Gaussian 16 GINC-GANDULLAS LAMSABHI Optimization basicity/ CONF27 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:.1481,-.4549,-.7016;-.8215,.2954,-1.4345;.7718,.3954,.2016;-.5195,-1.4779,-.0216;1.1483,-.974,-1.6295;-2.1709,.8674,-.5975;2.4563,-1.2606,-1.2725;3.2214,.3733,1.2466;-3.2099,3.5942,1.5691;-3.7462,-1.2564,1.5505;3.4707,-1.4652,-1.0091;4.0384,-1.1407,-1.7247;-2.9382,1.1263,-.0343;-2.7337,2.0507,.3937;3.7074,-.9277,-.1506;-3.0115,.4125,.7169;-2.4594,3.3592,1.0096;-2.4522,4.0305,.3159;4.0006,-.1685,1.0699;4.0417,-.7865,1.8102;-3.0672,-.6109,1.7816;-2.2356,-1.0961,1.7106;.8083,-1.6619,-2.2139; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141752/Gau-8196.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141752/" 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/ CONF27 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 1.4283 1.3885 1.3981 1.4598 1.6878 1.3858 0.9646 0.9864 1.0678 0.9654 0.9652 0.9649 0.9693 1.0402 1.039 1.0388 1.472 1.4669 1.4779 0.9653 0.9652 0.9654 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 108.4839 108.0489 109.0149 110.2502 108.8711 112.0973 117.7917 123.8193 113.3965 109.9589 108.0666 108.7051 107.6383 108.3988 106.7023 109.1122 108.3045 104.6524 108.5979 106.3487 104.6753 108.3775 108.4985 104.6197 105.2227 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 8 3 1 1 22 8 3 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 173.7472 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9617 180.5506 178.4423 178.1742 179.6257 181.2006 180.451 179.5 179.4229 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 -67.663 51.8596 173.918 153.0567 -69.4218 34.8808 172.4023 -87.3654 50.1562 88.4337 -27.5271 -137.5395 -21.3014 83.2356 -160.5263 -5.2801 106.4681 111.4718 -136.78 -179.0601 67.9145 -63.1137 -176.139 -99.2976 12.0671 144.3234 -104.3119 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 464 308 650.4219084932 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= 2.50D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 35 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00174 0.00218 0.00290 0.00551 0.00882 0.01432 0.01647 0.02019 0.02356 0.02562 0.02863 0.03214 0.03422 0.03834 0.04198 0.04745 0.05012 0.05060 0.05332 0.05746 0.06069 0.06660 0.07409 0.07777 0.08458 0.10053 0.10593 0.11034 0.11678 0.11852 0.12176 0.12564 0.12959 0.14352 0.14877 0.15884 0.16101 0.16125 0.16223 0.16619 0.18723 0.21587 0.26748 0.32686 0.33236 0.38581 0.40201 0.40761 0.41940 0.44190 0.45721 0.49790 0.53575 0.54120 0.54368 0.54416 0.54442 0.54475 0.54597 0.55413 0.80419 0.96354 -4.87761311e-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 2.71305 2.67196 2.68963 2.73127 3.23373 2.73607 1.82499 1.86393 1.98792 1.83977 1.82777 1.82684 1.83454 1.95969 1.94347 1.95439 2.87985 2.83589 2.85443 1.82786 1.82711 1.84097 1.88607 1.87796 1.93411 1.89935 1.90502 1.95958 2.00195 2.07862 1.96703 1.94548 1.90197 1.84102 1.89404 1.89171 1.83367 1.90378 1.93675 1.83741 1.93964 1.74445 1.84623 1.94854 1.94768 1.84461 1.76577 2.87175 3.04878 3.12737 2.97216 2.99934 3.12080 3.13098 3.16039 3.16705 3.14917 -0.86366 1.18461 -2.95015 2.83625 -1.11902 0.76116 3.08908 -1.34641 0.98150 1.28114 -0.68884 -2.33353 -0.31786 1.61738 -2.65013 0.00668 1.92651 2.00904 -2.35431 3.11452 1.07096 -1.18763 3.05200 -1.84533 0.08986 2.44658 -1.90141 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00002 -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 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00003 -0.00001 -0.00002 0.00001 -0.00000 -0.00004 -0.00004 -0.00003 -0.00003 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 0.00002 0.00003 0.00005 0.00005 0.00003 0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00004 -0.00004 -0.00004 -0.00004 0.00002 0.00000 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00016 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00001 0.00003 0.00003 0.00005 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00000 0.00011 -0.00004 0.00002 -0.00004 -0.00001 -0.00000 -0.00001 0.00003 0.00002 0.00002 0.00001 -0.00000 0.00001 -0.00004 0.00001 -0.00001 0.00010 -0.00001 -0.00005 0.00006 -0.00002 0.00004 0.00007 -0.00004 0.00006 0.00002 -0.00000 0.00005 -0.00015 -0.00020 -0.00019 -0.00019 0.00009 0.00001 0.00009 0.00000 0.00009 0.00001 0.00024 0.00017 -0.00011 -0.00014 -0.00006 -0.00009 0.00009 0.00010 0.00007 0.00008 -0.00010 -0.00010 -0.00004 -0.00004 -0.00006 -0.00004 -0.00008 -0.00007 -0.00003 -0.00000 -0.00000 0.00000 -0.00013 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00005 0.00001 0.00005 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00001 0.00012 -0.00003 0.00003 -0.00004 -0.00002 -0.00001 -0.00001 0.00003 0.00003 0.00003 0.00001 -0.00001 0.00001 -0.00005 0.00002 -0.00001 0.00010 -0.00001 -0.00008 0.00006 -0.00002 0.00003 0.00008 -0.00003 0.00003 0.00001 -0.00002 0.00006 -0.00015 -0.00024 -0.00022 -0.00022 0.00006 -0.00001 0.00005 -0.00001 0.00007 0.00000 0.00026 0.00020 -0.00006 -0.00009 -0.00003 -0.00007 0.00009 0.00010 0.00006 0.00007 -0.00015 -0.00015 -0.00008 -0.00008 -0.00004 -0.00004 -0.00007 -0.00007 2.71303 2.67196 2.68962 2.73128 3.23360 2.73607 1.82499 1.86394 1.98793 1.83977 1.82777 1.82684 1.83454 1.95970 1.94345 1.95437 2.87990 2.83589 2.85448 1.82786 1.82711 1.84097 1.88608 1.87797 1.93412 1.89936 1.90499 1.95957 2.00207 2.07859 1.96706 1.94544 1.90195 1.84101 1.89403 1.89173 1.83370 1.90381 1.93676 1.83741 1.93966 1.74440 1.84625 1.94853 1.94777 1.84460 1.76570 2.87181 3.04876 3.12740 2.97224 2.99931 3.12083 3.13100 3.16037 3.16711 3.14902 -0.86389 1.18438 -2.95037 2.83631 -1.11903 0.76122 3.08907 -1.34634 0.98151 1.28140 -0.68864 -2.33359 -0.31796 1.61735 -2.65020 0.00677 1.92661 2.00911 -2.35423 3.11438 1.07081 -1.18770 3.05192 -1.84537 0.08982 2.44652 -1.90148 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000005 0.001392 0.000327 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.209663e-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 1.4357 1.4139 1.4233 1.4453 1.7112 1.4479 0.9657 0.9863 1.052 0.9736 0.9672 0.9667 0.9708 1.037 1.0284 1.0342 1.524 1.5007 1.5105 0.9673 0.9669 0.9742 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 108.064 107.5995 110.8162 108.8248 109.1496 112.2757 114.7034 119.0962 112.7026 111.4677 108.9749 105.4828 108.5206 108.3868 105.0617 109.0787 110.9674 105.2761 111.1334 99.9495 105.7813 111.643 111.5936 105.6882 101.1713 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 8 3 1 1 22 8 3 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 164.5392 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 174.6821 179.1853 170.2922 171.8496 178.8087 179.3922 181.0771 181.4585 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 -49.4838 67.8729 -169.0309 162.5051 -64.1153 43.6115 176.9911 -77.1435 56.236 73.4038 -39.4674 -133.7014 -18.2122 92.6693 -151.8415 0.3825 110.381 115.1097 -134.8918 178.4489 61.3615 -68.046 174.8666 -105.7298 5.1486 140.1789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0190897593 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:.1481,-.4549,-.7017;-.8215,.2954,-1.4345;.7718,.3954,.2016;-.5195,-1.4779,-.0216;1.1484,-.974,-1.6295;-2.1709,.8674,-.5975;2.4563,-1.2606,-1.2725;3.2214,.3733,1.2466;-3.2099,3.5942,1.5691;-3.7462,-1.2564,1.5505;3.4707,-1.4652,-1.0091;4.0384,-1.1407,-1.7246;-2.9382,1.1263,-.0343;-2.7337,2.0507,.3937;3.7074,-.9277,-.1506;-3.0115,.4125,.7169;-2.4594,3.3592,1.0096;-2.4522,4.0305,.3159;4.0006,-.1685,1.0699;4.0417,-.7865,1.8102;-3.0672,-.6109,1.7816;-2.2356,-1.0961,1.7106;.8083,-1.6619,-2.2139; 0.000000 1.428315 0.000000 1.388503 2.285944 0.000000 1.398108 2.287402 2.286150 0.000000 1.459755 2.351512 2.317320 2.370882 0.000000 2.671470 1.687795 3.085531 2.925587 3.933562 0.000000 2.510575 3.631998 2.784432 3.235332 1.385763 5.137586 0.000000 3.731894 4.851765 2.663290 4.362283 3.792710 5.720252 3.098553 0.000000 5.729515 5.060454 5.287352 5.957731 7.077669 3.634406 7.984345 7.199999 0.000000 4.569487 4.457877 4.996037 3.596133 5.843716 3.406797 6.814727 7.162117 4.880230 0.000000 3.486440 4.658736 3.494581 4.110616 2.453472 6.118659 1.067827 2.920746 8.767878 7.660238 0.000000 4.080604 5.075914 4.091556 4.877333 2.896387 6.622513 1.649785 3.433394 9.263136 8.446294 0.969304 0.000000 3.531342 2.670466 3.788612 3.554133 4.863686 0.986390 