Gaussian 16 GINC-BELVIS10 LAMSABHI Optimization basicity/ CONF124 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:1.7424,-1.2096,-1.8934;2.0201,-.8237,-2.729;2.0418,-2.1502,-1.9064;1.4121,1.2988,.7144;2.3319,-.2706,-.4532;-1.2641,-1.264,.4591;-.9202,-.8327,-1.3383;-1.4839,-1.2428,-1.9992;.6519,1.9341,.9257;.1196,1.5814,1.7042;.0054,-1.0402,-1.5859;-.049,1.9782,.0912;2.4994,.268,.3432;3.4013,.5925,.2925;2.4908,-3.7724,-1.9283;2.8054,-4.2287,-1.1447;-1.3799,-1.3637,1.4199;-2.1994,-1.8454,1.5491;-1.0232,.9451,2.6221;-.8534,.8629,3.564;-1.1873,.0326,2.2637;-3.0999,2.1681,.8042;-3.6044,2.9756,.9251;-2.7045,1.9561,1.6586;-1.0218,1.9259,-.8422;-1.0858,1.0091,-1.1704;-1.8689,2.1078,-.3642;2.8497,-4.2462,-2.6821; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228828/Gau-25407.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228828/" 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/ CONF124 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 3 4 4 5 6 6 7 7 7 9 9 10 12 13 15 15 17 17 19 19 22 22 22 25 25 2 3 5 11 15 9 13 13 7 17 8 11 26 10 12 19 25 14 16 28 18 21 20 21 23 24 27 26 27 0.9614 0.9872 1.8176 1.772 1.6834 1.0131 1.5435 0.9759 1.8801 0.9728 0.9606 0.9804 1.8569 1.0069 1.0906 1.5979 1.3492 0.9598 0.9598 0.9599 0.9594 1.6428 0.9606 0.994 0.9597 0.965 1.6983 0.9758 0.9895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 5 6 6 6 8 8 11 4 4 10 9 4 4 5 3 3 16 6 6 18 10 10 20 23 23 24 12 12 26 7 22 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 10 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 26 27 3 5 11 5 11 11 8 11 26 11 26 26 10 12 12 19 5 14 14 16 28 28 18 21 21 20 21 21 24 27 27 26 27 27 25 25 106.4584 112.8063 113.3074 113.8458 112.9977 97.5315 116.9053 111.4478 97.1706 106.8491 115.6783 108.4772 109.7717 110.3689 105.4305 164.09 116.3592 116.6669 107.7439 122.3373 125.8454 106.4965 106.6272 113.9727 117.241 118.0931 106.0527 107.7078 106.7805 119.8363 107.717 108.4462 106.0198 106.2078 163.0188 163.6135 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 1 9 1 7 1 9 17 1 9 1 7 1 9 17 3 4 5 6 11 12 21 3 4 5 6 11 12 21 15 13 13 17 7 25 19 15 13 13 17 7 25 19 17 6 6 4 4 1 4 17 6 6 4 4 1 4 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 178.5082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.3553 171.865 172.1157 171.8199 180.4624 171.9193 178.2806 178.4191 184.1416 177.2117 178.4994 172.3528 173.9196 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2 2 2 3 3 3 5 5 5 2 2 3 3 11 11 2 2 5 5 11 11 8 8 11 11 26 26 10 10 12 12 6 8 11 4 12 4 4 10 10 9 9 6 6 18 18 23 23 24 12 27 12 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 7 7 7 9 9 9 9 9 9 10 10 17 17 17 17 22 22 22 25 25 25 25 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 13 13 13 13 26 26 26 10 10 25 25 25 25 19 19 19 19 19 19 24 27 27 26 26 27 27 6 8 26 6 8 26 6 8 26 4 14 4 14 4 14 16 28 16 28 16 28 18 21 18 21 18 21 5 14 5 14 25 25 25 19 19 26 27 26 27 20 21 10 20 10 20 27 25 25 7 7 22 22 -167.0339 61.4962 -63.9607 69.665 -61.8049 172.7382 -49.5692 178.961 53.504 89.9922 -43.2112 -146.0804 80.7163 -27.937 -161.1403 143.5163 -8.2355 17.6797 -134.0721 -91.9621 116.2861 -9.0182 -139.5406 -134.007 95.4706 114.1226 -16.3997 104.0448 -126.9419 -10.4024 118.6109 42.5542 167.0643 -72.9519 -108.4113 10.4648 36.5346 148.5675 -80.0982 31.9347 179.7757 58.9539 -34.8446 -161.9488 -158.9942 73.9016 -129.9307 140.2674 18.0845 16.3125 -97.2602 -35.975 79.2568 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 592.6453507953 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= 2.46D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 32 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00013 0.00063 0.00123 0.00193 0.00199 0.00269 0.00463 0.00510 0.00614 0.00766 0.00847 0.00942 0.01192 0.01350 0.01505 0.01556 0.01633 0.02156 0.02394 0.02860 0.03135 0.03341 0.03580 0.03800 0.03960 0.04205 0.04364 0.04510 0.05153 0.05452 0.05518 0.05722 0.05868 0.06264 0.06539 0.07200 0.07384 0.07678 0.07882 0.07951 0.08324 0.08582 0.08842 0.09533 0.10468 0.10959 0.11335 0.11708 0.12123 0.13043 0.13325 0.14872 0.15140 0.15651 0.16143 0.17335 0.18712 0.19381 0.31146 0.43129 0.45304 0.46607 0.48259 0.49846 0.49998 0.50415 0.51287 0.51297 0.53962 0.54997 0.55236 0.55346 0.55483 0.55511 0.55552 0.55621 0.55691 0.73527 -4.60035222e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 1.82332 1.86418 3.45151 3.39270 3.25297 1.90262 2.98919 1.84876 3.52649 1.84405 1.82203 1.85772 3.49250 1.88523 2.08029 3.16619 2.53724 1.81877 1.82047 1.82036 1.81815 3.19970 1.82097 1.87305 1.81819 1.83562 3.24625 1.84773 1.86755 1.85154 1.96131 2.00893 1.93971 1.97722 1.72691 2.05473 1.93777 1.65315 1.86276 2.00554 1.94639 1.93009 1.92192 1.84703 2.81094 2.08771 2.12837 1.88915 2.18719 2.23084 1.86009 1.87170 2.08196 2.15378 2.09912 1.83372 1.88165 1.88572 2.26721 1.92726 1.91359 1.84299 1.87187 2.85365 2.77588 3.12723 3.06075 2.98364 2.94361 2.98532 3.15803 2.94190 3.16290 3.07818 3.20425 3.12159 3.15890 3.03086 3.00101 -3.03850 0.94935 -1.27465 1.06408 -1.23126 2.82792 -0.96878 3.01906 0.79506 1.78223 -0.77423 -2.38658 1.34013 -0.32510 -2.88157 2.06625 -0.95691 -0.06952 -3.09268 -1.98688 1.27315 0.21743 -2.37508 -1.96818 1.72250 2.33044 -0.26207 1.74637 -2.08573 -0.25793 2.19316 0.89601 3.05284 -1.10773 -2.01612 0.06489 0.67014 2.65600 -1.39184 0.59403 -3.01619 1.14483 -0.69706 -2.94841 -3.13544 0.89639 -2.57031 2.54026 0.13311 0.14636 -1.84658 -0.51278 1.52710 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00011 0.00001 0.00006 -0.00000 -0.00001 -0.00001 0.00009 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00004 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00002 -0.00010 -0.00002 0.00013 0.00000 0.00001 0.00000 0.00004 -0.00003 -0.00001 -0.00003 0.00003 0.00001 0.00002 0.00001 -0.00005 0.00005 -0.00004 0.00000 0.00008 -0.00003 -0.00000 0.00001 0.00004 -0.00001 -0.00003 -0.00003 -0.00000 0.00001 -0.00001 0.00002 0.00003 0.00001 0.00001 -0.00006 0.00002 0.00008 0.00000 -0.00005 -0.00002 -0.00002 0.00001 -0.00003 -0.00001 0.00001 0.00011 -0.00001 -0.00005 0.00003 0.00001 0.00028 0.00023 0.00027 0.00031 0.00027 0.00031 0.00015 0.00010 0.00014 -0.00022 -0.00019 -0.00019 -0.00016 -0.00014 -0.00010 0.00008 -0.00040 0.00015 -0.00033 0.00003 -0.00045 0.00012 0.00005 0.00008 0.00002 0.00006 -0.00000 0.00013 0.00016 0.00009 0.00012 0.00002 -0.00001 -0.00002 -0.00005 -0.00002 -0.00004 -0.00000 -0.00007 -0.00004 -0.00001 0.00004 -0.00005 0.00001 -0.00014 -0.00008 -0.00001 -0.00018 -0.00020 -0.00001 -0.00005 0.00021 0.00025 -0.00000 -0.00001 0.00003 -0.00002 0.00005 0.00001 -0.00012 -0.00001 0.00002 -0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00006 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 -0.00000 -0.00001 -0.00000 0.00000 -0.00020 0.00000 0.00002 0.00000 -0.00004 -0.00001 -0.00001 -0.00000 0.00005 -0.00001 0.00003 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00006 0.00002 0.00002 0.00006 -0.00003 0.00002 -0.00002 -0.00002 0.00001 -0.00000 0.00010 -0.00003 -0.00002 0.00002 0.00002 0.00001 0.00004 0.00007 -0.00003 0.00001 0.00002 -0.00005 -0.00001 -0.00001 0.00001 -0.00015 0.00000 0.00002 0.00001 -0.00006 -0.00004 0.00003 0.00012 -0.00007 -0.00002 -0.00002 -0.00008 0.00009 0.00010 0.00011 0.00010 0.00011 0.00012 0.00008 0.00009 0.00009 -0.00010 -0.00014 -0.00008 -0.00013 -0.00008 -0.00012 -0.00015 0.00023 -0.00011 0.00027 -0.00018 0.00020 -0.00008 -0.00013 -0.00008 -0.00013 -0.00009 -0.00014 0.00014 0.00025 0.00007 0.00018 -0.00004 -0.00005 -0.00007 0.00001 0.00011 -0.00006 -0.00005 -0.00012 -0.00010 -0.00006 -0.00009 0.00016 0.00015 0.00007 0.00007 -0.00015 0.00030 0.00011 0.00012 0.00011 -0.00005 -0.00006 0.00000 -0.00001 0.00014 -0.00002 0.00011 0.00001 -0.00013 -0.00001 0.00011 -0.00001 0.00000 0.00000 -0.00002 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0.00016 0.00019 1.82332 1.86417 3.45165 3.39268 3.25308 1.90263 2.98906 1.84875 3.52659 1.84404 1.82203 1.85772 3.49248 1.88524 2.08027 3.16610 2.53726 1.81877 1.82047 1.82035 1.81815 3.19978 1.82097 1.87303 1.81818 1.83561 3.24605 1.84773 1.86756 1.85153 1.96117 2.00889 1.93984 1.97723 1.72697 2.05472 1.93784 1.65312 1.86272 2.00552 1.94643 1.93012 1.92200 1.84707 2.81091 2.08782 2.12830 1.88917 2.18725 2.23079 1.86009 1.87171 2.08210 2.15374 2.09907 1.83371 1.88167 1.88573 2.26723 1.92734 1.91359 1.84301 1.87191 2.85353 2.77588 3.12731 3.06077 2.98344 2.94359 2.98532 3.15806 2.94181 3.16285 3.07822 3.20448 3.12152 3.15883 3.03087 3.00094 -3.03813 0.94968 -1.27427 1.06449 -1.23088 2.82835 -0.96856 3.01925 0.79529 1.78191 -0.77457 -2.38686 1.33985 -0.32531 -2.88179 2.06619 -0.95708 -0.06948 -3.09274 -1.98702 1.27290 0.21747 -2.37516 -1.96817 1.72239 2.33041 -0.26221 1.74664 -2.08532 -0.25776 2.19346 0.89598 3.05277 -1.10782 -2.01616 0.06498 0.67003 2.65595 -1.39203 0.59389 -3.01626 1.14477 -0.69695 -2.94825 -3.13551 0.89638 -2.57046 2.54038 0.13303 0.14646 -1.84652 -0.51262 1.52729 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.001715 0.000362 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.724871e-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 R29 1 1 1 1 3 4 4 5 6 6 7 7 7 9 9 10 12 13 15 15 17 17 19 19 22 22 22 25 25 2 3 5 11 15 9 13 13 7 17 8 11 26 10 12 19 25 14 16 28 18 21 20 21 23 24 27 26 27 0.9649 0.9865 1.8265 1.7953 1.7214 1.0068 1.5818 0.9783 