Gaussian 16 GINC-CIBELES2-196 LAMSABHI Optimization basicity/ CONF100 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:-1.1426,-1.2745,-1.0162;-1.2717,-.3384,-.7511;-1.974,-1.5799,-1.3876;1.8004,.358,.5718;.7071,1.1487,-2.7637;-.6981,-3.9051,3.7981;-2.7806,3.0046,.5907;-3.2735,3.5421,-.0332;1.0219,.3864,1.2274;.2607,.8653,.75;-2.7134,3.5211,1.3967;.7076,-.6157,1.396;.4276,2.0109,-2.4214;1.2288,2.5333,-2.3373;2.7675,.2515,-.6228;2.3436,-.2425,-1.353;-.8734,-2.9793,3.6138;-.8417,-2.5291,4.4609;-.8574,1.3217,-.228;-.423,1.7082,-1.0335;-1.5529,1.9472,.0799;1.1173,-.7923,-2.5422;.3097,-1.1228,-2.0984;1.3089,-1.3881,-3.2702;.2613,-1.9385,1.4189;-.363,-2.053,.6866;-.1447,-2.3041,2.2384;3.6402,-.1218,-.4791; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228748/Gau-8394.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228748/" 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/ CONF100 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 1 1 1 2 4 4 5 6 7 7 7 9 9 10 12 13 13 15 15 16 17 17 19 19 22 22 25 25 2 3 23 19 9 15 13 17 8 11 21 10 12 19 25 14 20 16 28 22 18 27 20 21 23 24 26 27 0.9814 0.9604 1.8175 1.7892 1.0182 1.5407 0.9688 0.9601 0.9597 0.9597 1.6989 1.0181 1.0637 1.554 1.3963 0.9602 1.6557 0.9783 0.96 1.7945 0.9598 1.6967 0.9934 0.9848 0.979 0.9601 0.9691 0.9849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 8 8 11 4 4 10 5 5 14 4 4 16 15 6 6 18 2 2 2 10 10 20 16 16 23 1 12 12 26 1 1 1 2 7 7 7 9 9 9 13 13 13 15 15 15 16 17 17 17 19 19 19 19 19 19 22 22 22 23 25 25 25 3 23 23 19 11 21 21 10 12 12 14 20 20 16 28 28 22 18 27 27 10 20 21 20 21 21 23 24 24 22 26 27 27 107.0946 100.7384 119.207 158.9876 106.2898 121.6186 122.4716 106.4314 107.5572 107.2499 105.9289 106.3595 117.0456 109.976 118.7865 108.0126 160.9993 106.0741 117.4489 120.971 94.4777 103.0144 121.1426 108.0611 119.8598 108.3759 111.5178 123.7987 107.3868 163.1885 107.7885 119.8094 108.6195 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 9 9 9 13 7 17 9 9 9 13 7 17 4 10 12 20 21 27 4 10 12 20 21 27 15 19 25 19 19 25 15 19 25 19 19 25 1 16 1 4 18 7 1 16 1 4 18 7 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 169.2553 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 168.8891 172.4034 172.2294 180.0706 180.6163 176.9736 171.5166 176.5489 190.3312 178.5533 182.2697 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 3 23 2 3 1 1 1 8 8 8 11 11 11 10 10 12 12 4 4 4 12 12 12 4 4 10 10 5 5 5 14 14 14 4 28 15 15 6 6 18 18 16 24 1 1 1 1 2 2 2 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 15 15 16 16 17 17 17 17 22 22 2 2 23 23 19 19 19 19 19 19 19 19 19 15 15 15 15 19 19 19 19 19 19 25 25 25 25 19 19 19 19 19 19 16 16 22 22 25 25 25 25 23 23 19 19 22 22 10 20 21 2 10 20 2 10 20 16 28 16 28 2 20 21 2 20 21 26 27 26 27 2 10 21 2 10 21 22 22 23 24 12 26 12 26 1 1 -167.1775 -41.8715 18.5131 135.1791 -39.0442 70.667 -168.1545 -85.9188 157.3394 32.15 132.1997 15.4579 -109.7316 -58.7151 177.2812 52.9796 -71.024 87.8614 -15.6684 -143.1167 -23.4119 -126.9417 105.61 -86.118 149.6216 25.756 -98.5045 -24.5944 71.7393 -153.9687 -140.0982 -43.7645 90.5275 44.8236 175.8933 -58.7316 170.6921 -144.8488 90.8332 -11.9092 -136.2271 49.6838 -171.7225 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 594.1903545556 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= 2.35D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 29 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00026 0.00046 0.00164 0.00262 0.00266 0.00323 0.00385 0.00570 0.00603 0.00717 0.00764 0.00894 0.01025 0.01067 0.01166 0.01254 0.01594 0.01955 0.02266 0.02359 0.02805 0.02922 0.03081 0.03812 0.04114 0.04294 0.04500 0.05074 0.05105 0.05562 0.05605 0.06173 0.06320 0.07134 0.07570 0.07906 0.08242 0.09046 0.09269 0.09830 0.10937 0.11242 0.11667 0.12764 0.12988 0.13802 0.14018 0.15161 0.15215 0.15427 0.15623 0.15879 0.16071 0.16365 0.17692 0.18744 0.21888 0.35862 0.39775 0.42626 0.46089 0.49393 0.50224 0.50395 0.50441 0.50827 0.52621 0.53865 0.55289 0.55335 0.55415 0.55461 0.55513 0.55538 0.55558 0.56133 0.57634 1.78169 -1.80694428e-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 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 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 1.85890 1.82140 3.47399 3.42685 1.91851 2.94494 1.83840 1.82031 1.82003 1.82019 3.29055 1.91667 1.98411 3.00003 2.71723 1.81783 3.21582 1.84914 1.81863 3.45367 1.81971 3.27715 1.86975 1.85713 1.85511 1.82104 1.83614 1.85470 1.86686 1.80604 2.05742 2.73964 1.85860 2.20717 2.19080 1.87603 1.87749 1.86803 1.88103 1.94723 2.25358 1.94885 2.17456 1.89846 2.75735 1.85948 2.14415 2.22927 1.64313 1.76135 2.14958 1.92384 2.06168 1.89285 1.97372 2.13362 1.86816 2.83228 1.92230 2.19906 1.91958 2.95289 2.99623 2.98341 2.96903 3.11534 3.18693 3.09666 2.96401 3.06509 3.41744 3.16069 3.16237 -2.89367 -0.70920 0.26792 2.32374 -0.64871 1.29790 -2.87802 -0.79118 -2.80910 1.27108 2.61848 0.60055 -1.60246 -1.00595 2.96164 0.94609 -1.36951 1.52566 -0.24396 -2.49035 -0.42591 -2.19553 1.84127 -1.52938 2.38683 0.43479 -1.93219 -0.67878 0.97137 -2.93782 -3.03906 -1.38891 0.98508 0.60266 3.06846 -0.89993 3.11077 -2.08621 1.80208 0.67887 -1.71602 0.96894 -2.91443 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 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 0.00001 0.00000 -0.00000 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 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -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 0.00003 0.00013 -0.00001 0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00002 0.00005 0.00008 0.00000 -0.00002 0.00000 -0.00000 -0.00004 0.00000 -0.00006 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00007 -0.00002 -0.00008 -0.00001 0.00003 0.00000 0.00001 0.00001 -0.00001 -0.00003 0.00013 -0.00001 0.00005 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00014 0.00003 -0.00003 -0.00001 -0.00004 0.00003 0.00001 -0.00004 -0.00003 0.00000 0.00004 -0.00003 -0.00012 -0.00003 0.00001 -0.00000 -0.00001 -0.00005 0.00002 0.00001 0.00002 0.00000 -0.00002 0.00002 0.00005 0.00005 -0.00001 0.00001 -0.00013 -0.00009 0.00003 -0.00001 -0.00003 0.00034 0.00026 0.00031 0.00021 0.00014 0.00018 0.00004 -0.00002 0.00003 -0.00003 -0.00005 -0.00003 -0.00003 -0.00006 -0.00004 -0.00004 0.00004 0.00030 0.00004 0.00030 0.00007 0.00009 0.00010 -0.00006 -0.00004 -0.00003 -0.00013 -0.00007 0.00012 0.00019 0.00018 0.00045 -0.00033 -0.00007 0.00013 0.00006 -0.00001 0.00000 -0.00003 0.00007 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00012 0.00003 0.00004 -0.00010 -0.00006 0.00001 0.00008 -0.00000 -0.00000 -0.00000 0.00000 0.00005 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00006 -0.00002 -0.00003 -0.00002 -0.00003 -0.00001 0.00001 -0.00001 -0.00003 -0.00004 0.00005 0.00002 0.00003 0.00001 0.00001 0.00000 -0.00002 0.00007 -0.00003 0.00008 -0.00005 -0.00005 -0.00007 0.00002 0.00005 -0.00000 -0.00004 0.00001 0.00002 -0.00006 -0.00001 -0.00005 -0.00001 0.00001 0.00004 0.00001 -0.00005 0.00004 -0.00005 -0.00006 0.00002 -0.00001 -0.00001 0.00006 -0.00001 0.00001 -0.00015 -0.00009 0.00006 0.00000 -0.00000 -0.00026 -0.00032 -0.00031 0.00008 0.00001 0.00003 -0.00005 -0.00015 -0.00009 -0.00019 -0.00007 -0.00003 -0.00007 -0.00004 -0.00001 -0.00005 0.00008 0.00028 0.00008 0.00029 0.00002 0.00009 0.00010 -0.00000 0.00007 0.00007 0.00003 0.00009 0.00005 0.00009 -0.00034 -0.00016 -0.00026 -0.00008 0.00006 0.00001 -0.00002 -0.00000 -0.00000 0.00020 -0.00002 0.00004 0.00001 0.00000 0.00000 0.00000 0.00012 0.00001 0.00001 -0.00005 0.00002 0.00001 0.00006 0.00000 -0.00000 -0.00004 0.00000 -0.00000 -0.00001 -0.00002 -0.00000 0.00000 0.00001 0.00001 0.00002 0.00013 -0.00004 -0.00011 -0.00003 0.00000 -0.00001 0.00002 0.00000 -0.00005 -0.00007 0.00018 0.00000 0.00008 0.00001 0.00001 0.00001 -0.00002 0.00005 -0.00017 0.00011 -0.00008 -0.00006 -0.00011 0.00004 0.00006 -0.00004 -0.00007 0.00001 0.00006 -0.00009 -0.00013 -0.00009 0.00001 0.00001 0.00003 -0.00004 -0.00003 0.00005 -0.00003 -0.00006 -0.00001 0.00001 0.00003 0.00011 -0.00002 0.00002 -0.00028 -0.00018 0.00009 -0.00000 -0.00003 0.00008 -0.00006 0.00000 0.00029 0.00015 0.00021 -0.00001 -0.00018 -0.00006 -0.00022 -0.00012 -0.00006 -0.00010 -0.00010 -0.00005 -0.00009 0.00011 0.00058 0.00012 0.00059 0.00009 0.00018 0.00019 -0.00006 0.00003 0.00004 -0.00009 0.00002 0.00018 0.00028 -0.00016 0.00029 -0.00059 -0.00015 0.00019 0.00006 1.85888 1.82140 3.47399 3.42705 1.91850 2.94498 1.83841 1.82032 1.82003 1.82019 3.29066 1.91669 1.98413 2.99998 2.71725 1.81784 3.21588 1.84914 1.81863 3.45363 1.81971 3.27715 1.86974 1.85712 1.85511 1.82104 1.83616 1.85471 1.86688 1.80618 2.05738 2.73953 1.85857 2.20717 2.19078 1.87605 1.87749 1.86798 1.88095 1.94741 2.25358 1.94893 2.17458 1.89847 2.75736 1.85946 2.14420 2.22910 1.64325 1.76127 2.14951 1.92373 2.06172 1.89291 