.4987;-5.2934,-.3744,.0127;.8833,-2.5714,-.7059; 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/ CONF49 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 46 662.4965069598 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) -0.0203976246 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.433391 0.000000 1.412238 2.310408 0.000000 1.424516 2.307636 2.305962 0.000000 1.446882 2.368240 2.327221 2.382784 0.000000 2.729841 1.723013 3.074385 3.051305 3.991500 0.000000 2.475948 3.696166 2.790928 3.071690 1.442630 5.189192 0.000000 4.084584 5.430392 3.371569 3.960941 4.302553 6.103080 3.466423 0.000000 2.885583 3.198232 3.215636 1.864228 4.157963 2.840521 4.822556 4.634455 0.000000 6.315613 5.158415 6.665661 6.307786 7.497941 3.641237 8.774916 9.476611 5.372738 0.000000 3.380179 4.679812 3.416973 3.798992 2.493275 6.084347 1.053587 3.046387 5.434021 9.692954 0.000000 4.009882 5.192431 3.942570 4.637253 2.977503 6.658992 1.647034 3.660694 6.288642 10.283295 0.970459 0.000000 3.528228 2.686246 3.692809 3.597431 4.874131 0.985325 5.991924 6.471773 2.834117 3.028054 6.830161 7.447383 0.000000 3.448464 2.971504 3.619008 3.134809 4.860519 1.604652 5.842357 5.960762 1.945353 3.590791 6.604420 7.318391 1.034238 0.000000 3.365769 4.738488 3.031458 3.705396 2.895332 5.930321 1.662688 2.067880 5.098655 9.540690 1.035897 1.629956 6.576334 6.286213 0.000000 4.286023 3.253797 4.634003 4.287453 5.544553 1.640240 6.759697 7.436039 3.481826 2.076486 7.649234 8.266915 1.027839 1.691170 7.471974 0.000000 3.651850 3.717491 3.811038 2.800652 5.006797 2.882246 5.719115 5.278819 0.974575 4.824764 6.327154 7.158520 2.538081 1.511144 5.926553 3.103056 0.000000 4.319386 4.306440 4.670116 3.300752 5.594357 3.458630 6.335201 5.982566 1.545861 4.809777 6.951932 7.821256 3.056895 2.067808 6.617984 3.347060 0.966822 0.000000 3.655365 4.973019 2.821912 3.870675 3.751436 5.780155 2.902427 0.967016 4.767722 9.274186 2.530368 3.012859 6.246566 5.880460 1.502886 7.224298 5.435688 6.213361 0.000000 2.910260 4.144666 1.922094 3.211740 3.300924 4.841171 2.828049 1.546243 4.014109 8.320228 2.817610 3.370647 5.292605 4.964817 1.936681 6.279065 4.641669 5.472230 0.973094 0.000000 5.593781 4.444644 6.095235 5.520583 6.738070 3.038888 8.031941 8.893003 4.690057 0.967185 8.965741 9.582105 2.549813 3.052386 8.868886 1.522528 4.250442 4.199164 8.701566 7.767344 0.000000 5.693288 4.419326 6.323218 5.751283 6.687535 3.277873 8.053869 9.278312 5.205279 1.537976 9.036960 9.600871 3.057079 3.678840 9.042452 2.084884 4.911110 4.877192 9.017847 8.095137 0.967248 0.000000 2.025727 2.613708 3.185675 2.624691 0.965903 4.270533 2.007480 5.037095 4.426193 7.562599 3.008095 3.483218 5.170326 5.157735 3.593191 5.699986 5.296115 5.745071 4.576280 4.175026 6.737357 6.595063 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:.5724,-.6242,.0657;-.6436,-1.3166,-.2451;.9444,.1549,-1.052;.3073,.2454,1.1624;1.6332,-1.5637,.358;-2.0513,-.413,-.658;2.9845,-1.0614,.4136;3.3854,2.3241,-.2136;-1.0003,1.5716,1.0814;-5.6919,-.3553,-.6912;3.9342,-.6052,.4174;4.5443,-1.1467,-.1083;-2.7342,.2902,-.7581;-2.4368,1.0496,-.1222;3.8049,.3051,-.0597;-3.6461,-.082,-.4641;-1.7901,2.064,.7924;-2.317,2.2008,1.5914;3.3842,1.5487,-.7913;2.4471,1.3499,-.9628;-5.0203,-.5732,-.0303;-5.0473,-1.5365,.0535;1.4345,-2.1245,1.1189; 1.6215719 0.3831053 0.3479971 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= 