1.8661 0.9758 0.9642 0.9831 1.8482 0.9976 1.1008 1.6755 1.3426 0.9625 0.9634 0.9633 0.9621 1.6932 0.9636 0.9912 0.9621 0.9714 1.7178 0.9778 0.9883 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 5 6 6 6 8 8 11 4 4 10 9 4 4 5 3 3 16 6 6 18 10 10 20 23 23 24 12 12 26 7 22 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 10 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 26 27 3 5 11 5 11 11 8 11 26 11 26 26 10 12 12 19 5 14 14 16 28 28 18 21 21 20 21 21 24 27 27 26 27 27 25 25 106.0855 112.3749 115.1031 111.1374 113.2866 98.9447 117.7276 111.0261 94.7187 106.7281 114.9088 111.5201 110.5863 110.1178 105.8273 161.0548 119.6172 121.9468 108.2402 125.3166 127.8176 106.5751 107.2403 119.2878 123.4023 120.2705 105.0644 107.8105 108.0436 129.9014 110.4238 109.6405 105.5957 107.2503 163.5021 159.0462 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 1 9 1 7 1 9 17 1 9 1 7 1 9 3 4 5 6 11 12 21 3 4 5 6 11 12 15 13 13 17 7 25 19 15 13 13 17 7 25 17 6 6 4 4 1 4 17 6 6 4 4 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 179.1771 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 175.3683 170.9502 168.6562 171.046 180.942 168.5583 181.2208 176.3668 183.5901 178.8541 180.9914 173.6555 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2 2 2 3 3 3 5 5 5 2 2 3 3 11 11 2 2 5 5 11 11 8 8 11 11 26 26 10 10 12 12 6 8 11 4 12 4 4 10 10 9 9 6 6 18 18 23 23 24 12 27 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 7 7 7 9 9 9 9 9 9 10 10 17 17 17 17 22 22 22 25 25 25 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 13 13 13 13 26 26 26 10 10 25 25 25 25 19 19 19 19 19 19 24 27 27 26 26 27 6 8 26 6 8 26 6 8 26 4 14 4 14 4 14 16 28 16 28 16 28 18 21 18 21 18 21 5 14 5 14 25 25 25 19 19 26 27 26 27 20 21 10 20 10 20 27 25 25 7 7 22 -174.093 54.3937 -73.0322 60.9673 -70.546 162.0281 -55.5072 172.9795 45.5536 102.1145 -44.3603 -136.7412 76.7839 -18.6268 -165.1017 118.3877 -54.8266 -3.9832 -177.1976 -113.8396 72.946 12.458 -136.0818 -112.7682 98.6921 133.5244 -15.0154 100.0595 -119.5035 -14.7781 125.6588 51.3373 174.9147 -63.4682 -115.5153 3.7182 38.3959 152.1774 -79.7463 34.0352 -172.815 65.5937 -39.9385 -168.9317 -179.6473 51.3595 -147.2676 145.5463 7.6268 8.3856 -105.8015 -29.3802 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0236335155 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 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3.62271 3.71691 3.72207 3.74141 3.76962 3.77340 3.77630 3.78900 3.79573 3.80621 3.82793 4.79103 4.82456 4.83250 4.84579 4.87446 4.87847 4.88854 4.90700 5.00748 5.19029 5.21858 5.22943 5.25854 5.28715 5.30500 5.33392 5.34058 5.48223 5.52216 5.52634 5.53664 5.54677 5.55563 5.56431 5.58590 5.62271 5.75420 49.71553 49.73300 49.74272 49.75354 49.75980 49.78151 49.78297 49.80259 49.82400 1-A. 4.9140 -1.1175 0.8973 5.1187 15.1748 -41.5402 -46.3118 1.2231 -6.6987 1.5089 39.4006 -17.3145 -22.0861 1.2231 -6.6987 1.5089 161.1697 -0.7380 23.2777 22.5873 -22.7537 13.2300 1.9146 -10.1238 6.8633 -6.3575 -239.1247 -451.7751 -456.9357 -130.5064 164.1047 66.1187 -1.7185 -78.3897 9.6577 -471.4701 -278.7454 -152.1906 9.9371 -35.6631 -4.6081 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:1.7576,-1.2124,-1.9707;2.1056,-.9157,-2.8202;2.0341,-2.1546,-1.876;1.4164,1.3603,.701;2.3706,-.203,-.5774;-1.2989,-1.2366,.2635;-.9305,-.7375,-1.4965;-1.4962,-1.0933,-2.1915;.6403,1.9527,.947;.1388,1.5708,1.7202;-.0056,-.9636,-1.741;-.0795,1.9986,.1154;2.539,.364,.2019;3.4709,.6046,.2037;2.5238,-3.7918,-1.6693;3.0904,-4.1186,-.962;-1.3686,-1.3548,1.2296;-1.986,-2.0762,1.3848;-1.0948,.8963,2.6315;-.9933,.7909,3.584;-1.2416,-.0028,2.2409;-3.0135,2.2075,.9735;-3.6702,2.874,1.1976;-2.593,1.9106,1.7973;-1.05,1.9744,-.8122;-1.1259,1.0737,-1.185;-1.8887,2.1612,-.3241;2.3748,-4.5328,-2.2665; 0.000000 0.964858 0.000000 0.986480 1.559338 0.000000 3.724659 4.249043 4.401975 0.000000 1.826460 2.368244 2.368239 2.233566 0.000000 3.786015 4.604659 4.065578 3.782555 3.903907 0.000000 2.770556 3.316897 3.307687 3.838953 3.468105 1.866136 0.000000 3.263408 3.660567 3.699781 4.782248 4.283714 2.467062 0.964176 0.000000 4.447351 4.956489 5.175149 1.006822 3.156699 3.794636 3.959217 4.867573 0.000000 4.897886 5.537752 5.513975 1.647815 3.661479 3.474232 4.101084 5.007215 0.997623 0.000000 1.795339 2.371496 2.365734 3.658709 2.752976 2.401106 0.983063 1.562589 4.018430 4.292371 0.000000 4.246979 4.678186 5.067737 1.728580 3.366006 3.460528 3.287636 4.109594 1.100844 1.675162 3.496646 0.000000 2.795655 3.310413 3.303947 1.581810 0.978321 4.158688 4.016864 4.912724 2.585395 3.085893 3.465888 3.088058 0.000000 3.311306 3.649590 3.742036 2.244896 1.572534 5.113111 4.905506 5.769899 3.222130 3.786337 4.281006 3.815292 0.962452 0.000000 2.707684 3.126030 1.721398 5.778358 3.754409 4.987753 4.614210 4.869774 6.587291 6.777541 3.794938 6.594801 4.557670 4.871704 0.000000 3.352574 3.831653 2.410099 5.965408 3.999718 5.391959 5.280610 5.630294 6.819650 6.948044 4.488369 6.973429 4.663878 4.879708 0.963351 0.000000 4.476034 5.353891 4.675761 3.925218 4.309698 0.975831 2.829296 3.433463 3.880147 3.327505 3.291756 3.761513 4.390835 5.320900 5.430737 5.685374 0.000000 5.100929 5.980824 5.176872 4.883992 5.132159 1.560275 3.347880 3.741089 4.829255 4.234167 3.864033 4.674461 5.275325 6.193455 5.710381 5.953804 0.962126 0.000000 5.810566 6.576283 6.278209 3.201271 4.849182 3.193472 4.442627 5.232702 2.639009 1.675476 4.874935 2.928664 4.403491 5.179264 7.319121 7.455048 2.666055 3.344316 0.000000 6.514143 7.316360 6.903063 3.800268 5.442450 3.902480 5.305757 6.095815 3.312428 2.315919 5.692926 3.784821 4.908898 5.602624 7.808159 7.838643 3.207460 3.747277 0.963617 0.000000 5.309983 6.136189 5.684195 3.360696 4.585986 2.331476 3.821669 4.571705 3.006660 2.157055 4.278688 3.142320 4.311044 5.169798 6.620049 6.779727 1.693208 2.363536 0.991173 1.579640 0.000000 6.567083 7.095889 7.254334 4.518320 6.099506 3.912220 4.371820 4.818199 3.662743 3.301418 5.145126 3.064023 5.901159 6.723742 8.581224 9.001221 3.932098 4.424378 2.854707 3.591960 3.103362 0.000000 7.496458 7.991509 8.201973 5.330199 7.007839 4.836552 5.273213 5.652580 4.415005 4.059527 6.065658 3.851072 6.770954 7.558665 9.540304 9.963174 4.814708 5.232228 3.549679 4.147312 3.906694 0.962144 0.000000 6.548134 7.168428 7.171400 4.192797 5.894384 3.732553 4.541541 5.112458 3.343519 2.753886 5.241743 3.025625 5.592366 6.404360 8.409299 8.732989 3.533344 4.053818 1.992297 2.646679 2.384091 0.971366 1.564685 0.000000 4.402285 4.726788 5.262303 2.957970 4.061603 3.395524 2.799476 3.393063 2.439712 2.826469 3.253571 1.342649 4.062345 4.831843 6.837850 7.368141 3.918488 4.702209 3.608809 4.553032 3.642467 2.664294 3.422578 3.032249 0.000000 3.762672 4.132066 4.569972 3.178377 3.771545 2.732319 1.848151 2.417916 2.904735 3.207284 2.390610 1.908210 3.982280 4.824814 6.101486 6.692257 3.433264 4.155233 3.820785 4.779194 3.592957 3.083475 3.923180 3.427411 0.977776 0.000000 5.233343 5.626069 6.035150 3.551868 4.878070 3.498296 3.270362 3.772728 2.838154 2.939103 3.913910 1.868912 4.807440 5.605995 7.531177 8.039528 3.879067 4.570084 3.311476 4.237024 3.417716 1.717841 2.448908 2.249249 0.988263 1.582976 0.000000 3.390259 3.669201 2.434050 6.667376 4.647651 5.546352 5.091408 5.178819 7.442943 7.625497 4.322204 7.372691 5.486224 5.804839 0.963291 1.544484 6.027868 6.195403 8.093453 8.597293 7.342809 9.217535 10.168703 9.094565 7.495897 6.697585 8.170729 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:2.7358,.2792,-.9055;3.1348,.6027,-1.7223;3.476,-.0881,-.3666;-.3207,2.0409,.2891;1.8485,1.5923,.0025;-.1333,-1.7291,.5328;.5489,-1.4006,-1.1728;.7344,-2.161,-1.7359;-1.295,1.8588,.1125;-1.7005,1.3531,.8708;1.3779,-.8744,-1.1258;-1.4051,1.2128,-.7721;1.2422,2.1951,.478;1.6647,3.0574,.5433;4.7492,-.7128,.609;5.0008,-.3791,1.477;-.5262,-1.7105,1.4258;-.5112,-2.6115,1.7628;-2.4322,.126,1.746;-2.7211,.2812,2.6521;-1.769,-.6105,1.7612;-3.742,-.7637,-.6293;-4.6805,-.8117,-.8359;-3.6519,-.5051,.3026;-1.5833,.3171,-1.7563;-.8827,-.3636,-1.712;-2.4407,-.1313,-1.5555;5.3999,-1.3827,.373; 1.0461406 0.4021579 0.3847900 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= 316 316 316 316 316 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= 2.51D-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 1.93331820e+00 -4.39654216e-01 3.53024125e-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 -0.001432523 0.001380268 0.003227151 0.001157585 0.001158453 -0.002923751 0.000323835 -0.000789337 -0.000715237 -0.001446017 0.001466034 0.000681476 0.000100241 -0.002171701 -0.002446471 0.000089776 -0.000279291 -0.003832878 -0.000389834 0.002785453 0.004052700 -0.001990216 -0.001696284 -0.002445812 0.001161674 0.000482849 0.001115476 0.000921600 0.000583089 -0.000960791 0.002092527 -0.001179851 -0.001433777 0.001002131 -0.000328738 0.001074714 -0.001282465 0.000530368 0.001053521 0.003679053 0.000271754 0.000263653 -0.001395963 0.002617480 0.000211637 0.001051249 -0.002218794 0.003272768 0.001633220 0.001623259 0.001100938 -0.002791629 -0.002749428 0.000573211 -0.002088414 0.002172931 -0.001953173 -0.000165372 0.000060690 0.003165589 0.000186897 -0.000860751 0.000852929 0.001639921 -0.000922862 -0.002711964 -0.003180991 0.002623775 0.000500959 0.002070567 -0.001541021 0.004626624 -0.001007017 0.000744175 -0.001484135 -0.000636029 -0.001581968 -0.000884235 -0.000295453 -0.000065530 -0.000931374 0.000991649 -0.002115018 -0.003049745 0.004626624 0.001817783 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.657423341061 -688.657423677939 -0.000000336878 -688.657423680078 -0.000000002139 -688.657423681496 -0.000000001417 -688.657423681747 -0.000000000251 -688.657423681734 0.000000000013 -688.657423682 6 6.864553601459e+02 -2.797748522027e+03 8.318740119514e+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) PT22209.300S Tue Aug 1 12:43:48 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 -0.770681 0.298794 0.488590 0.479293 0.411188 0.366940 -0.722170 0.315480 -0.614761 0.426955 0.413065 0.435930 -0.687084 0.313262 -0.612552 0.305346 -0.631837 0.291987 -0.732778 0.326883 0.425708 -0.603990 0.309747 0.321548 -0.602346 0.348991 0.386730 0.311762 1.00000 -19.29389 -19.28341 -19.28051 -19.27796 -19.26798 -19.26743 -19.25887 -19.25511 -19.24813 -1.20213 -1.17831 -1.16816 -1.16328 -1.15781 -1.15340 -1.14860 -1.13955 -1.13207 -0.71227 -0.69454 -0.69327 -0.69126 -0.68968 -0.68375 -0.68257 -0.67592 -0.66943 -0.66076 -0.58244 -0.57583 -0.56346 -0.54927 -0.53746 -0.52929 -0.51938 -0.51457 -0.49933 -0.48047 -0.47417 -0.47085 -0.46855 -0.46436 -0.45729 -0.44990 -0.44254 -0.13438 -0.10881 -0.09027 -0.08769 -0.06921 -0.06302 -0.05362 -0.03098 -0.02537 -0.01933 -0.00563 -0.00494 0.00380 0.00887 0.01302 0.01780 0.02220 0.02534 0.03202 0.04935 0.04997 0.05839 0.06666 0.06958 0.07469 0.07930 0.08972 0.09655 0.10064 0.10660 0.10831 0.11374 0.11756 0.12695 0.13118 0.14009 0.14218 0.14557 0.14688 0.15296 0.16425 0.16546 0.17548 0.18052 0.18833 0.19726 0.20777 0.21274 0.23419 0.25316 0.25731 0.31644 0.32287 0.32633 0.33642 0.36205 0.37192 0.37511 0.39070 0.39517 0.40378 0.41033 0.42794 0.43103 0.44433 0.45181 0.47501 0.47816 0.48953 0.49324 0.50379 0.51542 0.52185 0.54035 0.76955 0.78039 0.80693 0.81302 0.82093 0.83600 0.83724 0.86008 0.86484 0.86753 0.87041 0.89582 0.90291 0.91431 0.92163 0.92423 0.93484 0.93846 0.94254 0.94499 0.94694 0.96576 0.96943 0.97956 0.98651 1.00225 1.01759 1.06488 1.09622 1.11291 1.11610 1.12123 1.13565 1.14861 1.15453 1.16162 1.16799 1.18027 1.18635 1.21199 1.23087 1.23421 1.25166 1.27194 1.28637 1.29742 1.31421 1.32692 1.34794 1.35062 1.36834 1.37768 1.38396 1.39400 1.42274 1.42682 1.44423 1.45725 1.48231 1.49638 1.51474 1.52610 1.53689 1.54655 1.56471 1.58534 1.61751 1.63364 1.66688 1.68069 1.69051 1.75725 1.77551 1.83766 1.87272 1.88841 1.90046 1.90239 1.90882 1.91883 1.94015 2.03886 2.08396 2.09516 2.11907 2.14909 2.15687 2.16746 2.18484 2.19763 2.20558 2.23027 2.24854 2.27038 2.33332 2.34626 2.35173 2.41369 2.41868 2.42444 2.43723 2.50164 2.52777 2.53883 2.56344 2.57888 2.60649 2.62339 2.64419 2.69362 2.71556 2.75774 2.92595 2.93958 2.95623 2.96128 2.96593 2.98517 2.98848 2.99163 3.00306 3.01447 3.01957 3.02191 3.02578 3.04495 3.08686 3.11622 3.13948 3.15254 3.15773 3.16593 3.17119 3.17757 3.19121 3.20122 3.21597 3.23959 3.45286 3.54087 3.55522 3.56210 3.57037 3.58061 3.59778 3.61269 3.62011 3.70814 3.72286 3.73437 3.76122 3.76659 3.77065 3.78100 3.78724 3.79804 3.82882 4.78718 4.82233 4.83511 4.84413 4.86739 4.88680 4.88748 4.90646 4.99471 5.18529 5.22315 5.24197 5.25721 5.28920 5.30838 5.33145 5.33723 5.47527 5.51667 5.51956 5.53282 5.53387 5.53861 5.55554 5.57785 5.59308 5.73862 49.71308 49.73069 49.74742 49.75044 49.76106 49.77688 49.78081 49.79600 49.82194 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 -0.759175 0.301557 0.483065 0.487037 0.406062 0.374269 -0.720822 0.314382 -0.605409 0.410329 0.409522 0.448016 -0.700898 0.319775 -0.624458 0.308623 -0.661258 0.308632 -0.720555 0.331189 0.415528 -0.635055 0.323358 0.333176 -0.614644 0.366713 0.387929 0.313114 1.00000 2.03928052e+00 -7.91277335e-01 6.04250920e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.1833 -2.0112 1.5359 5.7681 11.3146 -39.1991 -43.4861 -0.1434 -6.0070 2.4857 35.1048 -15.4089 -19.6959 -0.1434 -6.0070 2.4857 129.3077 -7.6887 24.6059 38.4350 -41.3275 32.6510 5.2986 -14.6030 8.4384 -4.5319 -491.1053 -444.8292 -428.8169 -174.1971 196.1851 44.6277 4.9824 -87.6598 12.3927 -400.7286 -279.7971 -146.8257 -0.7423 -14.7159 4.0899 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.6574237 4.84E-9 4.194E-6 2.3503199,0.2962484,-2.6465684,-13.5380023,-11.5791048,14.5993428 C01 [X(H19O9)] 0.7720685 -2.0781582 -0.4848432 -0.000003256 -0.000007843 -0.000000516 0.000000061 0.000004123 0.000004046 -0.000000512 0.000004604 -0.000001655 0.000009736 -0.000003533 0.000001007 0.000004395 0.000001696 0.000001681 -0.000000998 -0.000006569 0.000001009 0.000000412 -0.000001054 0.000003431 0.000002281 -0.000000230 0.000001160 -0.000005713 -0.000003663 -0.000006953 -0.000002998 0.000001619 0.000001054 -0.000000481 0.000001188 -0.000002939 0.000004748 0.000001911 0.000004580 -0.000005435 0.000001344 -0.000004706 -0.000003854 0.000001624 0.000002285 0.000000731 -0.000006486 0.000003699 -0.000000009 0.000002363 -0.000002587 0.000001257 0.000005652 -0.000003385 0.000000583 0.000001860 -0.000001703 0.000000183 -0.000006015 -0.000000704 0.000001323 0.000001673 -0.000002025 -0.000001119 0.000004838 0.000005309 0.000012229 0.000003194 -0.000008040 -0.000000048 -0.000003979 0.000002124 -0.000002953 -0.000001493 0.000000680 0.000003344 -0.000003382 0.000003485 0.000000384 0.000000974 -0.000008772 -0.000014744 0.000001756 0.000009221 0.000000456 0.000003829 -0.000000785 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:1.7576,-1.2124,-1.9707;2.1056,-.9157,-2.8202;2.0341,-2.1546,-1.876;1.4164,1.3603,.701;2.3706,-.203,-.5774;-1.2989,-1.2366,.2635;-.9305,-.7375,-1.4965;-1.4962,-1.0933,-2.1915;.6403,1.9527,.947;.1388,1.5708,1.7202;-.0056,-.9636,-1.741;-.0795,1.9986,.1154;2.539,.364,.2019;3.4709,.6046,.2037;2.5238,-3.7918,-1.6693;3.0904,-4.1186,-.962;-1.3686,-1.3548,1.2296;-1.986,-2.0762,1.3848;-1.0948,.8963,2.6315;-.9933,.7909,3.584;-1.2416,-.0028,2.2409;-3.0135,2.2075,.9735;-3.6702,2.874,1.1976;-2.593,1.9106,1.7973;-1.05,1.9744,-.8122;-1.1259,1.0737,-1.185;-1.8887,2.1612,-.3241;2.3748,-4.5328,-2.2665; Gaussian 16 GINC-BELVIS10 LAMSABHI Optimization basicity/ CONF124 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:1.7576,-1.2124,-1.9707;2.1056,-.9157,-2.8202;2.0341,-2.1546,-1.876;1.4164,1.3603,.701;2.3706,-.203,-.5774;-1.2989,-1.2366,.2635;-.9305,-.7375,-1.4965;-1.4962,-1.0933,-2.1915;.6403,1.9527,.947;.1388,1.5708,1.7202;-.0056,-.9636,-1.741;-.0795,1.9986,.1154;2.539,.364,.2019;3.4709,.6046,.2037;2.5238,-3.7918,-1.6693;3.0904,-4.1186,-.962;-1.3686,-1.3548,1.2296;-1.986,-2.0762,1.3848;-1.0948,.8963,2.6315;-.9933,.7909,3.584;-1.2416,-.0028,2.2409;-3.0135,2.2075,.9735;-3.6702,2.874,1.1976;-2.593,1.9106,1.7973;-1.05,1.9744,-.8122;-1.1259,1.0737,-1.185;-1.8887,2.1612,-.3241;2.3748,-4.5328,-2.2665; Optimization basicity/ CONF124 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/CONF124/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 3 4 4 5 6 6 7 7 7 9 9 10 12 13 15 15 17 17 19 19 22 22 22 25 25 2 3 5 11 15 9 13 13 7 17 8 11 26 10 12 19 25 14 16 28 18 21 20 21 23 24 27 26 27 0.9649 0.9865 1.8265 1.7953 1.7214 1.0068 1.5818 0.9783 1.8661 0.9758 0.9642 0.9831 1.8482 0.9976 1.1008 1.6755 1.3426 0.9625 0.9634 0.9633 0.9621 1.6932 0.9636 0.9912 0.9621 0.9714 1.7178 0.9778 0.9883 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 5 6 6 6 8 8 11 4 4 10 9 4 4 5 3 3 16 6 6 18 10 10 20 23 23 24 12 12 26 7 22 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 10 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 26 27 3 5 11 5 11 11 8 11 26 11 26 26 10 12 12 19 5 14 14 16 28 28 18 21 21 20 21 21 24 27 27 26 27 27 25 25 106.0855 112.3749 115.1031 111.1374 113.2866 98.9447 117.7276 111.0261 94.7187 106.7281 114.9088 111.5201 110.5863 110.1178 105.8273 161.0548 119.6172 121.9468 108.2402 125.3166 127.8176 106.5751 107.2403 119.2878 123.4023 120.2705 105.0644 107.8105 108.0436 129.9014 110.4238 109.6405 105.5957 107.2503 163.5021 159.0462 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 1 9 1 7 1 9 17 1 9 1 7 1 9 17 3 4 5 6 11 12 21 3 4 5 6 11 12 21 15 13 13 17 7 25 19 15 13 13 17 7 25 19 17 6 6 4 4 1 4 17 6 6 4 4 1 4 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 179.1771 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.3683 170.9502 168.6562 171.046 180.942 168.5583 181.2208 176.3668 183.5901 178.8541 180.9914 173.6555 171.9454 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2 2 2 3 3 3 5 5 5 2 2 3 3 11 11 2 2 5 5 11 11 8 8 11 11 26 26 10 10 12 12 6 8 11 4 12 4 4 10 10 9 9 6 6 18 18 23 23 24 12 27 12 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 7 7 7 9 9 9 9 9 9 10 10 17 17 17 17 22 22 22 25 25 25 25 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 13 13 13 13 26 26 26 10 10 25 25 25 25 19 19 19 19 19 19 24 27 27 26 26 27 27 6 8 26 6 8 26 6 8 26 4 14 4 14 4 14 16 28 16 28 16 28 18 21 18 21 18 21 5 14 5 14 25 25 25 19 19 26 27 26 27 20 21 10 20 10 20 27 25 25 7 7 22 22 -174.093 54.3937 -73.0322 60.9673 -70.546 162.0281 -55.5072 172.9795 45.5536 102.1145 -44.3603 -136.7412 76.7839 -18.6268 -165.1017 118.3877 -54.8266 -3.9832 -177.1976 -113.8396 72.946 12.458 -136.0818 -112.7682 98.6921 133.5244 -15.0154 100.0595 -119.5035 -14.7781 125.6588 51.3373 174.9147 -63.4682 -115.5153 3.7182 38.3959 152.1774 -79.7463 34.0352 -172.815 65.5937 -39.9385 -168.9317 -179.6473 51.3595 -147.2676 145.5463 7.6268 8.3856 -105.8015 -29.3802 87.4966 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00011 0.00023 0.00031 0.00039 0.00068 0.00076 0.00084 0.00128 0.00217 0.00261 0.00274 0.00363 0.00424 0.00518 0.00528 0.00575 0.00644 0.00672 0.00893 0.00919 0.00991 0.01109 0.01171 0.01218 0.01250 0.01378 0.01423 0.01447 0.01513 0.01533 0.01583 0.01670 0.01795 0.01816 0.01939 0.02016 0.02045 0.02063 0.02266 0.02494 0.02710 0.02793 0.03110 0.03268 0.03649 0.03956 0.04681 0.04892 0.05416 0.05729 0.06595 0.07007 0.07734 0.08031 0.08294 0.10343 0.10408 0.12791 0.22781 0.36942 0.38687 0.40935 0.43183 0.45495 0.45773 0.46165 0.46865 0.47667 0.48692 0.50658 0.53007 0.53277 0.53448 0.53580 0.53911 0.53920 0.54014 0.54108 Angle between quadratic step and forces= 78.41 degrees. 