1.97368 2.13355 1.86817 2.83234 1.92221 2.19893 1.91949 2.95290 2.99624 2.98343 2.96900 3.11531 3.18699 3.09662 2.96396 3.06508 3.41745 3.16072 3.16248 -2.89369 -0.70918 0.26764 2.32356 -0.64862 1.29789 -2.87806 -0.79110 -2.80916 1.27108 2.61876 0.60070 -1.60225 -1.00596 2.96146 0.94603 -1.36973 1.52555 -0.24402 -2.49045 -0.42601 -2.19558 1.84118 -1.52926 2.38741 0.43491 -1.93160 -0.67869 0.97154 -2.93763 -3.03912 -1.38889 0.98513 0.60257 3.06849 -0.89976 3.11105 -2.08637 1.80237 0.67828 -1.71617 0.96913 -2.91436 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000004 0.001567 0.000390 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.034309e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 2 4 4 5 6 7 7 7 9 9 10 12 13 13 15 15 16 17 17 19 19 22 22 25 25 2 3 23 19 9 15 13 17 8 11 21 10 12 19 25 14 20 16 28 22 18 27 20 21 23 24 26 27 0.9837 0.9638 1.8384 1.8134 1.0152 1.5584 0.9728 0.9633 0.9631 0.9632 1.7413 1.0143 1.0499 1.5875 1.4379 0.962 1.7017 0.9785 0.9624 1.8276 0.9629 1.7342 0.9894 0.9828 0.9817 0.9637 0.9716 0.9815 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 8 8 11 4 4 10 5 5 14 4 4 16 15 6 6 18 2 2 2 10 10 20 16 16 23 1 12 12 26 1 1 1 2 7 7 7 9 9 9 13 13 13 15 15 15 16 17 17 17 19 19 19 19 19 19 22 22 22 23 25 25 25 3 23 23 19 11 21 21 10 12 12 14 20 20 16 28 28 22 18 27 27 10 20 21 20 21 21 23 24 24 22 26 27 27 106.963 103.4787 117.8818 156.97 106.4898 126.4617 125.5233 107.4889 107.572 107.03 107.7748 111.5681 129.1204 111.6607 124.5933 108.7738 157.9846 106.5402 122.8507 127.7277 94.1445 100.9177 123.1617 110.2278 118.1255 108.4522 113.0856 122.2475 107.0376 162.2778 110.1397 125.9968 109.9838 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 9 9 9 13 7 17 9 9 9 13 7 4 10 12 20 21 27 4 10 12 20 21 15 19 25 19 19 25 15 19 25 19 19 1 16 1 4 18 7 1 16 1 4 18 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 169.1884 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.6711 170.9366 170.1131 178.4957 182.5978 177.4254 169.8253 175.6165 195.805 181.094 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 3 23 2 3 1 1 1 8 8 8 11 11 11 10 10 12 12 4 4 4 12 12 12 4 4 10 10 5 5 5 14 14 14 4 28 15 15 6 6 18 18 16 1 1 1 1 2 2 2 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 15 15 16 16 17 17 17 17 22 2 2 23 23 19 19 19 19 19 19 19 19 19 15 15 15 15 19 19 19 19 19 19 25 25 25 25 19 19 19 19 19 19 16 16 22 22 25 25 25 25 23 19 19 22 22 10 20 21 2 10 20 2 10 20 16 28 16 28 2 20 21 2 20 21 26 27 26 27 2 10 21 2 10 21 22 22 23 24 12 26 12 26 1 -165.7953 -40.6341 15.3505 133.1404 -37.1684 74.364 -164.8987 -45.331 -160.9497 72.8274 150.0276 34.409 -91.814 -57.6366 169.6895 54.207 -78.467 87.414 -13.9779 -142.6863 -24.4029 -125.7947 105.4969 -87.6268 136.7551 24.9118 -110.7063 -38.8911 55.6551 -168.3248 -174.1252 -79.5789 56.4411 34.5299 175.81 -51.5623 178.2341 -119.5313 103.2516 38.8966 -98.3205 55.5162 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0241610756 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:-1.1426,-1.2745,-1.0162;-1.2717,-.3384,-.7511;-1.974,-1.5799,-1.3876;1.8004,.358,.5718;.7071,1.1487,-2.7637;-.6981,-3.9052,3.7981;-2.7806,3.0045,.5907;-3.2735,3.5421,-.0332;1.0219,.3864,1.2274;.2607,.8653,.75;-2.7134,3.5211,1.3967;.7076,-.6157,1.396;.4276,2.0109,-2.4214;1.2288,2.5333,-2.3373;2.7675,.2515,-.6228;2.3436,-.2425,-1.353;-.8734,-2.9793,3.6138;-.8417,-2.5291,4.4609;-.8574,1.3217,-.228;-.423,1.7082,-1.0335;-1.5529,1.9472,.0799;1.1173,-.7923,-2.5422;.3097,-1.1228,-2.0984;1.3089,-1.3881,-3.2703;.2613,-1.9385,1.4189;-.363,-2.053,.6866;-.1447,-2.3041,2.2384;3.6403,-.1218,-.4791; 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0.6969805 0.4906555 0.3689675 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. 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= 2.14D-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= 319 319 319 319 319 MxSgAt= 28 MxSgA2= 28. 1 6.73049544e-01 3.04169418e-01 1.48690562e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 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 0.004545290 -0.001148112 0.001667782 -0.001452921 0.002496934 0.000945651 -0.002906293 -0.001442595 -0.001144690 -0.001666683 0.000264626 0.001596787 0.001661227 -0.003426541 -0.001686672 0.000089509 -0.004038309 0.000887437 0.001662149 -0.002686999 -0.000252989 -0.002673299 0.001980180 -0.002583064 0.000730866 0.000632671 0.000403955 0.001161612 -0.000745309 0.000861306 -0.000191836 0.002033032 0.003492629 0.000674911 0.002379202 -0.000344758 -0.002272913 0.000088738 0.001084457 0.002684325 0.002710351 -0.000784366 -0.000388130 0.001379834 0.000656258 -0.000412372 -0.001204603 -0.002529849 0.000474814 0.001566964 -0.003133312 -0.000711496 0.001821606 0.003691198 -0.000932517 -0.000767223 -0.000070090 -0.000624222 0.000915886 -0.000072486 -0.000240514 0.000008161 -0.000255451 0.000968881 0.004274916 0.001809271 -0.002470547 -0.002052734 0.000618928 0.000746906 -0.002027313 -0.002660962 0.000279864 -0.000906707 0.000584864 -0.002019880 -0.000555026 -0.002916951 -0.000202681 -0.000910503 0.000215931 0.003485950 -0.000641126 -0.000080815 0.004545290 0.001816495 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.658774031715 -688.658774398436 -0.000000366721 -688.658774396159 0.000000002277 -688.658774404420 -0.000000008261 -688.658774404576 -0.000000000156 -688.658774404603 -0.000000000027 -688.658774405 6 6.864492911688e+02 -2.792504927424e+03 8.294048001178e+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) PT11292.800S Tue Aug 1 12:16:14 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 -0.661715 0.348390 0.322276 0.452891 0.318212 0.301539 -0.607050 0.303442 -0.590412 0.425018 0.302061 0.468270 -0.555311 0.272846 -0.659348 0.374151 -0.593874 0.298902 -0.921750 0.440472 0.532799 -0.687949 0.355079 0.329262 -0.733179 0.343030 0.496303 0.325645 1.00000 -19.29991 -19.27260 -19.27144 -19.26816 -19.26488 -19.26359 -19.25865 -19.25314 -19.25007 -1.20804 -1.16717 -1.16023 -1.15793 -1.15427 -1.14893 -1.14590 -1.13761 -1.13149 -0.70775 -0.70421 -0.69530 -0.68344 -0.67851 -0.67824 -0.67749 -0.67347 -0.67137 -0.66171 -0.58274 -0.56573 -0.55720 -0.54221 -0.53838 -0.52325 -0.52086 -0.50662 -0.49689 -0.47464 -0.46782 -0.46523 -0.45991 -0.45907 -0.45518 -0.45394 -0.44421 -0.12488 -0.09853 -0.09564 -0.08203 -0.06823 -0.06403 -0.03859 -0.02307 -0.01655 -0.01307 -0.00665 -0.00152 0.00369 0.01276 0.01768 0.01930 0.02385 0.03427 0.04053 0.04261 0.04994 0.05896 0.06509 0.07092 0.07378 0.07784 0.08294 0.08827 0.09675 0.10515 0.10742 0.11152 0.11799 0.11989 0.13096 0.13654 0.14570 0.14984 0.15823 0.16542 0.16964 0.17216 0.17498 0.18287 0.18827 0.20378 0.21585 0.23184 0.23664 0.24439 0.28631 0.30091 0.31299 0.32698 0.35880 0.37048 0.37324 0.38603 0.39123 0.39744 0.40022 0.41215 0.42205 0.42795 0.43110 0.44832 0.45223 0.47104 0.48334 0.48969 0.52298 0.53249 0.55257 0.56860 0.77577 0.77803 0.78577 0.79803 0.81036 0.83413 0.84522 0.84877 0.86049 0.86589 0.87934 0.88496 0.89423 0.89875 0.91108 0.92095 0.93083 0.93638 0.93813 0.94204 0.95070 0.96142 0.96439 0.97421 0.99222 1.00688 1.04136 1.06385 1.11495 1.12591 1.12946 1.13701 1.14026 1.14656 1.16327 1.17526 1.18401 1.19216 1.19581 1.21299 1.23090 1.25162 1.27296 1.28290 1.28590 1.31316 1.32272 1.33706 1.34148 1.35000 1.37637 1.38203 1.39640 1.40940 1.42766 1.44581 1.45449 1.46601 1.48151 1.50829 1.52301 1.52920 1.53814 1.55656 1.56872 1.58603 1.61549 1.64942 1.66393 1.68832 1.73956 1.78918 1.79799 1.84888 1.85192 1.89294 1.90119 1.90296 1.90866 1.95280 1.95921 2.03085 2.07406 2.10275 2.11387 2.12207 2.14117 2.16860 2.18886 2.22562 2.23204 2.24251 2.24663 2.25728 2.28346 2.33691 2.34826 2.38644 2.40590 2.43661 2.43744 2.47134 2.50643 2.53060 2.57889 2.59407 2.61669 2.64368 2.66127 2.67166 2.71295 2.75060 2.93763 2.94786 2.95806 2.96091 2.97292 2.99926 3.00254 3.00499 3.00710 3.01403 3.01536 3.03048 3.04119 3.04803 3.05786 3.09858 3.14391 3.15318 3.15728 3.17760 3.18356 3.18777 3.19267 3.19705 3.22474 3.24245 3.47277 3.55845 3.56179 3.56702 3.57403 3.59076 3.60149 3.60847 3.62691 3.69783 3.72114 3.73071 3.73839 3.77365 3.78227 3.78597 3.79950 3.81645 3.84094 4.80254 4.80684 4.83013 4.85038 4.85501 4.87490 4.91264 4.92088 4.98571 5.18431 5.22953 5.24806 5.24987 5.25805 5.29697 5.33909 5.35549 5.48718 5.49078 5.50540 5.51878 5.53242 5.55096 5.57268 5.59275 5.60570 5.69752 49.71809 49.72998 49.74170 49.75171 49.76562 49.78037 49.78982 49.80647 49.85127 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 -0.650262 0.333002 0.320237 0.451313 0.347903 0.303401 -0.623777 0.307498 -0.550634 0.416425 0.306096 0.463874 -0.634002 0.305021 -0.655357 0.366441 -0.616706 0.307892 -0.890022 0.427167 0.535859 -0.671655 0.347154 0.325539 -0.767464 0.347088 0.520864 0.327105 1.00000 4.44782534e-01 4.85037285e-01 4.65955372e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1305 