2.96D-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= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.017063153960 -784.017063154 1 7.814113417777e+02 -3.171290538233e+03 9.433742594757e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 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. PT144.100S Wed Jun 28 22:33:39 2023 -24.65823 -24.65481 -24.65289 -19.19594 -19.19350 -19.15699 -19.15314 -19.15118 -19.13859 -6.86830 -1.21020 -1.16808 -1.16464 -1.09748 -1.09642 -1.04371 -1.04001 -1.03676 -1.02433 -0.60089 -0.59568 -0.59118 -0.58159 -0.58087 -0.55832 -0.55604 -0.55416 -0.53827 -0.51291 -0.50650 -0.45681 -0.44670 -0.43867 -0.42684 -0.42561 -0.41898 -0.41102 -0.40759 -0.40191 -0.39682 -0.38220 -0.37506 -0.35605 -0.35222 -0.34768 -0.33994 -0.00896 0.00953 0.02099 0.03159 0.04550 0.06361 0.08374 0.09647 0.10412 0.11724 0.12119 0.13066 0.13226 0.13832 0.13964 0.15087 0.15493 0.15704 0.16686 0.16918 0.17134 0.18324 0.18640 0.19078 0.19713 0.20661 0.21130 0.21481 0.22054 0.23172 0.23323 0.24594 0.25699 0.26352 0.26494 0.27467 0.27844 0.28256 0.28846 0.29469 0.30205 0.31028 0.32164 0.32658 0.33433 0.33875 0.35601 0.37127 0.37727 0.38593 0.41668 0.42359 0.45649 0.46718 0.47398 0.47480 0.48854 0.49345 0.49555 0.50742 0.51547 0.51943 0.52320 0.53074 0.53542 0.55118 0.57827 0.59716 0.61427 0.63481 0.64323 0.65546 0.67441 0.75336 0.89619 0.90113 0.91945 0.92521 0.92788 0.94936 0.95889 0.96109 0.98117 0.98413 1.00158 1.00694 1.02872 1.03651 1.04102 1.06012 1.07594 1.07854 1.09339 1.16743 1.17487 1.18040 1.20496 1.23073 1.24700 1.25354 1.26837 1.27472 1.29833 1.31777 1.31855 1.34816 1.36720 1.37315 1.37842 1.38801 1.39229 1.40841 1.41689 1.43211 1.43511 1.44342 1.45062 1.46648 1.47331 1.49203 1.50956 1.54515 1.57754 1.58869 1.60810 1.62382 1.62447 1.65313 1.67484 1.72234 1.74767 1.77520 1.79406 1.81415 1.84304 1.87308 1.90616 1.93886 1.96098 1.97470 1.99150 2.00143 2.01284 2.04695 2.05023 2.10033 2.11727 2.16740 2.19026 2.21208 2.24124 2.25903 2.29455 2.36173 2.38592 2.39959 2.44413 2.54970 2.56102 2.56485 2.61347 2.62349 2.64853 2.67542 2.69575 2.71057 2.74561 2.76557 2.80284 2.81676 3.09527 3.10565 3.11465 3.12102 3.13105 3.14938 3.18248 3.18764 3.21713 3.25056 3.25392 3.27763 3.28157 3.29183 3.31241 3.31807 3.48117 3.49642 3.50900 3.65628 3.67670 3.68140 3.76742 3.79011 3.80299 3.81199 3.81520 3.82336 3.82393 3.84627 3.85077 3.85978 3.86169 3.87408 3.88363 3.89657 3.90712 3.94613 3.95592 4.08242 4.21038 4.22240 4.35723 4.64248 4.64745 4.94033 4.95059 4.95701 5.00847 5.08594 5.10183 5.26062 5.32576 5.34765 5.37283 5.51555 5.57781 5.59280 5.60564 5.65883 5.67518 5.75224 5.77354 6.28735 6.31611 6.35832 6.40713 6.43935 6.48990 6.57046 6.59545 6.63758 14.52662 49.82754 49.83377 49.86478 49.87932 49.89170 49.93109 66.82011 66.82787 66.83790 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 1.005701 -0.459531 -0.457167 -0.454301 -0.784031 0.372094 0.568006 0.338049 0.343896 0.345140 -0.597365 0.370563 -0.630828 0.526242 0.530862 0.573712 -0.645485 0.333689 -0.644275 0.343688 -0.649629 0.342506 0.328465 1.00000 -2.9433 -1.6495 2.5059 4.2028 35.3753 -45.4269 -59.6563 3.1345 5.8664 3.0325 58.6113 -22.1909 -36.4203 3.1345 5.8664 3.0325 -139.5605 -3.9666 12.9978 9.9696 -72.9947 -38.5240 -20.5407 0.6299 22.1578 -9.8101 -470.8064 -468.5123 -216.8114 129.3038 255.2194 64.4727 -0.1307 -7.7871 19.7648 -288.8846 -485.9088 -95.8318 80.0987 0.5538 -35.7738 