6.027504 6.336240 2.955525 2.973530 6.981405 7.527868 0.000000 3.972708 3.174898 3.881428 4.186418 5.320928 1.642962 6.377876 6.245380 1.997686 3.646981 7.268055 7.780343 1.038958 0.000000 3.632625 4.863667 3.239208 4.264493 2.955995 6.162463 1.713098 1.970034 8.441208 7.652315 1.040201 1.622527 6.956712 7.117240 0.000000 3.570320 3.072156 3.818207 3.213830 4.973098 1.625119 6.054193 6.255453 3.299831 2.005037 6.965874 7.620604 1.038788 1.692706 6.905906 0.000000 4.926892 4.247717 4.458385 5.312598 6.225482 2.979061 7.121406 6.422071 0.965171 4.822084 7.906717 8.363370 2.510913 1.472001 7.599509 3.012216 0.000000 5.283548 4.435596 4.860177 5.847386 6.464805 3.304358 7.390055 6.814061 1.528008 5.581267 8.187810 8.545964 2.965361 2.001262 7.921017 3.682882 0.965343 0.000000 4.249960 5.453411 3.390727 4.830815 4.008796 6.476106 3.010668 0.965382 8.148542 7.837559 2.506869 2.959042 7.144367 7.122728 1.466915 7.044925 7.360684 7.735583 0.000000 4.645420 5.945564 3.831063 4.963674 4.498675 6.865032 3.498745 1.528334 8.475585 7.806419 2.955529 3.552540 7.468598 7.480867 1.994082 7.237440 7.751942 8.222434 0.965246 0.000000 4.065568 4.025922 4.271637 3.239407 5.434901 2.940889 6.344963 6.387602 4.212933 0.964929 7.159760 7.941260 2.516339 3.020231 7.051862 1.477891 4.089912 4.906074 7.117297 7.111162 0.000000 3.451375 3.718591 3.680467 2.468021 4.756278 3.030993 5.562336 5.670343 4.792543 1.527553 6.332041 7.152996 2.911604 3.447452 6.229853 1.966089 4.515667 5.317379 6.337221 6.285699 0.965436 0.000000 2.044400 2.663535 3.173098 2.569664 0.964587 4.229096 1.939926 4.684066 7.621211 5.922713 2.928965 3.308264 5.153671 5.755711 3.633349 5.242392 6.802890 7.030939 4.817075 5.235923 5.664597 4.998697 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:.4742,-.6088,-.3924;-.5573,-.6714,-1.3783;.5887,.705,.0422;.1084,-1.4399,.6707;1.7375,-1.0171,-.9991;-2.1445,-.3943,-.8754;2.9794,-.5911,-.5558;2.6664,2.0797,.9836;-4.443,2.3203,-.1295;-3.2046,-1.8963,1.9928;3.9386,-.2516,-.2319;4.4675,-.0499,-1.0187;-3.0384,-.2561,-.482;-3.2535,.76,-.5057;3.8167,.6332,.3013;-2.9807,-.5686,.5071;-3.5737,2.1966,-.5301;-3.6868,2.4712,-1.4486;3.6054,1.8698,1.0616;3.7359,1.6772,1.9984;-2.8507,-1.002,1.914;-1.9019,-1.1016,2.0619;1.7708,-1.9556,-1.2198; 1.1863425 0.3860958 0.3610398 -24.65348 -24.64463 -24.64336 -19.18689 -19.18525 -19.15986 -19.15965 -19.15861 -19.13466 -6.85731 -1.20725 -1.16314 -1.15884 -1.09065 -1.09033 -1.05012 -1.04752 -1.04286 -1.02011 -0.59763 -0.58584 -0.58480 -0.58261 -0.57498 -0.55913 -0.55830 -0.55784 -0.53558 -0.50966 -0.50350 -0.45848 -0.45114 -0.43187 -0.42729 -0.42193 -0.41978 -0.40855 -0.40064 -0.39647 -0.38966 -0.37392 -0.36785 -0.36132 -0.35634 -0.35117 -0.33558 -0.00917 0.00840 0.02055 0.02498 0.05367 0.06327 0.07200 0.09132 0.10656 0.11506 0.11917 0.12219 0.12725 0.13857 0.14330 0.14594 0.15496 0.15557 0.16223 0.16615 0.17343 0.17750 0.18604 0.19154 0.19696 0.20143 0.20446 0.21538 0.21782 0.22857 0.23874 0.24701 0.25259 0.26731 0.26851 0.27603 0.28074 0.28541 0.29188 0.29446 0.29780 0.30367 0.32220 0.33104 0.33749 0.34366 0.35328 0.36143 0.37373 0.37799 0.40011 0.42566 0.43391 0.44631 0.47312 0.47989 0.48355 0.48844 0.49642 0.50013 0.50593 0.52360 0.53131 0.53436 0.54898 0.55089 0.58380 0.59177 0.60463 0.61061 0.63039 0.65608 0.67494 0.75685 0.88731 0.89280 0.91389 0.92200 0.92339 0.93759 0.95644 0.96711 0.97746 0.98664 1.00580 1.00818 1.01583 1.02724 1.04111 1.06458 1.06764 1.08445 1.10189 1.16350 1.17806 1.18149 1.20121 1.23126 1.25193 1.25813 1.27539 1.30110 1.30242 1.31135 1.32379 1.34762 1.35825 1.36799 1.39342 1.39910 1.41181 1.41909 1.42544 1.44383 1.44908 1.45101 1.46103 1.47742 1.48906 1.50614 1.52075 1.56485 1.58601 1.59127 1.61439 1.63248 1.63611 1.65612 1.67450 1.67805 1.73841 1.76807 1.80162 1.83889 1.85977 1.87156 1.89964 1.95160 1.95902 1.96553 1.97970 1.99469 2.00618 2.02307 2.03183 2.05876 2.06490 2.12282 2.13342 2.22458 2.25204 2.28846 2.31392 2.34002 2.34964 2.38847 2.44855 2.54589 2.55734 2.58747 2.59162 2.60866 2.61989 2.64611 2.66234 2.75224 2.76070 2.77462 2.80084 2.81906 3.08926 3.10196 3.12733 3.13572 3.16012 3.16283 3.17490 3.19467 3.25066 3.26577 3.26856 3.27642 3.28280 3.28817 3.29409 3.30144 3.46633 3.49638 3.50448 3.64197 3.68284 3.71082 3.77103 3.78933 3.79906 3.81376 3.81766 3.82578 3.83233 3.84477 3.85601 3.86716 3.87648 3.87852 3.88508 3.90030 3.91799 3.97260 3.97916 4.09919 4.23838 4.25727 4.38459 4.64711 4.65815 4.94220 4.94521 4.96122 5.00647 5.07328 5.11223 5.26780 5.33516 5.35787 5.38349 5.52404 5.57766 5.57919 5.58250 5.68345 5.72057 5.79865 5.86300 6.28632 6.30117 6.36798 6.39914 6.44109 6.45628 6.53601 6.57273 6.63171 14.56045 49.83210 49.83830 49.86494 49.88412 49.89361 49.92741 66.82808 66.83399 66.83883 1-A. -1.3180 1.6845 0.9119 2.3251 24.9224 -43.0054 -47.0090 -7.6562 1.4325 -3.5391 46.6197 -21.3080 -25.3117 -7.6562 1.4325 -3.5391 -42.6255 -4.5898 16.5898 -51.5884 65.2976 -23.8460 16.3275 8.3588 -1.4006 58.1160 -1093.2787 -509.4724 -354.0897 -292.4528 -17.1155 -84.1122 -32.1834 70.2484 -18.6555 -277.0069 -293.7351 -88.6169 -71.9135 7.0492 26.6461 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:.0487,-.549,-.8937;-1.0716,-.0195,-1.6189;.5652,.4797,-.0726;-.4337,-1.6002,-.0642;1.0821,-.9963,-1.7998;-2.2216,.8047,-.6565;2.4224,-1.2023,-1.2924;2.0804,.3271,1.0366;-2.4839,3.6331,1.7134;-3.1297,-1.3807,1.8306;3.3675,-1.3055,-.8422;4.0371,-.9018,-1.4177;-2.8122,1.0969,.0775;-2.4591,1.9916,.4414;3.3163,-.7587,.0374;-2.7119,.3716,.808;-1.9164,3.2995,1.0047;-1.9137,3.9945,.3319;3.0033,.0893,1.2353;2.9706,-.4367,2.0459;-2.3954,-.7556,1.7623;-1.6946,-1.2247,1.2745;.7973,-1.7331,-2.3553; 0.000000 1.435686 0.000000 1.413940 2.306366 0.000000 1.423289 2.307084 2.307316 0.000000 1.445327 2.371705 2.330010 2.382074 0.000000 2.653852 1.711217 2.865807 3.054679 3.932573 0.000000 2.494090 3.703169 2.786853 3.134321 1.447866 5.098980 0.000000 2.936197 4.135982 1.883940 3.353592 3.285222 4.647750 2.807191 0.000000 5.540763 5.141984 4.736033 5.894926 6.818289 3.699267 7.515807 5.676241 0.000000 4.267962 4.241234 4.553581 3.302571 5.573704 3.433100 6.372657 5.540006 5.056558 0.000000 3.404398 4.686437 3.410645 3.891189 2.497171 5.977140 1.051963 2.802136 8.072137 7.025911 0.000000 4.038140 5.188179 3.971413 4.723065 2.981103 6.531701 1.647179 3.370820 8.537661 7.883106 0.970798 0.000000 3.440421 2.674693 3.436562 3.598814 4.803202 0.986347 5.879107 5.044724 3.035804 3.051622 6.693741 7.289915 0.000000 3.811281 3.196054 3.419959 4.154388 5.146862 1.634171 6.085739 4.871468 2.076737 3.708379 6.816742 7.350392 1.028440 0.000000 3.404211 4.747999 3.019022 3.844609 2.902356 5.796085 1.662674 1.924774 7.465818 6.719625 1.037025 1.630167 6.403376 6.409559 0.000000 3.371061 2.955290 3.395039 3.136748 4.802700 1.603948 5.766300 4.797912 3.392433 2.071461 6.518860 7.219711 1.034217 1.680067 6.181493 0.000000 4.719785 4.314282 3.907703 5.229565 5.942213 3.012776 6.660976 4.981004 0.967216 4.904988 7.248258 7.678749 2.552225 1.523953 6.692231 3.040412 0.000000 5.098659 4.541715 4.320006 5.800697 6.198950 3.353583 6.960428 5.468008 1.537557 5.711168 7.573662 7.902360 3.044380 2.078688 7.073394 3.740169 0.967261 0.000000 3.697302 4.976242 2.794162 4.044260 3.752524 5.602711 2.897479 0.973563 6.549460 6.334713 2.528718 3.014922 6.014584 5.838340 1.500686 5.738079 5.878925 6.343776 0.000000 4.146265 5.472104 3.333712 4.170762 4.320738 5.983550 3.468602 1.547469 6.813554 6.176609 3.041981 3.653832 6.298134 6.160520 2.063294 5.871642 6.239067 6.813933 0.966865 0.000000 3.615319 3.705028 3.695643 2.810306 4.983877 2.883644 5.722071 4.661699 4.389874 0.966722 6.348011 7.177091 2.538490 3.048963 5.966484 1.510499 4.153058 4.984158 5.489753 5.382905 0.000000 2.863025 3.195759 3.134713 1.877017 4.148908 2.850457 4.851768 4.088445 4.941029 1.546910 5.487494 6.340732 2.841038 3.409296 5.182398 1.949581 4.537734 5.308193 4.878389 4.793755 0.974198 0.000000 2.024612 2.640361 3.187712 2.604276 0.965744 4.294261 2.013068 4.170819 7.491096 5.750448 3.013055 3.473661 5.191926 5.683267 3.608379 5.172173 6.631861 6.883076 4.591361 5.076890 5.301313 4.432171 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:.5213,-.7761,-.4131;-.5324,-1.2565,-1.2617;.378,.6249,-.2866;.3484,-1.3728,.8675;1.8157,-1.0707,-.9846;-2.0975,-.7094,-.838;2.978,-.3552,-.5013;1.5435,1.7544,.6701;-4.0051,2.4184,-.3259;-2.5374,-1.5342,2.4654;3.7603,.2255,-.1047;4.3109,.5535,-.8339;-2.8989,-.4086,-.3479;-3.0331,.5946,-.5303;3.3003,1.0356,.3509;-2.6688,-.5426,.6514;-3.2126,2.0886,-.7716;-3.3515,2.2761,-1.7103;2.4158,2.1026,.9264;2.4288,2.0935,1.8931;-2.1299,-.765,2.0449;-1.2112,-1.0257,1.8526;1.9867,-2.0188,-1.0511; 1.1081926 0.4855522 0.4413286 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= 307 307 307 307 307 MxSgAt= 23 MxSgA2= 23. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.93D-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= 307 307 307 307 307 MxSgAt= 23 MxSgA2= 23. 1 -5.18551008e-01 6.62726361e-01 3.58762034e-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 0.004837930 -0.002958562 -0.005790491 -0.007005613 0.003911565 -0.004396601 0.006112468 0.005664943 0.006487246 -0.005373627 -0.006281078 0.004879390 0.000608245 -0.000437148 -0.001226285 0.000063048 0.000114064 -0.000222392 -0.000963621 0.000713398 0.000309245 -0.002576644 0.002552682 0.000057113 -0.001665423 0.000566993 0.002615857 -0.002840242 -0.001526698 0.000214442 0.002089270 -0.000460444 0.000172871 0.000807261 -0.000226614 -0.000742716 0.000163743 -0.000533975 0.000253284 -0.000598042 -0.002451511 -0.001337487 -0.000437348 -0.001242378 -0.001605123 0.000337677 0.002187187 -0.001455010 0.001159238 0.000790255 0.000522656 0.000874502 0.001975993 -0.001875071 0.000948724 0.000614969 0.000479499 0.001178782 -0.001517701 0.002363414 -0.000475053 0.000503885 0.001001654 0.003998493 -0.001760066 -0.000577587 -0.001243769 -0.000199759 -0.000127909 0.007005613 0.002581191 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -784.017211179242 -784.017211438755 -0.000000259512 -784.017211438249 0.000000000506 -784.017211442344 -0.000000004095 -784.017211442362 -0.000000000018 -784.017211442 5 7.814120442213e+02 -3.197303480008e+03 9.563242749419e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT11962.400S Wed Jun 28 19:18:22 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 1.051000 -0.489129 -0.469222 -0.443649 -0.851780 0.389585 0.615672 0.345351 0.346588 0.335592 -0.641319 0.362581 -0.665468 0.559408 0.538119 0.531163 -0.639049 0.345206 -0.616986 0.338834 -0.617570 0.344873 0.330201 1.00000 -24.65831 -24.65564 -24.65302 -19.19651 -19.19300 -19.15657 -19.15290 -19.15147 -19.13862 -6.86869 -1.21064 -1.16818 -1.16506 -1.09784 -1.09619 -1.04339 -1.03995 -1.03690 -1.02451 -0.59983 -0.59557 -0.58901 -0.58194 -0.58143 -0.55926 -0.55545 -0.55453 -0.53853 -0.51292 -0.50683 -0.45838 -0.45104 -0.43809 -0.42647 -0.42551 -0.41980 -0.41145 -0.40374 -0.40062 -0.39704 -0.38220 -0.37514 -0.35773 -0.35226 -0.34773 -0.33992 -0.00898 0.01128 0.02146 0.02575 0.05555 0.06481 0.07767 0.09684 0.10584 0.11335 0.12054 0.13037 0.13327 0.13710 0.14585 0.15081 0.15651 0.16161 0.16446 0.17099 0.17434 0.18143 0.18914 0.19454 0.19964 0.20248 0.21165 0.21462 0.22663 0.23178 0.23863 0.24688 0.25438 0.26421 0.26766 0.27341 0.27680 0.28156 0.28867 0.30412 0.30584 0.31704 0.32251 0.33050 0.33795 0.34051 0.34973 0.37510 0.38159 0.39725 0.40330 0.44136 0.45884 0.46288 0.46871 0.48553 0.49131 0.49391 0.49896 0.50735 0.51576 0.52535 0.52840 0.53333 0.54190 0.56382 0.56998 0.58929 0.61432 0.61800 0.64198 0.66208 0.67448 0.74408 0.90129 0.91235 0.91583 0.92624 0.93311 0.95253 0.96121 0.97488 0.97995 0.98875 1.01427 1.02770 1.03394 1.03796 1.04669 1.06577 1.07277 1.08015 1.09840 1.17771 1.18295 1.19186 1.21017 1.23153 1.25366 1.25740 1.26836 1.29184 1.29264 1.31953 1.32909 1.34798 1.35775 1.36797 1.38294 1.38773 1.39342 1.41542 1.41903 1.44107 1.44531 1.46202 1.46859 1.47428 1.49813 1.50840 1.53635 1.54535 1.57036 1.58047 1.59755 1.62390 1.63480 1.64554 1.69377 1.72897 1.74352 1.76220 1.79335 1.83586 1.84936 1.85945 1.89321 1.93623 1.96293 1.97319 1.99881 2.00337 2.02329 2.04755 2.05347 2.10277 2.15775 2.18008 2.18848 2.21161 2.25124 2.26367 2.29630 2.36198 2.38659 2.40036 2.43709 2.55834 2.56254 2.56635 2.61221 2.62491 2.64738 2.67658 2.70661 2.72477 2.74652 2.76787 2.80137 2.81755 3.09521 3.09731 3.11486 3.11951 3.14054 3.14952 3.17950 3.18873 3.21755 3.25139 3.25821 3.27594 3.28366 3.28651 3.31381 3.32091 3.47830 3.48267 3.51123 3.65934 3.68516 3.70552 3.76696 3.78848 3.79774 3.81071 3.81901 3.82350 3.82678 3.83569 3.85094 3.85992 3.86239 3.87482 3.89382 3.89991 3.90966 3.94340 3.95747 4.08402 4.20724 4.21977 4.35852 4.63990 4.65052 4.95357 4.95718 4.95916 5.00909 5.08431 5.10750 5.26207 5.34001 5.34734 5.37262 5.51751 5.58273 5.59888 5.60429 5.65679 5.67412 5.74539 5.77039 6.28513 6.31453 6.37522 6.40535 6.46236 6.50181 6.58197 6.58915 6.63385 14.52699 49.82824 49.83336 49.86722 49.88160 49.89375 49.92527 66.81902 66.82821 66.84713 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 1.016094 -0.467942 -0.456756 -0.461685 -0.782149 0.383193 0.571807 0.347797 0.348619 0.342562 -0.598023 0.371699 -0.601854 0.545100 0.530186 0.510480 -0.652880 0.344716 -0.650822 0.340152 -0.658337 0.348021 0.330023 1.00000 -3.84533081e-01 8.72903904e-01 1.61467511e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9774 2.2187 0.4104 2.4589 11.4785 -46.3582 -47.4525 -7.8463 -0.9873 -5.4322 38.9226 -18.9142 -20.0084 -7.8463 -0.9873 -5.4322 -11.7971 -6.5822 14.3925 -36.1004 72.5910 -38.7376 -8.3317 10.4081 1.8064 46.0725 -864.9370 -588.2959 -355.5668 -184.6929 -81.7054 -124.2014 -20.9423 40.1146 -43.3804 -203.7405 -236.6523 -97.5275 -88.4621 10.1479 30.3208 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.0172114 9.225E-9 9.065E-6 15.0741346,-0.5864434,-14.4876912,-16.9576479,-12.168509,4.973298 C01 [X(B1F3H13O6)] 0.0569325 0.7185887 0.6452036 -0.000004035 0.000002917 -0.000015493 0.000007518 0.000003964 0.000010804 0.000003816 0.000006152 0.000002179 0.000008308 -0.000005093 -0.000006696 -0.000005730 0.000014497 0.000000613 -0.000001976 -0.000011646 -0.000009476 0.000015837 0.000008800 0.000004550 -0.000003928 0.000006881 -0.000000495 -0.000014281 -0.000012159 0.000005409 0.000005910 -0.000015628 -0.000006270 0.000005406 0.000009028 -0.000009652 0.000006053 0.000018312 0.000002392 0.000013356 -0.000001235 0.000009837 -0.000016841 -0.000016265 -0.000001910 -0.000003866 0.000018223 0.000015926 -0.000004861 -0.000012892 -0.000008390 -0.000009764 -0.000006775 0.000006745 -0.000013548 -0.000006250 0.000008421 0.000000269 0.000006392 0.000004393 0.000003173 0.000003025 -0.000000386 -0.000007116 -0.000013952 0.000000215 0.000003477 -0.000004556 -0.000008838 0.000012823 0.000008259 -0.000003878 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:.0487,-.549,-.8937;-1.0716,-.0195,-1.6189;.5652,.4797,-.0726;-.4337,-1.6002,-.0642;1.0821,-.9963,-1.7998;-2.2216,.8047,-.6565;2.4224,-1.2023,-1.2924;2.0804,.3271,1.0366;-2.4839,3.6331,1.7134;-3.1297,-1.3807,1.8306;3.3675,-1.3055,-.8422;4.0371,-.9018,-1.4177;-2.8122,1.0969,.0775;-2.4591,1.9916,.4414;3.3163,-.7587,.0374;-2.7119,.3716,.808;-1.9164,3.2995,1.0047;-1.9137,3.9945,.3319;3.0033,.0893,1.2353;2.9706,-.4367,2.0459;-2.3954,-.7556,1.7623;-1.6946,-1.2247,1.2745;.7973,-1.7331,-2.3553; Gaussian 16 GINC-GANDULLAS LAMSABHI Optimization basicity/ CONF27 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:.0487,-.549,-.8937;-1.0716,-.0195,-1.6189;.5652,.4797,-.0726;-.4337,-1.6002,-.0642;1.0821,-.9963,-1.7998;-2.2216,.8047,-.6565;2.4224,-1.2023,-1.2924;2.0804,.3271,1.0366;-2.4839,3.6331,1.7134;-3.1297,-1.3807,1.8306;3.3675,-1.3055,-.8422;4.0371,-.9018,-1.4177;-2.8122,1.0969,.0775;-2.4591,1.9916,.4414;3.3163,-.7587,.0374;-2.7119,.3716,.808;-1.9164,3.2995,1.0047;-1.9137,3.9945,.3319;3.0033,.0893,1.2353;2.9706,-.4367,2.0459;-2.3954,-.7556,1.7623;-1.6946,-1.2247,1.2745;.7973,-1.7331,-2.3553; Optimization basicity/ CONF27 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/CONF27/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 1.4357 1.4139 1.4233 1.4453 1.7112 1.4479 0.9657 0.9863 1.052 0.9736 0.9672 0.9667 0.9708 1.037 1.0284 1.0342 1.524 1.5007 1.5105 0.9673 0.9669 0.9742 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 22 108.064 107.5995 110.8162 108.8248 109.1496 112.2757 114.7034 119.0962 112.7026 111.4677 108.9749 105.4828 108.5206 108.3868 105.0617 109.0787 110.9674 105.2761 111.1334 99.9495 105.7813 111.643 111.5936 105.6882 101.1713 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 22 8 3 1 1 22 8 3 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 164.5392 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.6821 179.1853 170.2922 171.8496 178.8087 179.3922 181.0771 181.4585 180.4343 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 -49.4838 67.8729 -169.0309 162.5051 -64.1153 43.6115 176.9911 -77.1435 56.236 73.4038 -39.4674 -133.7014 -18.2122 92.6693 -151.8415 0.3825 110.381 115.1097 -134.8918 178.4489 61.3615 -68.046 174.8666 -105.7298 5.1486 140.1789 -108.9427 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00059 0.00115 0.00140 0.00216 0.00319 0.00479 0.00670 0.01001 0.01159 0.01219 0.01305 0.01480 0.01801 0.02023 0.02213 0.02301 0.02380 0.02556 0.02700 0.02888 0.03128 0.03546 0.03641 0.03788 0.03924 0.04135 0.04510 0.04834 0.04942 0.05575 0.05805 0.07244 0.07583 0.07745 0.07822 0.08366 0.08712 0.08840 0.08955 0.09791 0.10478 0.13776 0.16818 0.19548 0.24525 0.25695 0.29457 0.31064 0.34045 0.34446 0.35771 0.38705 0.44111 0.48331 0.48505 0.50880 0.52004 0.52136 0.52164 0.52224 0.52252 0.74917 0.78746 Angle between quadratic step and forces= 69.79 degrees. 