1.2328 1.1843 2.0495 -6.4715 -10.9451 -44.4191 -0.5723 0.9816 -1.1811 14.1404 9.6668 -23.8072 -0.5723 0.9816 -1.1811 183.4914 69.0231 24.9298 -67.1413 42.4708 -14.7326 -6.1194 -12.6152 -13.4371 5.4719 -232.1628 -324.5005 -355.0358 173.1899 27.4188 -222.7146 -36.7752 2.1080 16.6807 -278.4073 -417.4790 -144.2712 -27.1142 -15.9326 -19.6877 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.6587744 4.523E-9 6.731E-6 -4.5500139,3.7619002,0.7881137,-8.1732161,-9.3773241,-8.1698663 C01 [X(H19O9)] -0.6864956 -0.3226477 0.2735495 0.000004226 0.000009865 -0.000002505 -0.000012016 -0.000007334 -0.000004324 0.000001966 -0.000001346 -0.000002630 0.000004095 -0.000004812 -0.000001502 0.000006305 -0.000002706 -0.000005577 -0.000004154 -0.000001844 0.000005264 -0.000004444 0.000002081 0.000004058 -0.000000706 0.000000614 -0.000002214 0.000016404 0.000015772 0.000005462 -0.000017799 0.000008722 -0.000012913 -0.000000548 0.000001431 -0.000000717 -0.000010890 -0.000020325 -0.000003354 -0.000003883 0.000002592 0.000005261 0.000003506 0.000000624 -0.000003771 -0.000002710 -0.000004233 0.000001935 0.000002016 0.000001031 0.000001020 0.000004859 -0.000004426 -0.000005071 -0.000001078 0.000001862 0.000000825 0.000006941 0.000013793 0.000010549 0.000000257 -0.000010976 0.000007185 0.000004308 -0.000013180 -0.000003619 -0.000006555 -0.000000874 -0.000006442 0.000001389 -0.000000324 0.000008315 0.000005309 -0.000000805 0.000000688 0.000014891 0.000007045 0.000009729 -0.000005622 0.000000475 -0.000005371 -0.000005578 0.000004575 -0.000001143 -0.000000490 0.000002702 0.000000861 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:-1.1444,-1.2062,-.9931;-1.2977,-.2628,-.7603;-1.9546,-1.53,-1.4026;1.8143,.3892,.6454;.7907,1.0039,-2.8061;-.3346,-4.0989,3.835;-2.6738,3.2241,.6831;-3.5468,3.4122,.3224;1.0037,.4718,1.2512;.2835,.9617,.7315;-2.479,3.9294,1.3095;.645,-.4978,1.4346;.3403,1.8417,-2.602;.8655,2.5559,-2.9755;2.857,.1845,-.4945;2.474,-.304,-1.2509;-.744,-3.2658,3.5779;-1.2501,-2.9626,4.3389;-.861,1.4263,-.2658;-.4648,1.7707,-1.1045;-1.5204,2.0792,.0578;1.2066,-.8463,-2.4508;.3773,-1.1515,-2.0232;1.4032,-1.4673,-3.161;.1255,-1.8386,1.4383;-.4848,-1.963,.6926;-.2002,-2.3289,2.2237;3.7622,-.1131,-.36; Gaussian 16 GINC-CIBELES2-196 LAMSABHI Optimization basicity/ CONF100 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:-1.1444,-1.2062,-.9931;-1.2977,-.2628,-.7603;-1.9546,-1.53,-1.4026;1.8143,.3892,.6454;.7907,1.0039,-2.8061;-.3346,-4.0989,3.835;-2.6738,3.2241,.6831;-3.5468,3.4122,.3224;1.0037,.4718,1.2512;.2835,.9617,.7315;-2.479,3.9294,1.3095;.645,-.4978,1.4346;.3403,1.8417,-2.602;.8655,2.5559,-2.9755;2.857,.1845,-.4945;2.474,-.304,-1.2509;-.744,-3.2658,3.5779;-1.2501,-2.9626,4.3389;-.861,1.4264,-.2658;-.4648,1.7707,-1.1045;-1.5204,2.0792,.0578;1.2066,-.8463,-2.4508;.3773,-1.1515,-2.0232;1.4032,-1.4673,-3.161;.1255,-1.8386,1.4383;-.4848,-1.963,.6926;-.2002,-2.3289,2.2237;3.7622,-.1131,-.36; Optimization basicity/ CONF100 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/CONF100/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 1 1 1 2 4 4 5 6 7 7 7 9 9 10 12 13 13 15 15 16 17 17 19 19 22 22 25 25 2 3 23 19 9 15 13 17 8 11 21 10 12 19 25 14 20 16 28 22 18 27 20 21 23 24 26 27 0.9837 0.9638 1.8384 1.8134 1.0152 1.5584 0.9728 0.9633 0.9631 0.9632 1.7413 1.0143 1.0499 1.5875 1.4379 0.962 1.7017 0.9785 0.9624 1.8276 0.9629 1.7342 0.9894 0.9828 0.9817 0.9637 0.9716 0.9815 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 8 8 11 4 4 10 5 5 14 4 4 16 15 6 6 18 2 2 2 10 10 20 16 16 23 1 12 12 26 1 1 1 2 7 7 7 9 9 9 13 13 13 15 15 15 16 17 17 17 19 19 19 19 19 19 22 22 22 23 25 25 25 3 23 23 19 11 21 21 10 12 12 14 20 20 16 28 28 22 18 27 27 10 20 21 20 21 21 23 24 24 22 26 27 27 106.963 103.4787 117.8818 156.97 106.4898 126.4617 125.5233 107.4889 107.572 107.03 107.7748 111.5681 129.1204 111.6607 124.5933 108.7738 157.9846 106.5402 122.8507 127.7277 94.1445 100.9177 123.1617 110.2278 118.1255 108.4522 113.0856 122.2475 107.0376 162.2778 110.1397 125.9968 109.9838 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 9 9 9 13 7 17 9 9 9 13 7 17 4 10 12 20 21 27 4 10 12 20 21 27 15 19 25 19 19 25 15 19 25 19 19 25 1 16 1 4 18 7 1 16 1 4 18 7 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 169.1884 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.6711 170.9366 170.1131 178.4957 182.5978 177.4254 169.8253 175.6165 195.805 181.094 181.1905 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 3 23 2 3 1 1 1 8 8 8 11 11 11 10 10 12 12 4 4 4 12 12 12 4 4 10 10 5 5 5 14 14 14 4 28 15 15 6 6 18 18 16 24 1 1 1 1 2 2 2 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 15 15 16 16 17 17 17 17 22 22 2 2 23 23 19 19 19 19 19 19 19 19 19 15 15 15 15 19 19 19 19 19 19 25 25 25 25 19 19 19 19 19 19 16 16 22 22 25 25 25 25 23 23 19 19 22 22 10 20 21 2 10 20 2 10 20 16 28 16 28 2 20 21 2 20 21 26 27 26 27 2 10 21 2 10 21 22 22 23 24 12 26 12 26 1 1 -165.7953 -40.6341 15.3505 133.1404 -37.1684 74.364 -164.8987 -45.331 -160.9497 72.8274 150.0276 34.409 -91.814 -57.6366 169.6895 54.207 -78.467 87.414 -13.9779 -142.6863 -24.4029 -125.7947 105.4969 -87.6268 136.7551 24.9118 -110.7063 -38.8911 55.6551 -168.3248 -174.1252 -79.5789 56.4411 34.5299 175.81 -51.5623 178.2341 -119.5313 103.2516 38.8966 -98.3205 55.5162 -166.9844 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00018 0.00031 0.00054 0.00065 0.00079 0.00089 0.00097 0.00164 0.00181 0.00202 0.00247 0.00413 0.00446 0.00534 0.00694 0.00745 0.00873 0.01040 0.01051 0.01112 0.01131 0.01208 0.01250 0.01280 0.01319 0.01446 0.01521 0.01671 0.01777 0.01820 0.01833 0.01849 0.01956 0.02090 0.02128 0.02314 0.02322 0.02433 0.02662 0.03075 0.03605 0.03946 0.04129 0.05064 0.05128 0.05682 0.05826 0.06247 0.07515 0.08218 0.08498 0.09054 0.09850 0.10217 0.10308 0.10617 0.11749 0.30566 0.33780 0.37328 0.40478 0.42950 0.45703 0.45992 0.46911 0.47402 0.47946 0.48183 0.50043 0.53200 0.53480 0.53490 0.53515 0.53890 0.53973 0.53992 0.54028 0.54975 Angle between quadratic step and forces= 70.97 degrees. 1 2 0.00072288 0.00000046 0.00000039 0.00000006 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 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 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 1.85890 1.82140 3.47399 3.42685 1.91851 2.94494 1.83840 1.82031 1.82003 1.82019 3.29055 1.91667 1.98411 3.00003 2.71723 1.81783 3.21582 1.84914 1.81863 3.45367 1.81971 3.27715 1.86975 1.85713 1.85511 1.82104 1.83614 1.85470 1.86686 1.80604 2.05742 2.73964 1.85860 2.20717 2.19080 1.87603 1.87749 1.86803 1.88103 1.94723 2.25358 1.94885 2.17456 1.89846 2.75735 1.85948 2.14415 2.22927 1.64313 1.76135 2.14958 1.92384 2.06168 1.89285 1.97372 2.13362 1.86816 2.83228 1.92230 2.19906 1.91958 2.95289 2.99623 2.98341 2.96903 3.11534 3.18693 3.09666 2.96401 3.06509 3.41744 3.16069 3.16237 -2.89367 -0.70920 0.26792 2.32374 -0.64871 1.29790 -2.87802 -0.79118 -2.80910 1.27108 2.61848 0.60055 -1.60246 -1.00595 2.96164 0.94609 -1.36951 1.52566 -0.24396 -2.49035 -0.42591 -2.19553 1.84127 -1.52938 2.38683 0.43479 -1.93219 -0.67878 0.97137 -2.93782 -3.03906 -1.38891 0.98508 0.60266 3.06846 -0.89993 3.11077 -2.08621 1.80208 0.67887 -1.71602 0.96894 -2.91443 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 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 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 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-0.00075 -0.00073 0.00081 0.00036 0.00038 0.00003 -0.00055 -0.00008 -0.00065 -0.00009 0.00015 0.00007 -0.00004 0.00019 0.00011 -0.00003 0.00062 0.00003 0.00068 -0.00032 -0.00002 0.00003 -0.00141 -0.00112 -0.00106 -0.00042 0.00013 0.00049 0.00082 -0.00153 -0.00077 -0.00172 -0.00096 0.00112 0.00073 -0.00005 0.00000 -0.00007 0.00072 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00037 0.00010 0.00010 -0.00052 -0.00018 0.00000 0.00022 -0.00001 -0.00001 0.00014 0.00001 0.00013 -0.00004 -0.00003 -0.00000 -0.00000 0.00002 0.00000 0.00003 0.00044 -0.00020 -0.00075 -0.00002 -0.00010 -0.00010 0.00008 -0.00005 -0.00010 -0.00001 0.00039 0.00027 0.00015 0.00023 0.00005 -0.00013 -0.00004 0.00045 -0.00048 0.00036 -0.00034 -0.00015 -0.00018 0.00014 0.00009 -0.00015 -0.00020 0.00004 0.00026 -0.00013 -0.00020 -0.00010 -0.00000 0.00016 0.00010 -0.00001 -0.00015 -0.00015 0.00002 -0.00004 0.00007 -0.00008 0.00003 0.00013 -0.00024 -0.00022 -0.00102 -0.00077 0.00057 0.00042 0.00016 -0.00029 -0.00075 -0.00073 0.00081 0.00036 0.00038 0.00003 -0.00055 -0.00008 -0.00065 -0.00009 0.00015 0.00007 -0.00004 0.00019 0.00011 -0.00003 0.00062 0.00003 0.00068 -0.00032 -0.00002 0.00003 -0.00141 -0.00112 -0.00106 -0.00042 0.00013 0.00049 0.00082 -0.00153 -0.00077 -0.00172 -0.00096 0.00112 0.00073 1.85885 1.82140 3.47392 3.42757 1.91849 2.94495 1.83841 1.82032 1.82003 1.82019 3.29091 1.91677 1.98421 2.99952 2.71705 