Gaussian 16 GINC-BELVIS12 LAMSABHI Optimization basicity/ CONF59 gas EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 45 45 312 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(H19O9)] C1[X(H19O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 143.9946 1 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4199,-2.3251,-.4807;-1.4484,-2.057,.4582;-2.3158,-2.2886,-.8201;.9076,.4934,1.0082;.4345,-.0143,-2.4788;1.7037,-2.5698,3.2814;-.8062,4.5939,-.7252;-1.6258,5.0948,-.7234;.0636,.9358,1.2374;-.5021,1.5409,.1613;-.1731,5.0973,-.2076;-.4919,.2334,1.6393;.2456,.928,-2.6827;-.1343,.968,-3.5633;2.1353,-.6918,.4273;1.7472,-1.0572,-.3973;1.2204,-2.4828,2.4575;1.78,-1.9775,1.8481;-.9269,1.9964,-.7193;-.4846,1.614,-1.5597;-.8631,2.9941,-.6992;.7082,-1.5564,-1.7338;-.1363,-1.8774,-1.302;1.0462,-2.2886,-2.2572;-1.1297,-1.3776,2.0927;-1.7706,-1.4927,2.799;-.302,-1.8565,2.362;3.0259,-.4004,.2167; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228743/Gau-27793.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228743/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicity/g #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization basicity/ CONF59 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 4 4 5 5 6 7 7 7 9 9 10 12 13 13 15 15 15 16 17 17 19 19 22 22 25 25 2 3 23 25 9 15 13 22 17 8 11 21 10 12 19 25 14 20 16 18 28 22 18 27 20 21 23 24 26 27 0.9769 0.9587 1.5883 1.7985 0.9801 1.8026 0.9825 1.7343 0.9591 0.9605 0.9603 1.6011 1.358 0.9816 1.0787 1.791 0.9598 1.505 0.9819 1.9488 0.9604 1.765 0.9695 1.6489 1.0238 0.9999 1.0013 0.9614 0.9606 0.9935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 3 9 8 8 11 4 4 10 9 5 5 14 4 4 4 16 16 18 6 6 18 15 10 10 20 5 5 5 16 16 23 2 2 2 12 12 26 1 1 1 4 7 7 7 9 9 9 12 13 13 13 15 15 15 15 15 15 17 17 17 18 19 19 19 22 22 22 22 22 22 25 25 25 25 25 25 3 23 23 15 11 21 21 10 12 12 25 14 20 20 16 18 28 18 28 28 18 27 27 17 20 21 21 16 23 24 23 24 24 12 26 27 26 27 27 107.6127 116.3082 124.158 163.466 106.7504 119.3852 122.5777 111.9987 105.0767 114.0458 161.5961 107.8506 112.0586 118.2641 104.2473 94.2816 120.1819 107.1351 107.1693 121.9507 107.2414 123.3284 107.3678 155.1518 110.0123 112.3258 111.2028 99.5976 109.7032 119.922 105.1013 114.8818 106.685 99.9499 120.3066 102.2329 122.1073 101.865 107.3857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 1 13 9 15 13 7 1 17 1 13 9 15 13 7 1 17 2 5 10 16 20 21 23 27 2 5 10 16 20 21 23 27 25 22 19 22 19 19 22 25 25 22 19 22 19 19 22 25 7 4 1 7 1 14 4 4 7 4 1 7 1 14 4 4 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 172.4509 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 166.91 178.7784 171.0125 175.1299 178.4528 174.5543 167.6457 191.4661 176.5699 182.009 189.5825 174.8744 182.5723 178.1108 172.3128 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2 2 2 3 3 3 3 3 3 23 23 23 15 15 9 9 9 8 8 11 11 4 4 12 12 5 5 14 14 14 14 14 20 20 20 4 10 9 9 9 4 4 4 18 18 18 28 28 28 4 16 28 6 27 6 6 6 18 18 18 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 7 7 7 7 9 9 9 9 13 13 13 13 13 13 13 13 13 13 9 9 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 22 22 22 22 22 22 25 25 25 25 25 25 9 9 15 15 15 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 12 12 25 25 25 22 22 22 22 22 22 22 22 22 18 18 18 18 18 25 25 25 25 25 25 5 16 24 5 16 24 12 26 27 12 26 27 10 12 16 18 28 10 20 10 20 20 21 20 21 10 21 10 21 16 23 24 16 23 24 25 25 2 26 27 5 23 24 5 23 24 5 23 24 17 17 17 15 15 2 12 26 2 12 26 -91.6347 13.2082 134.9165 45.4497 150.2925 -87.9991 -100.3954 36.6045 156.3176 41.915 178.9149 -61.3721 -81.7782 42.5518 39.8039 -69.0912 159.8041 -116.6593 118.85 22.7143 -101.7763 16.4515 -107.5834 -102.1373 133.8278 35.1344 159.1729 161.2723 -74.6892 165.621 -86.3859 39.505 -63.2718 44.7212 170.6121 -19.7082 103.3163 -57.8563 166.5074 47.0165 54.6982 -57.4398 -174.2257 150.9356 38.7977 -77.9882 -72.2944 175.5676 58.7817 40.0626 -66.2778 169.9187 -144.1263 -9.7127 -164.7383 94.4769 -35.5984 72.0695 -28.7153 -158.7907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 321 A 312 A 476 321 599.8317399171 28 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= 312 RedAO= T EigKep= 2.92D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 28 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00095 0.00104 0.00218 0.00259 0.00330 0.00454 0.00499 0.00539 0.00613 0.00688 0.00836 0.01044 0.01129 0.01157 0.01311 0.01385 0.01574 0.01849 0.02205 0.02567 0.02798 0.02800 0.03529 0.03809 0.04197 0.04387 0.04535 0.04655 0.04822 0.05395 0.05546 0.05641 0.05819 0.06078 0.06357 0.06502 0.07104 0.07513 0.07756 0.08007 0.08324 0.08424 0.08748 0.09512 0.09881 0.10027 0.10529 0.10961 0.11603 0.11819 0.12968 0.13887 0.14577 0.15270 0.15920 0.16197 0.16611 0.18336 0.32251 0.40549 0.44328 0.44670 0.47122 0.47774 0.48529 0.49016 0.49907 0.51066 0.52383 0.54866 0.55258 0.55385 0.55397 0.55505 0.55785 0.56046 0.59011 -2.01907449e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 1.84995 1.81766 3.13169 3.41542 1.85167 3.44055 1.85541 3.37669 1.81706 1.82086 1.82022 3.08528 2.62145 1.85537 2.02254 3.40477 1.81887 2.93302 1.85915 3.58633 1.82098 3.38220 1.83973 3.21764 1.91848 1.88181 1.88170 1.82157 1.82030 1.86922 1.87743 2.08694 2.19393 2.87422 1.87040 2.15870 2.22602 1.99367 1.84580 2.03154 2.83599 1.88576 1.99861 2.13341 1.82165 1.62054 2.11344 1.88137 1.87457 2.11987 1.88919 2.30454 1.97266 2.69621 1.91942 1.97517 1.95297 1.76038 1.82427 2.10572 1.85556 2.02779 1.86766 1.60493 2.16329 1.85163 2.12443 1.78882 1.88180 2.95819 2.87254 3.12425 2.98212 3.06066 3.13442 2.98100 2.83595 3.35093 3.08155 3.18153 3.37825 3.01770 3.22024 3.23964 2.96776 -1.87858 -0.06985 2.13707 1.78314 -2.69131 -0.48440 -2.61421 -0.34806 1.88539 0.98242 -3.03461 -0.80116 -1.36759 0.88937 0.62055 -1.28510 2.73250 -2.01325 2.06158 0.85273 -1.35562 0.36478 -1.82351 -1.78444 2.31045 0.54342 2.72077 2.88157 -1.22427 2.74385 -1.64765 0.47991 -1.10210 0.78959 2.91715 -0.40372 1.83086 -1.05135 2.91602 0.81535 0.96627 -0.90296 -2.95921 2.61018 0.74095 -1.31530 -1.27787 3.13609 1.07983 0.75744 -1.09404 3.01832 -3.03661 -0.33158 -2.49883 2.17157 -0.09410 1.23044 -0.38234 -2.64801 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 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0.00000 -0.00003 -0.00002 -0.00000 0.00003 0.00016 0.00001 -0.00021 0.00001 -0.00011 0.00001 -0.00000 -0.00000 -0.00001 0.00005 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00002 -0.00002 0.00006 -0.00010 -0.00002 0.00004 0.00011 0.00000 -0.00006 0.00000 0.00007 -0.00002 -0.00005 -0.00015 0.00002 0.00006 0.00000 0.00002 0.00000 -0.00009 0.00004 -0.00014 -0.00003 0.00005 0.00001 -0.00014 -0.00005 0.00016 0.00002 -0.00012 0.00003 -0.00007 -0.00001 0.00003 -0.00009 0.00001 0.00001 0.00005 0.00000 0.00004 -0.00000 0.00010 -0.00002 -0.00007 0.00013 -0.00010 -0.00010 -0.00005 0.00011 0.00000 0.00001 0.00015 0.00003 0.00002 -0.00008 0.00005 0.00022 0.00016 -0.00010 0.00007 0.00001 -0.00002 -0.00001 -0.00009 -0.00011 -0.00011 -0.00018 -0.00006 -0.00010 0.00014 0.00009 0.00016 -0.00084 -0.00072 -0.00034 -0.00023 0.00005 0.00023 0.00009 0.00027 -0.00015 -0.00030 -0.00051 -0.00066 0.00052 0.00060 0.00057 0.00022 0.00031 0.00028 -0.00009 -0.00013 0.00008 0.00016 0.00010 -0.00016 -0.00023 -0.00022 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2.11350 1.88144 1.87456 2.11972 1.88922 2.30447 1.97262 2.69630 1.91944 1.97512 1.95294 1.76060 1.82425 2.10560 1.85557 2.02773 1.86765 1.60493 2.16319 1.85163 2.12452 1.78886 1.88179 2.95826 2.87255 3.12431 2.98206 3.06056 3.13416 2.98098 2.83583 3.35090 3.08155 3.18152 3.37829 3.01788 3.22020 3.23964 2.96773 -1.87854 -0.06958 2.13727 1.78299 -2.69123 -0.48439 -2.61424 -0.34801 1.88531 0.98225 -3.03470 -0.80138 -1.36778 0.88919 0.62082 -1.28491 2.73283 -2.01424 2.06068 0.85264 -1.35563 0.36482 -1.82341 -1.78446 2.31049 0.54320 2.72056 2.88100 -1.22483 2.74443 -1.64700 0.48044 -1.10184 0.78991 2.91736 -0.40388 1.83075 -1.05122 2.91622 0.81548 0.96609 -0.90317 -2.95939 2.61003 0.74076 -1.31545 -1.27813 3.13579 1.07958 0.75776 -1.09378 3.01865 -3.03675 -0.33187 -2.49896 2.17145 -0.09435 1.23052 -0.38225 -2.64805 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000003 0.001508 0.000232 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.008195e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 4 4 5 5 6 7 7 7 9 9 10 12 13 13 15 15 15 16 17 17 19 19 22 22 25 25 2 3 23 25 9 15 13 22 17 8 11 21 10 12 19 25 14 20 16 18 28 22 18 27 20 21 23 24 26 27 0.979 0.9619 1.6572 1.8074 0.9799 1.8207 0.9818 1.7869 0.9615 0.9636 0.9632 1.6327 1.3872 0.9818 1.0703 1.8017 0.9625 1.5521 0.9838 1.8978 0.9636 1.7898 0.9735 1.7027 1.0152 0.9958 0.9958 0.9639 0.9633 0.9891 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 3 9 8 8 11 4 4 10 9 5 5 14 4 4 4 16 16 18 6 6 18 15 10 10 20 5 5 5 16 16 23 2 2 2 12 12 26 1 1 1 4 7 7 7 9 9 9 12 13 13 13 15 15 15 15 15 15 17 17 17 18 19 19 19 22 22 22 22 22 22 25 25 25 25 25 25 3 23 23 15 11 21 21 10 12 12 25 14 20 20 16 18 28 18 28 28 18 27 27 17 20 21 21 16 23 24 23 24 24 12 26 27 26 27 27 107.5685 119.5726 125.7032 164.6805 107.1659 123.6846 127.5416 114.2289 105.7566 116.3985 162.4903 108.0463 114.512 122.2351 104.3729 92.8502 121.0915 107.7948 107.4051 121.4597 108.2428 132.0403 113.0253 154.4814 109.9747 113.1687 111.8969 100.8625 