1 2 0.00113840 0.00000060 0.00000020 0.00000001 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 2.71305 2.67196 2.68963 2.73127 3.23373 2.73607 1.82499 1.86393 1.98792 1.83977 1.82777 1.82684 1.83454 1.95969 1.94347 1.95439 2.87985 2.83589 2.85443 1.82786 1.82711 1.84097 1.88607 1.87796 1.93411 1.89935 1.90502 1.95958 2.00195 2.07862 1.96703 1.94548 1.90197 1.84102 1.89404 1.89171 1.83367 1.90378 1.93675 1.83741 1.93964 1.74445 1.84623 1.94854 1.94768 1.84461 1.76577 2.87175 3.04878 3.12737 2.97216 2.99934 3.12080 3.13098 3.16039 3.16705 3.14917 -0.86366 1.18461 -2.95015 2.83625 -1.11902 0.76116 3.08908 -1.34641 0.98150 1.28114 -0.68884 -2.33353 -0.31786 1.61738 -2.65013 0.00668 1.92651 2.00904 -2.35431 3.11452 1.07096 -1.18763 3.05200 -1.84533 0.08986 2.44658 -1.90141 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00002 -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 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 0.00001 -0.00008 -0.00084 0.00076 -0.00000 0.00005 -0.00026 0.00001 -0.00000 -0.00001 0.00000 0.00023 -0.00010 -0.00006 0.00029 -0.00074 0.00019 -0.00000 0.00000 0.00000 -0.00005 -0.00002 0.00005 0.00000 -0.00002 0.00003 0.00050 -0.00010 0.00005 -0.00004 -0.00004 -0.00001 0.00002 0.00010 0.00004 0.00015 0.00001 -0.00002 0.00001 0.00007 0.00007 -0.00029 0.00031 -0.00002 -0.00022 0.00042 -0.00012 -0.00001 0.00024 -0.00022 0.00003 0.00005 -0.00007 -0.00004 -0.00009 -0.00093 -0.00096 -0.00090 -0.00027 -0.00039 -0.00023 -0.00035 -0.00023 -0.00035 0.00113 0.00080 0.00024 0.00021 0.00031 0.00029 0.00007 0.00014 0.00009 0.00016 -0.00006 -0.00004 0.00012 0.00013 -0.00027 -0.00033 -0.00041 -0.00046 0.00001 0.00004 0.00001 -0.00008 -0.00084 0.00076 -0.00000 0.00005 -0.00026 0.00001 -0.00000 -0.00001 0.00000 0.00023 -0.00010 -0.00006 0.00029 -0.00074 0.00019 -0.00000 0.00000 0.00000 -0.00005 -0.00002 0.00005 0.00000 -0.00002 0.00003 0.00050 -0.00010 0.00005 -0.00004 -0.00004 -0.00001 0.00002 0.00010 0.00004 0.00015 0.00001 -0.00002 0.00001 0.00007 0.00007 -0.00029 0.00031 -0.00002 -0.00022 0.00042 -0.00012 -0.00001 0.00024 -0.00022 0.00003 0.00005 -0.00007 -0.00004 -0.00009 -0.00093 -0.00096 -0.00090 -0.00027 -0.00039 -0.00023 -0.00035 -0.00023 -0.00035 0.00113 0.00080 0.00024 0.00021 0.00031 0.00029 0.00007 0.00014 0.00009 0.00016 -0.00006 -0.00004 0.00012 0.00013 -0.00027 -0.00033 -0.00041 -0.00046 2.71307 2.67200 2.68964 2.73119 3.23289 2.73683 1.82499 1.86397 1.98766 1.83978 1.82777 1.82683 1.83454 1.95993 1.94337 1.95432 2.88015 2.83515 2.85462 1.82786 1.82711 1.84097 1.88603 1.87795 1.93416 1.89935 1.90499 1.95961 2.00245 2.07852 1.96708 1.94544 1.90193 1.84101 1.89407 1.89180 1.83371 1.90393 1.93676 1.83739 1.93966 1.74452 1.84630 1.94825 1.94799 1.84459 1.76555 2.87217 3.04866 3.12736 2.97240 2.99912 3.12083 3.13103 3.16033 3.16701 3.14908 -0.86459 1.18364 -2.95105 2.83598 -1.11941 0.76094 3.08873 -1.34664 0.98115 1.28227 -0.68804 -2.33329 -0.31765 1.61770 -2.64985 0.00675 1.92665 2.00913 -2.35415 3.11446 1.07092 -1.18751 3.05213 -1.84561 0.08953 2.44618 -1.90187 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000005 0.004398 0.001138 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.168887e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 675.5590446920 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) -0.0207787924 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.435686 0.000000 1.413940 2.306366 0.000000 1.423289 2.307084 2.307316 0.000000 1.445327 2.371705 2.330010 2.382074 0.000000 2.653852 1.711217 2.865807 3.054679 3.932573 0.000000 2.494090 3.703169 2.786853 3.134321 1.447866 5.098980 0.000000 2.936197 4.135982 1.883940 3.353592 3.285222 4.647750 2.807191 0.000000 5.540763 5.141984 4.736033 5.894926 6.818289 3.699267 7.515807 5.676241 0.000000 4.267962 4.241234 4.553581 3.302571 5.573704 3.433100 6.372657 5.540006 5.056558 0.000000 3.404398 4.686437 3.410645 3.891189 2.497171 5.977140 1.051963 2.802136 8.072137 7.025911 0.000000 4.038140 5.188179 3.971413 4.723065 2.981103 6.531701 1.647179 3.370820 8.537661 7.883106 0.970798 0.000000 3.440421 2.674693 3.436562 3.598814 4.803202 0.986347 5.879107 5.044724 3.035804 3.051622 6.693741 7.289915 0.000000 3.811281 3.196054 3.419959 4.154388 5.146862 1.634171 6.085739 4.871468 2.076737 3.708379 6.816742 7.350392 1.028440 0.000000 3.404211 4.747999 3.019022 3.844609 2.902356 5.796085 1.662674 1.924774 7.465818 6.719625 1.037025 1.630167 6.403376 6.409559 0.000000 3.371061 2.955290 3.395039 3.136748 4.802700 1.603948 5.766300 4.797912 3.392433 2.071461 6.518860 7.219711 1.034217 1.680067 6.181493 0.000000 4.719785 4.314282 3.907703 5.229565 5.942213 3.012776 6.660976 4.981004 0.967216 4.904988 7.248258 7.678749 2.552225 1.523953 6.692231 3.040412 0.000000 5.098659 4.541715 4.320006 5.800697 6.198950 3.353583 6.960428 5.468008 1.537557 5.711168 7.573662 7.902360 3.044380 2.078688 7.073394 3.740169 0.967261 0.000000 3.697302 4.976242 2.794162 4.044260 3.752524 5.602711 2.897479 0.973563 6.549460 6.334713 2.528718 3.014922 6.014584 5.838340 1.500686 5.738079 5.878925 6.343776 0.000000 4.146265 5.472104 3.333712 4.170762 4.320738 5.983550 3.468602 1.547469 6.813554 6.176609 3.041981 3.653832 6.298134 6.160520 2.063294 5.871642 6.239067 6.813933 0.966865 0.000000 3.615319 3.705028 3.695643 2.810306 4.983877 2.883644 5.722071 4.661699 4.389874 0.966722 6.348011 7.177091 2.538490 3.048963 5.966484 1.510499 4.153058 4.984158 5.489753 5.382905 0.000000 2.863025 3.195759 3.134713 1.877017 4.148908 2.850457 4.851768 4.088445 4.941029 1.546910 5.487494 6.340732 2.841038 3.409296 5.182398 1.949581 4.537734 5.308193 4.878389 4.793755 0.974198 0.000000 2.024612 2.640361 3.187712 2.604276 0.965744 4.294261 2.013068 4.170819 7.491096 5.750448 3.013055 3.473661 5.191926 5.683267 3.608379 5.172173 6.631861 6.883076 4.591361 5.076890 5.301313 4.432171 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:.5213,-.7761,-.4131;-.5324,-1.2565,-1.2617;.378,.6249,-.2866;.3484,-1.3728,.8675;1.8157,-1.0707,-.9846;-2.0975,-.7094,-.838;2.978,-.3552,-.5013;1.5435,1.7544,.6701;-4.0051,2.4184,-.3259;-2.5374,-1.5342,2.4654;3.7603,.2255,-.1047;4.3109,.5535,-.8339;-2.8989,-.4086,-.3479;-3.0331,.5946,-.5303;3.3003,1.0356,.3509;-2.6688,-.5426,.6514;-3.2126,2.0886,-.7716;-3.3515,2.2761,-1.7103;2.4158,2.1026,.9264;2.4288,2.0935,1.8931;-2.1299,-.765,2.0449;-1.2112,-1.0257,1.8526;1.9867,-2.0188,-1.0511; 1.1081926 0.4855522 0.4413286 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.93D-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= 307 307 307 307 307 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.017211442392 -784.017211442 1 7.814120346651e+02 -3.197303496338e+03 9.563243008276e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7163 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1007182259. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.61D-14 1.39D-09 XBig12= 2.78D+01 1.04D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.61D-14 1.39D-09 XBig12= 1.59D+00 1.54D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.71D-02 2.35D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 4.84D-05 7.85D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 9.27D-08 2.63D-05. 45 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 1.19D-10 1.20D-06. 