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ16 LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF49 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0170632 RMSD=1.036e-09 Dipole=-1.2332244,-0.9068894,0.6251167 Quadrupole=41.2876371,-20.526141,-20.7614961,-10.6902229,-6.3693821,6.9502103 PG=C01 [X(B1F3H13O6)] 0 0.3704714569 -0.6214792447 -0.5103206313 0 -0.9930909911 -0.765574469 -0.9281041851 0 0.8691674084 0.5990487881 -1.0163144951 0 0.3837559678 -0.5668224416 0.9130846317 0 1.1776728799 -1.707625463 -1.0223543659 0 -2.1506903889 0.4244146319 -0.4669494242 0 2.6123661988 -1.5792762626 -0.9425860546 0 3.8105979882 1.3633068378 0.443607373 0 -0.5558291176 0.7330864618 1.8632223355 0 -5.6599876643 1.1037874669 0.2272332816 0 3.6446311201 -1.3875119609 -0.8548252105 0 4.07463057 -1.5920334356 -1.7004381285 0 -2.6415846427 1.1465968913 -0.010504912 0 -2.1340254693 1.3004027711 0.8773997934 0 3.7223662239 -0.3690831215 -0.6820778289 0 -3.6017964335 0.8329446704 0.179410778 0 -1.2117062061 1.424232905 2.068008843 0 -1.6483641009 1.1345545522 2.8805113971 0 3.588451065 1.1117510566 -0.4633046486 0 2.6242063881 1.2195936722 -0.5375602088 0 -5.032069317 0.4200686981 0.4986990403 0 -5.2933519722 -0.3743646993 0.0127201543 0 0.8833305617 -2.5714309545 -0.7058564294 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:.3705,-.6215,-.5103;-.9931,-.7656,-.9281;.8692,.599,-1.0163;.3838,-.5668,.9131;1.1777,-1.7076,-1.0224;-2.1507,.4244,-.4669;2.6124,-1.5793,-.9426;3.8106,1.3633,.4436;-.5558,.7331,1.8632;-5.66,1.1038,.2272;3.6446,-1.3875,-.8548;4.0746,-1.592,-1.7004;-2.6416,1.1466,-.0105;-2.134,1.3004,.8774;3.7224,-.3691,-.6821;-3.6018,.8329,.1794;-1.2117,1.4242,2.068;-1.6484,1.1346,2.8805;3.5885,1.1118,-.4633;2.6242,1.2196,-.5376;-5.0321,.4201,.4987;-5.2934,-.3744,.0127;.8833,-2.5714,-.7059; 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/ CONF49 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 46 662.4965069598 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) -0.0203976246 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.433391 0.000000 1.412238 2.310408 0.000000 1.424516 2.307636 2.305962 0.000000 1.446882 2.368240 2.327221 2.382784 0.000000 2.729841 1.723013 3.074385 3.051305 3.991500 0.000000 2.475948 3.696166 2.790928 3.071690 1.442630 5.189192 0.000000 4.084584 5.430392 3.371569 3.960941 4.302553 6.103080 3.466423 0.000000 2.885583 3.198232 3.215636 1.864228 4.157963 2.840521 4.822556 4.634455 0.000000 6.315613 5.158415 6.665661 6.307786 7.497941 3.641237 8.774916 9.476611 5.372738 0.000000 3.380179 4.679812 3.416973 3.798992 2.493275 6.084347 1.053587 3.046387 5.434021 9.692954 0.000000 4.009882 5.192431 3.942570 4.637253 2.977503 6.658992 1.647034 3.660694 6.288642 10.283295 0.970459 0.000000 3.528228 2.686246 3.692809 3.597431 4.874131 0.985325 5.991924 6.471773 2.834117 3.028054 6.830161 7.447383 0.000000 3.448464 2.971504 3.619008 3.134809 4.860519 1.604652 5.842357 5.960762 1.945353 3.590791 6.604420 7.318391 1.034238 0.000000 3.365769 4.738488 3.031458 3.705396 2.895332 5.930321 1.662688 2.067880 5.098655 9.540690 1.035897 1.629956 6.576334 6.286213 0.000000 4.286023 3.253797 4.634003 4.287453 5.544553 1.640240 6.759697 7.436039 3.481826 2.076486 7.649234 8.266915 1.027839 1.691170 7.471974 0.000000 3.651850 3.717491 3.811038 2.800652 5.006797 2.882246 5.719115 5.278819 0.974575 4.824764 6.327154 7.158520 2.538081 1.511144 5.926553 