104.5227 120.6487 106.3158 116.1838 107.0093 91.9559 123.9471 106.0906 121.7209 102.4917 107.8194 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 1 13 9 15 13 7 1 17 1 13 9 15 13 7 1 2 5 10 16 20 21 23 27 2 5 10 16 20 21 23 25 22 19 22 19 19 22 25 25 22 19 22 19 19 22 7 4 1 7 1 14 4 4 7 4 1 7 1 14 4 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 169.492 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 164.5845 179.0062 170.8631 175.3629 179.589 170.7986 162.488 191.9943 176.5596 182.2885 193.5595 172.9014 184.5061 185.6174 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 2 2 2 3 3 3 3 3 3 23 23 23 15 15 9 9 9 8 8 11 11 4 4 12 12 5 5 14 14 14 14 14 20 20 20 4 10 9 9 9 4 4 4 18 18 18 28 28 28 4 16 28 6 27 6 6 6 18 18 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 7 7 7 7 9 9 9 9 13 13 13 13 13 13 13 13 13 13 9 9 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 22 22 22 22 22 22 25 25 25 25 25 25 9 9 15 15 15 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 12 12 25 25 25 22 22 22 22 22 22 22 22 22 18 18 18 18 18 25 25 25 25 25 5 16 24 5 16 24 12 26 27 12 26 27 10 12 16 18 28 10 20 10 20 20 21 20 21 10 21 10 21 16 23 24 16 23 24 25 25 2 26 27 5 23 24 5 23 24 5 23 24 17 17 17 15 15 2 12 26 2 12 -107.6346 -4.0018 122.4452 102.1664 -154.2008 -27.7538 -149.7834 -19.9422 108.0247 56.2886 -173.8702 -45.9033 -78.3569 50.9571 35.5551 -73.6307 156.5605 -115.3508 118.1198 48.8578 -77.6716 20.9004 -104.4797 -102.2406 132.3793 31.1358 155.8885 165.1016 -70.1457 157.211 -94.4033 27.4968 -63.1454 45.2403 167.1404 -23.1315 104.9003 -60.2381 167.0754 46.7161 55.3631 -51.7359 -169.5504 149.5521 42.4532 -75.3614 -73.2165 179.6845 61.87 43.3979 -62.6837 172.937 -173.9851 -18.9983 -143.1727 124.4219 -5.3918 70.499 -21.9064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0240932481 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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7.840676 3.056644 4.133209 7.691539 2.235083 5.893019 6.716784 3.455214 3.694018 1.702703 2.267977 5.064514 5.337035 5.841345 4.327217 3.748963 4.912295 0.989150 1.577798 0.000000 4.951293 4.877921 5.864488 2.460763 3.892110 3.979706 6.439956 7.354286 3.433543 4.104806 6.466340 3.898269 4.360736 5.221602 0.963621 1.569593 3.505638 2.537534 4.805880 4.547943 5.300088 3.297649 3.844019 3.780503 4.780698 5.660847 4.341985 0.000000 H19O9(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 0 0 0 0 0 143.9946 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Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 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= 312 RedAO= T EigKep= 3.16D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 1.14493575e+00 -2.75929399e-01 -6.01311335e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 1 0.001564743 0.000173339 -0.000595982 -0.001002560 0.000737224 0.002928451 -0.003356531 -0.000735427 -0.001197574 0.001396246 -0.000662270 0.000382455 0.000663506 -0.002152005 -0.000377039 0.002092072 -0.001402621 0.002918878 -0.000016756 -0.002455280 -0.000624235 -0.003047853 0.002439809 -0.000516893 0.000380842 -0.000221312 0.001095489 -0.000796712 0.000858346 -0.001273848 0.002808513 0.002328189 0.001451509 -0.000819300 -0.001020477 0.001007840 0.000358958 0.001008009 0.000901428 -0.000344886 0.000301228 -0.003478818 -0.002529162 -0.000467680 0.003766580 -0.000028626 -0.000672135 -0.002867119 -0.002462957 -0.000164981 -0.001023315 0.002968595 0.002153882 -0.002407113 -0.000282942 0.001253755 -0.000622932 -0.000909514 0.000886178 0.001556485 -0.000126087 -0.001468307 -0.000138199 0.000680175 0.001831727 0.001057619 0.000206987 -0.000840124 -0.000645869 0.001117932 -0.002256764 -0.001763178 0.000478078 0.001138638 -0.002634389 -0.002283119 -0.000373134 0.002101225 -0.000063616 -0.000896783 0.001463469 0.003353971 0.000678977 -0.000464923 0.003766580 0.001619561 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.662040139388 -688.662040497683 -0.000000358295 -688.662040497675 0.000000000009 -688.662040502401 -0.000000004726 -688.662040502540 -0.000000000139 -688.662040502542 -0.000000000002 -688.662040503 6 6.864511948522e+02 -2.810121315777e+03 8.381655323463e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 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) PT19328.500S Tue Aug 1 12:36:13 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.657175 0.380779 0.299641 0.369847 0.414037 0.306126 -0.603544 0.311084 -0.644614 0.498681 0.310190 0.374079 -0.678634 0.313042 -0.714085 0.386758 -0.623251 0.350780 -0.701787 0.471832 0.513159 -0.753509 0.445193 0.311424 -0.731693 0.327514 0.406068 0.318059 1.00000 -19.29977 -19.28310 -19.27069 -19.26967 -19.26507 -19.26162 -19.25975 -19.25070 -19.24793 -1.20617 -1.17092 -1.16682 -1.16015 -1.15400 -1.14838 -1.14392 -1.13494 -1.13074 -0.72016 -0.70858 -0.69306 -0.69129 -0.68316 -0.68175 -0.67656 -0.67109 -0.66468 -0.66090 -0.58356 -0.56908 -0.55936 -0.54431 -0.53213 -0.52983 -0.51623 -0.51032 -0.49762 -0.47532 -0.47219 -0.46799 -0.46273 -0.46229 -0.45860 -0.44560 -0.44158 -0.12574 -0.10609 -0.08959 -0.08354 -0.06836 -0.05731 -0.04895 -0.03282 -0.02296 -0.00715 -0.00558 -0.00008 0.00905 0.01223 0.01592 0.02194 0.02310 0.02711 0.03381 0.04213 0.04986 0.05795 0.06124 0.07238 0.08148 0.08760 0.09238 0.10016 0.10587 0.11093 0.11313 0.11819 0.12531 0.13291 0.13824 0.14424 0.14700 0.15124 0.15546 0.16278 0.16677 0.17608 0.18345 0.18574 0.18946 0.19912 0.21005 0.21507 0.23542 0.26185 0.27398 0.30238 0.32822 0.32996 0.34299 0.36183 0.37298 0.39335 0.39490 0.40345 0.40758 0.41088 0.42203 0.44377 0.45293 0.45859 0.46392 0.47134 0.48765 0.49324 0.51591 0.52726 0.53941 0.55759 0.76957 0.77449 0.79386 0.80259 0.82111 0.83219 0.84458 0.85551 0.86643 0.87137 0.88524 0.88744 0.90638 0.91201 0.92220 0.92496 0.93374 0.93695 0.94487 0.95429 0.95698 0.96338 0.96676 0.96940 0.98210 0.99776 1.02209 1.08255 1.09179 1.11299 1.12050 1.12715 1.15372 1.15845 1.16285 1.17215 1.18607 1.20121 1.21963 1.22930 1.24497 1.24977 1.27066 1.27387 1.28860 1.29981 1.31146 1.32928 1.34725 1.36447 1.37329 1.38513 1.39157 1.40063 1.42263 1.44150 1.45375 1.46684 1.48246 1.49306 1.51149 1.53329 1.55220 1.55562 1.57609 1.59547 1.62835 1.66436 1.68629 1.70385 1.74739 1.78102 1.83378 1.84359 1.88368 1.89775 1.90265 1.90905 1.92061 1.92908 1.93698 1.95428 2.07973 2.11279 2.13279 2.14685 2.16459 2.18984 2.20037 2.20583 2.22275 2.23426 2.25284 2.26859 2.33649 2.34539 2.36091 2.40387 2.42528 2.43467 2.43975 2.49106 2.52505 2.54229 2.55662 2.58892 2.59756 2.62294 2.65518 2.68768 2.71112 2.73840 2.93505 2.93781 2.95605 2.96481 2.97484 2.98979 2.99193 3.00162 3.00571 3.01583 3.01884 3.03454 3.03609 3.04159 3.06051 3.11973 3.14914 3.15506 3.15770 3.16980 3.17607 3.18858 3.19478 3.20812 3.22362 3.24657 3.51674 3.54898 3.56557 3.57195 3.58424 3.59280 3.60631 3.61630 3.61964 3.70971 3.72962 3.73878 3.74447 3.77739 3.78291 3.78831 3.79463 3.80272 3.82067 4.79106 4.82892 4.83583 4.83801 4.86330 4.89161 4.90285 4.91499 4.93675 5.19315 5.20006 5.24893 5.26977 5.28729 5.31582 5.33090 5.35693 5.47727 5.51435 5.52668 5.53367 5.54137 5.54707 5.55581 5.58474 5.63727 5.76110 49.70662 49.74635 49.75186 49.75825 49.76936 49.78557 49.78875 49.81351 49.82170 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.678997 0.383038 0.325333 0.376192 0.399356 0.330278 -0.626694 0.316137 -0.667616 0.495161 0.315759 0.384016 -0.680153 0.317348 -0.711929 0.379718 -0.662812 0.359648 -0.676634 0.468396 0.525164 -0.707702 0.400172 0.315122 -0.728910 0.335369 0.395851 0.319389 1.00000 7.23026014e-01 1.92165915e-01 -2.42706154e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8377 0.4884 -0.6169 1.9991 1.0217 -31.4754 -37.7315 -5.1738 -1.0292 -0.3150 23.7501 -8.7470 -15.0031 -5.1738 -1.0292 -0.3150 149.2350 42.9254 -6.7538 3.0592 -88.9883 -20.1836 -30.7866 -2.0463 19.1566 10.4394 -640.5943 -558.6682 -298.0293 -260.1170 43.1193 15.9440 -26.2484 -38.2739 7.8823 -192.8581 -269.4267 -170.5387 51.6440 -14.4452 -14.8113 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.6620405 5.193E-9 5.962E-6 -9.9262132,15.3591889,-5.4329757,-5.3966599,0.477445,-6.5848606 C01 [X(H19O9)] 0.141556 0.6326716 -0.4452967 -0.000010609 -0.000004370 0.000008218 0.000004206 0.000001576 -0.000007760 0.000002255 0.000001633 -0.000002612 0.000011817 0.000019570 -0.000005483 -0.000003525 -0.000000197 -0.000003113 0.000000590 0.000000769 -0.000003331 0.000005502 -0.000008316 0.000001515 -0.000000454 0.000001905 -0.000001346 -0.000003863 -0.000024256 -0.000001420 0.000002005 -0.000004593 0.000005601 -0.000003211 0.000005882 -0.000001110 -0.000004463 0.000005249 -0.000000674 0.000003618 -0.000001323 0.000003868 -0.000005225 0.000002217 -0.000001012 -0.000010236 0.000000750 -0.000000318 0.000003709 -0.000000984 -0.000002181 0.000012842 -0.000007361 0.000004987 -0.000009608 0.000006511 0.000003872 0.000001492 0.000004991 0.000007751 0.000002785 -0.000001231 -0.000009283 -0.000007062 -0.000001945 -0.000003128 0.000005025 0.000002087 0.000008513 0.000004776 0.000001573 -0.000002491 -0.000001617 -0.000000094 -0.000002084 0.000005012 0.000006985 0.000001461 0.000000461 -0.000005888 0.000000745 -0.000008959 0.000005463 0.000000690 0.000002737 -0.000006601 0.000000126 