1.81783 3.21604 1.84913 1.81863 3.45382 1.81971 3.27728 1.86972 1.85710 1.85511 1.82104 1.83616 1.85470 1.86689 1.80649 2.05722 2.73889 1.85858 2.20707 2.19069 1.87611 1.87743 1.86792 1.88101 1.94762 2.25385 1.94899 2.17479 1.89851 2.75722 1.85944 2.14460 2.22879 1.64350 1.76101 2.14943 1.92366 2.06182 1.89294 1.97357 2.13342 1.86820 2.83254 1.92217 2.19886 1.91948 2.95289 2.99639 2.98350 2.96902 3.11518 3.18678 3.09668 2.96397 3.06516 3.41737 3.16071 3.16250 -2.89392 -0.70942 0.26690 2.32297 -0.64814 1.29832 -2.87787 -0.79147 -2.80985 1.27035 2.61929 0.60091 -1.60207 -1.00592 2.96109 0.94601 -1.37016 1.52557 -0.24381 -2.49028 -0.42596 -2.19534 1.84137 -1.52940 2.38745 0.43482 -1.93151 -0.67910 0.97134 -2.93779 -3.04047 -1.39004 0.98402 0.60224 3.06859 -0.89945 3.11159 -2.08774 1.80131 0.67716 -1.71698 0.97006 -2.91369 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000004 0.003861 0.000723 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.327326e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 588.0154928620 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) -0.0234311295 0.000000 0.983689 0.000000 0.963844 1.565208 0.000000 3.739413 3.476370 4.699104 0.000000 3.451894 3.186009 3.990775 3.652156 0.000000 5.686314 6.063038 6.054471 5.910511 8.450360 0.000000 4.977521 4.016886 5.241055 5.308551 5.395019 8.308578 0.000000 5.369461 4.442534 5.471369 6.163079 5.865188 8.892330 0.963116 0.000000 3.530770 3.143558 4.449834 1.015233 4.097499 5.418366 4.628395 5.496883 0.000000 3.116483 2.494974 3.971368 1.636557 3.573990 5.968518 3.723786 4.565477 1.014259 0.000000 5.784196 4.822235 6.118444 5.604131 6.015591 8.685065 0.963204 1.543369 4.907953 4.095494 0.000000 3.097892 2.940492 3.984044 1.666347 4.501013 4.437328 5.042919 5.839132 1.049948 1.659785 5.419840 0.000000 3.752707 3.240990 4.251303 3.850745 0.972839 8.785356 4.667788 5.111573 4.142937 3.448233 5.254264 4.675497 0.000000 4.703503 4.187066 5.207816 4.325013 1.563055 9.597400 5.134085 5.574724 4.714578 4.077043 5.606575 5.368641 0.961953 0.000000 4.265375 4.187106 5.187979 1.558393 3.206917 6.875954 6.419920 7.217568 2.562111 2.954630 6.763985 3.013289 3.677164 3.967958 0.000000 3.738031 3.803653 4.597608 2.124107 2.638684 6.939455 6.533585 7.248105 3.003975 3.214055 7.000699 3.254950 3.313945 3.706822 0.978524 0.000000 5.029491 5.305117 5.411451 5.338784 7.831962 0.963268 7.363534 7.940334 4.736811 5.198907 7.741180 3.766260 8.090340 8.912302 6.438619 6.514950 0.000000 5.614866 5.770075 5.959398 5.853800 8.423116 1.543793 7.325776 7.876911 5.138990 5.546659 7.628061 4.254653 8.590023 9.403778 7.080595 7.223814 0.962948 0.000000 2.745799 1.813408 3.350867 3.010435 3.059314 6.900876 2.723715 3.391621 2.586370 1.587550 3.371172 2.976777 2.659661 3.405769 3.926520 3.884140 6.066565 6.373214 0.000000 3.055453 2.224202 3.633532 3.188248 2.249330 7.672551 3.191806 3.772137 3.064787 2.141375 3.813727 3.581120 1.701738 2.426312 3.731270 3.600331 6.882472 7.256167 0.989431 0.000000 3.469801 2.490767 3.917617 3.784387 3.833904 7.337822 1.741282 2.439868 3.221707 2.226445 2.430814 3.636685 3.254722 3.888497 4.801716 4.831945 6.446955 6.619826 0.982753 1.600097 0.000000 2.789507 3.077253 3.399813 3.388543 1.929390 7.243316 6.437938 6.958441 3.934835 3.774644 7.108518 3.941174 2.828254 3.459342 2.759267 1.827604 6.782551 7.524244 3.770163 3.384500 4.721041 0.000000 1.838358 2.278203 2.442499 3.400006 2.330152 6.596377 5.981572 6.459685 3.707938 3.473140 6.714243 3.529169 3.048955 3.858824 3.204804 2.389732 6.090894 6.812121 3.356673 3.176863 4.285960 0.981684 0.000000 3.355277 3.809013 3.790768 4.254887 2.570622 7.673876 7.308083 7.774666 4.835948 4.722813 8.011314 4.757488 3.520233 4.063271 3.457189 2.479559 7.297691 8.094691 4.677803 4.266517 5.611205 0.963654 1.564189 0.000000 2.814987 3.056549 3.534526 2.905737 5.151354 3.326432 5.834124 6.503979 2.478700 2.892369 6.330061 1.437896 5.469466 6.272210 3.910166 3.886115 2.714918 3.401419 3.812709 4.454334 4.468151 4.156686 3.537959 4.787809 0.000000 1.961934 2.379555 2.595676 3.289455 4.761242 3.802600 5.630039 6.197196 2.907878 3.024123 6.251198 1.993421 5.100108 5.974819 4.145888 3.909433 3.176386 3.857597 3.542242 4.143682 4.220792 3.740086 2.962580 4.319677 0.971645 0.000000 3.535455 3.791744 4.106852 3.733151 6.114493 2.397424 6.271131 6.911895 3.199781 3.645254 6.722670 2.165573 6.401044 7.213039 4.801210 4.829467 1.734194 2.445077 4.553625 5.287057 5.085820 5.101693 4.444690 5.683925 0.981465 1.599746 0.000000 5.066600 5.077927 5.981340 2.248942 4.007657 7.090031 7.324451 8.143405 3.247646 3.801056 7.621177 3.617425 4.534060 4.728172 0.962380 1.577920 6.764022 7.437941 4.873682 4.687327 5.734739 3.382391 3.911840 3.904442 4.408688 4.750489 5.223529 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:.1997,-.1771,1.9173;-.3095,.496,1.4121;.1739,.0878,2.8437;.0975,-.8813,-1.7538;-2.712,-1.3978,.5218;5.6083,.0381,.175;-1.7588,3.857,-.2427;-2.1157,4.4364,.4389;.4871,.0426,-1.5949;-.2018,.5794,-1.0792;-1.835,4.3352,-1.0754;1.322,-.0689,-.9681;-3.1557,-.5658,.2824;-3.9453,-.7881,-.2199;-.5843,-2.2819,-1.7088;-.7478,-2.5747,-.7895;4.8455,.6263,.1661;5.175,1.4988,-.074;-1.1911,1.2037,-.0058;-2.0352,.6882,.022;-1.4119,2.1585,-.0795;-1.1518,-2.4331,.9873;-.6075,-1.7623,1.4536;-1.2075,-3.2025,1.5648;2.3034,-.3201,.0524;1.8939,-.2632,.9316;3.2127,.0483,.0814;-.3075,-3.0414,-2.2311; 0.6969805 0.4906555 0.3689675 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= 2.14D-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= 319 319 319 319 319 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.658774404580 -688.658774405 1 6.864492937865e+02 -2.792504931628e+03 8.294048017041e+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= 3.49D+01 1.25D+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= 1.34D+00 2.00D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.07D-02 1.04D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.85D-05 6.01D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 3.48D-08 3.07D-05. 49 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 2.92D-11 5.78D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 1.79D-14 2.03D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 472 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 79.402 1.211 77.744 0.980 0.250 70.149 86.927 0.401 89.606 1.212 -0.240 85.208 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3898.400S Tue Aug 1 12:24:23 2023 -19.29991 -19.27260 -19.27144 -19.26816 -19.26488 -19.26359 -19.25865 -19.25314 -19.25007 -1.20804 -1.16717 -1.16023 -1.15793 -1.15427 -1.14893 -1.14590 -1.13761 -1.13149 -0.70775 -0.70421 -0.69530 -0.68344 -0.67851 -0.67824 -0.67749 -0.67347 -0.67137 -0.66171 -0.58274 -0.56573 -0.55720 -0.54221 -0.53838 -0.52325 -0.52086 -0.50662 -0.49689 -0.47464 -0.46782 -0.46523 -0.45991 -0.45907 -0.45518 -0.45394 -0.44421 -0.12488 -0.09853 -0.09564 -0.08203 -0.06823 -0.06403 -0.03859 -0.02307 -0.01655 -0.01307 -0.00665 -0.00152 0.00369 0.01276 0.01768 0.01930 0.02385 0.03427 0.04053 0.04261 0.04994 0.05896 0.06509 0.07092 0.07378 0.07784 0.08294 0.08827 0.09675 0.10515 0.10742 0.11152 0.11799 0.11989 0.13096 0.13654 0.14570 0.14984 0.15823 0.16542 0.16964 0.17216 0.17498 0.18287 0.18827 0.20378 0.21585 0.23184 0.23664 0.24439 0.28631 0.30091 0.31299 0.32698 0.35880 0.37048 0.37324 0.38603 0.39123 0.39744 0.40022 0.41215 0.42205 0.42795 0.43110 0.44832 0.45223 0.47104 0.48334 0.48969 0.52298 0.53249 0.55257 0.56860 0.77577 0.77803 0.78577 0.79803 0.81036 0.83413 0.84522 0.84877 0.86049 0.86589 0.87934 0.88496 0.89423 0.89875 0.91108 0.92095 0.93083 0.93638 0.93813 0.94204 0.95070 0.96142 0.96439 0.97421 0.99222 1.00688 1.04136 1.06385 1.11495 1.12591 1.12946 1.13701 1.14026 1.14656 1.16327 1.17526 1.18401 1.19216 1.19581 1.21299 1.23090 1.25162 1.27296 1.28290 1.28590 1.31316 1.32272 1.33706 1.34148 1.35000 1.37637 1.38203 1.39640 1.40940 1.42766 1.44581 1.45449 1.46601 1.48151 1.50829 1.52301 1.52920 1.53814 1.55656 1.56872 1.58603 1.61549 1.64942 1.66393 1.68832 1.73956 1.78918 1.79799 1.84888 1.85192 1.89294 1.90119 1.90296 1.90866 1.95280 1.95921 2.03085 2.07406 2.10275 2.11387 2.12207 2.14117 2.16860 2.18886 2.22562 2.23204 2.24251 2.24663 2.25728 2.28346 2.33691 2.34826 2.38644 2.40590 2.43661 2.43744 2.47134 2.50643 2.53060 2.57889 2.59407 2.61669 2.64368 2.66127 2.67166 2.71295 2.75060 2.93763 2.94786 2.95806 2.96091 2.97292 2.99926 3.00254 3.00499 3.00710 3.01403 3.01536 3.03048 3.04119 3.04803 3.05786 3.09858 3.14391 3.15318 3.15728 3.17760 3.18356 3.18777 3.19267 3.19705 3.22474 3.24245 3.47277 3.55845 3.56179 3.56702 3.57403 3.59076 3.60149 3.60847 3.62691 3.69783 3.72114 3.73071 3.73839 3.77365 3.78227 3.78597 3.79950 3.81645 3.84094 4.80254 4.80684 4.83013 4.85038 4.85501 4.87490 4.91264 4.92088 4.98571 5.18431 5.22953 5.24806 