3.103056 0.000000 4.319386 4.306440 4.670116 3.300752 5.594357 3.458630 6.335201 5.982566 1.545861 4.809777 6.951932 7.821256 3.056895 2.067808 6.617984 3.347060 0.966822 0.000000 3.655365 4.973019 2.821912 3.870675 3.751436 5.780155 2.902427 0.967016 4.767722 9.274186 2.530368 3.012859 6.246566 5.880460 1.502886 7.224298 5.435688 6.213361 0.000000 2.910260 4.144666 1.922094 3.211740 3.300924 4.841171 2.828049 1.546243 4.014109 8.320228 2.817610 3.370647 5.292605 4.964817 1.936681 6.279065 4.641669 5.472230 0.973094 0.000000 5.593781 4.444644 6.095235 5.520583 6.738070 3.038888 8.031941 8.893003 4.690057 0.967185 8.965741 9.582105 2.549813 3.052386 8.868886 1.522528 4.250442 4.199164 8.701566 7.767344 0.000000 5.693288 4.419326 6.323218 5.751283 6.687535 3.277873 8.053869 9.278312 5.205279 1.537976 9.036960 9.600871 3.057079 3.678840 9.042452 2.084884 4.911110 4.877192 9.017847 8.095137 0.967248 0.000000 2.025727 2.613708 3.185675 2.624691 0.965903 4.270533 2.007480 5.037095 4.426193 7.562599 3.008095 3.483218 5.170326 5.157735 3.593191 5.699986 5.296115 5.745071 4.576280 4.175026 6.737357 6.595063 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:.5724,-.6242,.0657;-.6436,-1.3166,-.2451;.9444,.1549,-1.052;.3073,.2454,1.1624;1.6332,-1.5637,.358;-2.0513,-.413,-.658;2.9845,-1.0614,.4136;3.3854,2.3241,-.2136;-1.0003,1.5716,1.0814;-5.6919,-.3553,-.6912;3.9342,-.6052,.4174;4.5443,-1.1467,-.1083;-2.7342,.2902,-.7581;-2.4368,1.0496,-.1222;3.8049,.3051,-.0597;-3.6461,-.082,-.4641;-1.7901,2.064,.7924;-2.317,2.2008,1.5914;3.3842,1.5487,-.7913;2.4471,1.3499,-.9628;-5.0203,-.5732,-.0303;-5.0473,-1.5365,.0535;1.4345,-2.1245,1.1189; 1.6215719 0.3831053 0.3479971 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= 2.96D-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= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.017063153960 -784.017063154 1 7.814113417777e+02 -3.171290538233e+03 9.433742594757e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 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. PT1369.300S Wed Jun 28 22:36:54 2023 -24.65823 -24.65481 -24.65289 -19.19594 -19.19350 -19.15699 -19.15314 -19.15118 -19.13859 -6.86830 -1.21020 -1.16808 -1.16464 -1.09748 -1.09642 -1.04371 -1.04001 -1.03676 -1.02433 -0.60089 -0.59568 -0.59118 -0.58159 -0.58087 -0.55832 -0.55604 -0.55416 -0.53827 -0.51291 -0.50650 -0.45681 -0.44670 -0.43867 -0.42684 -0.42561 -0.41898 -0.41102 -0.40759 -0.40191 -0.39682 -0.38220 -0.37506 -0.35605 -0.35222 -0.34768 -0.33994 -0.00896 0.00953 0.02099 0.03159 0.04550 0.06361 0.08374 0.09647 0.10412 0.11724 0.12119 0.13066 0.13226 0.13832 0.13964 0.15087 0.15493 0.15704 0.16686 0.16918 0.17134 0.18324 0.18640 0.19078 0.19713 0.20661 0.21130 0.21481 0.22054 0.23172 0.23323 0.24594 0.25699 0.26352 0.26494 0.27467 0.27844 0.28256 0.28846 0.29469 0.30205 0.31028 0.32164 0.32658 0.33433 0.33875 0.35601 0.37127 0.37727 0.38593 0.41668 0.42359 0.45649 0.46718 0.47398 0.47480 0.48854 0.49345 0.49555 0.50742 0.51547 0.51943 0.52320 0.53074 0.53542 0.55118 0.57827 0.59716 0.61427 0.63481 0.64323 0.65546 0.67441 0.75336 0.89619 0.90113 0.91945 0.92521 0.92788 0.94936 0.95889 0.96109 0.98117 0.98413 1.00158 1.00694 1.02872 1.03651 1.04102 1.06012 1.07594 1.07854 1.09339 1.16743 1.17487 1.18040 1.20496 1.23073 1.24700 1.25354 1.26837 1.27472 1.29833 1.31777 1.31855 1.34816 1.36720 1.37315 1.37842 1.38801 1.39229 1.40841 1.41689 