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.513,-1.998,-.4945;-1.5414,-1.8868,.4777;-2.232,-2.5877,-.7404;.8769,.4569,1.0334;.4397,-.0282,-2.5191;1.7697,-2.9283,3.0502;-.8545,4.6398,-.6859;-1.6457,5.1894,-.6654;.016,.8828,1.2275;-.5539,1.5345,.1436;-.1057,5.212,-.4865;-.5321,.1919,1.6589;.2089,.9072,-2.7082;-.0729,.965,-3.6267;2.1906,-.672,.4727;1.8541,-1.0353,-.3774;1.2284,-2.4783,2.3952;1.8137,-1.939,1.8345;-.9644,2.0152,-.7201;-.5509,1.6273,-1.5623;-.8856,3.0075,-.6908;.7946,-1.5824,-1.7121;-.0684,-1.8489,-1.2928;1.107,-2.3398,-2.22;-1.1878,-1.4025,2.1827;-1.8203,-1.4772,2.9053;-.3705,-1.8947,2.4436;3.0866,-.354,.3158; Gaussian 16 GINC-BELVIS12 LAMSABHI Optimization basicity/ CONF59 gas EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.513,-1.998,-.4945;-1.5414,-1.8868,.4777;-2.232,-2.5877,-.7404;.8769,.4569,1.0334;.4397,-.0282,-2.5191;1.7697,-2.9283,3.0502;-.8545,4.6398,-.6859;-1.6457,5.1894,-.6654;.016,.8828,1.2275;-.5539,1.5345,.1436;-.1057,5.212,-.4865;-.5321,.1919,1.6589;.2089,.9072,-2.7082;-.0729,.965,-3.6267;2.1906,-.672,.4727;1.8541,-1.0353,-.3774;1.2284,-2.4783,2.3952;1.8137,-1.939,1.8345;-.9644,2.0152,-.7201;-.5509,1.6273,-1.5623;-.8856,3.0075,-.6908;.7946,-1.5824,-1.7121;-.0684,-1.8489,-1.2928;1.107,-2.3398,-2.22;-1.1878,-1.4025,2.1827;-1.8203,-1.4772,2.9053;-.3705,-1.8947,2.4436;3.0866,-.354,.3158; Optimization basicity/ CONF59 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 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 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicity/gas/CONF59/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 4 4 5 5 6 7 7 7 9 9 10 12 13 13 15 15 15 16 17 17 19 19 22 22 25 25 2 3 23 25 9 15 13 22 17 8 11 21 10 12 19 25 14 20 16 18 28 22 18 27 20 21 23 24 26 27 0.979 0.9619 1.6572 1.8074 0.9799 1.8207 0.9818 1.7869 0.9615 0.9636 0.9632 1.6327 1.3872 0.9818 1.0703 1.8017 0.9625 1.5521 0.9838 1.8978 0.9636 1.7898 0.9735 1.7027 1.0152 0.9958 0.9958 0.9639 0.9633 0.9891 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 3 9 8 8 11 4 4 10 9 5 5 14 4 4 4 16 16 18 6 6 18 15 10 10 20 5 5 5 16 16 23 2 2 2 12 12 26 1 1 1 4 7 7 7 9 9 9 12 13 13 13 15 15 15 15 15 15 17 17 17 18 19 19 19 22 22 22 22 22 22 25 25 25 25 25 25 3 23 23 15 11 21 21 10 12 12 25 14 20 20 16 18 28 18 28 28 18 27 27 17 20 21 21 16 23 24 23 24 24 12 26 27 26 27 27 107.5685 119.5726 125.7032 164.6805 107.1659 123.6846 127.5416 114.2289 105.7566 116.3985 162.4903 108.0463 114.512 122.2351 104.3729 92.8502 121.0915 107.7948 107.4051 121.4597 108.2428 132.0403 113.0253 154.4814 109.9747 113.1687 111.8969 100.8625 104.5227 120.6487 106.3158 116.1838 107.0093 91.9559 123.9471 106.0906 121.7209 102.4917 107.8194 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 1 13 9 15 13 7 1 17 1 13 9 15 13 7 1 17 2 5 10 16 20 21 23 27 2 5 10 16 20 21 23 27 25 22 19 22 19 19 22 25 25 22 19 22 19 19 22 25 7 4 1 7 1 14 4 4 7 4 1 7 1 14 4 4 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 169.492 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 164.5845 179.0062 170.8631 175.3629 179.589 170.7986 162.488 191.9943 176.5596 182.2885 193.5595 172.9014 184.5061 185.6174 170.0404 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2 2 2 3 3 3 3 3 3 23 23 23 15 15 9 9 9 8 8 11 11 4 4 12 12 5 5 14 14 14 14 14 20 20 20 4 10 9 9 9 4 4 4 18 18 18 28 28 28 4 16 28 6 27 6 6 6 18 18 18 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 7 7 7 7 9 9 9 9 13 13 13 13 13 13 13 13 13 13 9 9 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 22 22 22 22 22 22 25 25 25 25 25 25 9 9 15 15 15 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 12 12 25 25 25 22 22 22 22 22 22 22 22 22 18 18 18 18 18 25 25 25 25 25 25 5 16 24 5 16 24 12 26 27 12 26 27 10 12 16 18 28 10 20 10 20 20 21 20 21 10 21 10 21 16 23 24 16 23 24 25 25 2 26 27 5 23 24 5 23 24 5 23 24 17 17 17 15 15 2 12 26 2 12 26 -107.6346 -4.0018 122.4452 102.1664 -154.2008 -27.7538 -149.7834 -19.9422 108.0247 56.2886 -173.8702 -45.9033 -78.3569 50.9571 35.5551 -73.6307 156.5605 -115.3508 118.1198 48.8578 -77.6716 20.9004 -104.4797 -102.2406 132.3793 31.1358 155.8885 165.1016 -70.1457 157.211 -94.4033 27.4968 -63.1454 45.2403 167.1404 -23.1315 104.9003 -60.2381 167.0754 46.7161 55.3631 -51.7359 -169.5504 149.5521 42.4532 -75.3614 -73.2165 179.6845 61.87 43.3979 -62.6837 172.937 -173.9851 -18.9983 -143.1727 124.4219 -5.3918 70.499 -21.9064 -151.7201 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00023 0.00031 0.00036 0.00045 0.00047 0.00053 0.00061 0.00126 0.00140 0.00217 0.00315 0.00334 0.00382 0.00411 0.00465 0.00518 0.00607 0.00735 0.00760 0.00790 0.00863 0.00928 0.00973 0.01041 0.01108 0.01209 0.01226 0.01355 0.01423 0.01466 0.01515 0.01565 0.01650 0.01725 0.01746 0.01872 0.01926 0.01990 0.02017 0.02118 0.02208 0.02313 0.02326 0.02482 0.02624 0.02653 0.03239 0.04091 0.04296 0.04473 0.04859 0.05795 0.06114 0.06594 0.07099 0.07717 0.07891 0.08198 0.10332 0.28588 0.35588 0.39942 0.40140 0.43263 0.43575 0.44092 0.44911 0.46162 0.46919 0.48386 0.53343 0.53451 0.53491 0.53630 0.53893 0.53925 0.54123 0.54253 Angle between quadratic step and forces= 71.39 degrees. 1 2 0.00098755 0.00000084 0.00000138 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 1.84995 1.81766 3.13169 3.41542 1.85167 3.44055 1.85541 3.37669 1.81706 1.82086 1.82022 3.08528 2.62145 1.85537 2.02254 3.40477 1.81887 2.93302 1.85915 3.58633 1.82098 3.38220 1.83973 3.21764 1.91848 1.88181 1.88170 1.82157 1.82030 1.86922 1.87743 2.08694 2.19393 2.87422 1.87040 2.15870 2.22602 1.99367 1.84580 2.03154 2.83599 1.88576 1.99861 2.13341 1.82165 1.62054 2.11344 1.88137 1.87457 2.11987 1.88919 2.30454 1.97266 2.69621 1.91942 1.97517 1.95297 1.76038 1.82427 2.10572 1.85556 2.02779 1.86766 1.60493 2.16329 1.85163 2.12443 1.78882 1.88180 2.95819 2.87254 3.12425 2.98212 3.06066 3.13442 2.98100 2.83595 3.35093 3.08155 3.18153 3.37825 3.01770 3.22024 3.23964 2.96776 -1.87858 -0.06985 2.13707 1.78314 -2.69131 -0.48440 -2.61421 -0.34806 1.88539 0.98242 -3.03461 -0.80116 -1.36759 0.88937 0.62055 -1.28510 2.73250 -2.01325 2.06158 0.85273 -1.35562 0.36478 -1.82351 -1.78444 2.31045 0.54342 2.72077 2.88157 -1.22427 2.74385 -1.64765 0.47991 -1.10210 0.78959 2.91715 -0.40372 1.83086 -1.05135 2.91602 0.81535 0.96627 -0.90296 -2.95921 2.61018 0.74095 -1.31530 -1.27787 3.13609 1.07983 0.75744 -1.09404 3.01832 -3.03661 -0.33158 -2.49883 2.17157 -0.09410 1.23044 -0.38234 -2.64801 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 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 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00000 0.00022 0.00028 -0.00002 0.00020 -0.00001 0.00032 -0.00001 0.00000 -0.00000 0.00009 -0.00022 0.00000 0.00006 -0.00040 0.00001 -0.00021 0.00000 -0.00021 0.00000 -0.00008 0.00000 0.00022 0.00005 -0.00003 -0.00002 0.00001 0.00000 -0.00003 0.00002 -0.00018 0.00003 -0.00085 -0.00003 -0.00002 0.00045 0.00028 0.00025 0.00003 0.00053 -0.00002 -0.00012 -0.00044 -0.00009 0.00004 0.00061 0.00042 -0.00003 -0.00085 0.00001 0.00045 -0.00054 0.00080 0.00012 0.00018 0.00003 0.00120 -0.00044 -0.00055 -0.00012 -0.00007 -0.00004 0.00003 -0.00032 0.00008 0.00029 0.00002 -0.00004 0.00016 0.00015 -0.00015 -0.00016 0.00005 -0.00010 0.00004 -0.00029 -0.00018 -0.00013 -0.00016 0.00000 0.00022 0.00008 0.00011 -0.00013 -0.00005 0.00109 0.00097 0.00024 0.00138 0.00126 -0.00117 -0.00093 -0.00121 -0.00084 -0.00061 -0.00088 -0.00253 -0.00208 0.00265 0.00221 0.00294 -0.00048 -0.00083 0.00157 0.00121 0.00116 0.00081 0.00055 0.00021 -0.00135 -0.00093 -0.00221 -0.00179 0.00238 0.00251 0.00162 0.00131 0.00144 0.00055 -0.00108 -0.00046 0.00102 0.00124 0.00111 -0.00129 -0.00109 -0.00096 -0.00124 -0.00105 -0.00091 -0.00200 -0.00180 -0.00166 0.00055 0.00057 0.00089 -0.00021 -0.00019 -0.00055 -0.00055 -0.00088 -0.00015 -0.00015 -0.00048 -0.00002 -0.00000 0.00022 0.00028 -0.00002 0.00020 -0.00001 0.00032 -0.00001 0.00000 -0.00000 0.00009 -0.00022 0.00000 0.00006 -0.00040 0.00001 -0.00021 0.00000 -0.00021 0.00000 -0.00008 0.00000 0.00022 0.00005 -0.00003 -0.00002 0.00001 0.00000 -0.00003 0.00002 -0.00018 0.00003 -0.00085 -0.00003 -0.00002 0.00045 0.00028 0.00025 0.00003 0.00053 -0.00002 -0.00013 -0.00044 -0.00009 0.00004 0.00061 0.00042 -0.00003 -0.00085 0.00001 0.00045 -0.00054 0.00080 0.00012 0.00018 0.00003 0.00120 -0.00044 -0.00055 -0.00012 -0.00007 -0.00004 0.00003 -0.00032 0.00008 0.00029 0.00002 -0.00004 0.00016 0.00015 -0.00015 -0.00016 0.00005 -0.00010 0.00004 -0.00029 -0.00018 -0.00013 -0.00016 0.00000 0.00022 0.00008 0.00011 -0.00013 -0.00005 0.00109 0.00097 0.00024 0.00138 0.00126 -0.00117 -0.00093 -0.00121 -0.00084 -0.00061 -0.00088 -0.00253 -0.00208 0.00265 0.00221 0.00294 -0.00048 -0.00083 0.00157 0.00121 0.00116 0.00081 0.00055 0.00021 -0.00135 -0.00093 -0.00221 -0.00179 0.00238 0.00251 0.00162 0.00131 0.00144 0.00055 -0.00108 -0.00046 0.00102 0.00124 0.00111 -0.00129 -0.00109 -0.00096 -0.00124 -0.00105 -0.00091 -0.00200 -0.00180 -0.00166 0.00055 0.00057 0.00089 -0.00021 -0.00019 -0.00055 -0.00055 -0.00088 -0.00015 -0.00015 -0.00048 1.84992 1.81765 3.13191 3.41570 1.85164 3.44074 1.85540 3.37702 1.81705 1.82086 1.82022 3.08537 2.62123 1.85538 2.02260 3.40437 1.81888 2.93281 1.85915 3.58612 1.82098 3.38212 1.83973 3.21786 1.91853 1.88177 1.88168 1.82158 1.82031 1.86920 1.87744 2.08676 2.19397 2.87336 1.87037 2.15868 2.22647 1.99395 1.84605 2.03157 2.83652 1.88575 1.99849 2.13297 1.82156 1.62058 2.11405 1.88180 1.87454 2.11902 