5.24987 5.25805 5.29697 5.33909 5.35549 5.48718 5.49078 5.50540 5.51878 5.53242 5.55096 5.57268 5.59275 5.60570 5.69751 49.71809 49.72998 49.74170 49.75171 49.76562 49.78037 49.78982 49.80647 49.85127 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 -0.650262 0.333002 0.320237 0.451313 0.347903 0.303401 -0.623777 0.307498 -0.550634 0.416425 0.306096 0.463874 -0.634002 0.305021 -0.655357 0.366441 -0.616706 0.307892 -0.890022 0.427167 0.535859 -0.671655 0.347154 0.325539 -0.767464 0.347088 0.520864 0.327105 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 0.002977 -0.010183 0.780979 0.018921 0.038189 -0.005413 0.073004 0.001039 0.100488 1.00000 4.44782440e-01 4.85037515e-01 4.65955494e-01 7.94020267e+01 1.21091597e+00 7.77440079e+01 9.80186234e-01 2.49917920e-01 7.01488449e+01 -4.0950 -2.1297 -0.0008 -0.0006 0.0003 1.0618 20.7536 33.5728 42.7281 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 20.7536 33.5720 42.7268 45.0123 53.5053 60.2461 74.8671 84.8488 87.5350 95.9843 98.5270 102.8329 165.5660 176.0048 180.5181 197.3659 203.3991 206.8235 208.0809 226.2887 237.9345 245.5749 255.3971 283.3729 290.5990 311.8325 327.8650 342.6863 359.4625 403.0069 415.6110 425.1806 459.5798 514.7585 535.7671 579.7214 623.8226 648.8100 699.6491 734.4637 764.0812 794.3647 815.0651 828.6929 881.3344 979.0698 1007.0480 1038.4515 1440.1738 1615.0741 1630.3027 1634.8311 1637.1458 1644.1455 1649.3135 1666.7653 1676.6504 1748.6029 1796.8703 2330.9966 2844.0100 2993.5357 3340.1630 3446.8226 3488.7623 3495.9054 3517.2558 3560.4794 3665.1375 3700.4124 3814.9708 3815.5078 3856.5003 3860.9128 3878.9428 3887.7790 3910.9770 3912.1641 4.9558 4.3532 4.8618 5.1960 5.2785 4.5604 4.0790 1.1322 2.9552 1.3551 4.9241 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0.000009724 -0.000005628 0.000000475 -0.000005382 -0.000005583 0.000004566 -0.000001126 -0.000000486 0.000002700 0.000000865 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:-1.1444,-1.2062,-.9931;-1.2977,-.2628,-.7603;-1.9546,-1.53,-1.4026;1.8143,.3892,.6454;.7907,1.0039,-2.8061;-.3346,-4.0989,3.835;-2.6738,3.2241,.6831;-3.5468,3.4122,.3224;1.0037,.4718,1.2512;.2835,.9617,.7315;-2.479,3.9294,1.3095;.645,-.4978,1.4346;.3403,1.8417,-2.602;.8655,2.5559,-2.9755;2.857,.1845,-.4945;2.474,-.304,-1.2509;-.744,-3.2658,3.5779;-1.2501,-2.9626,4.3389;-.861,1.4263,-.2658;-.4648,1.7707,-1.1045;-1.5204,2.0792,.0578;1.2066,-.8463,-2.4508;.3773,-1.1515,-2.0232;1.4032,-1.4673,-3.161;.1255,-1.8386,1.4383;-.4848,-1.963,.6926;-.2002,-2.3289,2.2237;3.7622,-.1131,-.36; 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:-1.1444,-1.2062,-.9931;-1.2977,-.2628,-.7603;-1.9546,-1.53,-1.4026;1.8143,.3892,.6454;.7907,1.0039,-2.8061;-.3346,-4.0989,3.835;-2.6738,3.2241,.6831;-3.5468,3.4122,.3224;1.0037,.4718,1.2512;.2835,.9617,.7315;-2.479,3.9294,1.3095;.645,-.4978,1.4346;.3403,1.8417,-2.602;.8655,2.5559,-2.9755;2.857,.1845,-.4945;2.474,-.304,-1.2509;-.744,-3.2658,3.5779;-1.2501,-2.9626,4.3389;-.861,1.4264,-.2658;-.4648,1.7707,-1.1045;-1.5204,2.0792,.0578;1.2066,-.8463,-2.4508;.3773,-1.1515,-2.0232;1.4032,-1.4673,-3.161;.1255,-1.8386,1.4383;-.4848,-1.963,.6926;-.2002,-2.3289,2.2237;3.7622,-.1131,-.36; 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/ CONF100 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 45 588.0154928620 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) -0.0234311295 0.000000 0.983689 0.000000 0.963844 1.565208 0.000000 3.739413 3.476370 4.699104 0.000000 3.451894 3.186009 3.990775 3.652156 0.000000 5.686314 6.063038 6.054471 5.910511 8.450360 0.000000 4.977521 4.016886 5.241055 5.308551 5.395019 8.308578 0.000000 5.369461 4.442534 5.471369 6.163079 5.865188 8.892330 0.963116 0.000000 3.530770 3.143558 4.449834 1.015233 4.097499 5.418366 4.628395 5.496883 0.000000 3.116483 2.494974 3.971368 1.636557 3.573990 5.968518 3.723786 4.565477 1.014259 0.000000 5.784196 4.822235 6.118444 5.604131 6.015591 8.685065 0.963204 1.543369 4.907953 4.095494 0.000000 3.097892 2.940492 3.984044 1.666347 4.501013 4.437328 5.042919 5.839132 1.049948 1.659785 5.419840 0.000000 3.752707 3.240990 4.251303 3.850745 0.972839 8.785356 4.667788 5.111573 4.142937 3.448233 5.254264 4.675497 0.000000 4.703503 4.187066 5.207816 4.325013 1.563055 9.597400 5.134085 5.574724 4.714578 4.077043 5.606575 5.368641 0.961953 0.000000 4.265375 4.187106 5.187979 1.558393 3.206917 6.875954 6.419920 7.217568 2.562111 2.954630 6.763985 3.013289 3.677164 3.967958 0.000000 3.738031 3.803653 4.597608 2.124107 2.638684 6.939455 6.533585 7.248105 3.003975 3.214055 7.000699 3.254950 3.313945 3.706822 0.978524 0.000000 5.029491 5.305117 5.411451 5.338784 7.831962 0.963268 7.363534 7.940334 4.736811 5.198907 7.741180 3.766260 8.090340 8.912302 6.438619 6.514950 0.000000 5.614866 5.770075 5.959398 5.853800 8.423116 1.543793 7.325776 7.876911 5.138990 5.546659 7.628061 4.254653 8.590023 9.403778 7.080595 7.223814 0.962948 0.000000 2.745799 1.813408 3.350867 3.010435 3.059314 6.900876 2.723715 3.391621 2.586370 1.587550 3.371172 2.976777 2.659661 3.405769 3.926520 3.884140 6.066565 6.373214 0.000000 3.055453 2.224202 3.633532 3.188248 2.249330 7.672551 3.191806 3.772137 3.064787 2.141375 3.813727 3.581120 1.701738 2.426312 3.731270 3.600331 6.882472 7.256167 0.989431 0.000000 3.469801 2.490767 3.917617 3.784387 3.833904 7.337822 1.741282 2.439868 3.221707 2.226445 2.430814 3.636685 3.254722 3.888497 4.801716 4.831945 6.446955 6.619826 0.982753 1.600097 0.000000 2.789507 3.077253 3.399813 3.388543 1.929390 7.243316 6.437938 6.958441 3.934835 3.774644 7.108518 3.941174 2.828254 3.459342 2.759267 1.827604 6.782551 7.524244 3.770163 3.384500 4.721041 0.000000 1.838358 2.278203 2.442499 3.400006 2.330152 6.596377 5.981572 6.459685 3.707938 3.473140 6.714243 3.529169 3.048955 3.858824 3.204804 2.389732 6.090894 6.812121 3.356673 3.176863 4.285960 0.981684 0.000000 3.355277 3.809013 3.790768 4.254887 2.570622 7.673876 7.308083 7.774666 4.835948 4.722813 8.011314 4.757488 3.520233 4.063271 3.457189 2.479559 7.297691 8.094691 4.677803 4.266517 5.611205 0.963654 1.564189 0.000000 2.814987 3.056549 3.534526 2.905737 5.151354 3.326432 5.834124 6.503979 2.478700 2.892369 6.330061 1.437896 5.469466 6.272210 3.910166 3.886115 2.714918 3.401419 3.812709 4.454334 4.468151 4.156686 3.537959 4.787809 0.000000 1.961934 2.379555 2.595676 3.289455 4.761242 3.802600 5.630039 6.197196 2.907878 3.024123 6.251198 1.993421 5.100108 5.974819 4.145888 3.909433 3.176386 3.857597 3.542242 4.143682 4.220792 3.740086 2.962580 4.319677 0.971645 0.000000 3.535455 3.791744 4.106852 3.733151 6.114493 2.397424 6.271131 6.911895 3.199781 3.645254 6.722670 2.165573 6.401044 7.213039 4.801210 4.829467 1.734194 2.445077 4.553625 5.287057 5.085820 5.101693 4.444690 5.683925 0.981465 1.599746 0.000000 5.066600 5.077927 5.981340 2.248942 4.007657 7.090031 7.324451 8.143405 3.247646 3.801056 7.621177 3.617425 4.534060 4.728172 0.962380 1.577920 6.764022 7.437941 4.873682 4.687327 5.734739 3.382391 3.911840 3.904442 4.408688 4.750489 5.223529 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:.1997,-.1771,1.9173;-.3095,.496,1.4121;.1739,.0878,2.8437;.0975,-.8813,-1.7538;-2.712,-1.3978,.5218;5.6083,.0381,.175;-1.7588,3.857,-.2427;-2.1157,4.4364,.4389;.4871,.0426,-1.5949;-.2018,.5794,-1.0792;-1.835,4.3352,-1.0754;1.322,-.0689,-.9681;-3.1557,-.5658,.2824;-3.9453,-.7881,-.2199;-.5843,-2.2819,-1.7088;-.7478,-2.5747,-.7895;4.8455,.6263,.1661;5.175,1.4988,-.074;-1.1911,1.2037,-.0058;-2.0352,.6882,.022;-1.4119,2.1585,-.0795;-1.1518,-2.4331,.9873;-.6075,-1.7623,1.4536;-1.2075,-3.2025,1.5648;2.3034,-.3201,.0524;1.8939,-.2632,.9316;3.2127,.0483,.0814;-.3075,-3.0414,-2.2311; 0.6969805 0.4906555 0.3689675 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= 2.14D-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= 319 319 319 319 319 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.658774404589 -688.658774405 1 6.864492898185e+02 -2.792504930788e+03 8.294048048329e+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. PT49.700S Tue Aug 1 12:24:30 2023 -19.29991 -19.27260 -19.27144 -19.26816 -19.26488 -19.26359 -19.25865 -19.25314 -19.25007 -1.20804 -1.16717 -1.16023 -1.15793 -1.15427 -1.14893 -1.14590 -1.13761 -1.13149 -0.70775 -0.70421 -0.69530 -0.68344 -0.67851 -0.67824 -0.67749 -0.67347 -0.67137 -0.66171 -0.58274 -0.56573 -0.55720 -0.54221 -0.53838 -0.52325 -0.52086 -0.50662 -0.49689 -0.47464 -0.46782 -0.46523 -0.45991 -0.45907 -0.45518 -0.45394 -0.44421 -0.12488 -0.09853 -0.09564 -0.08203 -0.06823 -0.06403 -0.03859 -0.02307 -0.01655 -0.01307 -0.00665 -0.00152 0.00369 0.01276 0.01768 0.01930 0.02385 0.03427 0.04053 0.04261 0.04994 0.05896 0.06509 0.07092 0.07378 0.07784 0.08294 0.08827 0.09675 0.10515 0.10742 0.11152 0.11799 0.11989 0.13096 0.13654 0.14570 0.14984 0.15823 0.16542 0.16964 0.17216 0.17498 