6 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 1.05D-13 2.90D-08. 1 vectors produced by pass 7 Test12= 1.61D-14 1.39D-09 XBig12= 1.08D-16 1.49D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 397 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 79.558 -1.095 78.772 -0.876 1.278 77.002 75.225 -1.018 74.831 -1.113 1.017 74.141 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3174.500S Wed Jun 28 19:26:09 2023 -24.65831 -24.65564 -24.65302 -19.19651 -19.19300 -19.15657 -19.15290 -19.15147 -19.13862 -6.86869 -1.21064 -1.16818 -1.16506 -1.09784 -1.09619 -1.04339 -1.03995 -1.03690 -1.02451 -0.59983 -0.59557 -0.58901 -0.58194 -0.58143 -0.55926 -0.55545 -0.55453 -0.53853 -0.51292 -0.50683 -0.45838 -0.45104 -0.43809 -0.42647 -0.42551 -0.41980 -0.41145 -0.40374 -0.40062 -0.39704 -0.38220 -0.37514 -0.35773 -0.35226 -0.34773 -0.33992 -0.00898 0.01128 0.02146 0.02575 0.05555 0.06481 0.07767 0.09684 0.10584 0.11335 0.12054 0.13037 0.13327 0.13710 0.14585 0.15081 0.15651 0.16161 0.16446 0.17099 0.17434 0.18143 0.18914 0.19454 0.19964 0.20248 0.21165 0.21462 0.22663 0.23178 0.23863 0.24688 0.25438 0.26421 0.26766 0.27341 0.27680 0.28156 0.28867 0.30412 0.30584 0.31704 0.32251 0.33050 0.33795 0.34051 0.34973 0.37510 0.38159 0.39725 0.40330 0.44136 0.45884 0.46288 0.46871 0.48553 0.49131 0.49391 0.49896 0.50735 0.51576 0.52535 0.52840 0.53333 0.54190 0.56382 0.56998 0.58929 0.61432 0.61800 0.64198 0.66208 0.67448 0.74408 0.90129 0.91235 0.91583 0.92624 0.93311 0.95253 0.96121 0.97488 0.97995 0.98875 1.01427 1.02770 1.03394 1.03796 1.04669 1.06577 1.07277 1.08015 1.09840 1.17771 1.18295 1.19186 1.21017 1.23153 1.25366 1.25740 1.26836 1.29184 1.29264 1.31953 1.32909 1.34798 1.35775 1.36797 1.38294 1.38773 1.39342 1.41542 1.41903 1.44107 1.44531 1.46202 1.46859 1.47428 1.49813 1.50840 1.53635 1.54535 1.57036 1.58047 1.59755 1.62390 1.63480 1.64554 1.69377 1.72897 1.74352 1.76220 1.79335 1.83586 1.84936 1.85945 1.89321 1.93623 1.96293 1.97319 1.99881 2.00337 2.02329 2.04755 2.05347 2.10277 2.15775 2.18008 2.18848 2.21161 2.25124 2.26367 2.29630 2.36198 2.38659 2.40036 2.43709 2.55834 2.56254 2.56635 2.61221 2.62491 2.64738 2.67658 2.70661 2.72477 2.74652 2.76787 2.80137 2.81755 3.09521 3.09731 3.11486 3.11951 3.14054 3.14952 3.17950 3.18873 3.21755 3.25139 3.25821 3.27594 3.28366 3.28651 3.31381 3.32091 3.47830 3.48267 3.51123 3.65934 3.68516 3.70552 3.76696 3.78848 3.79774 3.81071 3.81901 3.82350 3.82678 3.83569 3.85094 3.85992 3.86239 3.87482 3.89382 3.89991 3.90966 3.94341 3.95747 4.08402 4.20724 4.21977 4.35852 4.63990 4.65052 4.95357 4.95718 4.95916 5.00908 5.08431 5.10750 5.26207 5.34001 5.34734 5.37262 5.51751 5.58273 5.59888 5.60429 5.65679 5.67412 5.74539 5.77039 6.28513 6.31454 6.37522 6.40535 6.46236 6.50181 6.58197 6.58915 6.63385 14.52699 49.82824 49.83336 49.86722 49.88160 49.89375 49.92527 66.81902 66.82821 66.84713 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 1.016093 -0.467942 -0.456756 -0.461685 -0.782150 0.383192 0.571807 0.347797 0.348619 0.342562 -0.598023 0.371699 -0.601854 0.545099 0.530186 0.510480 -0.652879 0.344716 -0.650822 0.340152 -0.658336 0.348021 0.330023 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 1.016093 -0.467942 -0.456756 -0.461685 -0.452127 0.875669 0.836918 0.040455 0.037127 0.032246 1.00000 -3.84533670e-01 8.72903392e-01 1.61467804e-01 7.95581093e+01 -1.09472069e+00 7.87721527e+01 -8.76364818e-01 1.27797358e+00 7.70018712e+01 -10.0851 -0.0012 -0.0010 -0.0007 18.1739 21.4269 24.8608 28.5594 44.8106 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 -784.0172114 4.435E-9 9.073E-6 0.1718123 0.1904681 -783.8267433 -783.8257991 -783.8936366 15.0741368,-0.5864463,-14.4876905,-16.9576506,-12.1685102,4.9733006 C01 [X(B1F3H13O6)] 0.0569318 0.7185884 0.6452037 2.4810243 -0.1168155 -0.147763 -0.0089614 2.24991 0.0083029 -0.1278148 0.0013789 2.2782165 -1.2649714 0.3533411 -0.1380124 0.358627 -0.7583045 0.0394737 -0.1570121 0.0613747 -0.8148317 -0.8239863 -0.1602776 -0.1982599 -0.1997058 -0.9267574 -0.2940853 -0.2487069 -0.2939498 -0.8711576 -0.8207671 -0.1458182 0.2786405 -0.1922561 -0.9380749 0.2887782 0.3063311 0.2755018 -0.9566569 -1.6194375 0.2629414 0.1344228 0.2624311 -0.8321828 -0.0786179 0.1484116 -0.1006073 -1.1401457 0.6819984 -0.1895397 -0.1919495 -0.1989055 0.4835769 0.1582668 -0.2775401 0.1939346 0.6771038 1.6917338 -0.0845227 0.4927674 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0.000005366 0.000009086 -0.000009719 0.000005993 0.000018282 0.000002434 0.000013506 -0.000001231 0.000009900 -0.000016910 -0.000016407 -0.000001977 -0.000003863 0.000018199 0.000015901 -0.000004890 -0.000012793 -0.000008484 -0.000009800 -0.000006709 0.000006781 -0.000013547 -0.000006264 0.000008447 0.000000259 0.000006459 0.000004322 0.000003175 0.000002970 -0.000000301 -0.000007077 -0.000014018 0.000000176 0.000003420 -0.000004526 -0.000008781 0.000012817 0.000008185 -0.000003935 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:.0487,-.549,-.8937;-1.0716,-.0195,-1.6189;.5652,.4797,-.0726;-.4337,-1.6002,-.0642;1.0821,-.9963,-1.7998;-2.2216,.8047,-.6565;2.4224,-1.2023,-1.2924;2.0804,.3271,1.0366;-2.4839,3.6331,1.7134;-3.1297,-1.3807,1.8306;3.3675,-1.3055,-.8422;4.0371,-.9018,-1.4177;-2.8122,1.0969,.0775;-2.4591,1.9916,.4414;3.3163,-.7587,.0374;-2.7119,.3716,.808;-1.9164,3.2995,1.0047;-1.9137,3.9945,.3319;3.0033,.0893,1.2353;2.9706,-.4367,2.0459;-2.3954,-.7556,1.7623;-1.6946,-1.2247,1.2745;.7973,-1.7331,-2.3553; 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:.0487,-.549,-.8937;-1.0716,-.0195,-1.6189;.5652,.4797,-.0726;-.4337,-1.6002,-.0642;1.0821,-.9963,-1.7998;-2.2216,.8047,-.6565;2.4224,-1.2023,-1.2924;2.0804,.3271,1.0366;-2.4839,3.6331,1.7134;-3.1297,-1.3807,1.8306;3.3675,-1.3055,-.8422;4.0371,-.9018,-1.4177;-2.8122,1.0969,.0775;-2.4591,1.9916,.4414;3.3163,-.7587,.0374;-2.7119,.3716,.808;-1.9164,3.2995,1.0047;-1.9137,3.9945,.3319;3.0033,.0893,1.2353;2.9706,-.4367,2.0459;-2.3954,-.7556,1.7623;-1.6946,-1.2247,1.2745;.7973,-1.7331,-2.3553; 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/ CONF27 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 46 675.5590446920 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) -0.0207787924 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.435686 0.000000 1.413940 2.306366 0.000000 1.423289 2.307084 2.307316 0.000000 1.445327 2.371705 2.330010 2.382074 0.000000 2.653852 1.711217 2.865807 3.054679 3.932573 0.000000 2.494090 3.703169 2.786853 3.134321 1.447866 5.098980 0.000000 2.936197 4.135982 1.883940 3.353592 3.285222 4.647750 2.807191 0.000000 5.540763 5.141984 4.736033 5.894926 6.818289 3.699267 7.515807 5.676241 0.000000 4.267962 4.241234 4.553581 3.302571 5.573704 3.433100 6.372657 5.540006 5.056558 0.000000 3.404398 4.686437 3.410645 3.891189 2.497171 5.977140 1.051963 2.802136 8.072137 7.025911 0.000000 4.038140 5.188179 3.971413 4.723065 2.981103 6.531701 1.647179 3.370820 8.537661 7.883106 0.970798 0.000000 3.440421 2.674693 3.436562 3.598814 4.803202 0.986347 5.879107 5.044724 3.035804 3.051622 6.693741 7.289915 0.000000 3.811281 3.196054 3.419959 4.154388 5.146862 1.634171 6.085739 4.871468 2.076737 3.708379 6.816742 7.350392 1.028440 0.000000 3.404211 4.747999 3.019022 3.844609 2.902356 5.796085 1.662674 1.924774 7.465818 6.719625 1.037025 1.630167 6.403376 6.409559 0.000000 3.371061 2.955290 3.395039 3.136748 4.802700 1.603948 5.766300 4.797912 3.392433 2.071461 6.518860 7.219711 1.034217 1.680067 6.181493 0.000000 4.719785 4.314282 3.907703 5.229565 5.942213 3.012776 6.660976 4.981004 0.967216 4.904988 7.248258 7.678749 2.552225 1.523953 6.692231 3.040412 0.000000 5.098659 4.541715 4.320006 5.800697 6.198950 3.353583 6.960428 5.468008 1.537557 5.711168 7.573662 7.902360 3.044380 2.078688 7.073394 3.740169 0.967261 0.000000 3.697302 4.976242 2.794162 4.044260 3.752524 5.602711 2.897479 0.973563 6.549460 6.334713 2.528718 3.014922 6.014584 5.838340 1.500686 5.738079 5.878925 6.343776 0.000000 4.146265 5.472104 3.333712 4.170762 4.320738 5.983550 3.468602 1.547469 6.813554 6.176609 3.041981 3.653832 6.298134 6.160520 2.063294 5.871642 6.239067 6.813933 0.966865 0.000000 3.615319 3.705028 3.695643 2.810306 4.983877 2.883644 5.722071 4.661699 4.389874 0.966722 6.348011 7.177091 2.538490 3.048963 5.966484 1.510499 4.153058 4.984158 