1.88921 2.30499 1.97213 2.69701 1.91954 1.97535 1.95300 1.76159 1.82383 2.10517 1.85544 2.02772 1.86762 1.60496 2.16297 1.85171 2.12472 1.78883 1.88176 2.95835 2.87270 3.12410 2.98197 3.06071 3.13431 2.98104 2.83566 3.35075 3.08142 3.18138 3.37825 3.01792 3.22031 3.23974 2.96764 -1.87863 -0.06876 2.13804 1.78338 -2.68994 -0.48314 -2.61538 -0.34899 1.88418 0.98158 -3.03522 -0.80204 -1.37011 0.88729 0.62320 -1.28289 2.73543 -2.01373 2.06075 0.85430 -1.35441 0.36594 -1.82270 -1.78388 2.31067 0.54207 2.71984 2.87935 -1.22606 2.74623 -1.64514 0.48153 -1.10078 0.79103 2.91770 -0.40480 1.83039 -1.05033 2.91726 0.81646 0.96498 -0.90406 -2.96017 2.60893 0.73990 -1.31621 -1.27987 3.13429 1.07817 0.75798 -1.09347 3.01921 -3.03683 -0.33177 -2.49938 2.17102 -0.09498 1.23029 -0.38249 -2.64850 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000003 0.006865 0.000987 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.236386e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 596.8662404627 28 28 28 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) -0.0236923867 0.000000 0.978950 0.000000 0.961863 1.565877 0.000000 3.751301 3.413190 4.699022 0.000000 3.434001 4.044799 4.105217 3.611984 0.000000 4.919920 4.320332 5.522482 4.040311 6.418401 0.000000 6.673171 6.665079 7.357817 4.842528 5.179356 8.838581 0.000000 7.190656 7.168720 7.799501 5.625404 5.916754 9.558581 0.963559 0.000000 3.688129 3.264787 4.579381 0.979859 3.878957 4.574078 4.305075 4.989034 0.000000 3.715619 3.576668 4.537628 2.000032 3.243356 5.810686 3.228186 3.899261 1.387213 0.000000 7.346039 7.306425 8.088274 5.087791 5.646967 9.071272 0.963221 1.550513 4.657632 3.757831 0.000000 3.224120 2.595199 4.046303 1.564157 4.295188 4.119338 5.038495 5.622962 0.981822 2.024711 5.475911 0.000000 4.038040 4.584797 4.695149 3.827296 0.981842 7.092642 4.376371 5.094040 3.940463 3.017960 4.854471 4.486914 0.000000 4.545757 5.209183 5.060990 4.782928 1.573511 7.945620 4.771111 5.393363 4.855682 3.843286 5.281964 5.361555 0.962503 0.000000 4.050956 3.924751 4.969993 1.820659 3.525793 3.451213 6.231429 7.097081 2.777792 3.536923 6.388609 3.092944 4.066879 4.960714 0.000000 3.503990 3.603613 4.386127 2.274195 2.757099 3.916472 6.295889 7.146867 3.103777 3.560069 6.548323 3.368440 3.451460 4.274616 0.983818 0.000000 4.011915 3.420212 4.670944 3.254743 5.547500 0.961545 8.031089 8.741852 3.759036 4.934446 8.320031 3.281888 6.208459 7.057758 2.807871 3.187625 0.000000 4.061291 3.619405 4.839236 2.694453 4.948998 1.567940 7.533451 8.308494 3.400468 4.531063 7.759350 3.173996 5.595729 6.466589 1.897803 2.389719 0.973541 0.000000 4.056827 4.122346 4.774292 2.982144 3.063229 6.791775 2.627136 3.246917 2.456942 1.070283 3.318312 3.028410 2.560610 3.216517 4.312569 4.167366 5.891048 5.466242 0.000000 3.899799 4.182292 4.611647 3.185212 2.153480 6.885684 3.152070 3.832934 2.942484 1.708369 3.769029 3.526574 1.552087 2.220146 4.116315 3.778529 5.973481 5.463310 1.015216 0.000000 5.048465 5.074426 5.755077 3.547466 3.783427 7.501916 1.632659 2.310636 3.001146 1.725050 2.347312 3.684277 3.111075 3.667645 4.935167 4.893690 6.639697 6.175068 0.995810 1.666239 0.000000 2.641987 3.216319 3.333891 3.420979 1.786868 5.043889 6.518335 7.273767 3.914669 3.870069 6.962491 4.033821 2.744745 3.302669 2.747915 1.789781 4.226104 3.707224 4.125652 3.483537 4.993315 0.000000 1.657217 2.303484 2.352029 3.409030 2.253172 4.837916 6.564244 7.240049 3.717718 3.707629 7.106823 3.618364 3.110644 3.655758 3.099269 2.279515 3.959692 3.651096 4.007730 3.519794 4.961276 0.995755 0.000000 3.155725 3.807492 3.660549 4.296369 2.424492 5.344144 7.410494 8.165908 4.843611 4.832757 7.842472 4.913431 3.404096 3.780524 3.347578 2.378027 4.618822 4.135027 5.050372 4.349577 5.907786 0.963935 1.575519 0.000000 2.761818 1.807362 3.322596 3.006826 5.161809 3.439109 6.696945 7.195384 2.753945 3.631201 7.214268 1.801727 5.586238 6.371551 3.856316 3.992780 2.653372 3.068921 4.489606 4.858958 5.272171 4.373949 3.678545 5.052570 0.000000 3.453166 2.477668 3.833281 3.810505 6.052439 3.874875 7.158804 7.564696 3.428902 4.278059 7.693475 2.449310 6.427676 7.189247 4.759563 4.947046 3.249114 3.816563 5.106240 5.586480 5.823973 5.307465 4.564207 5.965088 0.963262 0.000000 3.154126 2.288219 3.752828 3.012422 5.363676 2.452858 7.261409 7.840676 3.056644 4.133209 7.691539 2.235083 5.893019 6.716784 3.455214 3.694018 1.702703 2.267977 5.064514 5.337035 5.841345 4.327217 3.748963 4.912295 0.989150 1.577798 0.000000 4.951293 4.877921 5.864488 2.460763 3.892110 3.979706 6.439956 7.354286 3.433543 4.104806 6.466340 3.898269 4.360736 5.221602 0.963621 1.569593 3.505638 2.537534 4.805880 4.547943 5.300088 3.297649 3.844019 3.780503 4.780698 5.660847 4.341985 0.000000 H19O9(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 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3328,.902,2.0075;-1.6296,-.0247,1.9002;-1.6279,1.2031,2.8721;-.2031,-.928,-1.0661;.9085,2.3797,-.1337;-4.2189,-1.2954,-1.3163;4.5536,-1.2984,-.2375;5.1787,-1.6826,.3871;.2525,-1.4365,-.3633;1.3846,-.8164,.145;4.8468,-1.545,-1.1212;-.4434,-1.6754,.2868;1.8634,2.1515,-.1205;2.3449,2.9038,.2381;-1.2171,.2678,-1.9918;-1.1298,1.1062,-1.4846;-3.4491,-.9812,-.8333;-2.8421,-.5607,-1.4677;2.2442,-.2989,.5175;2.1707,.6916,.3077;3.1038,-.6842,.1944;-.8762,2.3076,-.1824;-1.1312,1.8565,.6679;-1.3992,3.1152,-.241;-1.9645,-1.6784,1.2524;-2.2152,-2.4301,1.8001;-2.6593,-1.5651,.5575;-1.0302,.4688,-2.9155; 0.9148758 0.4537480 0.4028198 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= 312 RedAO= T EigKep= 3.16D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.662040502557 -688.662040503 1 6.864511914588e+02 -2.810121301498e+03 8.381655214607e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 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= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8555 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818864. 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= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.38D-14 1.15D-09 XBig12= 3.55D+01 1.30D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.38D-14 1.15D-09 XBig12= 1.18D+00 1.87D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 8.98D-03 9.14D-03. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.65D-05 5.91D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 3.47D-08 2.43D-05. 50 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 2.40D-11 3.63D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 1.46D-14 1.48D-08. InvSVY: IOpt=1 It= 1 EMax= 1.51D-14 Solved reduced A of dimension 473 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 76.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 81.550 1.166 75.426 0.710 -1.372 71.285 88.878 1.046 87.647 0.804 -1.808 86.594 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7342.300S Tue Aug 1 12:51:32 2023 -19.29977 -19.28310 -19.27069 -19.26967 -19.26507 -19.26162 -19.25975 -19.25070 -19.24793 -1.20617 -1.17092 -1.16682 -1.16015 -1.15400 -1.14838 -1.14392 -1.13494 -1.13074 -0.72016 -0.70858 -0.69306 -0.69129 -0.68316 -0.68175 -0.67656 -0.67109 -0.66468 -0.66090 -0.58356 -0.56908 -0.55936 -0.54431 -0.53213 -0.52983 -0.51623 -0.51031 -0.49762 -0.47532 -0.47219 -0.46799 -0.46273 -0.46229 -0.45860 -0.44560 -0.44158 -0.12574 -0.10609 -0.08959 -0.08354 -0.06836 -0.05731 -0.04895 -0.03282 -0.02296 -0.00715 -0.00558 -0.00008 0.00905 0.01223 0.01592 0.02194 0.02310 0.02711 0.03381 0.04213 0.04986 0.05795 0.06124 0.07238 0.08148 0.08760 0.09238 0.10016 0.10588 0.11093 0.11313 0.11819 0.12531 0.13291 0.13824 0.14424 0.14700 0.15124 0.15546 0.16278 0.16677 0.17608 0.18345 0.18574 0.18946 0.19912 0.21005 0.21507 0.23542 0.26185 0.27398 0.30238 0.32822 0.32996 0.34299 0.36183 0.37298 0.39335 0.39490 0.40345 0.40758 0.41088 0.42203 0.44377 0.45293 0.45859 0.46392 0.47134 0.48765 0.49324 0.51591 0.52726 0.53941 0.55759 0.76957 0.77449 0.79386 0.80259 0.82111 0.83219 0.84458 0.85551 0.86643 0.87137 0.88524 0.88744 0.90638 0.91201 0.92220 0.92496 0.93374 0.93695 0.94487 0.95429 0.95698 0.96338 0.96676 0.96940 0.98210 0.99776 1.02209 1.08255 1.09179 1.11299 1.12050 1.12715 1.15372 1.15845 1.16285 1.17215 1.18607 1.20121 1.21963 1.22930 1.24497 1.24977 1.27066 1.27387 1.28860 1.29981 1.31146 1.32928 1.34725 1.36447 1.37329 1.38513 1.39157 1.40063 1.42263 1.44150 1.45375 1.46684 1.48246 1.49306 1.51149 1.53329 1.55220 1.55562 1.57609 1.59547 1.62835 1.66436 1.68629 1.70385 1.74739 1.78102 1.83378 1.84359 1.88368 1.89775 1.90265 1.90905 1.92061 1.92908 1.93698 1.95428 2.07973 2.11279 2.13279 2.14685 2.16459 2.18984 2.20037 2.20583 2.22275 2.23426 2.25284 2.26859 2.33649 2.34539 2.36091 2.40387 2.42528 2.43467 2.43975 2.49106 2.52505 2.54229 2.55662 2.58892 2.59756 2.62294 2.65518 2.68768 2.71112 2.73840 2.93505 2.93781 2.95605 2.96481 2.97484 2.98979 2.99193 3.00162 3.00571 3.01583 3.01884 3.03454 3.03609 3.04159 3.06051 3.11973 3.14914 3.15506 3.15770 3.16980 3.17607 3.18858 3.19478 3.20812 3.22362 3.24657 3.51674 3.54898 3.56557 3.57195 3.58424 3.59280 3.60631 3.61630 3.61964 3.70971 3.72962 3.73878 3.74447 3.77739 3.78291 3.78831 3.79463 3.80272 3.82067 4.79106 4.82892 4.83583 4.83801 4.86330 4.89161 4.90285 4.91499 4.93675 5.19315 5.20006 5.24893 5.26977 5.28729 5.31582 5.33090 5.35693 5.47727 5.51435 5.52668 5.53367 5.54137 5.54707 5.55581 