1.43211 1.43511 1.44342 1.45062 1.46648 1.47331 1.49203 1.50956 1.54515 1.57754 1.58869 1.60810 1.62382 1.62447 1.65313 1.67484 1.72234 1.74767 1.77520 1.79406 1.81415 1.84304 1.87308 1.90616 1.93886 1.96098 1.97470 1.99150 2.00143 2.01284 2.04695 2.05023 2.10033 2.11727 2.16740 2.19026 2.21208 2.24124 2.25903 2.29455 2.36173 2.38592 2.39959 2.44413 2.54970 2.56102 2.56485 2.61347 2.62349 2.64853 2.67542 2.69575 2.71057 2.74561 2.76557 2.80284 2.81676 3.09527 3.10565 3.11465 3.12102 3.13105 3.14938 3.18248 3.18764 3.21713 3.25056 3.25392 3.27763 3.28157 3.29183 3.31241 3.31807 3.48117 3.49642 3.50900 3.65628 3.67670 3.68140 3.76742 3.79011 3.80299 3.81199 3.81520 3.82336 3.82393 3.84627 3.85077 3.85978 3.86169 3.87408 3.88363 3.89657 3.90712 3.94613 3.95592 4.08242 4.21038 4.22240 4.35723 4.64248 4.64745 4.94033 4.95059 4.95701 5.00847 5.08594 5.10183 5.26062 5.32576 5.34765 5.37283 5.51555 5.57781 5.59280 5.60564 5.65883 5.67518 5.75224 5.77354 6.28735 6.31611 6.35832 6.40713 6.43935 6.48990 6.57046 6.59545 6.63758 14.52662 49.82754 49.83377 49.86478 49.87932 49.89170 49.93109 66.82011 66.82787 66.83790 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 1.005701 -0.459531 -0.457167 -0.454301 -0.784031 0.372094 0.568006 0.338049 0.343896 0.345140 -0.597365 0.370563 -0.630828 0.526242 0.530862 0.573712 -0.645485 0.333689 -0.644275 0.343688 -0.649629 0.342506 0.328465 1.00000 -2.9433 -1.6495 2.5059 4.2028 35.3753 -45.4269 -59.6563 3.1345 5.8664 3.0325 58.6113 -22.1909 -36.4203 3.1345 5.8664 3.0325 -139.5605 -3.9666 12.9978 9.9696 -72.9947 -38.5240 -20.5407 0.6299 22.1578 -9.8101 -470.8064 -468.5123 -216.8114 129.3038 255.2194 64.4727 -0.1307 -7.7871 19.7648 -288.8846 -485.9088 -95.8318 80.0987 0.5538 -35.7738 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ16 LAMSABHI 28-Jun-2023 0 Wavefunction basicity/CONF49 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0170632 RMSD=1.036e-09 Dipole=-1.2332244,-0.9068894,0.6251167 Quadrupole=41.2876371,-20.526141,-20.7614961,-10.6902229,-6.3693821,6.9502103 PG=C01 [X(B1F3H13O6)] 0 0.3704714569 -0.6214792447 -0.5103206313 0 -0.9930909911 -0.765574469 -0.9281041851 0 0.8691674084 0.5990487881 -1.0163144951 0 0.3837559678 -0.5668224416 0.9130846317 0 1.1776728799 -1.707625463 -1.0223543659 0 -2.1506903889 0.4244146319 -0.4669494242 0 2.6123661988 -1.5792762626 -0.9425860546 0 3.8105979882 1.3633068378 0.443607373 0 -0.5558291176 0.7330864618 1.8632223355 0 -5.6599876643 1.1037874669 0.2272332816 0 3.6446311201 -1.3875119609 -0.8548252105 0 4.07463057 -1.5920334356 -1.7004381285 0 -2.6415846427 1.1465968913 -0.010504912 0 -2.1340254693 1.3004027711 0.8773997934 0 3.7223662239 -0.3690831215 -0.6820778289 0 -3.6017964335 0.8329446704 0.179410778 0 -1.2117062061 1.424232905 2.068008843 0 -1.6483641009 1.1345545522 2.8805113971 0 3.588451065 1.1117510566 -0.4633046486 0 2.6242063881 1.2195936722 -0.5375602088 0 -5.032069317 0.4200686981 0.4986990403 0 -5.2933519722 -0.3743646993 0.0127201543 0 0.8833305617 -2.5714309545 -0.7058564294 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:.3705,-.6215,-.5103;-.9931,-.7656,-.9281;.8692,.599,-1.0163;.3838,-.5668,.9131;1.1777,-1.7076,-1.0224;-2.1507,.4244,-.4669;2.6124,-1.5793,-.9426;3.8106,1.3633,.4436;-.5558,.7331,1.8632;-5.66,1.1038,.2272;3.6446,-1.3875,-.8548;4.0746,-1.592,-1.7004;-2.6416,1.1466,-.0105;-2.134,1.3004,.8774;3.7224,-.3691,-.6821;-3.6018,.8329,.1794;-1.2117,1.4242,2.068;-1.6484,1.1346,2.8805;3.5885,1.1118,-.4633;2.6242,1.2196,-.5376;-5.0321,.4201,.4987;-5.2934,-.3744,.0127;.8833,-2.5714,-.7059; 