1 2 0.00139499 0.00000083 0.00000049 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 1.82332 1.86418 3.45151 3.39270 3.25297 1.90262 2.98919 1.84876 3.52649 1.84405 1.82203 1.85772 3.49250 1.88523 2.08029 3.16619 2.53724 1.81877 1.82047 1.82036 1.81815 3.19970 1.82097 1.87305 1.81819 1.83562 3.24625 1.84773 1.86755 1.85154 1.96131 2.00893 1.93971 1.97722 1.72691 2.05473 1.93777 1.65315 1.86276 2.00554 1.94639 1.93009 1.92192 1.84703 2.81094 2.08771 2.12837 1.88915 2.18719 2.23084 1.86009 1.87170 2.08196 2.15378 2.09912 1.83372 1.88165 1.88572 2.26721 1.92726 1.91359 1.84299 1.87187 2.85365 2.77588 3.12723 3.06075 2.98364 2.94361 2.98532 3.15803 2.94190 3.16290 3.07818 3.20425 3.12159 3.15890 3.03086 3.00101 -3.03850 0.94935 -1.27465 1.06408 -1.23126 2.82792 -0.96878 3.01906 0.79506 1.78223 -0.77423 -2.38658 1.34013 -0.32510 -2.88157 2.06625 -0.95691 -0.06952 -3.09268 -1.98688 1.27315 0.21743 -2.37508 -1.96818 1.72250 2.33044 -0.26207 1.74637 -2.08573 -0.25793 2.19316 0.89601 3.05284 -1.10773 -2.01612 0.06489 0.67014 2.65600 -1.39184 0.59403 -3.01619 1.14483 -0.69706 -2.94841 -3.13544 0.89639 -2.57031 2.54026 0.13311 0.14636 -1.84658 -0.51278 1.52710 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 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0.00014 -0.00004 0.00006 0.00010 -0.00020 0.00001 -0.00001 0.00044 0.00004 -0.00002 -0.00013 0.00006 0.00002 0.00043 0.00033 0.00010 -0.00004 0.00006 -0.00049 0.00001 0.00000 0.00007 -0.00007 0.00020 0.00002 0.00013 -0.00017 -0.00017 0.00005 0.00055 -0.00032 -0.00019 -0.00005 -0.00018 0.00178 0.00170 0.00176 0.00172 0.00164 0.00170 0.00114 0.00107 0.00112 -0.00156 -0.00158 -0.00144 -0.00146 -0.00108 -0.00110 -0.00169 -0.00053 -0.00148 -0.00032 -0.00179 -0.00063 0.00022 -0.00031 0.00005 -0.00048 0.00014 -0.00039 0.00071 0.00105 0.00059 0.00093 -0.00025 -0.00042 -0.00050 0.00044 0.00057 -0.00040 -0.00031 -0.00047 -0.00038 -0.00062 -0.00058 0.00059 0.00069 -0.00019 -0.00009 -0.00110 0.00027 -0.00096 0.00030 0.00026 0.00086 0.00098 -0.00000 -0.00001 -0.00005 0.00002 0.00008 0.00005 -0.00036 -0.00000 -0.00009 -0.00000 -0.00000 -0.00001 0.00046 0.00002 -0.00018 -0.00023 0.00030 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00000 -0.00045 -0.00003 0.00003 0.00001 -0.00042 -0.00014 0.00044 0.00020 -0.00007 -0.00013 0.00029 -0.00009 -0.00003 0.00007 -0.00011 0.00002 0.00008 0.00003 0.00023 0.00014 -0.00004 0.00006 0.00010 -0.00020 0.00001 -0.00001 0.00044 0.00004 -0.00002 -0.00013 0.00006 0.00002 0.00043 0.00033 0.00010 -0.00004 0.00006 -0.00049 0.00001 0.00000 0.00007 -0.00007 0.00020 0.00002 0.00013 -0.00017 -0.00017 0.00005 0.00055 -0.00032 -0.00019 -0.00005 -0.00018 0.00178 0.00170 0.00176 0.00172 0.00164 0.00170 0.00114 0.00107 0.00112 -0.00156 -0.00158 -0.00144 -0.00146 -0.00108 -0.00110 -0.00169 -0.00053 -0.00148 -0.00032 -0.00179 -0.00063 0.00022 -0.00031 0.00005 -0.00048 0.00014 -0.00039 0.00071 0.00105 0.00059 0.00093 -0.00025 -0.00042 -0.00050 0.00044 0.00057 -0.00040 -0.00031 -0.00047 -0.00038 -0.00062 -0.00058 0.00059 0.00069 -0.00019 -0.00009 -0.00110 0.00027 -0.00096 0.00030 0.00026 0.00086 0.00098 1.82331 1.86417 3.45146 3.39271 3.25305 1.90267 2.98883 1.84875 3.52640 1.84405 1.82202 1.85771 3.49296 1.88526 2.08011 3.16596 2.53753 1.81876 1.82046 1.82035 1.81815 3.19971 1.82097 1.87303 1.81818 1.83561 3.24580 1.84770 1.86758 1.85156 1.96089 2.00878 1.94015 1.97742 1.72684 2.05460 1.93806 1.65307 1.86272 2.00561 1.94628 1.93012 1.92200 1.84706 2.81116 2.08786 2.12833 1.88921 2.18729 2.23063 1.86009 1.87169 2.08241 2.15382 2.09910 1.83359 1.88171 1.88574 2.26764 1.92759 1.91369 1.84296 1.87193 2.85316 2.77589 3.12724 3.06083 2.98357 2.94380 2.98533 3.15816 2.94173 3.16273 3.07823 3.20480 3.12128 3.15871 3.03081 3.00084 -3.03672 0.95105 -1.27289 1.06580 -1.22962 2.82963 -0.96764 3.02013 0.79619 1.78068 -0.77581 -2.38802 1.33867 -0.32618 -2.88267 2.06457 -0.95743 -0.07100 -3.09300 -1.98867 1.27252 0.21765 -2.37539 -1.96813 1.72202 2.33058 -0.26246 1.74708 -2.08468 -0.25734 2.19409 0.89576 3.05241 -1.10823 -2.01568 0.06546 0.66974 2.65569 -1.39231 0.59364 -3.01681 1.14425 -0.69647 -2.94772 -3.13563 0.89630 -2.57141 2.54053 0.13216 0.14666 -1.84632 -0.51192 1.52809 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.006883 0.001395 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.278661e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 590.7850921468 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) -0.0233658983 0.000000 0.964858 0.000000 0.986480 1.559338 0.000000 3.724659 4.249043 4.401975 0.000000 1.826460 2.368244 2.368239 2.233566 0.000000 3.786015 4.604659 4.065578 3.782555 3.903907 0.000000 2.770556 3.316897 3.307687 3.838953 3.468105 1.866136 0.000000 3.263408 3.660567 3.699781 4.782248 4.283714 2.467062 0.964176 0.000000 4.447351 4.956489 5.175149 1.006822 3.156699 3.794636 3.959217 4.867573 0.000000 4.897886 5.537752 5.513975 1.647815 3.661479 3.474232 4.101084 5.007215 0.997623 0.000000 1.795339 2.371496 2.365734 3.658709 2.752976 2.401106 0.983063 1.562589 4.018430 4.292371 0.000000 4.246979 4.678186 5.067737 1.728580 3.366006 3.460528 3.287636 4.109594 1.100844 1.675162 3.496646 0.000000 2.795655 3.310413 3.303947 1.581810 0.978321 4.158688 4.016864 4.912724 2.585395 3.085893 3.465888 3.088058 0.000000 3.311306 3.649590 3.742036 2.244896 1.572534 5.113111 4.905506 5.769899 3.222130 3.786337 4.281006 3.815292 0.962452 0.000000 2.707684 3.126030 1.721398 5.778358 3.754409 4.987753 4.614210 4.869774 6.587291 6.777541 3.794938 6.594801 4.557670 4.871704 0.000000 3.352574 3.831653 2.410099 5.965408 3.999718 5.391959 5.280610 5.630294 6.819650 6.948044 4.488369 6.973429 4.663878 4.879708 0.963351 0.000000 4.476034 5.353891 4.675761 3.925218 4.309698 0.975831 2.829296 3.433463 3.880147 3.327505 3.291756 3.761513 4.390835 5.320900 5.430737 5.685374 0.000000 5.100929 5.980824 5.176872 4.883992 5.132159 1.560275 3.347880 3.741089 4.829255 4.234167 3.864033 4.674461 5.275325 6.193455 5.710381 5.953804 0.962126 0.000000 5.810566 6.576283 6.278209 3.201271 4.849182 3.193472 4.442627 5.232702 2.639009 1.675476 4.874935 2.928664 4.403491 5.179264 7.319121 7.455048 2.666055 3.344316 0.000000 6.514143 7.316360 6.903063 3.800268 5.442450 3.902480 5.305757 6.095815 3.312428 2.315919 5.692926 3.784821 4.908898 5.602624 7.808159 7.838643 3.207460 3.747277 0.963617 0.000000 5.309983 6.136189 5.684195 3.360696 4.585986 2.331476 3.821669 4.571705 3.006660 2.157055 4.278688 3.142320 4.311044 5.169798 6.620049 6.779727 1.693208 2.363536 0.991173 1.579640 0.000000 6.567083 7.095889 7.254334 4.518320 6.099506 3.912220 4.371820 4.818199 3.662743 3.301418 5.145126 3.064023 5.901159 6.723742 8.581224 9.001221 3.932098 4.424378 2.854707 3.591960 3.103362 0.000000 7.496458 7.991509 8.201973 5.330199 7.007839 4.836552 5.273213 5.652580 4.415005 4.059527 6.065658 3.851072 6.770954 7.558665 9.540304 9.963174 4.814708 5.232228 3.549679 4.147312 3.906694 0.962144 0.000000 6.548134 7.168428 7.171400 4.192797 5.894384 3.732553 4.541541 5.112458 3.343519 2.753886 5.241743 3.025625 5.592366 6.404360 8.409299 8.732989 3.533344 4.053818 1.992297 2.646679 2.384091 0.971366 1.564685 0.000000 4.402285 4.726788 5.262303 2.957970 4.061603 3.395524 2.799476 3.393063 2.439712 2.826469 3.253571 1.342649 4.062345 4.831843 6.837850 7.368141 3.918488 4.702209 3.608809 4.553032 3.642467 2.664294 3.422578 3.032249 0.000000 3.762672 4.132066 4.569972 3.178377 3.771545 2.732319 1.848151 2.417916 2.904735 3.207284 2.390610 1.908210 3.982280 4.824814 6.101486 6.692257 3.433264 4.155233 3.820785 4.779194 3.592957 3.083475 3.923180 3.427411 0.977776 0.000000 5.233343 5.626069 6.035150 3.551868 4.878070 3.498296 3.270362 3.772728 2.838154 2.939103 3.913910 1.868912 4.807440 5.605995 7.531177 8.039528 3.879067 4.570084 3.311476 4.237024 3.417716 1.717841 2.448908 2.249249 0.988263 1.582976 0.000000 3.390259 3.669201 2.434050 6.667376 4.647651 5.546352 5.091408 5.178819 7.442943 7.625497 4.322204 7.372691 5.486224 5.804839 0.963291 1.544484 6.027868 6.195403 8.093453 8.597293 7.342809 9.217535 10.168703 9.094565 7.495897 6.697585 8.170729 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:2.7358,.2792,-.9055;3.1348,.6027,-1.7223;3.476,-.0881,-.3666;-.3207,2.0409,.2891;1.8485,1.5923,.0025;-.1333,-1.7291,.5328;.5489,-1.4006,-1.1728;.7344,-2.161,-1.7359;-1.295,1.8588,.1125;-1.7005,1.3531,.8708;1.3779,-.8744,-1.1258;-1.4051,1.2128,-.7721;1.2422,2.1951,.478;1.6647,3.0574,.5433;4.7492,-.7128,.609;5.0008,-.3791,1.477;-.5262,-1.7105,1.4258;-.5112,-2.6115,1.7628;-2.4322,.126,1.746;-2.7211,.2812,2.6521;-1.769,-.6105,1.7612;-3.742,-.7637,-.6293;-4.6805,-.8117,-.8359;-3.6519,-.5051,.3026;-1.5833,.3171,-1.7563;-.8827,-.3636,-1.712;-2.4407,-.1313,-1.5555;5.3999,-1.3827,.373; 1.0461406 0.4021579 0.3847900 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= 2.51D-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 -688.657423681755 -688.657423682 1 6.864553590864e+02 -2.797748534526e+03 8.318740255099e+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= 3.58D+01 1.14D+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= 1.22D+00 1.96D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.03D-02 1.25D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.82D-05 4.58D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 3.65D-08 3.68D-05. 