5.58474 5.63727 5.76110 49.70662 49.74635 49.75186 49.75825 49.76936 49.78557 49.78875 49.81351 49.82170 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.678997 0.383038 0.325333 0.376192 0.399356 0.330278 -0.626694 0.316137 -0.667616 0.495161 0.315759 0.384016 -0.680153 0.317348 -0.711929 0.379718 -0.662812 0.359648 -0.676634 0.468396 0.525164 -0.707702 0.400172 0.315122 -0.728910 0.335369 0.395851 0.319389 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 19 22 25 O O O O O O O O O 0.029373 0.005202 0.092592 0.036552 -0.012822 0.027114 0.812087 0.007592 0.002309 1.00000 7.23026052e-01 1.92166052e-01 -2.42706407e-01 8.15503100e+01 1.16590153e+00 7.54261341e+01 7.10185934e-01 -1.37181173e+00 7.12853983e+01 -2.2590 -0.0008 0.0007 0.0009 0.0166 1.7693 21.5069 38.0068 42.8539 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.5066 38.0067 42.8537 48.0453 58.2356 66.4065 74.8357 88.0650 92.9521 95.7301 105.5206 174.7651 179.9752 190.2850 194.9400 198.2825 202.6841 221.7603 237.5268 252.3416 259.2328 269.7332 289.0532 314.5895 339.2186 346.8877 353.7194 387.8865 416.7446 435.4545 442.4981 470.9568 509.3850 547.1365 553.5205 584.2088 598.7328 663.1553 715.6795 729.4898 749.5386 795.9452 824.3523 879.2757 896.1095 923.8863 985.3719 1042.6128 1365.0314 1629.1455 1632.8338 1641.5714 1651.8743 1656.9205 1660.6202 1665.1481 1683.0665 1709.9809 1797.3774 2071.9911 2898.4900 3220.7497 3245.9829 3349.2905 3436.0999 3491.8071 3510.3921 3539.4429 3564.6911 3650.4156 3813.5666 3852.8615 3860.2713 3864.2491 3874.8358 3883.5796 3892.4529 3909.3696 4.5362 5.0593 4.3774 5.2488 5.3174 6.1456 4.9218 1.6916 2.7313 2.9055 5.7625 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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) 0 1-A -688.6620405 1.281E-9 5.962E-6 0.2367773 0.2594501 -688.4025904 -688.4016462 -688.4774982 -9.9262112,15.3591877,-5.4329765,-5.396659,0.4774439,-6.5848608 C01 [X(H19O9)] 0.1415563 0.6326716 -0.4452968 -0.7407312 0.0006509 0.0727951 0.0383012 -0.5945227 -0.0384261 0.0129805 -0.057763 -0.8605369 0.2493535 -0.0054023 0.1061684 -0.0132817 0.321992 0.1231286 0.1088772 0.1242457 0.7649984 0.2762219 -0.0469858 0.0327263 -0.0469459 0.3167531 -0.0055275 0.0700946 0.0247032 0.2874355 0.6174278 -0.2281024 -0.0749427 -0.1663248 0.3931009 0.0814466 -0.1053292 0.118037 0.3102938 0.3271771 -0.1213653 0.0416429 -0.1074936 0.7507139 -0.2585338 0.0473924 -0.2478016 0.334817 0.2137329 0.0272092 -0.0330467 -0.0129089 0.363501 0.0068682 0.0000923 0.0168896 0.3285333 -0.5187961 0.0033602 0.0146368 0.0318432 -0.8308291 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0.000001469 0.000000470 -0.000005889 0.000000738 -0.000008985 0.000005475 0.000000688 0.000002737 -0.000006601 0.000000126 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.513,-1.998,-.4945;-1.5414,-1.8868,.4777;-2.232,-2.5877,-.7404;.8769,.4569,1.0334;.4397,-.0282,-2.5191;1.7697,-2.9283,3.0502;-.8545,4.6398,-.6859;-1.6457,5.1894,-.6654;.016,.8828,1.2275;-.5539,1.5345,.1436;-.1057,5.212,-.4865;-.5321,.1919,1.6589;.2089,.9072,-2.7082;-.0729,.965,-3.6267;2.1906,-.672,.4727;1.8541,-1.0353,-.3774;1.2284,-2.4783,2.3952;1.8137,-1.939,1.8345;-.9644,2.0152,-.7201;-.5509,1.6273,-1.5623;-.8856,3.0075,-.6908;.7946,-1.5824,-1.7121;-.0684,-1.8489,-1.2928;1.107,-2.3398,-2.22;-1.1878,-1.4025,2.1827;-1.8203,-1.4772,2.9053;-.3705,-1.8947,2.4436;3.0866,-.354,.3158; Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.513,-1.998,-.4945;-1.5414,-1.8868,.4777;-2.232,-2.5877,-.7404;.8769,.4569,1.0334;.4397,-.0282,-2.5191;1.7697,-2.9283,3.0502;-.8545,4.6398,-.6859;-1.6457,5.1894,-.6654;.016,.8828,1.2275;-.5539,1.5345,.1436;-.1057,5.212,-.4865;-.5321,.1919,1.6589;.2089,.9072,-2.7082;-.0729,.965,-3.6267;2.1906,-.672,.4727;1.8541,-1.0353,-.3774;1.2284,-2.4783,2.3952;1.8137,-1.939,1.8345;-.9644,2.0152,-.7201;-.5509,1.6273,-1.5623;-.8856,3.0075,-.6908;.7946,-1.5824,-1.7121;-.0684,-1.8489,-1.2928;1.107,-2.3398,-2.22;-1.1878,-1.4025,2.1827;-1.8203,-1.4772,2.9053;-.3705,-1.8947,2.4436;3.0866,-.354,.3158; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF59 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 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 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 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 321 A 312 A 312 476 321 45 45 596.8662404627 28 28 28 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) -0.0236923867 0.000000 0.978950 0.000000 0.961863 1.565877 0.000000 3.751301 3.413190 4.699022 0.000000 3.434001 4.044799 4.105217 3.611984 0.000000 4.919920 4.320332 5.522482 4.040311 6.418401 0.000000 6.673171 6.665079 7.357817 4.842528 5.179356 8.838581 0.000000 7.190656 7.168720 7.799501 5.625404 5.916754 9.558581 0.963559 0.000000 3.688129 3.264787 4.579381 0.979859 3.878957 4.574078 4.305075 4.989034 0.000000 3.715619 3.576668 4.537628 2.000032 3.243356 5.810686 3.228186 3.899261 1.387213 0.000000 7.346039 7.306425 8.088274 5.087791 5.646967 9.071272 0.963221 1.550513 4.657632 3.757831 0.000000 3.224120 2.595199 4.046303 1.564157 4.295188 4.119338 5.038495 5.622962 0.981822 2.024711 5.475911 0.000000 4.038040 4.584797 4.695149 3.827296 0.981842 7.092642 4.376371 5.094040 3.940463 3.017960 4.854471 4.486914 0.000000 4.545757 5.209183 5.060990 4.782928 1.573511 7.945620 4.771111 5.393363 4.855682 3.843286 5.281964 5.361555 0.962503 0.000000 4.050956 3.924751 4.969993 1.820659 3.525793 3.451213 6.231429 7.097081 2.777792 3.536923 6.388609 3.092944 4.066879 4.960714 0.000000 3.503990 3.603613 4.386127 2.274195 2.757099 3.916472 6.295889 7.146867 3.103777 3.560069 6.548323 3.368440 3.451460 4.274616 0.983818 0.000000 4.011915 3.420212 4.670944 3.254743 5.547500 0.961545 8.031089 8.741852 3.759036 4.934446 8.320031 3.281888 6.208459 7.057758 2.807871 3.187625 0.000000 4.061291 3.619405 4.839236 2.694453 4.948998 1.567940 7.533451 8.308494 3.400468 4.531063 7.759350 3.173996 5.595729 6.466589 1.897803 2.389719 0.973541 0.000000 4.056827 4.122346 4.774292 2.982144 3.063229 6.791775 2.627136 3.246917 2.456942 1.070283 3.318312 3.028410 2.560610 3.216517 4.312569 4.167366 5.891048 5.466242 0.000000 3.899799 4.182292 4.611647 3.185212 2.153480 6.885684 3.152070 3.832934 2.942484 1.708369 3.769029 3.526574 1.552087 2.220146 4.116315 3.778529 5.973481 5.463310 1.015216 0.000000 5.048465 5.074426 5.755077 3.547466 3.783427 7.501916 1.632659 2.310636 3.001146 1.725050 2.347312 3.684277 3.111075 3.667645 4.935167 4.893690 6.639697 6.175068 0.995810 1.666239 0.000000 2.641987 3.216319 3.333891 3.420979 1.786868 5.043889 6.518335 7.273767 3.914669 3.870069 6.962491 4.033821 2.744745 3.302669 2.747915 1.789781 4.226104 3.707224 4.125652 3.483537 4.993315 0.000000 1.657217 2.303484 2.352029 3.409030 2.253172 4.837916 6.564244 7.240049 3.717718 3.707629 7.106823 3.618364 3.110644 3.655758 3.099269 2.279515 3.959692 3.651096 4.007730 3.519794 4.961276 0.995755 0.000000 3.155725 3.807492 3.660549 4.296369 2.424492 5.344144 7.410494 8.165908 4.843611 4.832757 7.842472 4.913431 3.404096 3.780524 3.347578 2.378027 4.618822 4.135027 5.050372 4.349577 5.907786 0.963935 1.575519 0.000000 2.761818 1.807362 3.322596 3.006826 5.161809 3.439109 6.696945 7.195384 2.753945 3.631201 7.214268 1.801727 5.586238 6.371551 3.856316 3.992780 2.653372 3.068921 4.489606 4.858958 5.272171 4.373949 3.678545 5.052570 0.000000 3.453166 2.477668 3.833281 3.810505 6.052439 3.874875 7.158804 7.564696 3.428902 4.278059 7.693475 2.449310 6.427676 7.189247 4.759563 4.947046 3.249114 3.816563 5.106240 5.586480 5.823973 5.307465 4.564207 5.965088 0.963262 0.000000 3.154126 2.288219 3.752828 3.012422 5.363676 2.452858 7.261409 7.840676 3.056644 4.133209 7.691539 2.235083 5.893019 6.716784 3.455214 3.694018 1.702703 2.267977 5.064514 5.337035 5.841345 4.327217 3.748963 4.912295 0.989150 1.577798 0.000000 4.951293 4.877921 5.864488 2.460763 3.892110 3.979706 6.439956 7.354286 3.433543 4.104806 6.466340 3.898269 4.360736 5.221602 0.963621 1.569593 3.505638 2.537534 4.805880 4.547943 5.300088 3.297649 3.844019 3.780503 4.780698 5.660847 4.341985 0.000000 H19O9(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 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3328,.902,2.0075;-1.6296,-.0247,1.9002;-1.6279,1.2031,2.8721;-.2031,-.928,-1.0661;.9085,2.3797,-.1337;-4.2189,-1.2954,-1.3163;4.5536,-1.2984,-.2375;5.1787,-1.6826,.3871;.2525,-1.4365,-.3633;1.3846,-.8164,.145;4.8468,-1.545,-1.1212;-.4434,-1.6754,.2868;1.8634,2.1515,-.1205;2.3449,2.9038,.2381;-1.2171,.2678,-1.9918;-1.1298,1.1062,-1.4846;-3.4491,-.9812,-.8333;-2.8421,-.5607,-1.4677;2.2442,-.2989,.5175;2.1707,.6916,.3077;3.1038,-.6842,.1944;-.8762,2.3076,-.1824;-1.1312,1.8565,.6679;-1.3992,3.1152,-.241;-1.9645,-1.6784,1.2524;-2.2152,-2.4301,1.8001;-2.6593,-1.5651,.5575;-1.0302,.4688,-2.9155; 0.9148758 0.4537480 0.4028198 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= 312 RedAO= T EigKep= 3.16D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.662040502543 -688.662040503 1 6.864511966931e+02 -2.810121302237e+03 8.381655169657e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 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. PT87.200S Tue Aug 1 12:51:43 2023 -19.29977 -19.28310 -19.27069 -19.26967 -19.26507 -19.26163 -19.25975 -19.25070 -19.24793 -1.20617 -1.17092 -1.16682 -1.16015 -1.15400 -1.14838 -1.14392 -1.13494 -1.13074 -0.72016 -0.70858 -0.69306 -0.69129 -0.68316 -0.68175 -0.67656 -0.67109 -0.66468 -0.66090 -0.58356 -0.56908 -0.55936 -0.54431 -0.53213 -0.52983 -0.51623 -0.51032 -0.49762 -0.47532 -0.47219 -0.46799 -0.46273 -0.46229 -0.45860 -0.44560 -0.44158 -0.12574 -0.10609 -0.08959 -0.08354 -0.06836 -0.05731 -0.04895 -0.03282 -0.02296 -0.00715 -0.00558 -0.00008 0.00905 0.01223 0.01592 0.02194 0.02310 0.02711 0.03381 0.04213 0.04986 0.05795 0.06124 0.07238 0.08148 0.08760 0.09238 0.10016 0.10587 0.11093 0.11313 0.11819 0.12531 0.13291 0.13824 0.14424 0.14700 0.15124 0.15546 0.16278 0.16677 0.17608 0.18345 0.18574 0.18946 0.19912 0.21005 0.21507 0.23542 0.26185 0.27398 0.30238 0.32822 0.32996 0.34299 0.36183 0.37298 0.39335 0.39490 0.40345 0.40758 0.41088 0.42203 0.44377 0.45293 0.45859 0.46392 0.47134 0.48765 0.49324 0.51591 0.52726 0.53941 0.55759 0.76957 0.77449 0.79386 0.80259 0.82111 0.83219 0.84458 0.85551 0.86643 0.87137 0.88524 0.88744 0.90638 0.91201 0.92220 0.92496 0.93374 0.93695 0.94487 0.95429 0.95698 0.96338 0.96676 0.96940 0.98210 0.99776 1.02209 1.08255 1.09179 1.11299 1.12050 1.12715 1.15372 1.15845 1.16285 1.17215 1.18607 1.20121 1.21963 1.22930 1.24497 1.24977 1.27066 1.27387 1.28860 1.29981 1.31146 1.32928 1.34725 1.36447 1.37329 1.38513 1.39157 1.40063 1.42263 1.44150 1.45375 1.46684 1.48246 1.49306 1.51149 1.53329 1.55220 1.55562 1.57609 1.59547 1.62835 1.66436 1.68629 1.70385 1.74739 1.78102 1.83378 1.84359 1.88368 1.89775 1.90265 1.90905 1.92061 1.92908 1.93698 1.95428 2.07973 2.11279 2.13279 2.14685 2.16459 2.18984 2.20037 2.20583 2.22275 2.23426 2.25284 2.26859 2.33649 2.34539 2.36091 2.40387 2.42528 2.43467 2.43975 2.49106 2.52505 2.54229 2.55662 2.58892 2.59756 2.62294 2.65518 2.68768 2.71112 2.73840 2.93505 2.93781 2.95605 2.96481 2.97484 2.98979 2.99193 3.00162 3.00571 3.01583 3.01884 3.03454 3.03609 3.04159 3.06051 3.11973 3.14914 3.15506 3.15770 3.16980 3.17607 3.18858 3.19478 3.20812 3.22362 3.24657 3.51674 3.54898 3.56557 3.57195 3.58424 3.59280 3.60631 3.61630 3.61964 3.70971 3.72962 3.73878 3.74447 3.77739 3.78291 3.78831 3.79463 3.80272 3.82067 4.79106 4.82892 4.83583 4.83801 4.86330 4.89161 4.90285 4.91499 4.93675 5.19315 5.20006 5.24893 5.26977 5.28729 5.31582 5.33090 5.35693 5.47727 5.51435 5.52668 5.53367 5.54137 5.54707 5.55581 5.58474 5.63727 5.76110 49.70662 49.74635 49.75186 49.75825 49.76936 49.78557 49.78875 49.81351 49.82170 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.678997 0.383038 0.325333 0.376192 0.399356 0.330278 -0.626694 0.316137 -0.667616 0.495161 0.315759 0.384016 -0.680153 0.317348 -0.711929 0.379718 -0.662812 0.359648 -0.676634 0.468396 0.525164 -0.707702 0.400172 0.315122 -0.728910 0.335369 0.395851 0.319389 1.00000 1.8377 0.4884 -0.6169 1.9991 1.0217 -31.4754 -37.7315 -5.1738 -1.0292 -0.3150 23.7501 -8.7470 -15.0031 -5.1738 -1.0292 -0.3150 149.2350 42.9255 -6.7538 3.0592 -88.9883 -20.1836 -30.7866 -2.0463 19.1566 10.4394 -640.5942 -558.6681 -298.0293 -260.1170 43.1193 15.9440 -26.2485 -38.2739 7.8823 -192.8581 -269.4267 -170.5387 51.6440 -14.4452 -14.8114 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS12 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF59 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6620405 RMSD=1.530e-09 Dipole=0.1415561,0.6326716,-0.4452967 Quadrupole=-9.9262138,15.3591901,-5.4329762,-5.3966596,0.4774448,-6.5848601 PG=C01 [X(H19O9)] 0 -1.5129584654 -1.9980294877 -0.4944733732 0 -1.5413872184 -1.8868489238 0.4777272589 0 -2.2319705193 -2.5877037036 -0.7404141542 0 0.8768539051 0.4569169766 1.0333670651 0 0.4397322582 -0.0281949654 -2.5190999026 0 1.7697043073 -2.9282708654 3.0501551714 0 -0.8544644327 4.6398119079 -0.6859350899 0 -1.6456750053 5.1893682721 -0.6654324559 0 0.0160202962 0.8828442281 1.2274699901 0 -0.5539357721 1.5345310037 0.1435811938 0 -0.1056913899 5.211950974 -0.4864604073 0 -0.5320554018 0.1918746365 1.6589189461 0 0.2089045455 0.9072068087 -2.7081940042 0 -0.0729068742 0.9649580655 -3.62670286 0 2.1906172499 -0.672029888 0.4727377718 0 1.8541365554 -1.0352655402 -0.3774027662 0 1.2283639362 -2.4782679345 2.3951608251 0 1.81370877 -1.9390475109 1.8344513888 0 -0.9643999001 2.0151998091 -0.7201211982 0 -0.5509260291 1.627262518 -1.5622660779 0 -0.8856348987 3.0074579736 -0.690840102 0 0.7946047882 -1.5824323283 -1.7120627092 0 -0.0684102197 -1.8488767907 -1.2928478348 0 1.1070422154 -2.3397722654 -2.2199895797 0 -1.1878029454 -1.4024523983 2.1826893864 0 -1.8203119104 -1.4772473581 2.9053320009 0 -0.3704688598 -1.8946754351 2.4436460089 0 3.0865855083 -0.3539561461 0.3157840007 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj 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 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.513,-1.998,-.4945;-1.5414,-1.8868,.4777;-2.232,-2.5877,-.7404;.8769,.4569,1.0334;.4397,-.0282,-2.5191;1.7697,-2.9283,3.0502;-.8545,4.6398,-.6859;-1.6457,5.1894,-.6654;.016,.8828,1.2275;-.5539,1.5345,.1436;-.1057,5.212,-.4865;-.5321,.1919,1.6589;.2089,.9072,-2.7082;-.0729,.965,-3.6267;2.1906,-.672,.4727;1.8541,-1.0353,-.3774;1.2284,-2.4783,2.3952;1.8137,-1.939,1.8345;-.9644,2.0152,-.7201;-.5509,1.6273,-1.5623;-.8856,3.0075,-.6908;.7946,-1.5824,-1.7121;-.0684,-1.8489,-1.2928;1.107,-2.3398,-2.22;-1.1878,-1.4025,2.1827;-1.8203,-1.4772,2.9053;-.3705,-1.8947,2.4436;3.0866,-.354,.3158; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ CONF59 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 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 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 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 321 A 312 A 312 476 321 45 45 596.8662404627 28 28 28 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) -0.0236923867 0.000000 0.978950 0.000000 0.961863 1.565877 0.000000 3.751301 3.413190 4.699022 0.000000 3.434001 4.044799 4.105217 3.611984 0.000000 4.919920 4.320332 5.522482 4.040311 6.418401 0.000000 6.673171 6.665079 7.357817 4.842528 5.179356 8.838581 0.000000 7.190656 7.168720 7.799501 5.625404 5.916754 9.558581 0.963559 0.000000 3.688129 3.264787 4.579381 0.979859 3.878957 4.574078 4.305075 4.989034 0.000000 3.715619 3.576668 4.537628 2.000032 3.243356 5.810686 3.228186 3.899261 1.387213 0.000000 7.346039 7.306425 8.088274 5.087791 5.646967 9.071272 0.963221 1.550513 4.657632 3.757831 0.000000 3.224120 2.595199 4.046303 1.564157 4.295188 4.119338 5.038495 5.622962 0.981822 2.024711 5.475911 0.000000 4.038040 4.584797 4.695149 3.827296 0.981842 7.092642 4.376371 5.094040 3.940463 3.017960 4.854471 4.486914 0.000000 4.545757 5.209183 5.060990 4.782928 1.573511 7.945620 4.771111 5.393363 4.855682 3.843286 5.281964 5.361555 0.962503 0.000000 4.050956 3.924751 4.969993 1.820659 3.525793 3.451213 6.231429 7.097081 2.777792 3.536923 6.388609 3.092944 4.066879 4.960714 0.000000 3.503990 3.603613 4.386127 2.274195 2.757099 3.916472 6.295889 7.146867 3.103777 3.560069 6.548323 3.368440 3.451460 4.274616 0.983818 0.000000 4.011915 3.420212 4.670944 3.254743 5.547500 0.961545 8.031089 8.741852 3.759036 4.934446 8.320031 3.281888 6.208459 7.057758 2.807871 3.187625 0.000000 4.061291 3.619405 4.839236 2.694453 4.948998 1.567940 7.533451 8.308494 3.400468 4.531063 7.759350 3.173996 5.595729 6.466589 1.897803 2.389719 0.973541 0.000000 4.056827 4.122346 4.774292 2.982144 3.063229 6.791775 2.627136 3.246917 2.456942 1.070283 3.318312 3.028410 2.560610 3.216517 4.312569 4.167366 5.891048 5.466242 0.000000 3.899799 4.182292 4.611647 3.185212 2.153480 6.885684 3.152070 3.832934 2.942484 1.708369 3.769029 3.526574 1.552087 2.220146 4.116315 3.778529 5.973481 5.463310 1.015216 0.000000 5.048465 5.074426 5.755077 3.547466 3.783427 7.501916 1.632659 2.310636 3.001146 1.725050 2.347312 3.684277 3.111075 3.667645 4.935167 4.893690 6.639697 6.175068 0.995810 1.666239 0.000000 2.641987 3.216319 3.333891 3.420979 1.786868 5.043889 6.518335 7.273767 3.914669 3.870069 6.962491 4.033821 2.744745 3.302669 2.747915 1.789781 4.226104 3.707224 4.125652 3.483537 4.993315 0.000000 1.657217 2.303484 2.352029 3.409030 2.253172 4.837916 6.564244 7.240049 3.717718 3.707629 7.106823 3.618364 3.110644 3.655758 3.099269 2.279515 3.959692 3.651096 4.007730 3.519794 4.961276 0.995755 0.000000 3.155725 3.807492 3.660549 4.296369 2.424492 5.344144 7.410494 8.165908 4.843611 4.832757 7.842472 4.913431 3.404096 3.780524 3.347578 2.378027 4.618822 4.135027 5.050372 4.349577 5.907786 0.963935 1.575519 0.000000 2.761818 1.807362 3.322596 3.006826 5.161809 3.439109 6.696945 7.195384 2.753945 3.631201 7.214268 1.801727 5.586238 6.371551 3.856316 3.992780 2.653372 3.068921 4.489606 4.858958 5.272171 4.373949 3.678545 5.052570 0.000000 3.453166 2.477668 3.833281 3.810505 6.052439 3.874875 7.158804 7.564696 3.428902 4.278059 7.693475 2.449310 6.427676 7.189247 4.759563 4.947046 3.249114 3.816563 5.106240 5.586480 5.823973 5.307465 4.564207 5.965088 0.963262 0.000000 3.154126 2.288219 3.752828 3.012422 5.363676 2.452858 7.261409 7.840676 3.056644 4.133209 7.691539 2.235083 5.893019 6.716784 3.455214 3.694018 1.702703 2.267977 5.064514 5.337035 5.841345 4.327217 3.748963 4.912295 0.989150 1.577798 0.000000 4.951293 4.877921 5.864488 2.460763 3.892110 3.979706 6.439956 7.354286 3.433543 4.104806 6.466340 3.898269 4.360736 5.221602 0.963621 1.569593 3.505638 2.537534 4.805880 4.547943 