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/ CONF49 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 46 662.4965069598 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) -0.0203976246 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.433391 0.000000 1.412238 2.310408 0.000000 1.424516 2.307636 2.305962 0.000000 1.446882 2.368240 2.327221 2.382784 0.000000 2.729841 1.723013 3.074385 3.051305 3.991500 0.000000 2.475948 3.696166 2.790928 3.071690 1.442630 5.189192 0.000000 4.084584 5.430392 3.371569 3.960941 4.302553 6.103080 3.466423 0.000000 2.885583 3.198232 3.215636 1.864228 4.157963 2.840521 4.822556 4.634455 0.000000 6.315613 5.158415 6.665661 6.307786 7.497941 3.641237 8.774916 9.476611 5.372738 0.000000 3.380179 4.679812 3.416973 3.798992 2.493275 6.084347 1.053587 3.046387 5.434021 9.692954 0.000000 4.009882 5.192431 3.942570 4.637253 2.977503 6.658992 1.647034 3.660694 6.288642 10.283295 0.970459 0.000000 3.528228 2.686246 3.692809 3.597431 4.874131 0.985325 5.991924 6.471773 2.834117 3.028054 6.830161 7.447383 0.000000 3.448464 2.971504 3.619008 3.134809 4.860519 1.604652 5.842357 5.960762 1.945353 3.590791 6.604420 7.318391 1.034238 0.000000 3.365769 4.738488 3.031458 3.705396 2.895332 5.930321 1.662688 2.067880 5.098655 9.540690 1.035897 1.629956 6.576334 6.286213 0.000000 4.286023 3.253797 4.634003 4.287453 5.544553 1.640240 6.759697 7.436039 3.481826 2.076486 7.649234 8.266915 1.027839 1.691170 7.471974 0.000000 3.651850 3.717491 3.811038 2.800652 5.006797 2.882246 5.719115 5.278819 0.974575 4.824764 6.327154 7.158520 2.538081 1.511144 5.926553 3.103056 0.000000 4.319386 4.306440 4.670116 3.300752 5.594357 3.458630 6.335201 5.982566 1.545861 4.809777 6.951932 7.821256 3.056895 2.067808 6.617984 3.347060 0.966822 0.000000 3.655365 4.973019 2.821912 3.870675 3.751436 5.780155 2.902427 0.967016 4.767722 9.274186 2.530368 3.012859 6.246566 5.880460 1.502886 7.224298 5.435688 6.213361 0.000000 2.910260 4.144666 1.922094 3.211740 3.300924 4.841171 2.828049 1.546243 4.014109 8.320228 2.817610 3.370647 5.292605 4.964817 1.936681 6.279065 4.641669 5.472230 0.973094 0.000000 5.593781 4.444644 6.095235 5.520583 6.738070 3.038888 8.031941 8.893003 4.690057 0.967185 8.965741 9.582105 2.549813 3.052386 8.868886 1.522528 4.250442 4.199164 8.701566 7.767344 0.000000 5.693288 4.419326 6.323218 5.751283 6.687535 3.277873 8.053869 9.278312 5.205279 1.537976 9.036960 9.600871 3.057079 3.678840 9.042452 2.084884 4.911110 4.877192 9.017847 8.095137 0.967248 0.000000 2.025727 2.613708 3.185675 2.624691 0.965903 4.270533 2.007480 5.037095 4.426193 7.562599 3.008095 3.483218 5.170326 5.157735 3.593191 5.699986 5.296115 5.745071 4.576280 4.175026 6.737357 6.595063 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:.5724,-.6242,.0657;-.6436,-1.3166,-.2451;.9444,.1549,-1.052;.3073,.2454,1.1624;1.6332,-1.5637,.358;-2.0513,-.413,-.658;2.9845,-1.0614,.4136;3.3854,2.3241,-.2136;-1.0003,1.5716,1.0814;-5.6919,-.3553,-.6912;3.9342,-.6052,.4174;4.5443,-1.1467,-.1083;-2.7342,.2902,-.7581;-2.4368,1.0496,-.1222;3.8049,.3051,-.0597;-3.6461,-.082,-.4641;-1.7901,2.064,.7924;-2.317,2.2008,1.5914;3.3842,1.5487,-.7913;2.4471,1.3499,-.9628;-5.0203,-.5732,-.0303;-5.0473,-1.5365,.0535;1.4345,-2.1245,1.1189; 1.6215719 