47 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 3.42D-11 5.89D-07. 4 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 2.16D-14 1.43D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 471 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 83.199 0.488 72.032 -0.701 1.817 72.131 90.183 -0.207 85.573 -1.526 2.979 87.191 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7229.500S Tue Aug 1 12:58:56 2023 -19.29389 -19.28341 -19.28051 -19.27796 -19.26798 -19.26743 -19.25887 -19.25511 -19.24813 -1.20213 -1.17831 -1.16816 -1.16328 -1.15781 -1.15340 -1.14860 -1.13955 -1.13207 -0.71227 -0.69454 -0.69327 -0.69126 -0.68968 -0.68375 -0.68257 -0.67592 -0.66943 -0.66076 -0.58244 -0.57583 -0.56346 -0.54927 -0.53746 -0.52929 -0.51938 -0.51457 -0.49933 -0.48047 -0.47417 -0.47085 -0.46855 -0.46436 -0.45729 -0.44990 -0.44254 -0.13438 -0.10881 -0.09027 -0.08769 -0.06921 -0.06302 -0.05362 -0.03098 -0.02537 -0.01933 -0.00563 -0.00494 0.00380 0.00887 0.01302 0.01780 0.02220 0.02534 0.03202 0.04935 0.04997 0.05839 0.06666 0.06958 0.07469 0.07930 0.08972 0.09655 0.10064 0.10660 0.10831 0.11374 0.11756 0.12695 0.13118 0.14009 0.14218 0.14557 0.14688 0.15296 0.16425 0.16546 0.17548 0.18052 0.18833 0.19726 0.20777 0.21274 0.23419 0.25316 0.25731 0.31644 0.32287 0.32633 0.33642 0.36205 0.37192 0.37511 0.39070 0.39517 0.40378 0.41033 0.42794 0.43103 0.44433 0.45181 0.47501 0.47816 0.48953 0.49324 0.50379 0.51542 0.52185 0.54035 0.76955 0.78039 0.80693 0.81302 0.82093 0.83600 0.83724 0.86008 0.86484 0.86753 0.87041 0.89582 0.90291 0.91431 0.92163 0.92423 0.93484 0.93846 0.94254 0.94499 0.94694 0.96576 0.96943 0.97956 0.98651 1.00225 1.01759 1.06488 1.09622 1.11291 1.11610 1.12123 1.13565 1.14861 1.15453 1.16162 1.16799 1.18027 1.18635 1.21199 1.23087 1.23421 1.25166 1.27194 1.28637 1.29742 1.31421 1.32692 1.34794 1.35062 1.36834 1.37768 1.38396 1.39400 1.42274 1.42682 1.44423 1.45725 1.48231 1.49638 1.51474 1.52610 1.53689 1.54655 1.56471 1.58534 1.61751 1.63364 1.66688 1.68069 1.69051 1.75725 1.77551 1.83766 1.87272 1.88841 1.90046 1.90239 1.90882 1.91883 1.94015 2.03886 2.08396 2.09516 2.11907 2.14909 2.15687 2.16746 2.18484 2.19763 2.20558 2.23027 2.24854 2.27038 2.33332 2.34626 2.35173 2.41369 2.41868 2.42444 2.43723 2.50164 2.52777 2.53883 2.56344 2.57888 2.60649 2.62339 2.64419 2.69362 2.71556 2.75774 2.92595 2.93958 2.95623 2.96128 2.96593 2.98517 2.98848 2.99163 3.00306 3.01447 3.01957 3.02191 3.02578 3.04495 3.08686 3.11622 3.13948 3.15254 3.15773 3.16593 3.17119 3.17757 3.19121 3.20122 3.21597 3.23959 3.45286 3.54087 3.55522 3.56210 3.57037 3.58061 3.59778 3.61269 3.62011 3.70814 3.72286 3.73437 3.76122 3.76659 3.77065 3.78100 3.78724 3.79804 3.82882 4.78718 4.82233 4.83511 4.84413 4.86739 4.88680 4.88748 4.90646 4.99471 5.18529 5.22315 5.24197 5.25721 5.28920 5.30838 5.33145 5.33723 5.47527 5.51667 5.51956 5.53282 5.53387 5.53861 5.55554 5.57785 5.59308 5.73862 49.71308 49.73069 49.74742 49.75044 49.76106 49.77688 49.78081 49.79600 49.82194 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 -0.759175 0.301557 0.483066 0.487037 0.406062 0.374269 -0.720822 0.314382 -0.605409 0.410329 0.409522 0.448016 -0.700898 0.319775 -0.624458 0.308623 -0.661258 0.308632 -0.720555 0.331189 0.415528 -0.635055 0.323358 0.333176 -0.614644 0.366713 0.387929 0.313114 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 0.025447 0.003082 0.739972 0.024939 -0.002721 0.021642 0.026162 0.021479 0.139998 1.00000 2.03928042e+00 -7.91277360e-01 6.04250574e-01 8.31993840e+01 4.87722617e-01 7.20315441e+01 -7.00843073e-01 1.81709418e+00 7.21314355e+01 -3.3624 -2.1381 -0.0004 0.0002 0.0005 3.1668 13.4837 29.2722 43.8380 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 13.4831 29.2708 43.8373 49.1247 57.6395 60.0554 67.2585 74.5515 85.0513 102.2905 111.4525 150.7459 171.7483 178.0775 186.9339 195.6772 215.1485 224.9487 238.4417 243.8281 251.3658 276.1434 290.5331 304.8489 316.1644 329.3965 362.3824 384.5495 406.2790 439.9681 449.3142 473.4552 477.2515 514.8628 538.2253 550.9518 588.4214 622.4571 680.2268 718.0430 740.2722 805.0189 836.3254 878.3839 929.4145 944.4387 984.3956 1095.8517 1367.2778 1584.6426 1623.3605 1638.5685 1640.4683 1650.0874 1660.7756 1663.4033 1679.4953 1721.0074 1764.1080 1857.9764 3038.1390 3204.4867 3335.1635 3391.2190 3403.7159 3467.5392 3566.4571 3569.1968 3620.1288 3691.2451 3813.4763 3841.1405 3852.2432 3859.0031 3876.6605 3881.1379 3887.9804 3908.5673 4.7641 4.7681 4.1614 4.3580 3.1860 4.6596 5.7674 1.3429 5.0817 6.3920 5.4290 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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/ CONF124 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 45 590.7850921468 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) -0.0233658983 0.000000 0.964858 0.000000 0.986480 1.559338 0.000000 3.724659 4.249043 4.401975 0.000000 1.826460 2.368244 2.368239 2.233566 0.000000 3.786015 4.604659 4.065578 3.782555 3.903907 0.000000 2.770556 3.316897 3.307687 3.838953 3.468105 1.866136 0.000000 3.263408 3.660567 3.699781 4.782248 4.283714 2.467062 0.964176 0.000000 4.447351 4.956489 5.175149 1.006822 3.156699 3.794636 3.959217 4.867573 0.000000 4.897886 5.537752 5.513975 1.647815 3.661479 3.474232 4.101084 5.007215 0.997623 0.000000 1.795339 2.371496 2.365734 3.658709 2.752976 2.401106 0.983063 1.562589 4.018430 4.292371 0.000000 4.246979 4.678186 5.067737 1.728580 3.366006 3.460528 3.287636 4.109594 1.100844 1.675162 3.496646 0.000000 2.795655 3.310413 3.303947 1.581810 0.978321 4.158688 4.016864 4.912724 2.585395 3.085893 3.465888 3.088058 0.000000 3.311306 3.649590 3.742036 2.244896 1.572534 5.113111 4.905506 5.769899 3.222130 3.786337 4.281006 3.815292 0.962452 0.000000 2.707684 3.126030 1.721398 5.778358 3.754409 4.987753 4.614210 4.869774 6.587291 6.777541 3.794938 6.594801 4.557670 4.871704 0.000000 3.352574 3.831653 2.410099 5.965408 3.999718 5.391959 5.280610 5.630294 6.819650 6.948044 4.488369 6.973429 4.663878 4.879708 0.963351 0.000000 4.476034 5.353891 4.675761 3.925218 4.309698 0.975831 2.829296 3.433463 3.880147 3.327505 3.291756 3.761513 4.390835 5.320900 5.430737 5.685374 0.000000 5.100929 5.980824 5.176872 4.883992 5.132159 1.560275 3.347880 3.741089 4.829255 4.234167 3.864033 4.674461 5.275325 6.193455 5.710381 5.953804 0.962126 0.000000 5.810566 6.576283 6.278209 3.201271 4.849182 3.193472 4.442627 5.232702 2.639009 1.675476 4.874935 2.928664 4.403491 5.179264 7.319121 7.455048 2.666055 3.344316 0.000000 6.514143 7.316360 6.903063 3.800268 5.442450 3.902480 5.305757 6.095815 3.312428 2.315919 5.692926 3.784821 4.908898 5.602624 7.808159 7.838643 3.207460 3.747277 0.963617 0.000000 5.309983 6.136189 5.684195 3.360696 4.585986 2.331476 3.821669 4.571705 3.006660 2.157055 4.278688 3.142320 4.311044 5.169798 6.620049 6.779727 1.693208 2.363536 0.991173 1.579640 0.000000 6.567083 7.095889 7.254334 4.518320 6.099506 3.912220 4.371820 4.818199 3.662743 3.301418 5.145126 3.064023 5.901159 6.723742 8.581224 9.001221 3.932098 4.424378 2.854707 3.591960 3.103362 0.000000 7.496458 7.991509 8.201973 5.330199 7.007839 4.836552 5.273213 5.652580 4.415005 4.059527 6.065658 3.851072 6.770954 7.558665 9.540304 9.963174 4.814708 5.232228 3.549679 4.147312 3.906694 0.962144 0.000000 6.548134 7.168428 7.171400 4.192797 5.894384 3.732553 4.541541 5.112458 3.343519 2.753886 5.241743 3.025625 5.592366 6.404360 8.409299 8.732989 3.533344 4.053818 1.992297 2.646679 2.384091 0.971366 1.564685 0.000000 4.402285 4.726788 5.262303 2.957970 4.061603 3.395524 2.799476 3.393063 2.439712 2.826469 3.253571 1.342649 4.062345 4.831843 6.837850 7.368141 3.918488 4.702209 3.608809 4.553032 3.642467 2.664294 3.422578 3.032249 0.000000 3.762672 4.132066 4.569972 3.178377 3.771545 2.732319 1.848151 2.417916 2.904735 3.207284 2.390610 1.908210 3.982280 4.824814 6.101486 6.692257 3.433264 4.155233 3.820785 4.779194 3.592957 3.083475 3.923180 3.427411 0.977776 0.000000 5.233343 5.626069 6.035150 3.551868 4.878070 3.498296 3.270362 3.772728 2.838154 2.939103 3.913910 1.868912 4.807440 5.605995 7.531177 8.039528 3.879067 4.570084 3.311476 4.237024 3.417716 1.717841 2.448908 2.249249 0.988263 1.582976 0.000000 3.390259 3.669201 2.434050 6.667376 4.647651 5.546352 5.091408 5.178819 7.442943 7.625497 4.322204 7.372691 5.486224 5.804839 0.963291 1.544484 6.027868 6.195403 8.093453 8.597293 7.342809 9.217535 10.168703 9.094565 7.495897 6.697585 8.170729 