Gaussian 16 GINC-CIBELES2-162 LAMSABHI Optimization basicity/ CONF134 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:-1.5335,-.9854,1.6303;-2.2804,-1.5435,1.8532;-1.8622,-.2685,1.0582;1.3728,1.119,1.0433;-1.2953,.7131,-.9295;2.3922,-4.1655,1.7211;-3.5533,2.821,-1.1256;-4.4994,2.7649,-.9769;2.0536,.4124,.6822;1.5663,-.4863,.6353;-3.3521,3.7525,-1.2364;2.2825,.6724,-.2771;-1.713,1.1131,-.1492;-2.4094,1.7252,-.4739;.3013,2.0315,1.3805;.0321,2.0439,2.3023;1.747,-4.0634,1.0187;1.8036,-4.854,.4783;.6612,-1.6957,.371;-.1637,-1.5806,.9124;1.0542,-2.5724,.5825;-.098,-.4726,-1.976;.1363,-1.1187,-1.28;-.4855,-.9647,-2.7037;2.275,.9879,-1.7778;1.4998,.5382,-2.1573;3.0308,.8191,-2.3445;-.4959,1.8152,.8401; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228750/Gau-23037.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228750/" 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/ CONF134 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 3 4 4 5 5 6 7 7 7 9 9 10 12 13 13 15 15 17 17 19 19 19 22 22 22 25 25 2 3 20 13 9 15 13 22 17 8 11 14 10 12 19 25 14 28 16 28 18 21 20 21 23 23 24 26 26 27 0.9587 0.9742 1.657 1.841 1.0456 1.4472 0.9713 1.9835 0.9592 0.9593 0.9594 1.7129 1.0234 1.02 1.5335 1.5335 0.9823 1.7185 0.9603 0.9871 0.9593 1.701 0.9935 0.9839 1.8259 0.9781 0.9601 1.8994 0.9733 0.9596 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 2 2 3 1 13 8 8 11 4 4 10 3 3 3 5 5 14 4 4 16 6 6 18 10 10 10 20 20 21 1 5 5 5 23 23 24 19 12 12 26 22 1 1 1 3 5 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 19 19 19 20 22 22 22 22 22 22 23 25 25 25 26 3 20 20 13 22 11 14 14 10 12 12 5 14 28 14 28 28 16 28 28 18 21 21 20 21 23 21 23 23 19 23 24 26 24 26 26 22 26 27 27 25 107.5757 122.3871 106.7922 155.4999 158.3795 106.3523 124.2119 121.6633 107.4119 107.3838 106.7134 104.6353 128.825 89.2228 107.219 109.0348 115.9616 116.0576 109.403 107.5749 106.5712 123.7127 127.007 107.7464 115.4638 94.3786 108.5278 102.5611 126.2169 164.6052 99.4391 117.561 103.8869 107.3048 102.5869 122.6751 157.0678 106.8839 122.5427 108.4027 151.4876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 9 9 9 7 17 13 9 9 9 7 17 13 4 10 12 14 21 28 4 10 12 14 21 28 15 19 25 13 19 15 15 19 25 13 19 15 1 5 5 24 2 6 1 5 5 24 2 6 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 175.3321 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 169.3478 166.6545 177.4743 179.2429 167.9597 187.4505 177.0097 182.8564 176.5307 177.1256 177.0685 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 2 20 2 3 1 1 1 8 8 8 11 11 11 10 10 12 12 22 22 22 13 13 13 4 4 4 12 12 12 4 4 10 10 3 3 5 5 14 14 6 6 6 18 18 18 10 21 23 10 20 21 5 24 26 5 23 24 12 27 1 1 1 1 3 3 3 7 7 7 7 7 7 9 9 9 9 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 25 25 3 3 20 20 13 13 13 13 13 13 13 13 13 15 15 15 15 13 13 13 22 22 22 19 19 19 19 19 19 25 25 25 25 15 15 15 15 15 15 19 19 19 19 19 19 20 20 20 23 23 23 23 23 23 26 26 26 26 26 13 13 19 19 5 14 28 3 5 28 3 5 28 16 28 16 28 3 14 28 23 24 26 20 21 23 20 21 23 26 27 26 27 4 16 4 16 4 16 10 20 23 10 20 23 1 1 1 22 22 22 19 19 19 25 25 25 22 22 -162.8627 -29.8253 147.8718 23.4745 59.039 -173.8856 -50.4465 -7.7176 118.2247 -121.3284 138.4181 -95.6396 24.8073 76.6526 -44.0164 -171.2927 68.0383 -35.9628 -175.3657 58.3536 16.1953 131.4667 -89.3895 -18.5787 -142.2731 84.6733 -130.462 105.8436 -27.21 -82.7264 153.1735 28.5858 -95.5143 75.2438 -48.3863 -29.0658 -152.6959 -150.7275 85.6424 29.5523 -90.3838 146.982 -129.56 110.5039 -12.1303 49.5761 175.2628 -49.2499 -32.6444 76.6398 -158.8398 -46.2799 -169.1733 60.3634 62.7672 -40.4298 -160.7805 6.2737 140.1767 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 596.2993468782 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= 2.17D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 18 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00129 0.00171 0.00204 0.00294 0.00336 0.00525 0.00568 0.00682 0.00722 0.00822 0.00893 0.00920 0.01102 0.01118 0.01162 0.01197 0.01533 0.01742 0.01963 0.02187 0.02535 0.03034 0.03177 0.03310 0.03820 0.04040 