5.489753 5.382905 0.000000 2.863025 3.195759 3.134713 1.877017 4.148908 2.850457 4.851768 4.088445 4.941029 1.546910 5.487494 6.340732 2.841038 3.409296 5.182398 1.949581 4.537734 5.308193 4.878389 4.793755 0.974198 0.000000 2.024612 2.640361 3.187712 2.604276 0.965744 4.294261 2.013068 4.170819 7.491096 5.750448 3.013055 3.473661 5.191926 5.683267 3.608379 5.172173 6.631861 6.883076 4.591361 5.076890 5.301313 4.432171 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:.5213,-.7761,-.4131;-.5324,-1.2565,-1.2617;.378,.6249,-.2866;.3484,-1.3728,.8675;1.8157,-1.0707,-.9846;-2.0975,-.7094,-.838;2.978,-.3552,-.5013;1.5435,1.7544,.6701;-4.0051,2.4184,-.3259;-2.5374,-1.5342,2.4654;3.7603,.2255,-.1047;4.3109,.5535,-.8339;-2.8989,-.4086,-.3479;-3.0331,.5946,-.5303;3.3003,1.0356,.3509;-2.6688,-.5426,.6514;-3.2126,2.0886,-.7716;-3.3515,2.2761,-1.7103;2.4158,2.1026,.9264;2.4288,2.0935,1.8931;-2.1299,-.765,2.0449;-1.2112,-1.0257,1.8526;1.9867,-2.0188,-1.0511; 1.1081926 0.4855522 0.4413286 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.93D-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= 307 307 307 307 307 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.017211442380 -784.017211442 1 7.814120481832e+02 -3.197303502817e+03 9.563242937889e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT60.700S Wed Jun 28 19:26:18 2023 -24.65831 -24.65564 -24.65303 -19.19651 -19.19300 -19.15657 -19.15290 -19.15147 -19.13862 -6.86869 -1.21064 -1.16818 -1.16506 -1.09784 -1.09619 -1.04339 -1.03994 -1.03690 -1.02451 -0.59983 -0.59557 -0.58901 -0.58194 -0.58143 -0.55926 -0.55545 -0.55453 -0.53853 -0.51292 -0.50683 -0.45838 -0.45104 -0.43809 -0.42647 -0.42551 -0.41980 -0.41145 -0.40374 -0.40062 -0.39704 -0.38220 -0.37514 -0.35773 -0.35226 -0.34773 -0.33992 -0.00898 0.01128 0.02146 0.02575 0.05555 0.06481 0.07767 0.09684 0.10584 0.11335 0.12054 0.13037 0.13327 0.13710 0.14585 0.15081 0.15651 0.16161 0.16446 0.17099 0.17434 0.18143 0.18914 0.19454 0.19964 0.20248 0.21165 0.21462 0.22663 0.23178 0.23863 0.24688 0.25438 0.26421 0.26766 0.27341 0.27680 0.28156 0.28867 0.30412 0.30584 0.31704 0.32251 0.33050 0.33795 0.34051 0.34973 0.37510 0.38159 0.39725 0.40330 0.44136 0.45884 0.46288 0.46871 0.48553 0.49131 0.49391 0.49896 0.50735 0.51576 0.52535 0.52840 0.53333 0.54190 0.56382 0.56998 0.58929 0.61432 0.61800 0.64198 0.66208 0.67448 0.74408 0.90129 0.91235 0.91583 0.92624 0.93311 0.95253 0.96121 0.97488 0.97995 0.98875 1.01427 1.02770 1.03394 1.03796 1.04669 1.06577 1.07277 1.08015 1.09840 1.17771 1.18295 1.19186 1.21017 1.23153 1.25366 1.25740 1.26836 1.29184 1.29264 1.31953 1.32909 1.34798 1.35775 1.36797 1.38294 1.38773 1.39342 1.41542 1.41903 1.44107 1.44531 1.46202 1.46859 1.47428 1.49813 1.50840 1.53635 1.54535 1.57036 1.58047 1.59755 1.62390 1.63480 1.64554 1.69377 1.72897 1.74352 1.76220 1.79335 1.83586 1.84936 1.85945 1.89321 1.93623 1.96293 1.97319 1.99881 2.00337 2.02329 2.04755 2.05347 2.10277 2.15775 2.18008 2.18848 2.21161 2.25124 2.26367 2.29630 2.36198 2.38659 2.40036 2.43709 2.55834 2.56254 2.56635 2.61221 2.62491 2.64738 2.67658 2.70661 2.72477 2.74652 2.76787 2.80137 2.81755 3.09521 3.09731 3.11486 3.11951 3.14054 3.14952 3.17950 3.18873 3.21755 3.25139 3.25821 3.27594 3.28366 3.28651 3.31381 3.32091 3.47830 3.48267 3.51123 3.65934 3.68516 3.70552 3.76696 3.78848 3.79774 3.81071 3.81901 3.82350 3.82678 3.83569 3.85094 3.85992 3.86239 3.87482 3.89382 3.89991 3.90966 3.94340 3.95747 4.08402 4.20724 4.21977 4.35852 4.63990 4.65052 4.95357 4.95718 4.95916 5.00909 5.08431 5.10750 5.26207 5.34001 5.34734 5.37262 5.51751 5.58273 5.59888 5.60429 5.65679 5.67412 5.74539 5.77039 6.28513 6.31453 6.37522 6.40535 6.46236 6.50181 6.58197 6.58914 6.63385 14.52699 49.82824 49.83336 49.86722 49.88161 49.89375 49.92527 66.81902 66.82821 66.84713 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 1.016094 -0.467942 -0.456756 -0.461685 -0.782148 0.383193 0.571807 0.347797 0.348619 0.342562 -0.598024 0.371700 -0.601855 0.545100 0.530186 0.510480 -0.652880 0.344716 -0.650822 0.340152 -0.658337 0.348021 0.330022 1.00000 -0.9774 2.2187 0.4104 2.4589 11.4785 -46.3582 -47.4525 -7.8463 -0.9873 -5.4322 38.9226 -18.9142 -20.0084 -7.8463 -0.9873 -5.4322 -11.7971 -6.5822 14.3925 -36.1004 72.5910 -38.7376 -8.3317 10.4081 1.8064 46.0725 -864.9368 -588.2959 -355.5668 -184.6930 -81.7054 -124.2014 -20.9424 40.1146 -43.3805 -203.7405 -236.6523 -97.5275 -88.4621 10.1479 30.3208 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GANDULLAS LAMSABHI 28-Jun-2023 0 Wavefunction basicity/CONF27 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0172114 RMSD=5.459e-09 Dipole=0.0569331,0.7185891,0.6452033 Quadrupole=15.0741343,-0.5864442,-14.48769,-16.957646,-12.1685115,4.9732989 PG=C01 [X(B1F3H13O6)] 0 0.0486622978 -0.5489881658 -0.8936972512 0 -1.0715572732 -0.0194995075 -1.61891829 0 0.5651816392 0.4796834004 -0.0725587929 0 -0.4336763336 -1.6002015672 -0.0642081304 0 1.0820704251 -0.9963165086 -1.7997517405 0 -2.2216202675 0.8046999144 -0.6564667347 0 2.4223998189 -1.2023458666 -1.2924218557 0 2.080370782 0.3270908554 1.0365609564 0 -2.4838529673 3.6330717109 1.7133692518 0 -3.1296738002 -1.3807036641 1.8306246394 0 3.3675381502 -1.305516944 -0.8422041365 0 4.037081381 -0.9018395635 -1.4177083513 0 -2.8121731754 1.0968564687 0.0775448295 0 -2.4590561334 1.9916095542 0.4414329943 0 3.3163300953 -0.758691949 0.0374445863 0 -2.711887857 0.3716371655 0.8080271809 0 -1.9163731439 3.299535403 1.0046897564 0 -1.9137158675 3.9944964862 0.3319218871 0 3.0032903833 0.0893211165 1.2353338858 0 2.9705742382 -0.4367129018 2.0459178487 0 -2.3953861764 -0.7556373414 1.7623255734 0 -1.6946238703 -1.224736832 1.2745340506 0 0.7973080157 -1.7331328634 -2.3553348736 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:.0487,-.549,-.8937;-1.0716,-.0195,-1.6189;.5652,.4797,-.0726;-.4337,-1.6002,-.0642;1.0821,-.9963,-1.7998;-2.2216,.8047,-.6565;2.4224,-1.2023,-1.2924;2.0804,.3271,1.0366;-2.4839,3.6331,1.7134;-3.1297,-1.3807,1.8306;3.3675,-1.3055,-.8422;4.0371,-.9018,-1.4177;-2.8122,1.0969,.0775;-2.4591,1.9916,.4414;3.3163,-.7587,.0374;-2.7119,.3716,.808;-1.9164,3.2995,1.0047;-1.9137,3.9945,.3319;3.0033,.0893,1.2353;2.9706,-.4367,2.0459;-2.3954,-.7556,1.7623;-1.6946,-1.2247,1.2745;.7973,-1.7331,-2.3553; 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/ CONF27 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 46 675.5590446920 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) -0.0207787924 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.435686 0.000000 1.413940 2.306366 0.000000 1.423289 2.307084 2.307316 0.000000 1.445327 2.371705 2.330010 2.382074 0.000000 2.653852 1.711217 2.865807 3.054679 3.932573 0.000000 2.494090 3.703169 2.786853 3.134321 1.447866 5.098980 0.000000 2.936197 4.135982 1.883940 3.353592 3.285222 4.647750 2.807191 0.000000 5.540763 5.141984 4.736033 5.894926 6.818289 3.699267 7.515807 5.676241 0.000000 4.267962 4.241234 4.553581 3.302571 5.573704 3.433100 6.372657 5.540006 5.056558 0.000000 3.404398 4.686437 3.410645 3.891189 2.497171 5.977140 1.051963 2.802136 8.072137 7.025911 0.000000 4.038140 5.188179 3.971413 4.723065 2.981103 6.531701 1.647179 3.370820 8.537661 7.883106 0.970798 0.000000 3.440421 2.674693 3.436562 3.598814 4.803202 0.986347 5.879107 5.044724 3.035804 3.051622 6.693741 7.289915 0.000000 3.811281 3.196054 3.419959 4.154388 5.146862 1.634171 6.085739 4.871468 2.076737 3.708379 6.816742 7.350392 1.028440 0.000000 3.404211 4.747999 3.019022 3.844609 2.902356 5.796085 1.662674 1.924774 7.465818 6.719625 1.037025 1.630167 6.403376 6.409559 0.000000 3.371061 2.955290 3.395039 3.136748 4.802700 1.603948 5.766300 4.797912 3.392433 2.071461 6.518860 7.219711 1.034217 1.680067 6.181493 0.000000 4.719785 4.314282 3.907703 5.229565 5.942213 3.012776 6.660976 4.981004 0.967216 4.904988 7.248258 7.678749 2.552225 1.523953 6.692231 3.040412 0.000000 5.098659 4.541715 4.320006 5.800697 6.198950 3.353583 6.960428 5.468008 1.537557 5.711168 7.573662 7.902360 3.044380 2.078688 7.073394 3.740169 0.967261 0.000000 3.697302 4.976242 2.794162 4.044260 3.752524 5.602711 2.897479 0.973563 6.549460 6.334713 2.528718 3.014922 6.014584 5.838340 1.500686 5.738079 5.878925 6.343776 0.000000 4.146265 5.472104 3.333712 4.170762 4.320738 5.983550 3.468602 1.547469 6.813554 6.176609 