0.3831053 0.3479971 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= 6.70D-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= 552 552 552 552 552 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.021969423977 -784.055512153919 -0.033542729941 -784.055660903199 -0.000148749280 -784.055810075181 -0.000149171983 -784.055817665173 -0.000007589992 -784.055818466768 -0.000000801595 -784.055818487312 -0.000000020544 -784.055818495218 -0.000000007906 -784.055818495237 -0.000000000020 -784.055818495 9 7.812978236401e+02 -3.171484698710e+03 9.436431827487e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414924614 LenY= 1414602558 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. PT2192.300S Wed Jun 28 22:41:30 2023 -24.65646 -24.65285 -24.65096 -19.19540 -19.19289 -19.15667 -19.15286 -19.15090 -19.13691 -6.85815 -1.20648 -1.16515 -1.16169 -1.09634 -1.09532 -1.04263 -1.03877 -1.03555 -1.02180 -0.59894 -0.59426 -0.58944 -0.58041 -0.57875 -0.55685 -0.55487 -0.55262 -0.53531 -0.51000 -0.50351 -0.45590 -0.44634 -0.43787 -0.42601 -0.42461 -0.41865 -0.41080 -0.40772 -0.40127 -0.39600 -0.38144 -0.37398 -0.35634 -0.35238 -0.34782 -0.33944 -0.00974 0.00919 0.02015 0.03064 0.04434 0.06205 0.08161 0.09466 0.10124 0.11312 0.11701 0.12784 0.13050 0.13391 0.13694 0.14731 0.15259 0.15397 0.16373 0.16679 0.16895 0.17640 0.18395 0.18746 0.19508 0.20056 0.20531 0.21157 0.21504 0.22516 0.22969 0.23653 0.24711 0.25113 0.26068 0.26187 0.27241 0.27491 0.28357 0.28826 0.29336 0.30194 0.30976 0.31173 0.31736 0.33119 0.34688 0.35755 0.36417 0.37672 0.39128 0.39738 0.40949 0.41301 0.42751 0.45219 0.45830 0.46349 0.46974 0.47591 0.48200 0.49076 0.49308 0.50088 0.50451 0.51827 0.52477 0.53754 0.54781 0.55484 0.55796 0.57140 0.59974 0.61027 0.62212 0.62406 0.64350 0.64812 0.65613 0.66686 0.66835 0.68695 0.69184 0.70369 0.71901 0.73828 0.75408 0.76953 0.77755 0.78694 0.80127 0.81093 0.81651 0.82799 0.83699 0.84579 0.84984 0.86592 0.87919 0.89013 0.90873 0.92130 0.92252 0.93502 0.94187 0.94932 0.97836 0.98318 0.98994 0.99640 1.00936 1.01359 1.02155 1.02844 1.03166 1.04168 1.06141 1.06527 1.08835 1.09913 1.11266 1.12280 1.12527 1.13042 1.13519 1.14303 1.15219 1.16252 1.17016 1.19520 1.19830 1.20441 1.21037 1.22829 1.23508 1.24604 1.25608 1.27365 1.27882 1.29153 1.30016 1.30540 1.31852 1.32114 1.33388 1.34569 1.35211 1.36820 1.38009 1.39621 1.40953 1.41605 1.42694 1.43386 1.44676 1.45606 1.47562 1.47926 1.48556 1.49953 1.50427 1.51165 1.52355 1.55597 1.56832 1.57524 1.58506 1.59565 1.60767 1.61548 1.63247 1.63850 1.64272 1.65759 1.66783 1.67710 1.69111 1.71457 1.72476 1.73535 1.75716 1.78996 1.79317 1.80936 1.83553 1.87149 1.89261 1.91108 1.95749 1.96904 1.98127 2.02494 2.03495 2.09376 2.15349 2.19594 2.21657 2.24275 2.26027 2.26673 2.28509 2.34055 2.35447 2.43918 2.50617 2.53036 2.60051 2.65908 2.66928 2.68666 2.69720 2.72043 2.74303 2.76382 2.76932 2.77419 2.79614 2.82890 2.84675 2.89187 2.92042 2.94208 2.98540 3.00221 3.01961 3.10395 3.13922 3.15009 3.15711 3.16993 3.18208 3.22555 3.23218 3.23781 3.26294 3.29347 3.30714 3.31911 3.32370 3.33045 3.35949 3.37540 3.38454 3.39513 3.41648 3.42622 3.43911 3.46776 3.48044 3.50392 3.51263 3.52614 3.55297 3.55806 3.58632 3.65310 3.70686 3.71759 3.74751 3.78365 3.87938 3.90753 3.92386 3.96433 3.98250 3.99801 4.01104 4.01963 4.03037 4.06279 4.09204 4.10703 4.13402 4.14266 4.14603 4.21359 4.22972 4.27627 4.29969 4.32399 4.35522 