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:2.7358,.2792,-.9055;3.1348,.6027,-1.7223;3.476,-.0881,-.3666;-.3207,2.0409,.2891;1.8485,1.5923,.0025;-.1333,-1.7291,.5328;.5489,-1.4006,-1.1728;.7344,-2.161,-1.7359;-1.295,1.8588,.1125;-1.7005,1.3531,.8708;1.3779,-.8744,-1.1258;-1.4051,1.2128,-.7721;1.2422,2.1951,.478;1.6647,3.0574,.5433;4.7492,-.7128,.609;5.0008,-.3791,1.477;-.5262,-1.7105,1.4258;-.5112,-2.6115,1.7628;-2.4322,.126,1.746;-2.7211,.2812,2.6521;-1.769,-.6105,1.7612;-3.742,-.7637,-.6293;-4.6805,-.8117,-.8359;-3.6519,-.5051,.3026;-1.5833,.3171,-1.7563;-.8827,-.3636,-1.712;-2.4407,-.1313,-1.5555;5.3999,-1.3827,.373; 1.0461406 0.4021579 0.3847900 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= 2.51D-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 -688.657423681732 -688.657423682 1 6.864553602452e+02 -2.797748535635e+03 8.318740254594e+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. PT84.100S Tue Aug 1 12:59:07 2023 -19.29389 -19.28341 -19.28051 -19.27796 -19.26798 -19.26743 -19.25887 -19.25511 -19.24813 -1.20213 -1.17831 -1.16816 -1.16328 -1.15781 -1.15340 -1.14860 -1.13955 -1.13207 -0.71227 -0.69454 -0.69327 -0.69126 -0.68968 -0.68375 -0.68257 -0.67592 -0.66943 -0.66076 -0.58244 -0.57583 -0.56346 -0.54927 -0.53746 -0.52929 -0.51938 -0.51457 -0.49933 -0.48047 -0.47417 -0.47085 -0.46855 -0.46436 -0.45729 -0.44990 -0.44254 -0.13438 -0.10881 -0.09027 -0.08769 -0.06921 -0.06302 -0.05362 -0.03098 -0.02537 -0.01933 -0.00563 -0.00494 0.00380 0.00887 0.01302 0.01780 0.02220 0.02534 0.03202 0.04935 0.04997 0.05839 0.06666 0.06958 0.07469 0.07930 0.08972 0.09655 0.10064 0.10660 0.10831 0.11374 0.11756 0.12695 0.13118 0.14009 0.14218 0.14557 0.14688 0.15296 0.16425 0.16546 0.17548 0.18052 0.18833 0.19726 0.20777 0.21274 0.23419 0.25316 0.25731 0.31644 0.32287 0.32633 0.33642 0.36205 0.37192 0.37511 0.39070 0.39517 0.40378 0.41033 0.42794 0.43103 0.44433 0.45181 0.47501 0.47816 0.48953 0.49324 0.50379 0.51542 0.52185 0.54035 0.76955 0.78039 0.80693 0.81302 0.82093 0.83600 0.83724 0.86008 0.86484 0.86753 0.87041 0.89582 0.90291 0.91431 0.92163 0.92423 0.93484 0.93846 0.94254 0.94499 0.94694 0.96576 0.96943 0.97956 0.98651 1.00225 1.01759 1.06488 1.09622 1.11291 1.11610 1.12123 1.13565 1.14861 1.15453 1.16162 1.16799 1.18027 1.18635 1.21199 1.23087 1.23421 1.25166 1.27194 1.28637 1.29742 1.31421 1.32692 1.34794 1.35062 1.36834 1.37768 1.38396 1.39400 1.42274 1.42682 1.44423 1.45725 1.48231 1.49638 1.51474 1.52610 1.53689 1.54655 1.56471 1.58534 1.61751 1.63364 1.66688 1.68069 1.69051 1.75725 1.77551 1.83766 1.87272 1.88841 1.90046 1.90239 1.90882 1.91883 1.94015 2.03886 2.08396 2.09516 2.11907 2.14909 2.15687 2.16746 2.18484 2.19763 2.20558 2.23027 2.24854 2.27038 2.33332 2.34626 2.35173 2.41369 2.41868 2.42444 2.43723 2.50164 2.52777 2.53883 2.56344 2.57888 2.60649 2.62339 2.64419 2.69362 2.71556 2.75774 2.92595 2.93958 2.95623 2.96128 2.96593 2.98517 2.98848 2.99163 3.00306 3.01447 3.01957 3.02191 3.02578 3.04495 3.08686 3.11622 3.13948 3.15254 3.15773 3.16593 3.17119 3.17757 3.19121 3.20122 3.21597 3.23959 3.45286 3.54087 3.55522 3.56210 3.57037 3.58061 3.59778 3.61269 3.62011 3.70814 3.72286 3.73437 3.76122 3.76659 3.77065 3.78100 3.78724 3.79804 3.82882 4.78718 4.82233 4.83511 4.84413 4.86739 4.88680 4.88748 4.90646 4.99471 5.18529 5.22315 5.24197 5.25721 5.28920 5.30838 5.33145 5.33723 5.47527 5.51667 5.51956 5.53282 5.53387 5.53861 5.55554 5.57785 5.59308 5.73862 49.71308 49.73069 49.74742 49.75044 49.76106 49.77688 49.78081 49.79600 49.82194 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 -0.759175 0.301557 0.483065 0.487037 0.406062 0.374268 -0.720822 0.314382 -0.605409 0.410329 0.409522 0.448016 -0.700897 0.319775 -0.624458 0.308623 -0.661258 0.308632 -0.720555 0.331189 0.415528 -0.635055 0.323358 0.333176 -0.614644 0.366713 0.387929 0.313114 1.00000 5.1833 -2.0112 1.5359 5.7681 11.3146 -39.1991 -43.4861 -0.1434 -6.0070 2.4857 35.1048 -15.4089 -19.6959 -0.1434 -6.0070 2.4857 129.3077 -7.6887 24.6059 38.4350 -41.3275 32.6510 5.2986 -14.6030 8.4384 -4.5319 -491.1052 -444.8292 -428.8169 -174.1971 196.1851 44.6277 4.9824 -87.6598 12.3927 -400.7286 -279.7971 -146.8257 -0.7423 -14.7159 4.0899 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS10 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF124 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6574237 RMSD=1.593e-09 Dipole=0.7720684,-2.0781581,-0.4848432 Quadrupole=2.3503196,0.296248,-2.6465676,-13.5380028,-11.5791051,14.5993432 PG=C01 [X(H19O9)] 0 1.7575777413 -1.2123753813 -1.9706565046 0 2.1056112737 -0.9156538384 -2.8202323643 0 2.0340747634 -2.1545758218 -1.8760445176 0 1.4163588258 1.3603314807 0.7010156131 0 2.3706197591 -0.2029788941 -0.5773670526 0 -1.2988680282 -1.2365600942 0.2635025859 0 -0.9304769389 -0.7374717508 -1.4965150177 0 -1.4961734525 -1.0933396226 -2.1914829001 0 0.6403205891 1.9527414964 0.9469964204 0 0.1387707264 1.5708411142 1.7202054036 0 -0.0055533271 -0.9636166113 -1.7410293625 0 -0.0794941702 1.9986264691 0.1153605432 0 2.5389971126 0.3639685608 0.2019482976 0 3.4708899384 0.6045640087 0.2037488469 0 2.5237868209 -3.7918385541 -1.6692528335 0 3.090385987 -4.1185589819 -0.9619588014 0 -1.3685638443 -1.3548320909 1.2296286715 0 -1.9859728668 -2.0762306483 1.3847956848 0 -1.0948043779 0.8962984608 2.6315260965 0 -0.9932821328 0.7908779129 3.5839637209 0 -1.2416300741 -0.002759744 2.2409354222 0 -3.0134558961 2.207491552 0.9735454329 0 -3.6702285643 2.8739644882 1.1975639211 0 -2.5929881012 1.9105966104 1.7973249586 0 -1.049954014 1.9744417325 -0.8121781557 0 -1.1258544352 1.0737304776 -1.185010051 0 -1.8887197113 2.1612196032 -0.3240700716 0 2.3748062622 -4.5328241096 -2.2664749198 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:1.7576,-1.2124,-1.9707;2.1056,-.9157,-2.8202;2.0341,-2.1546,-1.876;1.4164,1.3603,.701;2.3706,-.203,-.5774;-1.2989,-1.2366,.2635;-.9305,-.7375,-1.4965;-1.4962,-1.0933,-2.1915;.6403,1.9527,.947;.1388,1.5708,1.7202;-.0056,-.9636,-1.741;-.0795,1.9986,.1154;2.539,.364,.2019;3.4709,.6046,.2037;2.5238,-3.7918,-1.6693;3.0904,-4.1186,-.962;-1.3686,-1.3548,1.2296;-1.986,-2.0762,1.3848;-1.0948,.8963,2.6315;-.9933,.7909,3.584;-1.2416,-.0028,2.2409;-3.0135,2.2075,.9735;-3.6702,2.874,1.1976;-2.593,1.9106,1.7973;-1.05,1.9744,-.8122;-1.1259,1.0737,-1.185;-1.8887,2.1612,-.3241;2.3748,-4.5328,-2.2665; 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/ CONF124 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 45 590.7850921468 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) -0.0233658983 0.000000 0.964858 0.000000 0.986480 1.559338 0.000000 3.724659 4.249043 4.401975 0.000000 1.826460 2.368244 2.368239 2.233566 0.000000 3.786015 4.604659 4.065578 3.782555 3.903907 0.000000 2.770556 3.316897 3.307687 3.838953 3.468105 1.866136 0.000000 3.263408 3.660567 3.699781 4.782248 4.283714 2.467062 0.964176 0.000000 4.447351 4.956489 5.175149 1.006822 3.156699 3.794636 3.959217 4.867573 0.000000 4.897886 5.537752 5.513975 1.647815 3.661479 3.474232 4.101084 5.007215 0.997623 0.000000 1.795339 2.371496 2.365734 3.658709 2.752976 2.401106 0.983063 1.562589 4.018430 4.292371 0.000000 4.246979 4.678186 5.067737 1.728580 3.366006 3.460528 3.287636 4.109594 1.100844 1.675162 3.496646 0.000000 2.795655 3.310413 3.303947 1.581810 0.978321 4.158688 4.016864 4.912724 2.585395 3.085893 3.465888 3.088058 0.000000 3.311306 3.649590 3.742036 2.244896 1.572534 5.113111 4.905506 5.769899 3.222130 3.786337 4.281006 3.815292 0.962452 0.000000 2.707684 3.126030 1.721398 5.778358 3.754409 4.987753 4.614210 4.869774 6.587291 6.777541 3.794938 6.594801 4.557670 4.871704 0.000000 3.352574 3.831653 2.410099 5.965408 3.999718 5.391959 5.280610 5.630294 6.819650 6.948044 4.488369 6.973429 4.663878 4.879708 0.963351 0.000000 4.476034 5.353891 4.675761 3.925218 4.309698 0.975831 2.829296 3.433463 3.880147 3.327505 3.291756 3.761513 4.390835 5.320900 5.430737 5.685374 0.000000 5.100929 5.980824 5.176872 4.883992 5.132159 1.560275 3.347880 3.741089 4.829255 4.234167 3.864033 4.674461 5.275325 6.193455 5.710381 5.953804 0.962126 0.000000 5.810566 6.576283 6.278209 3.201271 4.849182 3.193472 4.442627 5.232702 2.639009 1.675476 4.874935 2.928664 4.403491 5.179264 7.319121 7.455048 2.666055 3.344316 0.000000 6.514143 7.316360 6.903063 3.800268 5.442450 3.902480 5.305757 6.095815 3.312428 2.315919 5.692926 3.784821 4.908898 5.602624 7.808159 7.838643 3.207460 3.747277 0.963617 0.000000 5.309983 6.136189 5.684195 3.360696 4.585986 2.331476 3.821669 4.571705 3.006660 2.157055 4.278688 3.142320 4.311044 5.169798 6.620049 6.779727 1.693208 2.363536 0.991173 1.579640 0.000000 6.567083 7.095889 7.254334 4.518320 6.099506 3.912220 4.371820 4.818199 3.662743 3.301418 5.145126 3.064023 5.901159 6.723742 8.581224 9.001221 3.932098 4.424378 2.854707 3.591960 3.103362 0.000000 7.496458 7.991509 8.201973 5.330199 7.007839 4.836552 5.273213 5.652580 4.415005 4.059527 6.065658 3.851072 6.770954 7.558665 9.540304 9.963174 4.814708 5.232228 3.549679 4.147312 3.906694 0.962144 0.000000 6.548134 7.168428 7.171400 4.192797 5.894384 3.732553 4.541541 5.112458 3.343519 2.753886 5.241743 3.025625 5.592366 6.404360 8.409299 8.732989 3.533344 4.053818 1.992297 2.646679 2.384091 0.971366 1.564685 0.000000 4.402285 4.726788 5.262303 2.957970 4.061603 3.395524 2.799476 3.393063 2.439712 2.826469 3.253571 1.342649 4.062345 4.831843 6.837850 7.368141 3.918488 4.702209 3.608809 4.553032 3.642467 2.664294 