5.300088 3.297649 3.844019 3.780503 4.780698 5.660847 4.341985 0.000000 H19O9(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 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3328,.902,2.0075;-1.6296,-.0247,1.9002;-1.6279,1.2031,2.8721;-.2031,-.928,-1.0661;.9085,2.3797,-.1337;-4.2189,-1.2954,-1.3163;4.5536,-1.2984,-.2375;5.1787,-1.6826,.3871;.2525,-1.4365,-.3633;1.3846,-.8164,.145;4.8468,-1.545,-1.1212;-.4434,-1.6754,.2868;1.8634,2.1515,-.1205;2.3449,2.9038,.2381;-1.2171,.2678,-1.9918;-1.1298,1.1062,-1.4846;-3.4491,-.9812,-.8333;-2.8421,-.5607,-1.4677;2.2442,-.2989,.5175;2.1707,.6916,.3077;3.1038,-.6842,.1944;-.8762,2.3076,-.1824;-1.1312,1.8565,.6679;-1.3992,3.1152,-.241;-1.9645,-1.6784,1.2524;-2.2152,-2.4301,1.8001;-2.6593,-1.5651,.5575;-1.0302,.4688,-2.9155; 0.9148758 0.4537480 0.4028198 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= 312 RedAO= T EigKep= 3.16D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.662040502543 -688.662040503 1 6.864511966931e+02 -2.810121302237e+03 8.381655169657e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 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. PT1655.800S Tue Aug 1 12:55:39 2023 -19.29977 -19.28310 -19.27069 -19.26967 -19.26507 -19.26163 -19.25975 -19.25070 -19.24793 -1.20617 -1.17092 -1.16682 -1.16015 -1.15400 -1.14838 -1.14392 -1.13494 -1.13074 -0.72016 -0.70858 -0.69306 -0.69129 -0.68316 -0.68175 -0.67656 -0.67109 -0.66468 -0.66090 -0.58356 -0.56908 -0.55936 -0.54431 -0.53213 -0.52983 -0.51623 -0.51032 -0.49762 -0.47532 -0.47219 -0.46799 -0.46273 -0.46229 -0.45860 -0.44560 -0.44158 -0.12574 -0.10609 -0.08959 -0.08354 -0.06836 -0.05731 -0.04895 -0.03282 -0.02296 -0.00715 -0.00558 -0.00008 0.00905 0.01223 0.01592 0.02194 0.02310 0.02711 0.03381 0.04213 0.04986 0.05795 0.06124 0.07238 0.08148 0.08760 0.09238 0.10016 0.10587 0.11093 0.11313 0.11819 0.12531 0.13291 0.13824 0.14424 0.14700 0.15124 0.15546 0.16278 0.16677 0.17608 0.18345 0.18574 0.18946 0.19912 0.21005 0.21507 0.23542 0.26185 0.27398 0.30238 0.32822 0.32996 0.34299 0.36183 0.37298 0.39335 0.39490 0.40345 0.40758 0.41088 0.42203 0.44377 0.45293 0.45859 0.46392 0.47134 0.48765 0.49324 0.51591 0.52726 0.53941 0.55759 0.76957 0.77449 0.79386 0.80259 0.82111 0.83219 0.84458 0.85551 0.86643 0.87137 0.88524 0.88744 0.90638 0.91201 0.92220 0.92496 0.93374 0.93695 0.94487 0.95429 0.95698 0.96338 0.96676 0.96940 0.98210 0.99776 1.02209 1.08255 1.09179 1.11299 1.12050 1.12715 1.15372 1.15845 1.16285 1.17215 1.18607 1.20121 1.21963 1.22930 1.24497 1.24977 1.27066 1.27387 1.28860 1.29981 1.31146 1.32928 1.34725 1.36447 1.37329 1.38513 1.39157 1.40063 1.42263 1.44150 1.45375 1.46684 1.48246 1.49306 1.51149 1.53329 1.55220 1.55562 1.57609 1.59547 1.62835 1.66436 1.68629 1.70385 1.74739 1.78102 1.83378 1.84359 1.88368 1.89775 1.90265 1.90905 1.92061 1.92908 1.93698 1.95428 2.07973 2.11279 2.13279 2.14685 2.16459 2.18984 2.20037 2.20583 2.22275 2.23426 2.25284 2.26859 2.33649 2.34539 2.36091 2.40387 2.42528 2.43467 2.43975 2.49106 2.52505 2.54229 2.55662 2.58892 2.59756 2.62294 2.65518 2.68768 2.71112 2.73840 2.93505 2.93781 2.95605 2.96481 2.97484 2.98979 2.99193 3.00162 3.00571 3.01583 3.01884 3.03454 3.03609 3.04159 3.06051 3.11973 3.14914 3.15506 3.15770 3.16980 3.17607 3.18858 3.19478 3.20812 3.22362 3.24657 3.51674 3.54898 3.56557 3.57195 3.58424 3.59280 3.60631 3.61630 3.61964 3.70971 3.72962 3.73878 3.74447 3.77739 3.78291 3.78831 3.79463 3.80272 3.82067 4.79106 4.82892 4.83583 4.83801 4.86330 4.89161 4.90285 4.91499 4.93675 5.19315 5.20006 5.24893 5.26977 5.28729 5.31582 5.33090 5.35693 5.47727 5.51435 5.52668 5.53367 5.54137 5.54707 5.55581 5.58474 5.63727 5.76110 49.70662 49.74635 49.75186 49.75825 49.76936 49.78557 49.78875 49.81351 49.82170 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.678997 0.383038 0.325333 0.376192 0.399356 0.330278 -0.626694 0.316137 -0.667616 0.495161 0.315759 0.384016 -0.680153 0.317348 -0.711929 0.379718 -0.662812 0.359648 -0.676634 0.468396 0.525164 -0.707702 0.400172 0.315122 -0.728910 0.335369 0.395851 0.319389 1.00000 1.8377 0.4884 -0.6169 1.9991 1.0217 -31.4754 -37.7315 -5.1738 -1.0292 -0.3150 23.7501 -8.7470 -15.0031 -5.1738 -1.0292 -0.3150 149.2350 42.9255 -6.7538 3.0592 -88.9883 -20.1836 -30.7866 -2.0463 19.1566 10.4394 -640.5942 -558.6681 -298.0293 -260.1170 43.1193 15.9440 -26.2485 -38.2739 7.8823 -192.8581 -269.4267 -170.5387 51.6440 -14.4452 -14.8114 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS12 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF59 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6620405 RMSD=1.530e-09 Dipole=0.1415561,0.6326716,-0.4452967 Quadrupole=-9.9262138,15.3591901,-5.4329762,-5.3966596,0.4774448,-6.5848601 PG=C01 [X(H19O9)] 0 -1.5129584654 -1.9980294877 -0.4944733732 0 -1.5413872184 -1.8868489238 0.4777272589 0 -2.2319705193 -2.5877037036 -0.7404141542 0 0.8768539051 0.4569169766 1.0333670651 0 0.4397322582 -0.0281949654 -2.5190999026 0 1.7697043073 -2.9282708654 3.0501551714 0 -0.8544644327 4.6398119079 -0.6859350899 0 -1.6456750053 5.1893682721 -0.6654324559 0 0.0160202962 0.8828442281 1.2274699901 0 -0.5539357721 1.5345310037 0.1435811938 0 -0.1056913899 5.211950974 -0.4864604073 0 -0.5320554018 0.1918746365 1.6589189461 0 0.2089045455 0.9072068087 -2.7081940042 0 -0.0729068742 0.9649580655 -3.62670286 0 2.1906172499 -0.672029888 0.4727377718 0 1.8541365554 -1.0352655402 -0.3774027662 0 1.2283639362 -2.4782679345 2.3951608251 0 1.81370877 -1.9390475109 1.8344513888 0 -0.9643999001 2.0151998091 -0.7201211982 0 -0.5509260291 1.627262518 -1.5622660779 0 -0.8856348987 3.0074579736 -0.690840102 0 0.7946047882 -1.5824323283 -1.7120627092 0 -0.0684102197 -1.8488767907 -1.2928478348 0 1.1070422154 -2.3397722654 -2.2199895797 0 -1.1878029454 -1.4024523983 2.1826893864 0 -1.8203119104 -1.4772473581 2.9053320009 0 -0.3704688598 -1.8946754351 2.4436460089 0 3.0865855083 -0.3539561461 0.3157840007 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.513,-1.998,-.4945;-1.5414,-1.8868,.4777;-2.232,-2.5877,-.7404;.8769,.4569,1.0334;.4397,-.0282,-2.5191;1.7697,-2.9283,3.0502;-.8545,4.6398,-.6859;-1.6457,5.1894,-.6654;.016,.8828,1.2275;-.5539,1.5345,.1436;-.1057,5.212,-.4865;-.5321,.1919,1.6589;.2089,.9072,-2.7082;-.0729,.965,-3.6267;2.1906,-.672,.4727;1.8541,-1.0353,-.3774;1.2284,-2.4783,2.3952;1.8137,-1.939,1.8345;-.9644,2.0152,-.7201;-.5509,1.6273,-1.5623;-.8856,3.0075,-.6908;.7946,-1.5824,-1.7121;-.0684,-1.8489,-1.2928;1.107,-2.3398,-2.22;-1.1878,-1.4025,2.1827;-1.8203,-1.4772,2.9053;-.3705,-1.8947,2.4436;3.0866,-.354,.3158; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point basicity/ CONF59 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 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 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 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 576 A 522 A 522 731 576 45 45 596.8662404627 28 28 28 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) -0.0236923867 0.000000 0.978950 0.000000 0.961863 1.565877 0.000000 3.751301 3.413190 4.699022 0.000000 3.434001 4.044799 4.105217 3.611984 0.000000 4.919920 4.320332 5.522482 4.040311 6.418401 0.000000 6.673171 6.665079 7.357817 4.842528 5.179356 8.838581 0.000000 7.190656 7.168720 7.799501 5.625404 5.916754 9.558581 0.963559 0.000000 3.688129 3.264787 4.579381 0.979859 3.878957 4.574078 4.305075 4.989034 0.000000 3.715619 3.576668 4.537628 2.000032 3.243356 5.810686 3.228186 3.899261 1.387213 0.000000 7.346039 7.306425 8.088274 5.087791 5.646967 9.071272 0.963221 1.550513 4.657632 3.757831 0.000000 3.224120 2.595199 4.046303 1.564157 4.295188 4.119338 5.038495 5.622962 0.981822 2.024711 5.475911 0.000000 4.038040 4.584797 4.695149 3.827296 0.981842 7.092642 4.376371 5.094040 3.940463 3.017960 4.854471 4.486914 0.000000 4.545757 5.209183 5.060990 4.782928 1.573511 7.945620 4.771111 5.393363 4.855682 3.843286 5.281964 5.361555 0.962503 0.000000 4.050956 3.924751 4.969993 1.820659 3.525793 3.451213 6.231429 7.097081 2.777792 3.536923 6.388609 3.092944 4.066879 4.960714 0.000000 3.503990 3.603613 4.386127 2.274195 2.757099 3.916472 6.295889 7.146867 3.103777 3.560069 6.548323 3.368440 3.451460 4.274616 0.983818 0.000000 4.011915 3.420212 4.670944 3.254743 5.547500 0.961545 8.031089 8.741852 3.759036 4.934446 8.320031 3.281888 6.208459 7.057758 2.807871 3.187625 0.000000 4.061291 3.619405 4.839236 2.694453 4.948998 1.567940 7.533451 8.308494 3.400468 4.531063 7.759350 3.173996 5.595729 6.466589 1.897803 2.389719 0.973541 0.000000 4.056827 4.122346 4.774292 2.982144 3.063229 6.791775 2.627136 3.246917 2.456942 1.070283 3.318312 3.028410 2.560610 3.216517 4.312569 4.167366 5.891048 5.466242 0.000000 3.899799 4.182292 4.611647 3.185212 2.153480 6.885684 3.152070 3.832934 2.942484 1.708369 3.769029 3.526574 1.552087 2.220146 4.116315 3.778529 5.973481 5.463310 1.015216 0.000000 5.048465 5.074426 5.755077 3.547466 3.783427 7.501916 1.632659 2.310636 3.001146 1.725050 2.347312 3.684277 3.111075 3.667645 4.935167 4.893690 6.639697 6.175068 0.995810 1.666239 0.000000 2.641987 3.216319 3.333891 3.420979 1.786868 5.043889 6.518335 7.273767 3.914669 3.870069 6.962491 4.033821 2.744745 3.302669 2.747915 1.789781 4.226104 3.707224 4.125652 3.483537 4.993315 0.000000 1.657217 2.303484 2.352029 3.409030 2.253172 4.837916 6.564244 