4.36737 4.39650 4.53070 4.54427 4.58727 4.60141 4.62950 4.65176 4.66036 4.67596 4.69172 4.70926 4.73044 4.73829 4.75090 4.76412 4.78002 4.79997 4.81724 4.84030 4.85269 4.87697 4.91070 4.91856 4.93104 4.95057 4.96042 4.97395 4.98222 5.02460 5.03593 5.05459 5.07487 5.08816 5.09194 5.09594 5.10302 5.12113 5.14746 5.15651 5.17431 5.17766 5.19682 5.21198 5.21739 5.24337 5.25235 5.27266 5.27772 5.29156 5.30118 5.35702 5.38507 5.39396 5.40328 5.41412 5.41782 5.44462 5.45727 5.46778 5.49582 5.49869 5.57216 5.57463 5.58407 5.60526 5.61131 5.62490 5.62824 5.65545 5.68276 5.71333 5.71678 5.73483 5.74066 5.75534 5.83421 5.83965 5.89010 5.93960 5.94989 6.14531 6.40309 6.43516 6.46169 6.52583 6.53886 6.57110 6.64470 6.64595 6.64909 6.65484 6.68340 6.69578 6.69746 6.70329 6.73460 6.75312 6.77400 6.78829 6.82248 6.85745 6.88538 6.92839 6.95031 6.96437 6.96841 6.98197 7.00105 7.01168 7.03156 7.06826 7.08568 7.10113 7.13891 7.14794 7.20687 7.31696 7.35146 7.37819 7.43268 7.46400 7.66545 8.05143 8.05735 14.35520 14.36095 14.37557 14.38240 14.38420 14.38624 14.38999 14.39645 14.39891 14.40572 14.41164 14.41543 14.43495 14.44433 14.45868 14.47151 14.48584 14.53931 14.64112 14.66014 14.66698 14.67863 14.81306 14.81984 14.90763 14.92793 14.96579 15.04264 15.04556 15.04768 16.02079 19.33304 19.34236 19.35068 19.36414 19.39216 19.39864 19.40582 19.41620 19.45697 19.53170 19.54396 19.55948 19.57199 19.61905 19.64138 49.93819 49.95629 49.98744 50.02731 50.03302 50.16204 66.97046 67.05374 67.06186 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 1.326165 -0.498949 -0.485380 -0.494991 -1.052425 0.413767 0.720633 0.300628 0.407968 0.313297 -0.721612 0.321702 -0.757400 0.639307 0.656776 0.665103 -0.719489 0.296938 -0.702757 0.389083 -0.633334 0.308742 0.306228 1.00000 -2.8549 -1.5145 2.3998 4.0253 35.8810 -45.0396 -59.1678 2.7957 5.7003 2.7894 58.6565 -22.2641 -36.3923 2.7957 5.7003 2.7894 -134.6845 -3.1728 12.4916 9.5656 -69.8088 -37.4823 -19.7965 0.6490 21.6409 -9.7044 -462.7541 -465.1396 -215.5698 122.7222 246.3515 62.1578 -0.2972 -7.4828 18.6734 -288.8705 -480.0382 -96.0622 76.1395 -0.1097 -35.1313 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ16 LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF49water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0558185 RMSD=7.123e-09 Dipole=-1.1884067,-0.8461809,0.6161748 Quadrupole=41.1786357,-20.3392259,-20.8394098,-10.7916709,-6.6461059,6.932811 PG=C01 [X(B1F3H13O6)] 0 0.3704714569 -0.6214792447 -0.5103206313 0 -0.9930909911 -0.765574469 -0.9281041851 0 0.8691674084 0.5990487881 -1.0163144951 0 0.3837559678 -0.5668224416 0.9130846317 0 1.1776728799 -1.707625463 -1.0223543659 0 -2.1506903889 0.4244146319 -0.4669494242 0 2.6123661988 -1.5792762626 -0.9425860546 0 3.8105979882 1.3633068378 0.443607373 0 -0.5558291176 0.7330864618 1.8632223355 0 -5.6599876643 1.1037874669 0.2272332816 0 3.6446311201 -1.3875119609 -0.8548252105 0 4.07463057 -1.5920334356 -1.7004381285 0 -2.6415846427 1.1465968913 -0.010504912 0 -2.1340254693 1.3004027711 0.8773997934 0 3.7223662239 -0.3690831215 -0.6820778289 0 -3.6017964335 0.8329446704 0.179410778 0 -1.2117062061 1.424232905 2.068008843 0 -1.6483641009 1.1345545522 2.8805113971 0 3.588451065 1.1117510566 -0.4633046486 0 2.6242063881 1.2195936722 -0.5375602088 0 -5.032069317 0.4200686981 0.4986990403 0 -5.2933519722 -0.3743646993 0.0127201543 0 0.8833305617 -2.5714309545 -0.7058564294