0.18287 0.18827 0.20378 0.21585 0.23184 0.23664 0.24439 0.28631 0.30091 0.31299 0.32698 0.35880 0.37048 0.37324 0.38603 0.39123 0.39744 0.40022 0.41215 0.42205 0.42795 0.43110 0.44832 0.45223 0.47104 0.48334 0.48969 0.52298 0.53249 0.55257 0.56860 0.77577 0.77803 0.78577 0.79803 0.81036 0.83413 0.84522 0.84877 0.86049 0.86589 0.87934 0.88496 0.89423 0.89875 0.91108 0.92095 0.93083 0.93638 0.93813 0.94204 0.95070 0.96142 0.96439 0.97421 0.99222 1.00688 1.04136 1.06385 1.11495 1.12591 1.12946 1.13701 1.14026 1.14656 1.16327 1.17526 1.18401 1.19216 1.19581 1.21299 1.23090 1.25162 1.27296 1.28290 1.28590 1.31316 1.32272 1.33706 1.34148 1.35000 1.37637 1.38203 1.39640 1.40940 1.42766 1.44581 1.45449 1.46601 1.48151 1.50829 1.52301 1.52920 1.53814 1.55656 1.56872 1.58603 1.61549 1.64942 1.66393 1.68832 1.73956 1.78918 1.79799 1.84888 1.85192 1.89294 1.90119 1.90296 1.90866 1.95280 1.95921 2.03085 2.07406 2.10275 2.11387 2.12207 2.14117 2.16860 2.18886 2.22562 2.23204 2.24251 2.24663 2.25728 2.28346 2.33691 2.34826 2.38644 2.40590 2.43661 2.43744 2.47134 2.50643 2.53060 2.57889 2.59407 2.61669 2.64368 2.66127 2.67166 2.71295 2.75060 2.93763 2.94786 2.95806 2.96091 2.97292 2.99926 3.00254 3.00499 3.00710 3.01403 3.01536 3.03048 3.04119 3.04803 3.05786 3.09858 3.14391 3.15318 3.15728 3.17760 3.18356 3.18777 3.19267 3.19705 3.22474 3.24245 3.47277 3.55845 3.56179 3.56702 3.57403 3.59076 3.60149 3.60847 3.62691 3.69783 3.72114 3.73071 3.73839 3.77365 3.78227 3.78597 3.79950 3.81645 3.84094 4.80254 4.80684 4.83013 4.85038 4.85501 4.87490 4.91264 4.92088 4.98571 5.18431 5.22953 5.24806 5.24987 5.25805 5.29697 5.33909 5.35549 5.48718 5.49078 5.50540 5.51878 5.53242 5.55096 5.57268 5.59275 5.60570 5.69752 49.71809 49.72998 49.74170 49.75171 49.76562 49.78037 49.78982 49.80647 49.85127 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 -0.650261 0.333002 0.320237 0.451313 0.347902 0.303401 -0.623777 0.307498 -0.550634 0.416425 0.306096 0.463874 -0.634002 0.305021 -0.655357 0.366441 -0.616706 0.307892 -0.890022 0.427167 0.535859 -0.671655 0.347154 0.325539 -0.767464 0.347088 0.520864 0.327105 1.00000 1.1305 1.2328 1.1843 2.0495 -6.4715 -10.9451 -44.4191 -0.5723 0.9816 -1.1811 14.1404 9.6668 -23.8072 -0.5723 0.9816 -1.1811 183.4913 69.0231 24.9298 -67.1413 42.4708 -14.7326 -6.1194 -12.6152 -13.4371 5.4719 -232.1628 -324.5006 -355.0359 173.1899 27.4188 -222.7146 -36.7752 2.1080 16.6807 -278.4073 -417.4790 -144.2713 -27.1142 -15.9326 -19.6877 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-196 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF100 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6587744 RMSD=9.251e-10 Dipole=-0.6864957,-0.3226477,0.2735495 Quadrupole=-4.5500142,3.7619006,0.7881136,-8.1732155,-9.3773245,-8.1698666 PG=C01 [X(H19O9)] 0 -1.1443714113 -1.2061588035 -0.9930782107 0 -1.2976648595 -0.2627798871 -0.7603111748 0 -1.9545543371 -1.5299761521 -1.402640492 0 1.8142553403 0.3891746288 0.6454105933 0 0.7906654667 1.003888822 -2.8060573269 0 -0.3345915467 -4.0989427586 3.8349881998 0 -2.6738087873 3.2240598717 0.6831380136 0 -3.5467696626 3.4121888801 0.322389737 0 1.0037284384 0.4717662818 1.2511524681 0 0.2835120966 0.9616503429 0.7315145241 0 -2.4790262772 3.9293687443 1.3095251087 0 0.6449613343 -0.4977894259 1.434561437 0 0.340343874 1.8417426728 -2.6020296353 0 0.8655350109 2.5559295692 -2.9754787281 0 2.85698702 0.1845171484 -0.4945081477 0 2.4739896819 -0.3040168031 -1.2509188181 0 -0.7439988602 -3.2657845895 3.5778542588 0 -1.2500942057 -2.9626364363 4.3389311801 0 -0.8609538965 1.426349526 -0.2657653517 0 -0.4648143289 1.7706819915 -1.104504026 0 -1.5203974115 2.0792444696 0.0577547129 0 1.2065775537 -0.8463397409 -2.4507891784 0 0.377291824 -1.1515328499 -2.0231842433 0 1.4031723188 -1.467341823 -3.1609550855 0 0.1255438425 -1.8385863236 1.4382795268 0 -0.4847934679 -1.9629874239 0.6925532458 0 -0.2001523096 -2.3288560636 2.2236660143 0 3.7622430662 -0.113115432 -0.3599694525 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:-1.1444,-1.2062,-.9931;-1.2977,-.2628,-.7603;-1.9546,-1.53,-1.4026;1.8143,.3892,.6454;.7907,1.0039,-2.8061;-.3346,-4.0989,3.835;-2.6738,3.2241,.6831;-3.5468,3.4122,.3224;1.0037,.4718,1.2512;.2835,.9617,.7315;-2.479,3.9294,1.3095;.645,-.4978,1.4346;.3403,1.8417,-2.602;.8655,2.5559,-2.9755;2.857,.1845,-.4945;2.474,-.304,-1.2509;-.744,-3.2658,3.5779;-1.2501,-2.9626,4.3389;-.861,1.4264,-.2658;-.4648,1.7707,-1.1045;-1.5204,2.0792,.0578;1.2066,-.8463,-2.4508;.3773,-1.1515,-2.0232;1.4032,-1.4673,-3.161;.1255,-1.8386,1.4383;-.4848,-1.963,.6926;-.2002,-2.3289,2.2237;3.7622,-.1131,-.36; 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/ CONF100 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 45 588.0154928620 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) -0.0234311295 0.000000 0.983689 0.000000 0.963844 1.565208 0.000000 3.739413 3.476370 4.699104 0.000000 3.451894 3.186009 3.990775 3.652156 0.000000 5.686314 6.063038 6.054471 5.910511 8.450360 0.000000 4.977521 4.016886 5.241055 5.308551 5.395019 8.308578 0.000000 5.369461 4.442534 5.471369 6.163079 5.865188 8.892330 0.963116 0.000000 3.530770 3.143558 4.449834 1.015233 4.097499 5.418366 4.628395 5.496883 0.000000 3.116483 2.494974 3.971368 1.636557 3.573990 5.968518 3.723786 4.565477 1.014259 0.000000 5.784196 4.822235 6.118444 5.604131 6.015591 8.685065 0.963204 1.543369 4.907953 4.095494 0.000000 3.097892 2.940492 3.984044 1.666347 4.501013 4.437328 5.042919 5.839132 1.049948 1.659785 5.419840 0.000000 3.752707 3.240990 4.251303 3.850745 0.972839 8.785356 4.667788 5.111573 4.142937 3.448233 5.254264 4.675497 0.000000 4.703503 4.187066 5.207816 4.325013 1.563055 9.597400 5.134085 5.574724 4.714578 4.077043 5.606575 5.368641 0.961953 0.000000 4.265375 4.187106 5.187979 1.558393 3.206917 6.875954 6.419920 7.217568 2.562111 2.954630 6.763985 3.013289 3.677164 3.967958 0.000000 3.738031 3.803653 4.597608 2.124107 2.638684 6.939455 6.533585 7.248105 3.003975 3.214055 7.000699 3.254950 3.313945 3.706822 0.978524 0.000000 5.029491 5.305117 5.411451 5.338784 7.831962 0.963268 7.363534 7.940334 4.736811 5.198907 7.741180 3.766260 8.090340 8.912302 6.438619 6.514950 0.000000 5.614866 5.770075 5.959398 5.853800 8.423116 1.543793 7.325776 7.876911 5.138990 5.546659 7.628061 4.254653 8.590023 9.403778 7.080595 7.223814 0.962948 0.000000 2.745799 1.813408 3.350867 3.010435 3.059314 6.900876 2.723715 3.391621 2.586370 1.587550 3.371172 2.976777 2.659661 3.405769 3.926520 3.884140 6.066565 6.373214 0.000000 3.055453 2.224202 3.633532 3.188248 2.249330 7.672551 3.191806 3.772137 3.064787 2.141375 3.813727 3.581120 1.701738 2.426312 3.731270 3.600331 6.882472 7.256167 0.989431 0.000000 3.469801 2.490767 3.917617 3.784387 3.833904 7.337822 1.741282 2.439868 3.221707 2.226445 2.430814 3.636685 3.254722 3.888497 4.801716 4.831945 6.446955 6.619826 0.982753 1.600097 0.000000 2.789507 3.077253 3.399813 3.388543 1.929390 7.243316 6.437938 6.958441 3.934835 3.774644 7.108518 3.941174 2.828254 3.459342 2.759267 1.827604 6.782551 7.524244 3.770163 3.384500 4.721041 0.000000 1.838358 2.278203 2.442499 3.400006 2.330152 6.596377 5.981572 6.459685 3.707938 3.473140 6.714243 3.529169 3.048955 3.858824 3.204804 2.389732 6.090894 6.812121 3.356673 3.176863 4.285960 0.981684 0.000000 3.355277 3.809013 3.790768 4.254887 2.570622 7.673876 7.308083 7.774666 4.835948 4.722813 8.011314 4.757488 3.520233 4.063271 3.457189 2.479559 7.297691 8.094691 4.677803 4.266517 5.611205 0.963654 1.564189 0.000000 2.814987 3.056549 3.534526 2.905737 5.151354 3.326432 5.834124 6.503979 2.478700 2.892369 6.330061 1.437896 5.469466 6.272210 3.910166 3.886115 2.714918 3.401419 3.812709 4.454334 4.468151 4.156686 3.537959 4.787809 0.000000 1.961934 2.379555 2.595676 3.289455 4.761242 3.802600 5.630039 6.197196 2.907878 3.024123 6.251198 1.993421 5.100108 5.974819 4.145888 3.909433 3.176386 3.857597 3.542242 4.143682 4.220792 3.740086 2.962580 4.319677 0.971645 0.000000 3.535455 3.791744 4.106852 3.733151 6.114493 2.397424 6.271131 6.911895 3.199781 3.645254 6.722670 2.165573 6.401044 7.213039 4.801210 4.829467 1.734194 2.445077 4.553625 5.287057 5.085820 5.101693 4.444690 5.683925 0.981465 1.599746 0.000000 5.066600 5.077927 5.981340 2.248942 4.007657 7.090031 7.324451 8.143405 3.247646 3.801056 7.621177 3.617425 4.534060 4.728172 0.962380 1.577920 6.764022 7.437941 4.873682 4.687327 5.734739 3.382391 3.911840 3.904442 4.408688 4.750489 5.223529 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:.1997,-.1771,1.9173;-.3095,.496,1.4121;.1739,.0878,2.8437;.0975,-.8813,-1.7538;-2.712,-1.3978,.5218;5.6083,.0381,.175;-1.7588,3.857,-.2427;-2.1157,4.4364,.4389;.4871,.0426,-1.5949;-.2018,.5794,-1.0792;-1.835,4.3352,-1.0754;1.322,-.0689,-.9681;-3.1557,-.5658,.2824;-3.9453,-.7881,-.2199;-.5843,-2.2819,-1.7088;-.7478,-2.5747,-.7895;4.8455,.6263,.1661;5.175,1.4988,-.074;-1.1911,1.2037,-.0058;-2.0352,.6882,.022;-1.4119,2.1585,-.0795;-1.1518,-2.4331,.9873;-.6075,-1.7623,1.4536;-1.2075,-3.2025,1.5648;2.3034,-.3201,.0524;1.8939,-.2632,.9316;3.2127,.0483,.0814;-.3075,-3.0414,-2.2311; 