3.041981 3.653832 6.298134 6.160520 2.063294 5.871642 6.239067 6.813933 0.966865 0.000000 3.615319 3.705028 3.695643 2.810306 4.983877 2.883644 5.722071 4.661699 4.389874 0.966722 6.348011 7.177091 2.538490 3.048963 5.966484 1.510499 4.153058 4.984158 5.489753 5.382905 0.000000 2.863025 3.195759 3.134713 1.877017 4.148908 2.850457 4.851768 4.088445 4.941029 1.546910 5.487494 6.340732 2.841038 3.409296 5.182398 1.949581 4.537734 5.308193 4.878389 4.793755 0.974198 0.000000 2.024612 2.640361 3.187712 2.604276 0.965744 4.294261 2.013068 4.170819 7.491096 5.750448 3.013055 3.473661 5.191926 5.683267 3.608379 5.172173 6.631861 6.883076 4.591361 5.076890 5.301313 4.432171 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:.5213,-.7761,-.4131;-.5324,-1.2565,-1.2617;.378,.6249,-.2866;.3484,-1.3728,.8675;1.8157,-1.0707,-.9846;-2.0975,-.7094,-.838;2.978,-.3552,-.5013;1.5435,1.7544,.6701;-4.0051,2.4184,-.3259;-2.5374,-1.5342,2.4654;3.7603,.2255,-.1047;4.3109,.5535,-.8339;-2.8989,-.4086,-.3479;-3.0331,.5946,-.5303;3.3003,1.0356,.3509;-2.6688,-.5426,.6514;-3.2126,2.0886,-.7716;-3.3515,2.2761,-1.7103;2.4158,2.1026,.9264;2.4288,2.0935,1.8931;-2.1299,-.765,2.0449;-1.2112,-1.0257,1.8526;1.9867,-2.0188,-1.0511; 1.1081926 0.4855522 0.4413286 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.93D-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= 307 307 307 307 307 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.017211442381 -784.017211442 1 7.814120481832e+02 -3.197303502817e+03 9.563242937889e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT903.500S Wed Jun 28 19:28:27 2023 -24.65831 -24.65564 -24.65303 -19.19651 -19.19300 -19.15657 -19.15290 -19.15147 -19.13862 -6.86869 -1.21064 -1.16818 -1.16506 -1.09784 -1.09619 -1.04339 -1.03994 -1.03690 -1.02451 -0.59983 -0.59557 -0.58901 -0.58194 -0.58143 -0.55926 -0.55545 -0.55453 -0.53853 -0.51292 -0.50683 -0.45838 -0.45104 -0.43809 -0.42647 -0.42551 -0.41980 -0.41145 -0.40374 -0.40062 -0.39704 -0.38220 -0.37514 -0.35773 -0.35226 -0.34773 -0.33992 -0.00898 0.01128 0.02146 0.02575 0.05555 0.06481 0.07767 0.09684 0.10584 0.11335 0.12054 0.13037 0.13327 0.13710 0.14585 0.15081 0.15651 0.16161 0.16446 0.17099 0.17434 0.18143 0.18914 0.19454 0.19964 0.20248 0.21165 0.21462 0.22663 0.23178 0.23863 0.24688 0.25438 0.26421 0.26766 0.27341 0.27680 0.28156 0.28867 0.30412 0.30584 0.31704 0.32251 0.33050 0.33795 0.34051 0.34973 0.37510 0.38159 0.39725 0.40330 0.44136 0.45884 0.46288 0.46871 0.48553 0.49131 0.49391 0.49896 0.50735 0.51576 0.52535 0.52840 0.53333 0.54190 0.56382 0.56998 0.58929 0.61432 0.61800 0.64198 0.66208 0.67448 0.74408 0.90129 0.91235 0.91583 0.92624 0.93311 0.95253 0.96121 0.97488 0.97995 0.98875 1.01427 1.02770 1.03394 1.03796 1.04669 1.06577 1.07277 1.08015 1.09840 1.17771 1.18295 1.19186 1.21017 1.23153 1.25366 1.25740 1.26836 1.29184 1.29264 1.31953 1.32909 1.34798 1.35775 1.36797 1.38294 1.38773 1.39342 1.41542 1.41903 1.44107 1.44531 1.46202 1.46859 1.47428 1.49813 1.50840 1.53635 1.54535 1.57036 1.58047 1.59755 1.62390 1.63480 1.64554 1.69377 1.72897 1.74352 1.76220 1.79335 1.83586 1.84936 1.85945 1.89321 1.93623 1.96293 1.97319 1.99881 2.00337 2.02329 2.04755 2.05347 2.10277 2.15775 2.18008 2.18848 2.21161 2.25124 2.26367 2.29630 2.36198 2.38659 2.40036 2.43709 2.55834 2.56254 2.56635 2.61221 2.62491 2.64738 2.67658 2.70661 2.72477 2.74652 2.76787 2.80137 2.81755 3.09521 3.09731 3.11486 3.11951 3.14054 3.14952 3.17950 3.18873 3.21755 3.25139 3.25821 3.27594 3.28366 3.28651 3.31381 3.32091 3.47830 3.48267 3.51123 3.65934 3.68516 3.70552 3.76696 3.78848 3.79774 3.81071 3.81901 3.82350 3.82678 3.83569 3.85094 3.85992 3.86239 3.87482 3.89382 3.89991 3.90966 3.94340 3.95747 4.08402 4.20724 4.21977 4.35852 4.63990 4.65052 4.95357 4.95718 4.95916 5.00909 5.08431 5.10750 5.26207 5.34001 5.34734 5.37262 5.51751 5.58273 5.59888 5.60429 5.65679 5.67412 5.74539 5.77039 6.28513 6.31453 6.37522 6.40535 6.46236 6.50181 6.58197 6.58914 6.63385 14.52699 49.82824 49.83336 49.86722 49.88161 49.89375 49.92527 66.81902 66.82821 66.84713 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 1.016094 -0.467942 -0.456756 -0.461685 -0.782148 0.383193 0.571807 0.347797 0.348619 0.342562 -0.598024 0.371700 -0.601855 0.545100 0.530186 0.510480 -0.652880 0.344716 -0.650822 0.340152 -0.658337 0.348021 0.330022 1.00000 -0.9774 2.2187 0.4104 2.4589 11.4785 -46.3582 -47.4525 -7.8463 -0.9873 -5.4322 38.9226 -18.9142 -20.0084 -7.8463 -0.9873 -5.4322 -11.7971 -6.5822 14.3925 -36.1004 72.5910 -38.7376 -8.3317 10.4081 1.8064 46.0725 -864.9368 -588.2959 -355.5668 -184.6930 -81.7054 -124.2014 -20.9424 40.1146 -43.3805 -203.7405 -236.6523 -97.5275 -88.4621 10.1479 30.3208 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GANDULLAS LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF27 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0172114 RMSD=5.458e-09 Dipole=0.0569331,0.7185891,0.6452033 Quadrupole=15.0741343,-0.5864442,-14.48769,-16.957646,-12.1685115,4.9732989 PG=C01 [X(B1F3H13O6)] 0 0.0486622978 -0.5489881658 -0.8936972512 0 -1.0715572732 -0.0194995075 -1.61891829 0 0.5651816392 0.4796834004 -0.0725587929 0 -0.4336763336 -1.6002015672 -0.0642081304 0 1.0820704251 -0.9963165086 -1.7997517405 0 -2.2216202675 0.8046999144 -0.6564667347 0 2.4223998189 -1.2023458666 -1.2924218557 0 2.080370782 0.3270908554 1.0365609564 0 -2.4838529673 3.6330717109 1.7133692518 0 -3.1296738002 -1.3807036641 1.8306246394 0 3.3675381502 -1.305516944 -0.8422041365 0 4.037081381 -0.9018395635 -1.4177083513 0 -2.8121731754 1.0968564687 0.0775448295 0 -2.4590561334 1.9916095542 0.4414329943 0 3.3163300953 -0.758691949 0.0374445863 0 -2.711887857 0.3716371655 0.8080271809 0 -1.9163731439 3.299535403 1.0046897564 0 -1.9137158675 3.9944964862 0.3319218871 0 3.0032903833 0.0893211165 1.2353338858 0 2.9705742382 -0.4367129018 2.0459178487 0 -2.3953861764 -0.7556373414 1.7623255734 0 -1.6946238703 -1.224736832 1.2745340506 0 0.7973080157 -1.7331328634 -2.3553348736 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:.0487,-.549,-.8937;-1.0716,-.0195,-1.6189;.5652,.4797,-.0726;-.4337,-1.6002,-.0642;1.0821,-.9963,-1.7998;-2.2216,.8047,-.6565;2.4224,-1.2023,-1.2924;2.0804,.3271,1.0366;-2.4839,3.6331,1.7134;-3.1297,-1.3807,1.8306;3.3675,-1.3055,-.8422;4.0371,-.9018,-1.4177;-2.8122,1.0969,.0775;-2.4591,1.9916,.4414;3.3163,-.7587,.0374;-2.7119,.3716,.808;-1.9164,3.2995,1.0047;-1.9137,3.9945,.3319;3.0033,.0893,1.2353;2.9706,-.4367,2.0459;-2.3954,-.7556,1.7623;-1.6946,-1.2247,1.2745;.7973,-1.7331,-2.3553; 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/ CONF27 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 46 675.5590446920 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) -0.0207787924 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.435686 0.000000 1.413940 2.306366 0.000000 1.423289 2.307084 2.307316 0.000000 1.445327 2.371705 2.330010 2.382074 0.000000 2.653852 1.711217 2.865807 3.054679 3.932573 0.000000 2.494090 3.703169 2.786853 3.134321 1.447866 5.098980 0.000000 2.936197 4.135982 1.883940 3.353592 3.285222 4.647750 2.807191 0.000000 5.540763 5.141984 4.736033 5.894926 6.818289 3.699267 7.515807 5.676241 0.000000 4.267962 4.241234 4.553581 3.302571 5.573704 3.433100 6.372657 5.540006 5.056558 0.000000 3.404398 4.686437 3.410645 3.891189 2.497171 5.977140 1.051963 2.802136 8.072137 7.025911 0.000000 4.038140 5.188179 3.971413 4.723065 2.981103 6.531701 1.647179 3.370820 8.537661 7.883106 0.970798 0.000000 3.440421 2.674693 3.436562 3.598814 4.803202 0.986347 5.879107 5.044724 3.035804 3.051622 6.693741 7.289915 0.000000 3.811281 3.196054 3.419959 4.154388 5.146862 1.634171 6.085739 4.871468 2.076737 3.708379 6.816742 7.350392 1.028440 0.000000 3.404211 4.747999 3.019022 3.844609 2.902356 5.796085 1.662674 1.924774 7.465818 6.719625 1.037025 1.630167 6.403376 6.409559 0.000000 3.371061 2.955290 3.395039 3.136748 4.802700 1.603948 5.766300 4.797912 3.392433 2.071461 6.518860 7.219711 1.034217 1.680067 6.181493 0.000000 4.719785 4.314282 3.907703 5.229565 5.942213 3.012776 6.660976 4.981004 0.967216 4.904988 7.248258 7.678749 2.552225 1.523953 6.692231 3.040412 0.000000 5.098659 4.541715 4.320006 5.800697 6.198950 3.353583 6.960428 5.468008 1.537557 5.711168 7.573662 7.902360 3.044380 2.078688 7.073394 3.740169 0.967261 0.000000 