3.422578 3.032249 0.000000 3.762672 4.132066 4.569972 3.178377 3.771545 2.732319 1.848151 2.417916 2.904735 3.207284 2.390610 1.908210 3.982280 4.824814 6.101486 6.692257 3.433264 4.155233 3.820785 4.779194 3.592957 3.083475 3.923180 3.427411 0.977776 0.000000 5.233343 5.626069 6.035150 3.551868 4.878070 3.498296 3.270362 3.772728 2.838154 2.939103 3.913910 1.868912 4.807440 5.605995 7.531177 8.039528 3.879067 4.570084 3.311476 4.237024 3.417716 1.717841 2.448908 2.249249 0.988263 1.582976 0.000000 3.390259 3.669201 2.434050 6.667376 4.647651 5.546352 5.091408 5.178819 7.442943 7.625497 4.322204 7.372691 5.486224 5.804839 0.963291 1.544484 6.027868 6.195403 8.093453 8.597293 7.342809 9.217535 10.168703 9.094565 7.495897 6.697585 8.170729 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:2.7358,.2792,-.9055;3.1348,.6027,-1.7223;3.476,-.0881,-.3666;-.3207,2.0409,.2891;1.8485,1.5923,.0025;-.1333,-1.7291,.5328;.5489,-1.4006,-1.1728;.7344,-2.161,-1.7359;-1.295,1.8588,.1125;-1.7005,1.3531,.8708;1.3779,-.8744,-1.1258;-1.4051,1.2128,-.7721;1.2422,2.1951,.478;1.6647,3.0574,.5433;4.7492,-.7128,.609;5.0008,-.3791,1.477;-.5262,-1.7105,1.4258;-.5112,-2.6115,1.7628;-2.4322,.126,1.746;-2.7211,.2812,2.6521;-1.769,-.6105,1.7612;-3.742,-.7637,-.6293;-4.6805,-.8117,-.8359;-3.6519,-.5051,.3026;-1.5833,.3171,-1.7563;-.8827,-.3636,-1.712;-2.4407,-.1313,-1.5555;5.3999,-1.3827,.373; 1.0461406 0.4021579 0.3847900 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= 2.51D-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 -688.657423681733 -688.657423682 1 6.864553602452e+02 -2.797748535635e+03 8.318740254594e+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. PT1861.800S Tue Aug 1 13:03:31 2023 -19.29389 -19.28341 -19.28051 -19.27796 -19.26798 -19.26743 -19.25887 -19.25511 -19.24813 -1.20213 -1.17831 -1.16816 -1.16328 -1.15781 -1.15340 -1.14860 -1.13955 -1.13207 -0.71227 -0.69454 -0.69327 -0.69126 -0.68968 -0.68375 -0.68257 -0.67592 -0.66943 -0.66076 -0.58244 -0.57583 -0.56346 -0.54927 -0.53746 -0.52929 -0.51938 -0.51457 -0.49933 -0.48047 -0.47417 -0.47085 -0.46855 -0.46436 -0.45729 -0.44990 -0.44254 -0.13438 -0.10881 -0.09027 -0.08769 -0.06921 -0.06302 -0.05362 -0.03098 -0.02537 -0.01933 -0.00563 -0.00494 0.00380 0.00887 0.01302 0.01780 0.02220 0.02534 0.03202 0.04935 0.04997 0.05839 0.06666 0.06958 0.07469 0.07930 0.08972 0.09655 0.10064 0.10660 0.10831 0.11374 0.11756 0.12695 0.13118 0.14009 0.14218 0.14557 0.14688 0.15296 0.16425 0.16546 0.17548 0.18052 0.18833 0.19726 0.20777 0.21274 0.23419 0.25316 0.25731 0.31644 0.32287 0.32633 0.33642 0.36205 0.37192 0.37511 0.39070 0.39517 0.40378 0.41033 0.42794 0.43103 0.44433 0.45181 0.47501 0.47816 0.48953 0.49324 0.50379 0.51542 0.52185 0.54035 0.76955 0.78039 0.80693 0.81302 0.82093 0.83600 0.83724 0.86008 0.86484 0.86753 0.87041 0.89582 0.90291 0.91431 0.92163 0.92423 0.93484 0.93846 0.94254 0.94499 0.94694 0.96576 0.96943 0.97956 0.98651 1.00225 1.01759 1.06488 1.09622 1.11291 1.11610 1.12123 1.13565 1.14861 1.15453 1.16162 1.16799 1.18027 1.18635 1.21199 1.23087 1.23421 1.25166 1.27194 1.28637 1.29742 1.31421 1.32692 1.34794 1.35062 1.36834 1.37768 1.38396 1.39400 1.42274 1.42682 1.44423 1.45725 1.48231 1.49638 1.51474 1.52610 1.53689 1.54655 1.56471 1.58534 1.61751 1.63364 1.66688 1.68069 1.69051 1.75725 1.77551 1.83766 1.87272 1.88841 1.90046 1.90239 1.90882 1.91883 1.94015 2.03886 2.08396 2.09516 2.11907 2.14909 2.15687 2.16746 2.18484 2.19763 2.20558 2.23027 2.24854 2.27038 2.33332 2.34626 2.35173 2.41369 2.41868 2.42444 2.43723 2.50164 2.52777 2.53883 2.56344 2.57888 2.60649 2.62339 2.64419 2.69362 2.71556 2.75774 2.92595 2.93958 2.95623 2.96128 2.96593 2.98517 2.98848 2.99163 3.00306 3.01447 3.01957 3.02191 3.02578 3.04495 3.08686 3.11622 3.13948 3.15254 3.15773 3.16593 3.17119 3.17757 3.19121 3.20122 3.21597 3.23959 3.45286 3.54087 3.55522 3.56210 3.57037 3.58061 3.59778 3.61269 3.62011 3.70814 3.72286 3.73437 3.76122 3.76659 3.77065 3.78100 3.78724 3.79804 3.82882 4.78718 4.82233 4.83511 4.84413 4.86739 4.88680 4.88748 4.90646 4.99471 5.18529 5.22315 5.24197 5.25721 5.28920 5.30838 5.33145 5.33723 5.47527 5.51667 5.51956 5.53282 5.53387 5.53861 5.55554 5.57785 5.59308 5.73862 49.71308 49.73069 49.74742 49.75044 49.76106 49.77688 49.78081 49.79600 49.82194 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 -0.759175 0.301557 0.483065 0.487037 0.406062 0.374268 -0.720822 0.314382 -0.605409 0.410329 0.409522 0.448016 -0.700897 0.319775 -0.624458 0.308623 -0.661258 0.308632 -0.720555 0.331189 0.415528 -0.635055 0.323358 0.333176 -0.614644 0.366713 0.387929 0.313114 1.00000 5.1833 -2.0112 1.5359 5.7681 11.3146 -39.1991 -43.4861 -0.1434 -6.0070 2.4857 35.1048 -15.4089 -19.6959 -0.1434 -6.0070 2.4857 129.3077 -7.6887 24.6059 38.4350 -41.3275 32.6510 5.2986 -14.6030 8.4384 -4.5319 -491.1052 -444.8292 -428.8169 -174.1971 196.1851 44.6277 4.9824 -87.6598 12.3927 -400.7286 -279.7971 -146.8257 -0.7423 -14.7159 4.0899 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS10 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF124 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6574237 RMSD=1.593e-09 Dipole=0.7720684,-2.0781581,-0.4848432 Quadrupole=2.3503196,0.296248,-2.6465676,-13.5380028,-11.5791051,14.5993432 PG=C01 [X(H19O9)] 0 1.7575777413 -1.2123753813 -1.9706565046 0 2.1056112737 -0.9156538384 -2.8202323643 0 2.0340747634 -2.1545758218 -1.8760445176 0 1.4163588258 1.3603314807 0.7010156131 0 2.3706197591 -0.2029788941 -0.5773670526 0 -1.2988680282 -1.2365600942 0.2635025859 0 -0.9304769389 -0.7374717508 -1.4965150177 0 -1.4961734525 -1.0933396226 -2.1914829001 0 0.6403205891 1.9527414964 0.9469964204 0 0.1387707264 1.5708411142 1.7202054036 0 -0.0055533271 -0.9636166113 -1.7410293625 0 -0.0794941702 1.9986264691 0.1153605432 0 2.5389971126 0.3639685608 0.2019482976 0 3.4708899384 0.6045640087 0.2037488469 0 2.5237868209 -3.7918385541 -1.6692528335 0 3.090385987 -4.1185589819 -0.9619588014 0 -1.3685638443 -1.3548320909 1.2296286715 0 -1.9859728668 -2.0762306483 1.3847956848 0 -1.0948043779 0.8962984608 2.6315260965 0 -0.9932821328 0.7908779129 3.5839637209 0 -1.2416300741 -0.002759744 2.2409354222 0 -3.0134558961 2.207491552 0.9735454329 0 -3.6702285643 2.8739644882 1.1975639211 0 -2.5929881012 1.9105966104 1.7973249586 0 -1.049954014 1.9744417325 -0.8121781557 0 -1.1258544352 1.0737304776 -1.185010051 0 -1.8887197113 2.1612196032 -0.3240700716 0 2.3748062622 -4.5328241096 -2.2664749198 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7576,-1.2124,-1.9707;2.1056,-.9157,-2.8202;2.0341,-2.1546,-1.876;1.4164,1.3603,.701;2.3706,-.203,-.5774;-1.2989,-1.2366,.2635;-.9305,-.7375,-1.4965;-1.4962,-1.0933,-2.1915;.6403,1.9527,.947;.1388,1.5708,1.7202;-.0056,-.9636,-1.741;-.0795,1.9986,.1154;2.539,.364,.2019;3.4709,.6046,.2037;2.5238,-3.7918,-1.6693;3.0904,-4.1186,-.962;-1.3686,-1.3548,1.2296;-1.986,-2.0762,1.3848;-1.0948,.8963,2.6315;-.9933,.7909,3.584;-1.2416,-.0028,2.2409;-3.0135,2.2075,.9735;-3.6702,2.874,1.1976;-2.593,1.9106,1.7973;-1.05,1.9744,-.8122;-1.1259,1.0737,-1.185;-1.8887,2.1612,-.3241;2.3748,-4.5328,-2.2665; 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/ CONF124 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 45 590.7850921468 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) -0.0233658983 0.000000 0.964858 0.000000 0.986480 1.559338 0.000000 3.724659 4.249043 4.401975 0.000000 1.826460 2.368244 2.368239 2.233566 0.000000 3.786015 4.604659 4.065578 3.782555 3.903907 0.000000 2.770556 3.316897 3.307687 3.838953 3.468105 1.866136 0.000000 3.263408 3.660567 3.699781 4.782248 4.283714 2.467062 0.964176 0.000000 4.447351 4.956489 5.175149 1.006822 3.156699 3.794636 3.959217 4.867573 0.000000 4.897886 5.537752 5.513975 1.647815 3.661479 3.474232 4.101084 5.007215 0.997623 0.000000 1.795339 2.371496 2.365734 3.658709 2.752976 2.401106 0.983063 1.562589 4.018430 4.292371 0.000000 4.246979 4.678186 5.067737 1.728580 3.366006 3.460528 3.287636 4.109594 1.100844 1.675162 3.496646 0.000000 2.795655 3.310413 3.303947 1.581810 0.978321 4.158688 4.016864 4.912724 2.585395 3.085893 3.465888 3.088058 0.000000 3.311306 3.649590 3.742036 2.244896 1.572534 5.113111 4.905506 5.769899 3.222130 3.786337 4.281006 3.815292 0.962452 0.000000 2.707684 3.126030 1.721398 5.778358 3.754409 4.987753 4.614210 4.869774 6.587291 6.777541 3.794938 6.594801 4.557670 4.871704 0.000000 3.352574 3.831653 2.410099 5.965408 3.999718 5.391959 5.280610 5.630294 6.819650 6.948044 4.488369 6.973429 4.663878 4.879708 0.963351 0.000000 4.476034 5.353891 4.675761 3.925218 4.309698 0.975831 2.829296 3.433463 3.880147 3.327505 3.291756 3.761513 4.390835 5.320900 5.430737 5.685374 0.000000 5.100929 5.980824 5.176872 4.883992 5.132159 1.560275 3.347880 3.741089 4.829255 4.234167 3.864033 4.674461 5.275325 6.193455 5.710381 5.953804 0.962126 0.000000 5.810566 6.576283 6.278209 3.201271 4.849182 3.193472 4.442627 5.232702 2.639009 1.675476 4.874935 2.928664 4.403491 5.179264 7.319121 7.455048 2.666055 3.344316 0.000000 6.514143 7.316360 6.903063 3.800268 5.442450 3.902480 5.305757 6.095815 3.312428 2.315919 5.692926 3.784821 4.908898 5.602624 7.808159 7.838643 3.207460 3.747277 0.963617 0.000000 5.309983 6.136189 5.684195 3.360696 4.585986 2.331476 3.821669 4.571705 3.006660 2.157055 4.278688 3.142320 4.311044 5.169798 6.620049 