7.240049 3.717718 3.707629 7.106823 3.618364 3.110644 3.655758 3.099269 2.279515 3.959692 3.651096 4.007730 3.519794 4.961276 0.995755 0.000000 3.155725 3.807492 3.660549 4.296369 2.424492 5.344144 7.410494 8.165908 4.843611 4.832757 7.842472 4.913431 3.404096 3.780524 3.347578 2.378027 4.618822 4.135027 5.050372 4.349577 5.907786 0.963935 1.575519 0.000000 2.761818 1.807362 3.322596 3.006826 5.161809 3.439109 6.696945 7.195384 2.753945 3.631201 7.214268 1.801727 5.586238 6.371551 3.856316 3.992780 2.653372 3.068921 4.489606 4.858958 5.272171 4.373949 3.678545 5.052570 0.000000 3.453166 2.477668 3.833281 3.810505 6.052439 3.874875 7.158804 7.564696 3.428902 4.278059 7.693475 2.449310 6.427676 7.189247 4.759563 4.947046 3.249114 3.816563 5.106240 5.586480 5.823973 5.307465 4.564207 5.965088 0.963262 0.000000 3.154126 2.288219 3.752828 3.012422 5.363676 2.452858 7.261409 7.840676 3.056644 4.133209 7.691539 2.235083 5.893019 6.716784 3.455214 3.694018 1.702703 2.267977 5.064514 5.337035 5.841345 4.327217 3.748963 4.912295 0.989150 1.577798 0.000000 4.951293 4.877921 5.864488 2.460763 3.892110 3.979706 6.439956 7.354286 3.433543 4.104806 6.466340 3.898269 4.360736 5.221602 0.963621 1.569593 3.505638 2.537534 4.805880 4.547943 5.300088 3.297649 3.844019 3.780503 4.780698 5.660847 4.341985 0.000000 H19O9(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 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3328,.902,2.0075;-1.6296,-.0247,1.9002;-1.6279,1.2031,2.8721;-.2031,-.928,-1.0661;.9085,2.3797,-.1337;-4.2189,-1.2954,-1.3163;4.5536,-1.2984,-.2375;5.1787,-1.6826,.3871;.2525,-1.4365,-.3633;1.3846,-.8164,.145;4.8468,-1.545,-1.1212;-.4434,-1.6754,.2868;1.8634,2.1515,-.1205;2.3449,2.9038,.2381;-1.2171,.2678,-1.9918;-1.1298,1.1062,-1.4846;-3.4491,-.9812,-.8333;-2.8421,-.5607,-1.4677;2.2442,-.2989,.5175;2.1707,.6916,.3077;3.1038,-.6842,.1944;-.8762,2.3076,-.1824;-1.1312,1.8565,.6679;-1.3992,3.1152,-.241;-1.9645,-1.6784,1.2524;-2.2152,-2.4301,1.8001;-2.6593,-1.5651,.5575;-1.0302,.4688,-2.9155; 0.9148758 0.4537480 0.4028198 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= 522 RedAO= T EigKep= 1.92D-04 NBF= 522 NBsUse= 522 1.00D-06 EigRej= -1.00D+00 NBFU= 522 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= 565 565 565 565 565 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.670065360577 -688.688308232425 -0.018242871848 -688.688383551392 -0.000075318967 -688.688419377446 -0.000035826054 -688.688430211823 -0.000010834377 -688.688430305278 -0.000000093454 -688.688430358123 -0.000000052846 -688.688430358613 -0.000000000490 -688.688430358719 -0.000000000105 -688.688430359 9 6.863836413313e+02 -2.810121964484e+03 8.382073447182e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414903608 LenY= 1414571256 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. PT2168.700S Tue Aug 1 13:00:11 2023 -19.30061 -19.28324 -19.26993 -19.26886 -19.26554 -19.26133 -19.26053 -19.25059 -19.24763 -1.20620 -1.17016 -1.16557 -1.15934 -1.15286 -1.14751 -1.14329 -1.13374 -1.12954 -0.71995 -0.70842 -0.69217 -0.68991 -0.68207 -0.68056 -0.67555 -0.67041 -0.66368 -0.65968 -0.58401 -0.56878 -0.55937 -0.54465 -0.53200 -0.53031 -0.51635 -0.51161 -0.49820 -0.47659 -0.47215 -0.46801 -0.46390 -0.46279 -0.45944 -0.44639 -0.44213 -0.12674 -0.10704 -0.09088 -0.08490 -0.06954 -0.05841 -0.04992 -0.03405 -0.02490 -0.00827 -0.00640 -0.00061 0.00871 0.01126 0.01442 0.02095 0.02242 0.02612 0.03216 0.04026 0.04635 0.05524 0.05979 0.06971 0.07923 0.08398 0.08972 0.09649 0.10220 0.10608 0.11006 0.11364 0.12083 0.12937 0.13533 0.14105 0.14375 0.14679 0.15223 0.15692 0.16367 0.17160 0.17673 0.18022 0.18400 0.19008 0.20332 0.20567 0.22469 0.25271 0.25873 0.29072 0.31204 0.31939 0.32906 0.34526 0.35463 0.35649 0.36326 0.36986 0.37600 0.38064 0.39239 0.39932 0.40488 0.41728 0.42286 0.43679 0.43863 0.44694 0.45606 0.45846 0.46613 0.48094 0.49057 0.49974 0.50678 0.51933 0.52364 0.52930 0.54122 0.55768 0.57040 0.57790 0.58489 0.59561 0.61447 0.61996 0.62748 0.63131 0.64887 0.66379 0.67477 0.68437 0.69923 0.70374 0.71079 0.72524 0.73436 0.74047 0.74856 0.74941 0.75710 0.76450 0.77378 0.77492 0.78598 0.78845 0.79996 0.80701 0.81119 0.82149 0.82504 0.83269 0.84724 0.85577 0.85811 0.87077 0.87352 0.88005 0.88769 0.90410 0.91499 0.92238 0.92698 0.93156 0.94520 0.94889 0.96327 0.96773 0.97655 0.98224 0.99206 0.99603 1.01203 1.01808 1.02454 1.02794 1.04245 1.05061 1.05353 1.06031 1.07052 1.07359 1.07834 1.09932 1.10948 1.11706 1.12722 1.13249 1.14001 1.14943 1.15392 1.16949 1.17740 1.18631 1.19291 1.19872 1.21201 1.22603 1.23631 1.24406 1.25130 1.26473 1.28217 1.29536 1.30948 1.32094 1.33912 1.35268 1.36255 1.37326 1.38041 1.38930 1.39729 1.40594 1.42302 1.43495 1.44348 1.44974 1.45875 1.47906 1.49598 1.50848 1.52576 1.54968 1.55520 1.56472 1.57758 1.59068 1.62093 1.63809 1.65730 1.66363 1.70324 1.74510 1.78291 1.83186 1.83366 1.88267 1.91233 1.93551 1.98579 2.02252 2.05547 2.07681 2.08150 2.08522 2.12687 2.13504 2.15726 2.18753 2.55842 2.57459 2.59177 2.61032 2.62092 2.63189 2.63226 2.64804 2.66406 2.66578 2.68296 2.72008 2.75472 2.77849 2.80170 2.82603 2.85787 2.86764 2.90479 2.92234 2.96404 2.97950 3.00619 3.01662 3.04085 3.06024 3.07176 3.08242 3.09234 3.10362 3.11860 3.14102 3.15559 3.15821 3.17165 3.18235 3.19058 3.19768 3.20419 3.21683 3.21994 3.22752 3.24131 3.25358 3.26940 3.27279 3.29345 3.29819 3.30319 3.31079 3.32159 3.33465 3.34022 3.35450 3.36935 3.37658 3.38256 3.39687 3.40501 3.41900 3.42179 3.43395 3.46296 3.54617 3.55536 3.63764 3.66536 3.67354 3.71520 3.73271 3.73748 3.74711 3.80808 3.84900 3.85261 3.86479 3.87148 3.87639 3.89074 3.89710 3.90634 3.90935 3.95247 3.96409 3.99251 3.99624 4.02035 4.02097 4.03376 4.06134 4.07691 4.09276 4.13860 4.20008 4.21618 4.22323 4.24988 4.25515 4.26961 4.28008 4.29262 4.30865 4.43419 4.47023 4.49751 4.51080 4.51919 4.52081 4.53405 4.53756 4.62026 4.64061 4.68347 4.69497 4.70251 4.70983 4.72311 4.74713 4.75264 4.76809 4.79143 4.86859 4.92674 4.93505 4.96992 4.98444 5.00215 5.01407 5.02271 5.03664 5.05358 5.06274 5.08228 5.08528 5.09170 5.09922 5.10134 5.10678 5.11392 5.11974 5.13501 5.14171 5.15209 5.15728 5.17789 5.17984 5.21398 5.21554 5.22918 5.25058 5.26003 5.26680 5.27930 5.29578 5.30217 5.31246 5.31535 5.32185 5.33100 5.34296 5.35881 5.37064 5.38370 5.39097 5.40305 5.42427 5.43486 5.43713 5.44594 5.45361 5.45741 5.46707 5.47592 5.48441 5.49482 5.50258 5.53988 5.58224 5.59889 5.61267 5.62864 5.63989 5.64523 5.65832 5.66572 5.67431 5.68480 5.69760 5.70477 5.71838 5.72863 5.75103 6.54508 6.64852 6.78779 6.82098 6.82877 6.84308 6.85978 6.86348 6.86922 6.87958 6.88902 6.89784 6.91160 6.91677 6.92618 6.95039 6.96118 6.98094 7.03182 14.18754 14.20206 14.22098 14.23048 14.23605 14.24036 14.24164 14.25008 14.25186 14.25831 14.26296 14.26869 14.27351 14.29022 14.29722 14.31288 14.31910 14.33014 14.33491 14.33664 14.34451 14.34707 14.35797 14.36825 14.37834 14.39667 14.43813 14.52702 14.53702 14.54301 14.54904 14.55329 14.56250 14.57113 14.57741 14.69003 14.76995 14.89962 14.91417 14.91967 14.92232 14.92601 14.94356 14.96045 14.96384 49.83266 49.85742 49.86915 49.88844 49.89147 49.90435 49.93043 49.94203 49.94804 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.627715 0.382045 0.257944 0.378116 0.420861 0.259231 -0.499341 0.253567 -0.721528 0.625993 0.251337 0.382603 -0.661367 0.256215 -0.675956 0.410471 -0.602518 0.352844 -0.782292 0.533168 0.509030 -0.730081 0.461085 0.273935 -0.682156 0.281512 0.418104 0.274894 1.00000 1.9663 0.4415 -0.5733 2.0952 0.5844 -31.6448 -37.7826 -4.9549 -1.0202 -0.4443 23.5320 -8.6971 -14.8349 -4.9549 -1.0202 -0.4443 146.5475 41.9605 -6.6799 3.1181 -86.5189 -19.2587 -29.3470 -2.1039 18.7088 10.1054 -657.8020 -560.9773 -299.8289 -250.1532 43.0353 15.9602 -26.8160 -37.7386 8.0072 -198.0501 -271.7013 -170.3291 49.1856 -14.5933 -14.7079 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS12 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF59 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6884304 RMSD=5.451e-09 Dipole=0.1122026,0.6805798,-0.4513504 Quadrupole=-9.7864938,15.1123736,-5.3258799,-5.3392158,0.4063637,-6.6404396 PG=C01 [X(H19O9)] 0 -1.5129584654 -1.9980294877 -0.4944733732 0 -1.5413872184 -1.8868489238 0.4777272589 0 -2.2319705193 -2.5877037036 -0.7404141542 0 0.8768539051 0.4569169766 1.0333670651 0 0.4397322582 -0.0281949654 -2.5190999026 0 1.7697043073 -2.9282708654 3.0501551714 0 -0.8544644327 4.6398119079 -0.6859350899 0 -1.6456750053 5.1893682721 -0.6654324559 0 0.0160202962 0.8828442281 1.2274699901 0 -0.5539357721 1.5345310037 0.1435811938 0 -0.1056913899 5.211950974 -0.4864604073 0 -0.5320554018 0.1918746365 1.6589189461 0 0.2089045455 0.9072068087 -2.7081940042 0 -0.0729068742 0.9649580655 -3.62670286 0 2.1906172499 -0.672029888 0.4727377718 0 1.8541365554 -1.0352655402 -0.3774027662 0 1.2283639362 -2.4782679345 2.3951608251 0 1.81370877 -1.9390475109 1.8344513888 0 -0.9643999001 2.0151998091 -0.7201211982 0 -0.5509260291 1.627262518 -1.5622660779 0 -0.8856348987 3.0074579736 -0.690840102 0 0.7946047882 -1.5824323283 -1.7120627092 0 -0.0684102197 -1.8488767907 -1.2928478348 0 1.1070422154 -2.3397722654 -2.2199895797 0 -1.1878029454 -1.4024523983 2.1826893864 0 -1.8203119104 -1.4772473581 2.9053320009 0 -0.3704688598 -1.8946754351 2.4436460089 0 3.0865855083 -0.3539561461 0.3157840007