3.697302 4.976242 2.794162 4.044260 3.752524 5.602711 2.897479 0.973563 6.549460 6.334713 2.528718 3.014922 6.014584 5.838340 1.500686 5.738079 5.878925 6.343776 0.000000 4.146265 5.472104 3.333712 4.170762 4.320738 5.983550 3.468602 1.547469 6.813554 6.176609 3.041981 3.653832 6.298134 6.160520 2.063294 5.871642 6.239067 6.813933 0.966865 0.000000 3.615319 3.705028 3.695643 2.810306 4.983877 2.883644 5.722071 4.661699 4.389874 0.966722 6.348011 7.177091 2.538490 3.048963 5.966484 1.510499 4.153058 4.984158 5.489753 5.382905 0.000000 2.863025 3.195759 3.134713 1.877017 4.148908 2.850457 4.851768 4.088445 4.941029 1.546910 5.487494 6.340732 2.841038 3.409296 5.182398 1.949581 4.537734 5.308193 4.878389 4.793755 0.974198 0.000000 2.024612 2.640361 3.187712 2.604276 0.965744 4.294261 2.013068 4.170819 7.491096 5.750448 3.013055 3.473661 5.191926 5.683267 3.608379 5.172173 6.631861 6.883076 4.591361 5.076890 5.301313 4.432171 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:.5213,-.7761,-.4131;-.5324,-1.2565,-1.2617;.378,.6249,-.2866;.3484,-1.3728,.8675;1.8157,-1.0707,-.9846;-2.0975,-.7094,-.838;2.978,-.3552,-.5013;1.5435,1.7544,.6701;-4.0051,2.4184,-.3259;-2.5374,-1.5342,2.4654;3.7603,.2255,-.1047;4.3109,.5535,-.8339;-2.8989,-.4086,-.3479;-3.0331,.5946,-.5303;3.3003,1.0356,.3509;-2.6688,-.5426,.6514;-3.2126,2.0886,-.7716;-3.3515,2.2761,-1.7103;2.4158,2.1026,.9264;2.4288,2.0935,1.8931;-2.1299,-.765,2.0449;-1.2112,-1.0257,1.8526;1.9867,-2.0188,-1.0511; 1.1081926 0.4855522 0.4413286 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= 7.04D-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= 560 557 557 560 560 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.022180646347 -784.055674284713 -0.033493638366 -784.055823198223 -0.000148913510 -784.055972558031 -0.000149359808 -784.055980113501 -0.000007555470 -784.055980912715 -0.000000799214 -784.055980933516 -0.000000020801 -784.055980941449 -0.000000007933 -784.055980941476 -0.000000000027 -784.055980941 9 7.812979852285e+02 -3.197486117132e+03 9.565822015591e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323967814 LenY= 11323645758 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT982.600S Wed Jun 28 19:30:30 2023 -24.65651 -24.65369 -24.65109 -19.19596 -19.19234 -19.15625 -19.15262 -19.15116 -19.13698 -6.85858 -1.20691 -1.16524 -1.16210 -1.09670 -1.09502 -1.04232 -1.03869 -1.03568 -1.02198 -0.59775 -0.59399 -0.58739 -0.58067 -0.57949 -0.55776 -0.55424 -0.55302 -0.53557 -0.51001 -0.50386 -0.45773 -0.45032 -0.43740 -0.42530 -0.42486 -0.41932 -0.41123 -0.40342 -0.40038 -0.39624 -0.38146 -0.37407 -0.35800 -0.35241 -0.34788 -0.33943 -0.00982 0.01085 0.02084 0.02473 0.05443 0.06317 0.07510 0.09503 0.10383 0.10986 0.11708 0.12468 0.12953 0.13560 0.14458 0.14561 0.15464 0.15947 0.16147 0.16726 0.17029 0.17572 0.18632 0.19121 0.19787 0.19959 0.20519 0.21024 0.21978 0.22424 0.23619 0.23974 0.24358 0.25020 0.26002 0.26730 0.27203 0.27561 0.28327 0.29352 0.29823 0.30327 0.30582 0.31340 0.32670 0.33762 0.34033 0.36172 0.37360 0.38108 0.38614 0.39923 0.41080 0.42360 0.43092 0.45728 0.46102 0.46798 0.47181 0.47881 0.48802 0.49471 0.49804 0.50656 0.51034 0.51684 0.52409 0.53635 0.54420 0.55937 0.56161 0.58057 0.59338 0.60863 0.61206 0.61988 0.63432 0.64669 0.65490 0.67640 0.68246 0.70086 0.70590 0.71744 0.72510 0.75012 0.76190 0.77866 0.78356 0.78626 0.80138 0.81197 0.82228 0.82797 0.83849 0.84562 0.85160 0.86010 0.88671 0.89945 0.90695 0.92828 0.93704 0.93961 0.94668 0.97278 0.97796 0.98116 0.99837 1.00539 1.00915 1.01649 1.02458 1.03440 1.04590 1.05087 1.05342 1.08107 1.08850 1.10344 1.11746 1.11821 1.12687 1.13568 1.14659 1.15329 1.15610 1.16867 1.17793 1.19384 1.20328 1.21083 1.22099 1.23296 1.24169 1.24244 1.25493 1.27177 1.27600 1.28576 1.29907 1.30480 1.30582 1.32474 1.33266 1.34167 1.34901 1.37205 1.37882 1.39970 1.40579 1.42074 1.43303 1.44289 1.45265 1.45410 1.46716 1.48533 1.49285 1.50334 1.50491 1.52307 1.53682 1.55040 1.56089 1.57306 1.58781 1.60020 1.60697 1.62115 1.63595 1.64528 1.66455 1.66502 1.67175 1.69010 1.69620 1.71145 1.72847 1.76191 1.76374 1.80119 1.80793 1.81256 1.84250 1.87256 1.91197 1.92267 1.95493 1.96040 1.96964 2.02577 2.04036 2.09480 2.17134 2.19602 2.22589 2.23913 2.25295 2.28079 2.28981 2.32636 2.35628 2.44298 2.50802 2.53201 2.58321 2.66376 2.68107 2.69144 2.71465 2.72262 2.74406 2.76246 2.77487 2.77914 2.79885 2.82765 2.84070 2.89047 2.91008 2.93553 2.98432 3.00374 3.01558 3.10488 3.14342 3.14770 3.15321 3.16588 3.18141 3.21766 3.23384 3.25599 3.27706 3.28418 3.31490 3.31654 3.32720 3.34884 3.36204 3.37059 3.39478 3.42017 3.43563 3.43882 3.45450 3.46675 3.46937 3.50182 3.51750 3.52508 3.55767 3.56308 3.58850 3.67550 3.70552 3.72035 3.74455 3.78276 3.87933 3.90686 3.91747 3.95500 3.97198 4.00733 4.01113 4.02879 4.05835 4.07916 4.09843 4.11092 4.13112 4.14234 4.16909 4.22247 4.22672 4.27599 4.30563 4.31970 4.32777 4.36711 4.41341 4.53046 4.54373 4.59547 4.60775 4.62862 4.64610 4.66365 4.67983 4.68832 4.70846 4.73873 4.74882 4.75671 4.76603 4.78753 4.81047 4.81784 4.83896 4.85481 4.87102 4.90071 4.91295 4.92996 4.95024 4.96055 4.97438 4.98576 5.02854 5.04819 5.06331 5.07482 5.08625 5.09047 5.09785 5.10452 5.13326 5.15108 5.15189 5.17174 5.18562 5.20174 5.21695 5.22083 5.25126 5.26157 5.27432 5.27891 5.29341 5.30008 5.34911 5.38580 5.39553 5.39945 5.40890 5.41837 5.43963 5.45051 5.46946 5.49518 5.50355 5.56907 5.57334 5.58059 5.60192 5.61186 5.62455 5.62706 5.65475 5.68384 5.71060 5.71756 5.73405 5.74140 5.76395 5.83133 5.83878 5.89001 5.93962 5.94325 6.14976 6.39244 6.43939 6.47137 6.53912 6.55104 6.58627 6.64219 6.64945 6.65236 6.65747 6.68812 6.69432 6.70442 6.71580 6.73717 6.76038 6.77733 6.79290 6.81591 6.85694 6.87701 6.93054 6.94768 6.96445 6.96957 6.98127 7.00200 7.01466 7.03493 7.06380 7.08616 7.09486 7.13814 7.14548 7.20956 7.31174 7.35090 7.37564 7.43585 7.46279 7.65756 8.04799 8.06151 14.35430 14.36401 14.37806 14.38316 14.38437 14.38812 14.39094 14.39489 14.39578 14.40867 14.41530 14.41669 14.44111 14.44486 14.45945 14.47045 14.49174 14.53820 14.64281 14.66119 14.66428 14.67526 14.81251 14.82537 14.90565 14.92866 14.96699 15.04383 15.04471 15.04904 16.02372 19.33430 19.34074 19.35379 19.36738 19.39499 19.39793 19.40849 19.41959 19.46071 19.52792 19.54048 19.55394 19.57391 19.62432 19.64594 49.94164 49.95728 49.98878 50.02815 50.03559 50.16393 66.97697 67.05055 67.06428 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 1.350129 -0.518094 -0.483747 -0.505465 -1.042433 0.407923 0.718289 0.407842 0.317604 0.306441 -0.720951 0.322474 -0.749813 0.669425 0.658230 0.638896 -0.648316 0.315390 -0.724079 0.302943 -0.731830 0.403286 0.305854 1.00000 -0.9249 2.3230 0.4217 2.5357 11.8569 -45.9094 -47.2108 -7.5227 -1.0691 -5.1963 38.9447 -18.8217 -20.1230 -7.5227 -1.0691 -5.1963 -9.1348 -5.5548 14.2621 -34.6407 71.8274 -36.9122 -8.5974 10.3214 1.7139 45.0361 -856.1625 -584.4277 -354.6277 -176.6210 -81.4159 -119.0540 -19.7554 38.4432 -42.0413 -202.9271 -235.9347 -98.3170 -85.8544 10.1890 30.0178 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GANDULLAS LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF27 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0559809 RMSD=7.503e-09 Dipole=0.0940364,0.7380929,0.6645313 Quadrupole=15.2965771,-0.8813544,-14.4152227,-16.8510851,-12.0541981,5.0297782 PG=C01 [X(B1F3H13O6)] 0 0.0486622978 -0.5489881658 -0.8936972512 0 -1.0715572732 -0.0194995075 -1.61891829 0 0.5651816392 0.4796834004 -0.0725587929 0 -0.4336763336 -1.6002015672 -0.0642081304 0 1.0820704251 -0.9963165086 -1.7997517405 0 -2.2216202675 0.8046999144 -0.6564667347 0 2.4223998189 -1.2023458666 -1.2924218557 0 2.080370782 0.3270908554 1.0365609564 0 -2.4838529673 3.6330717109 1.7133692518 0 -3.1296738002 -1.3807036641 1.8306246394 0 3.3675381502 -1.305516944 -0.8422041365 0 4.037081381 -0.9018395635 -1.4177083513 0 -2.8121731754 1.0968564687 0.0775448295 0 -2.4590561334 1.9916095542 0.4414329943 0 3.3163300953 -0.758691949 0.0374445863 0 -2.711887857 0.3716371655 0.8080271809 0 -1.9163731439 3.299535403 1.0046897564 0 -1.9137158675 3.9944964862 0.3319218871 0 3.0032903833 0.0893211165 1.2353338858 0 2.9705742382 -0.4367129018 2.0459178487 0 -2.3953861764 -0.7556373414 1.7623255734 0 -1.6946238703 -1.224736832 1.2745340506 0 0.7973080157 -1.7331328634 -2.3553348736