0.6969805 0.4906555 0.3689675 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= 2.14D-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= 319 319 319 319 319 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.658774404589 -688.658774405 1 6.864492898185e+02 -2.792504930788e+03 8.294048048329e+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. PT1346.600S Tue Aug 1 12:27:42 2023 -19.29991 -19.27260 -19.27144 -19.26816 -19.26488 -19.26359 -19.25865 -19.25314 -19.25007 -1.20804 -1.16717 -1.16023 -1.15793 -1.15427 -1.14893 -1.14590 -1.13761 -1.13149 -0.70775 -0.70421 -0.69530 -0.68344 -0.67851 -0.67824 -0.67749 -0.67347 -0.67137 -0.66171 -0.58274 -0.56573 -0.55720 -0.54221 -0.53838 -0.52325 -0.52086 -0.50662 -0.49689 -0.47464 -0.46782 -0.46523 -0.45991 -0.45907 -0.45518 -0.45394 -0.44421 -0.12488 -0.09853 -0.09564 -0.08203 -0.06823 -0.06403 -0.03859 -0.02307 -0.01655 -0.01307 -0.00665 -0.00152 0.00369 0.01276 0.01768 0.01930 0.02385 0.03427 0.04053 0.04261 0.04994 0.05896 0.06509 0.07092 0.07378 0.07784 0.08294 0.08827 0.09675 0.10515 0.10742 0.11152 0.11799 0.11989 0.13096 0.13654 0.14570 0.14984 0.15823 0.16542 0.16964 0.17216 0.17498 0.18287 0.18827 0.20378 0.21585 0.23184 0.23664 0.24439 0.28631 0.30091 0.31299 0.32698 0.35880 0.37048 0.37324 0.38603 0.39123 0.39744 0.40022 0.41215 0.42205 0.42795 0.43110 0.44832 0.45223 0.47104 0.48334 0.48969 0.52298 0.53249 0.55257 0.56860 0.77577 0.77803 0.78577 0.79803 0.81036 0.83413 0.84522 0.84877 0.86049 0.86589 0.87934 0.88496 0.89423 0.89875 0.91108 0.92095 0.93083 0.93638 0.93813 0.94204 0.95070 0.96142 0.96439 0.97421 0.99222 1.00688 1.04136 1.06385 1.11495 1.12591 1.12946 1.13701 1.14026 1.14656 1.16327 1.17526 1.18401 1.19216 1.19581 1.21299 1.23090 1.25162 1.27296 1.28290 1.28590 1.31316 1.32272 1.33706 1.34148 1.35000 1.37637 1.38203 1.39640 1.40940 1.42766 1.44581 1.45449 1.46601 1.48151 1.50829 1.52301 1.52920 1.53814 1.55656 1.56872 1.58603 1.61549 1.64942 1.66393 1.68832 1.73956 1.78918 1.79799 1.84888 1.85192 1.89294 1.90119 1.90296 1.90866 1.95280 1.95921 2.03085 2.07406 2.10275 2.11387 2.12207 2.14117 2.16860 2.18886 2.22562 2.23204 2.24251 2.24663 2.25728 2.28346 2.33691 2.34826 2.38644 2.40590 2.43661 2.43744 2.47134 2.50643 2.53060 2.57889 2.59407 2.61669 2.64368 2.66127 2.67166 2.71295 2.75060 2.93763 2.94786 2.95806 2.96091 2.97292 2.99926 3.00254 3.00499 3.00710 3.01403 3.01536 3.03048 3.04119 3.04803 3.05786 3.09858 3.14391 3.15318 3.15728 3.17760 3.18356 3.18777 3.19267 3.19705 3.22474 3.24245 3.47277 3.55845 3.56179 3.56702 3.57403 3.59076 3.60149 3.60847 3.62691 3.69783 3.72114 3.73071 3.73839 3.77365 3.78227 3.78597 3.79950 3.81645 3.84094 4.80254 4.80684 4.83013 4.85038 4.85501 4.87490 4.91264 4.92088 4.98571 5.18431 5.22953 5.24806 5.24987 5.25805 5.29697 5.33909 5.35549 5.48718 5.49078 5.50540 5.51878 5.53242 5.55096 5.57268 5.59275 5.60570 5.69752 49.71809 49.72998 49.74170 49.75171 49.76562 49.78037 49.78982 49.80647 49.85127 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 -0.650261 0.333002 0.320237 0.451313 0.347902 0.303401 -0.623777 0.307498 -0.550634 0.416425 0.306096 0.463874 -0.634002 0.305021 -0.655357 0.366441 -0.616706 0.307892 -0.890022 0.427167 0.535859 -0.671655 0.347154 0.325539 -0.767464 0.347088 0.520864 0.327105 1.00000 1.1305 1.2328 1.1843 2.0495 -6.4715 -10.9451 -44.4191 -0.5723 0.9816 -1.1811 14.1404 9.6668 -23.8072 -0.5723 0.9816 -1.1811 183.4913 69.0231 24.9298 -67.1413 42.4708 -14.7326 -6.1194 -12.6152 -13.4371 5.4719 -232.1628 -324.5006 -355.0359 173.1899 27.4188 -222.7146 -36.7752 2.1080 16.6807 -278.4073 -417.4790 -144.2713 -27.1142 -15.9326 -19.6877 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-196 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF100 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6587744 RMSD=9.251e-10 Dipole=-0.6864957,-0.3226477,0.2735495 Quadrupole=-4.5500142,3.7619006,0.7881136,-8.1732155,-9.3773245,-8.1698666 PG=C01 [X(H19O9)] 0 -1.1443714113 -1.2061588035 -0.9930782107 0 -1.2976648595 -0.2627798871 -0.7603111748 0 -1.9545543371 -1.5299761521 -1.402640492 0 1.8142553403 0.3891746288 0.6454105933 0 0.7906654667 1.003888822 -2.8060573269 0 -0.3345915467 -4.0989427586 3.8349881998 0 -2.6738087873 3.2240598717 0.6831380136 0 -3.5467696626 3.4121888801 0.322389737 0 1.0037284384 0.4717662818 1.2511524681 0 0.2835120966 0.9616503429 0.7315145241 0 -2.4790262772 3.9293687443 1.3095251087 0 0.6449613343 -0.4977894259 1.434561437 0 0.340343874 1.8417426728 -2.6020296353 0 0.8655350109 2.5559295692 -2.9754787281 0 2.85698702 0.1845171484 -0.4945081477 0 2.4739896819 -0.3040168031 -1.2509188181 0 -0.7439988602 -3.2657845895 3.5778542588 0 -1.2500942057 -2.9626364363 4.3389311801 0 -0.8609538965 1.426349526 -0.2657653517 0 -0.4648143289 1.7706819915 -1.104504026 0 -1.5203974115 2.0792444696 0.0577547129 0 1.2065775537 -0.8463397409 -2.4507891784 0 0.377291824 -1.1515328499 -2.0231842433 0 1.4031723188 -1.467341823 -3.1609550855 0 0.1255438425 -1.8385863236 1.4382795268 0 -0.4847934679 -1.9629874239 0.6925532458 0 -0.2001523096 -2.3288560636 2.2236660143 0 3.7622430662 -0.113115432 -0.3599694525 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=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:-1.1444,-1.2062,-.9931;-1.2977,-.2628,-.7603;-1.9546,-1.53,-1.4026;1.8143,.3892,.6454;.7907,1.0039,-2.8061;-.3346,-4.0989,3.835;-2.6738,3.2241,.6831;-3.5468,3.4122,.3224;1.0037,.4718,1.2512;.2835,.9617,.7315;-2.479,3.9294,1.3095;.645,-.4978,1.4346;.3403,1.8417,-2.602;.8655,2.5559,-2.9755;2.857,.1845,-.4945;2.474,-.304,-1.2509;-.744,-3.2658,3.5779;-1.2501,-2.9626,4.3389;-.861,1.4264,-.2658;-.4648,1.7707,-1.1045;-1.5204,2.0792,.0578;1.2066,-.8463,-2.4508;.3773,-1.1515,-2.0232;1.4032,-1.4673,-3.161;.1255,-1.8386,1.4383;-.4848,-1.963,.6926;-.2002,-2.3289,2.2237;3.7622,-.1131,-.36; 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/ CONF100 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 45 588.0154928620 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) -0.0234311295 0.000000 0.983689 0.000000 0.963844 1.565208 0.000000 3.739413 3.476370 4.699104 0.000000 3.451894 3.186009 3.990775 3.652156 0.000000 5.686314 6.063038 6.054471 5.910511 8.450360 0.000000 4.977521 4.016886 5.241055 5.308551 5.395019 8.308578 0.000000 5.369461 4.442534 5.471369 6.163079 5.865188 8.892330 0.963116 0.000000 3.530770 3.143558 4.449834 1.015233 4.097499 5.418366 4.628395 5.496883 0.000000 3.116483 2.494974 3.971368 1.636557 3.573990 5.968518 3.723786 4.565477 1.014259 0.000000 5.784196 4.822235 6.118444 5.604131 6.015591 8.685065 0.963204 1.543369 4.907953 4.095494 0.000000 3.097892 2.940492 3.984044 1.666347 4.501013 4.437328 5.042919 5.839132 1.049948 1.659785 5.419840 0.000000 3.752707 3.240990 4.251303 3.850745 0.972839 8.785356 4.667788 5.111573 4.142937 3.448233 5.254264 4.675497 0.000000 4.703503 4.187066 5.207816 4.325013 1.563055 9.597400 5.134085 5.574724 4.714578 4.077043 5.606575 5.368641 0.961953 0.000000 4.265375 4.187106 5.187979 1.558393 3.206917 6.875954 6.419920 7.217568 2.562111 2.954630 6.763985 3.013289 3.677164 3.967958 0.000000 3.738031 3.803653 4.597608 2.124107 2.638684 6.939455 6.533585 7.248105 3.003975 3.214055 7.000699 3.254950 3.313945 3.706822 0.978524 0.000000 5.029491 5.305117 5.411451 5.338784 7.831962 0.963268 7.363534 7.940334 4.736811 5.198907 7.741180 3.766260 8.090340 8.912302 6.438619 6.514950 0.000000 5.614866 5.770075 5.959398 5.853800 8.423116 1.543793 7.325776 7.876911 5.138990 5.546659 7.628061 4.254653 8.590023 9.403778 7.080595 7.223814 0.962948 0.000000 2.745799 1.813408 3.350867 3.010435 3.059314 6.900876 2.723715 3.391621 2.586370 1.587550 3.371172 2.976777 2.659661 3.405769 3.926520 3.884140 6.066565 6.373214 0.000000 3.055453 2.224202 3.633532 3.188248 2.249330 7.672551 3.191806 3.772137 3.064787 2.141375 3.813727 3.581120 1.701738 2.426312 3.731270 3.600331 6.882472 7.256167 0.989431 0.000000 3.469801 2.490767 3.917617 3.784387 3.833904 7.337822 1.741282 2.439868 3.221707 2.226445 2.430814 3.636685 3.254722 3.888497 4.801716 4.831945 6.446955 6.619826 0.982753 1.600097 0.000000 2.789507 3.077253 3.399813 3.388543 1.929390 7.243316 6.437938 6.958441 3.934835 3.774644 7.108518 3.941174 2.828254 3.459342 2.759267 1.827604 6.782551 7.524244 3.770163 3.384500 4.721041 0.000000 1.838358 2.278203 2.442499 3.400006 2.330152 6.596377 5.981572 6.459685 3.707938 3.473140 6.714243 3.529169 3.048955 3.858824 3.204804 2.389732 6.090894 6.812121 3.356673 3.176863 4.285960 0.981684 0.000000 3.355277 3.809013 3.790768 4.254887 