6.779727 1.693208 2.363536 0.991173 1.579640 0.000000 6.567083 7.095889 7.254334 4.518320 6.099506 3.912220 4.371820 4.818199 3.662743 3.301418 5.145126 3.064023 5.901159 6.723742 8.581224 9.001221 3.932098 4.424378 2.854707 3.591960 3.103362 0.000000 7.496458 7.991509 8.201973 5.330199 7.007839 4.836552 5.273213 5.652580 4.415005 4.059527 6.065658 3.851072 6.770954 7.558665 9.540304 9.963174 4.814708 5.232228 3.549679 4.147312 3.906694 0.962144 0.000000 6.548134 7.168428 7.171400 4.192797 5.894384 3.732553 4.541541 5.112458 3.343519 2.753886 5.241743 3.025625 5.592366 6.404360 8.409299 8.732989 3.533344 4.053818 1.992297 2.646679 2.384091 0.971366 1.564685 0.000000 4.402285 4.726788 5.262303 2.957970 4.061603 3.395524 2.799476 3.393063 2.439712 2.826469 3.253571 1.342649 4.062345 4.831843 6.837850 7.368141 3.918488 4.702209 3.608809 4.553032 3.642467 2.664294 3.422578 3.032249 0.000000 3.762672 4.132066 4.569972 3.178377 3.771545 2.732319 1.848151 2.417916 2.904735 3.207284 2.390610 1.908210 3.982280 4.824814 6.101486 6.692257 3.433264 4.155233 3.820785 4.779194 3.592957 3.083475 3.923180 3.427411 0.977776 0.000000 5.233343 5.626069 6.035150 3.551868 4.878070 3.498296 3.270362 3.772728 2.838154 2.939103 3.913910 1.868912 4.807440 5.605995 7.531177 8.039528 3.879067 4.570084 3.311476 4.237024 3.417716 1.717841 2.448908 2.249249 0.988263 1.582976 0.000000 3.390259 3.669201 2.434050 6.667376 4.647651 5.546352 5.091408 5.178819 7.442943 7.625497 4.322204 7.372691 5.486224 5.804839 0.963291 1.544484 6.027868 6.195403 8.093453 8.597293 7.342809 9.217535 10.168703 9.094565 7.495897 6.697585 8.170729 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:2.7358,.2792,-.9055;3.1348,.6027,-1.7223;3.476,-.0881,-.3666;-.3207,2.0409,.2891;1.8485,1.5923,.0025;-.1333,-1.7291,.5328;.5489,-1.4006,-1.1728;.7344,-2.161,-1.7359;-1.295,1.8588,.1125;-1.7005,1.3531,.8708;1.3779,-.8744,-1.1258;-1.4051,1.2128,-.7721;1.2422,2.1951,.478;1.6647,3.0574,.5433;4.7492,-.7128,.609;5.0008,-.3791,1.477;-.5262,-1.7105,1.4258;-.5112,-2.6115,1.7628;-2.4322,.126,1.746;-2.7211,.2812,2.6521;-1.769,-.6105,1.7612;-3.742,-.7637,-.6293;-4.6805,-.8117,-.8359;-3.6519,-.5051,.3026;-1.5833,.3171,-1.7563;-.8827,-.3636,-1.712;-2.4407,-.1313,-1.5555;5.3999,-1.3827,.373; 1.0461406 0.4021579 0.3847900 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= 1.54D-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 -688.665352047686 -688.684386854016 -0.019034806330 -688.684478838129 -0.000091984113 -688.684525767460 -0.000046929330 -688.684537997061 -0.000012229601 -688.684538120479 -0.000000123419 -688.684538174457 -0.000000053978 -688.684538175553 -0.000000001096 -688.684538175589 -0.000000000036 -688.684538176 9 6.863860140034e+02 -2.797763778034e+03 8.319314996062e+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. PT2109.300S Tue Aug 1 13:07:55 2023 -19.29434 -19.28260 -19.27945 -19.27724 -19.26759 -19.26753 -19.25985 -19.25496 -19.24832 -1.20151 -1.17683 -1.16654 -1.16185 -1.15670 -1.15238 -1.14791 -1.13836 -1.13124 -0.71153 -0.69321 -0.69258 -0.69002 -0.68762 -0.68256 -0.68156 -0.67530 -0.66828 -0.65993 -0.58203 -0.57613 -0.56322 -0.54941 -0.53776 -0.52922 -0.51984 -0.51498 -0.50052 -0.48014 -0.47407 -0.47091 -0.46878 -0.46533 -0.45882 -0.45061 -0.44364 -0.13506 -0.10935 -0.09092 -0.08866 -0.07044 -0.06379 -0.05458 -0.03200 -0.02631 -0.02016 -0.00627 -0.00599 0.00294 0.00841 0.01205 0.01717 0.02064 0.02379 0.03032 0.04752 0.04831 0.05635 0.06525 0.06639 0.07224 0.07541 0.08623 0.09287 0.09787 0.10375 0.10517 0.10971 0.11170 0.12196 0.12685 0.13564 0.13849 0.14288 0.14434 0.14793 0.16005 0.16048 0.17162 0.17608 0.18108 0.19251 0.20028 0.20294 0.22768 0.24240 0.24930 0.30004 0.30597 0.31082 0.31553 0.34451 0.34764 0.35806 0.35873 0.36175 0.37012 0.38110 0.39729 0.40143 0.40620 0.40906 0.41830 0.43207 0.43725 0.44631 0.45349 0.46164 0.46564 0.47816 0.48414 0.48771 0.49449 0.49826 0.51036 0.51306 0.53790 0.55649 0.56907 0.57381 0.58129 0.60407 0.61049 0.61410 0.62675 0.64503 0.65675 0.66536 0.67341 0.68084 0.69701 0.70205 0.70541 0.72089 0.72440 0.72783 0.73586 0.74175 0.75509 0.75775 0.76656 0.77584 0.78403 0.78823 0.79484 0.80881 0.81522 0.82289 0.82724 0.83156 0.83936 0.84091 0.85377 0.87141 0.87175 0.88208 0.88608 0.89166 0.90508 0.90912 0.91737 0.92240 0.94026 0.95015 0.95515 0.96419 0.96748 0.97832 0.98647 0.99139 1.00135 1.00936 1.01450 1.02559 1.02798 1.03113 1.03464 1.05183 1.05594 1.06173 1.07143 1.07940 1.10464 1.10859 1.11350 1.11833 1.13196 1.13971 1.14640 1.14949 1.16200 1.16976 1.18809 1.19791 1.20857 1.21334 1.21999 1.24047 1.25135 1.25633 1.27522 1.27934 1.28504 1.32767 1.33808 1.35014 1.35474 1.35999 1.38568 1.39304 1.39641 1.40241 1.41930 1.43364 1.43951 1.45613 1.46576 1.47509 1.49121 1.50129 1.52354 1.53147 1.56082 1.57216 1.58038 1.58419 1.61112 1.63040 1.65398 1.65811 1.69376 1.72094 1.74787 1.78128 1.81328 1.89166 1.90918 1.93739 1.95921 1.99372 2.01766 2.02976 2.05942 2.08638 2.10158 2.10768 2.14287 2.21374 2.55116 2.56827 2.58785 2.60079 2.61263 2.62108 2.62663 2.63688 2.64267 2.65903 2.68269 2.71760 2.73116 2.76177 2.77085 2.79569 2.82478 2.86215 2.89268 2.90656 2.94174 2.96230 3.00075 3.02400 3.03253 3.05705 3.08134 3.08685 3.09171 3.09919 3.12229 3.13305 3.14296 3.15089 3.16403 3.17724 3.18782 3.19307 3.19902 3.21292 3.22190 3.23089 3.24221 3.24527 3.25829 3.27166 3.28674 3.29434 3.31047 3.31400 3.32853 3.33336 3.34528 3.35028 3.36773 3.37105 3.37757 3.39485 3.39795 3.40710 3.40731 3.43456 3.45390 3.46355 3.55176 3.62553 3.65504 3.65922 3.68813 3.70654 3.73424 3.75660 3.77398 3.80658 3.84311 3.86058 3.87009 3.87268 3.87897 3.88657 3.89709 3.94885 3.96171 3.97346 3.99641 3.99999 4.02508 4.04067 4.05176 4.07333 4.09818 4.11984 4.13975 4.16292 4.17114 4.18346 4.20811 4.24110 4.25910 4.27856 4.28521 4.31856 4.40703 4.43721 4.49347 4.49769 4.50840 4.51719 4.52218 4.52818 4.59359 4.64216 4.67216 4.67362 4.70140 4.71591 4.71740 4.72451 4.74734 4.76384 4.78029 4.84655 4.92348 4.94038 4.94708 4.95247 4.95721 4.96597 5.01436 5.02937 5.03867 5.04752 5.06394 5.07721 5.08261 5.08519 5.09248 5.09939 5.10755 5.13308 5.13472 5.14319 5.14772 5.15340 5.16349 5.17963 5.21006 5.21388 5.22810 5.23575 5.25932 5.26393 5.26561 5.29292 5.30702 5.31398 5.32056 5.32519 5.33998 5.34336 5.34802 5.36471 5.36633 5.38156 5.39581 5.41477 5.42035 5.42928 5.43875 5.44008 5.44602 5.45827 5.46575 5.47254 5.49521 5.50408 5.52882 5.53787 5.56407 5.59492 5.60675 5.63822 5.64718 5.65243 5.65737 5.66920 5.68444 5.69382 5.70270 5.71051 5.75629 5.77126 6.55796 6.68367 6.80115 6.80788 6.82327 6.83245 6.84354 6.85615 6.86576 6.87018 6.87507 6.88327 6.89933 6.90878 6.91702 6.93940 6.96058 6.98284 7.02760 14.18500 14.20067 14.22544 14.22831 14.23136 14.23801 14.24089 14.24443 14.25520 14.26225 14.26840 14.27490 14.27798 14.29089 14.29706 14.29985 14.30127 14.30922 14.31104 14.32699 14.33697 14.34999 14.35525 14.36319 14.36803 14.38608 14.40610 14.51710 14.52918 14.53128 14.54496 14.54812 14.55369 14.56223 14.57128 14.69691 14.79230 14.89829 14.90276 14.90624 14.91391 14.93285 14.95132 14.95720 14.95969 49.83069 49.85182 49.85919 49.86858 49.87452 49.89325 49.90625 49.93079 49.97093 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 -0.757647 0.269788 0.492972 0.538154 0.421656 0.382929 -0.712828 0.272906 -0.747575 0.440722 0.455944 0.606572 -0.668674 0.257503 -0.504755 0.248582 -0.621063 0.248266 -0.691787 0.284972 0.448774 -0.578733 0.261181 0.319624 -0.724139 0.383446 0.417388 0.255824 1.00000 4.9409 -1.8527 1.4501 5.4724 10.1556 -39.0429 -43.0720 -0.2787 -5.6499 2.5123 34.1420 -15.0564 -19.0856 -0.2787 -5.6499 2.5123 124.4056 -6.5107 23.6066 36.6727 -40.2691 30.7037 4.4155 -13.9269 8.1287 -4.4306 -536.2189 -443.7672 -425.8833 -169.4719 190.4762 42.6620 5.8172 -84.9345 11.2420 -400.0306 -280.6803 -146.1402 1.5046 -13.7572 4.1514 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS10 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF124 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6845382 RMSD=6.254e-09 Dipole=0.7542931,-1.9626523,-0.4631837 Quadrupole=2.2102986,0.4030232,-2.6133218,-13.2551617,-11.1174163,14.1928512 PG=C01 [X(H19O9)] 0 1.7575777413 -1.2123753813 -1.9706565046 0 2.1056112737 -0.9156538384 -2.8202323643 0 2.0340747634 -2.1545758218 -1.8760445176 0 1.4163588258 1.3603314807 0.7010156131 0 2.3706197591 -0.2029788941 -0.5773670526 0 -1.2988680282 -1.2365600942 0.2635025859 0 -0.9304769389 -0.7374717508 -1.4965150177 0 -1.4961734525 -1.0933396226 -2.1914829001 0 0.6403205891 1.9527414964 0.9469964204 0 0.1387707264 1.5708411142 1.7202054036 0 -0.0055533271 -0.9636166113 -1.7410293625 0 -0.0794941702 1.9986264691 0.1153605432 0 2.5389971126 0.3639685608 0.2019482976 0 3.4708899384 0.6045640087 0.2037488469 0 2.5237868209 -3.7918385541 -1.6692528335 0 3.090385987 -4.1185589819 -0.9619588014 0 -1.3685638443 -1.3548320909 1.2296286715 0 -1.9859728668 -2.0762306483 1.3847956848 0 -1.0948043779 0.8962984608 2.6315260965 0 -0.9932821328 0.7908779129 3.5839637209 0 -1.2416300741 -0.002759744 2.2409354222 0 -3.0134558961 2.207491552 0.9735454329 0 -3.6702285643 2.8739644882 1.1975639211 0 -2.5929881012 1.9105966104 1.7973249586 0 -1.049954014 1.9744417325 -0.8121781557 0 -1.1258544352 1.0737304776 -1.185010051 0 -1.8887197113 2.1612196032 -0.3240700716 0 2.3748062622 -4.5328241096 -2.2664749198