2.570622 7.673876 7.308083 7.774666 4.835948 4.722813 8.011314 4.757488 3.520233 4.063271 3.457189 2.479559 7.297691 8.094691 4.677803 4.266517 5.611205 0.963654 1.564189 0.000000 2.814987 3.056549 3.534526 2.905737 5.151354 3.326432 5.834124 6.503979 2.478700 2.892369 6.330061 1.437896 5.469466 6.272210 3.910166 3.886115 2.714918 3.401419 3.812709 4.454334 4.468151 4.156686 3.537959 4.787809 0.000000 1.961934 2.379555 2.595676 3.289455 4.761242 3.802600 5.630039 6.197196 2.907878 3.024123 6.251198 1.993421 5.100108 5.974819 4.145888 3.909433 3.176386 3.857597 3.542242 4.143682 4.220792 3.740086 2.962580 4.319677 0.971645 0.000000 3.535455 3.791744 4.106852 3.733151 6.114493 2.397424 6.271131 6.911895 3.199781 3.645254 6.722670 2.165573 6.401044 7.213039 4.801210 4.829467 1.734194 2.445077 4.553625 5.287057 5.085820 5.101693 4.444690 5.683925 0.981465 1.599746 0.000000 5.066600 5.077927 5.981340 2.248942 4.007657 7.090031 7.324451 8.143405 3.247646 3.801056 7.621177 3.617425 4.534060 4.728172 0.962380 1.577920 6.764022 7.437941 4.873682 4.687327 5.734739 3.382391 3.911840 3.904442 4.408688 4.750489 5.223529 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:.1997,-.1771,1.9173;-.3095,.496,1.4121;.1739,.0878,2.8437;.0975,-.8813,-1.7538;-2.712,-1.3978,.5218;5.6083,.0381,.175;-1.7588,3.857,-.2427;-2.1157,4.4364,.4389;.4871,.0426,-1.5949;-.2018,.5794,-1.0792;-1.835,4.3352,-1.0754;1.322,-.0689,-.9681;-3.1557,-.5658,.2824;-3.9453,-.7881,-.2199;-.5843,-2.2819,-1.7088;-.7478,-2.5747,-.7895;4.8455,.6263,.1661;5.175,1.4988,-.074;-1.1911,1.2037,-.0058;-2.0352,.6882,.022;-1.4119,2.1585,-.0795;-1.1518,-2.4331,.9873;-.6075,-1.7623,1.4536;-1.2075,-3.2025,1.5648;2.3034,-.3201,.0524;1.8939,-.2632,.9316;3.2127,.0483,.0814;-.3075,-3.0414,-2.2311; 0.6969805 0.4906555 0.3689675 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= 1.29D-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 -688.666649416550 -688.685274670072 -0.018625253523 -688.685357470363 -0.000082800290 -688.685403483542 -0.000046013180 -688.685415922397 -0.000012438854 -688.685416093634 -0.000000171238 -688.685416152329 -0.000000058695 -688.685416154105 -0.000000001776 -688.685416154193 -0.000000000088 -688.685416154 9 6.863827199856e+02 -2.792507345736e+03 8.294471478639e+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. PT1146.400S Tue Aug 1 12:30:05 2023 -19.30053 -19.27194 -19.27064 -19.26787 -19.26504 -19.26332 -19.25869 -19.25403 -19.25031 -1.20759 -1.16576 -1.15914 -1.15682 -1.15314 -1.14782 -1.14512 -1.13719 -1.13076 -0.70724 -0.70380 -0.69405 -0.68237 -0.67775 -0.67713 -0.67621 -0.67222 -0.67062 -0.66079 -0.58315 -0.56572 -0.55735 -0.54252 -0.53847 -0.52384 -0.52116 -0.50702 -0.49801 -0.47458 -0.46783 -0.46566 -0.46073 -0.45991 -0.45610 -0.45538 -0.44529 -0.12585 -0.09924 -0.09636 -0.08323 -0.06944 -0.06487 -0.03981 -0.02432 -0.01798 -0.01432 -0.00753 -0.00256 0.00280 0.01219 0.01652 0.01844 0.02252 0.03266 0.03929 0.04061 0.04794 0.05745 0.06310 0.06882 0.07085 0.07507 0.08122 0.08471 0.09406 0.10221 0.10445 0.10746 0.11449 0.11639 0.12906 0.13378 0.14139 0.14482 0.15204 0.15945 0.16448 0.16669 0.16905 0.17499 0.18300 0.19755 0.20700 0.21899 0.22853 0.23026 0.27478 0.28665 0.29729 0.31319 0.33623 0.34998 0.35339 0.36069 0.36983 0.37213 0.37614 0.38193 0.38786 0.39106 0.39969 0.40539 0.41755 0.42436 0.43611 0.44097 0.45182 0.47242 0.48679 0.49519 0.49631 0.50348 0.51742 0.52400 0.53008 0.54208 0.54354 0.55688 0.56637 0.58023 0.59893 0.60660 0.61126 0.61533 0.62029 0.62853 0.64106 0.64874 0.66481 0.67085 0.67863 0.68746 0.70461 0.71344 0.72577 0.72643 0.73844 0.74373 0.75447 0.76208 0.76956 0.77372 0.78124 0.79294 0.80167 0.80481 0.81620 0.82465 0.83280 0.83729 0.85280 0.85808 0.86133 0.86204 0.87914 0.88259 0.88887 0.89729 0.90696 0.91489 0.91744 0.92827 0.93075 0.94887 0.95286 0.96768 0.97129 0.99230 0.99354 0.99809 1.01074 1.01291 1.01999 1.02613 1.03729 1.04003 1.04496 1.05024 1.06226 1.06574 1.07079 1.08253 1.08865 1.10461 1.11494 1.11854 1.12703 1.13882 1.14872 1.16336 1.17371 1.18933 1.19894 1.20371 1.21436 1.23818 1.24295 1.25277 1.26538 1.26994 1.28108 1.28938 1.30511 1.33123 1.33930 1.35186 1.35875 1.37304 1.38402 1.38470 1.38854 1.40259 1.40568 1.42134 1.43203 1.44294 1.45078 1.46668 1.48045 1.49524 1.50619 1.51842 1.53738 1.55884 1.57232 1.58841 1.61523 1.62290 1.63508 1.66326 1.67297 1.70812 1.73401 1.80057 1.81677 1.85628 1.87460 1.90913 1.96096 2.01250 2.04190 2.05706 2.08052 2.09666 2.10396 2.11077 2.12817 2.21933 2.55485 2.56066 2.57434 2.57951 2.59445 2.60916 2.61356 2.62993 2.65028 2.65829 2.68946 2.70362 2.73738 2.79067 2.80861 2.83192 2.86776 2.88474 2.92430 2.92911 2.96029 2.96790 2.99238 3.02082 3.03730 3.05736 3.07287 3.08612 3.10005 3.10867 3.12242 3.14086 3.15043 3.16371 3.16983 3.17642 3.19508 3.20155 3.20770 3.21030 3.21750 3.22683 3.23783 3.26404 3.27759 3.28580 3.29399 3.29821 3.31379 3.32471 3.32903 3.33102 3.34447 3.36683 3.37308 3.38209 3.38410 3.39743 3.40785 3.41299 3.41836 3.45466 3.46699 3.47627 3.56263 3.56643 3.64653 3.68297 3.70522 3.73513 3.74432 3.75465 3.79287 3.83394 3.83550 3.86340 3.87715 3.88019 3.88381 3.89430 3.91461 3.95109 3.96433 3.97567 3.99370 4.00967 4.01477 4.01843 4.03118 4.05171 4.08976 4.10108 4.10865 4.12316 4.18858 4.21298 4.24433 4.25627 4.28946 4.29601 4.30347 4.33218 4.44772 4.45103 4.48513 4.50220 4.50964 4.51801 4.53167 4.60819 4.62054 4.65544 4.65734 4.66077 4.69393 4.71767 4.74104 4.74895 4.76074 4.76542 4.78806 4.87301 4.88574 4.92883 4.95738 4.98276 4.99299 4.99728 5.00835 5.03341 5.04245 5.05729 5.05912 5.06937 5.08716 5.09650 5.09897 5.10336 5.10487 5.11262 5.12973 5.13078 5.14332 5.15137 5.16242 5.16967 5.18448 5.20185 5.20716 5.22222 5.25076 5.25792 5.27995 5.28910 5.29477 5.31020 5.32226 5.32449 5.33016 5.34947 5.36063 5.37852 5.38265 5.39099 5.40237 5.42691 5.43415 5.43848 5.44720 5.45376 5.45732 5.46208 5.46711 5.48021 5.49240 5.50677 5.52256 5.52819 5.53287 5.55534 5.59853 5.62777 5.63746 5.64179 5.64565 5.65503 5.67369 5.68198 5.72993 5.73394 5.75534 5.79538 6.57468 6.65048 6.79993 6.80853 6.83018 6.84149 6.86293 6.86773 6.87496 6.88262 6.88563 6.88843 6.89003 6.90324 6.91997 6.93421 6.96819 6.99006 7.01671 14.20155 14.20557 14.21638 14.22261 14.22589 14.23149 14.23340 14.23832 14.25007 14.25979 14.27039 14.28280 14.28550 14.28772 14.30239 14.30548 14.31434 14.32790 14.33280 14.34191 14.34653 14.35034 14.35911 14.36505 14.37328 14.39884 14.41271 14.53489 14.53576 14.55003 14.55382 14.56094 14.56281 14.57846 14.59045 14.71366 14.77083 14.89893 14.91615 14.91936 14.92278 14.92901 14.95815 14.96205 14.96312 49.83856 49.84660 49.85562 49.87750 49.88393 49.89714 49.92465 49.94023 49.94846 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 -0.631637 0.365533 0.282643 0.504884 0.334505 0.250491 -0.506044 0.250736 -0.706471 0.496332 0.250033 0.568487 -0.574822 0.245085 -0.617675 0.363022 -0.501072 0.250433 -0.876344 0.436630 0.493108 -0.634065 0.369047 0.282198 -0.752632 0.321203 0.472797 0.263594 1.00000 1.1119 1.1960 1.0755 1.9554 -7.1224 -11.7465 -44.0126 -0.6052 0.9845 -1.0845 13.8381 9.2140 -23.0521 -0.6052 0.9845 -1.0845 177.4721 66.5428 23.3928 -65.0438 40.7551 -13.7291 -6.0257 -12.5878 -13.0933 5.0788 -271.9683 -347.6726 -351.9822 165.2378 28.0435 -213.5369 -35.4264 2.7750 17.0956 -283.9183 -415.3247 -144.8150 -25.5721 -16.4626 -19.1148 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-196 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF100 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6854162 RMSD=8.351e-09 Dipole=-0.647077,-0.3026534,0.2855087 Quadrupole=-4.4238621,3.6966684,0.7271937,-7.8769094,-9.031037,-8.0096856 PG=C01 [X(H19O9)] 0 -1.1443714113 -1.2061588035 -0.9930782107 0 -1.2976648595 -0.2627798871 -0.7603111748 0 -1.9545543371 -1.5299761521 -1.402640492 0 1.8142553403 0.3891746288 0.6454105933 0 0.7906654667 1.003888822 -2.8060573269 0 -0.3345915467 -4.0989427586 3.8349881998 0 -2.6738087873 3.2240598717 0.6831380136 0 -3.5467696626 3.4121888801 0.322389737 0 1.0037284384 0.4717662818 1.2511524681 0 0.2835120966 0.9616503429 0.7315145241 0 -2.4790262772 3.9293687443 1.3095251087 0 0.6449613343 -0.4977894259 1.434561437 0 0.340343874 1.8417426728 -2.6020296353 0 0.8655350109 2.5559295692 -2.9754787281 0 2.85698702 0.1845171484 -0.4945081477 0 2.4739896819 -0.3040168031 -1.2509188181 0 -0.7439988602 -3.2657845895 3.5778542588 0 -1.2500942057 -2.9626364363 4.3389311801 0 -0.8609538965 1.426349526 -0.2657653517 0 -0.4648143289 1.7706819915 -1.104504026 0 -1.5203974115 2.0792444696 0.0577547129 0 1.2065775537 -0.8463397409 -2.4507891784 0 0.377291824 -1.1515328499 -2.0231842433 0 1.4031723188 -1.467341823 -3.1609550855 0 0.1255438425 -1.8385863236 1.4382795268 0 -0.4847934679 -1.9629874239 0.6925532458 0 -0.2001523096 -2.3288560636 2.2236660143 0 3.7622430662 -0.113115432 -0.3599694525