0.04544 0.04791 0.05088 0.05582 0.05945 0.06203 0.06265 0.06388 0.06720 0.07003 0.07344 0.07617 0.07994 0.08245 0.08738 0.09114 0.09358 0.09807 0.10342 0.11392 0.11734 0.12490 0.13301 0.14293 0.15100 0.15777 0.15973 0.15996 0.16265 0.17091 0.17829 0.19089 0.37130 0.40756 0.41079 0.46450 0.47079 0.48361 0.50519 0.50791 0.50973 0.51189 0.51924 0.55441 0.55453 0.55582 0.55610 0.55636 0.55669 0.55791 0.59188 -5.59177516e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 1.81727 1.84724 3.21758 3.47791 1.96003 2.79382 1.84331 3.65568 1.82027 1.81985 1.82015 3.31934 1.92672 1.91629 2.95949 2.94897 1.85367 3.30731 1.81906 1.86369 1.81984 3.28233 1.87110 1.85779 3.45915 1.85603 1.82119 3.56490 1.84387 1.81777 1.88925 2.26403 1.91852 2.67912 2.76604 1.85836 2.22487 2.18599 1.88155 1.87597 1.86301 1.82910 2.20012 1.55804 1.87588 1.94930 2.02871 2.12721 1.92952 1.89785 1.85959 2.18920 2.23314 1.90057 2.03051 1.64923 1.89593 1.78778 2.17043 2.80513 1.77589 2.04192 1.80606 1.86873 1.81048 2.11878 2.72459 1.92015 2.27675 1.91256 2.59060 3.07626 2.95457 2.88020 3.15299 3.16814 2.90779 3.29848 3.08745 3.19801 3.10706 3.10094 3.01596 -3.03085 -0.47159 2.79052 0.39541 0.98876 -3.10898 -0.97061 -0.40310 1.77904 -2.31598 2.53053 -1.57051 0.61766 1.51327 -0.73512 -2.81442 1.22038 -0.64294 -3.01966 1.01886 0.27643 2.30555 -1.59824 -0.31857 -2.51048 1.48351 -2.27518 1.81609 -0.47310 -1.47190 2.36624 0.47242 -1.97262 1.31634 -1.01172 -0.51290 -2.84096 -2.66834 1.28679 0.65496 -1.48868 2.66873 -2.53378 1.60577 -0.52001 0.87024 3.09744 -0.86151 -0.58299 1.34533 -2.78837 -0.77949 -2.93127 1.09174 1.08082 -0.76770 -2.86577 0.16309 2.77396 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00023 -0.00011 -0.00005 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00010 -0.00006 0.00004 0.00025 -0.00025 -0.00001 -0.00024 -0.00001 0.00000 -0.00000 -0.00023 0.00003 0.00002 -0.00057 0.00003 -0.00000 0.00027 0.00000 -0.00000 -0.00000 -0.00016 0.00001 0.00013 0.00013 -0.00002 0.00003 0.00001 0.00007 0.00019 0.00002 -0.00007 0.00002 -0.00013 -0.00000 0.00001 0.00016 0.00025 0.00028 0.00012 -0.00002 0.00003 0.00007 -0.00028 0.00020 -0.00023 -0.00009 0.00022 0.00012 0.00002 0.00003 -0.00021 0.00045 0.00001 -0.00007 -0.00017 0.00013 -0.00002 0.00012 0.00000 -0.00032 -0.00005 -0.00003 0.00023 -0.00002 -0.00030 -0.00036 -0.00007 -0.00001 0.00024 -0.00000 0.00005 -0.00032 0.00026 0.00001 -0.00064 -0.00042 -0.00034 -0.00041 -0.00031 0.00014 0.00004 0.00015 0.00031 0.00022 0.00033 0.00071 -0.00004 0.00085 0.00009 0.00034 0.00037 0.00017 -0.00015 -0.00022 -0.00021 -0.00009 0.00012 0.00004 -0.00034 -0.00012 -0.00021 0.00020 0.00018 0.00040 0.00038 0.00005 -0.00059 0.00017 -0.00047 0.00010 -0.00054 -0.00129 -0.00094 -0.00113 0.00038 0.00073 0.00054 0.00039 0.00039 0.00063 -0.00022 -0.00053 -0.00036 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1.86876 1.81040 2.11859 2.72477 1.92018 2.27687 1.91256 2.59018 3.07624 2.95451 2.88037 3.15297 3.16788 2.90759 3.29853 3.08726 3.19801 3.10706 3.10097 3.01571 -3.03050 -0.47148 2.78994 0.39505 0.98827 -3.10950 -0.97093 -0.40284 1.77923 -2.31579 2.53053 -1.57059 0.61758 1.51413 -0.73497 -2.81348 1.22061 -0.64269 -3.01939 1.01892 0.27641 2.30548 -1.59832 -0.31880 -2.51051 1.48344 -2.27558 1.81590 -0.47334 -1.47180 2.36608 0.47267 -1.97263 1.31614 -1.01264 -0.51298 -2.84176 -2.66846 1.28595 0.65358 -1.48962 2.66751 -2.53340 1.60659 -0.51947 0.87066 3.09779 -0.86088 -0.58332 1.34462 -2.78884 -0.77915 -2.93069 1.09258 1.08059 -0.76811 -2.86603 0.16312 2.77423 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000004 0.001786 0.000454 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.695237e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 3 4 4 5 5 6 7 7 7 9 9 10 12 13 13 15 15 17 17 19 19 19 22 22 22 25 25 2 3 20 13 9 15 13 22 17 8 11 14 10 12 19 25 14 28 16 28 18 21 20 21 23 23 24 26 26 27 0.9617 0.9775 1.7027 1.8404 1.0372 1.4784 0.9754 1.9345 0.9632 0.963 0.9632 1.7565 1.0196 1.0141 1.5661 1.5605 0.9809 1.7502 0.9626 0.9862 0.963 1.7369 0.9901 0.9831 1.8305 0.9822 0.9637 1.8865 0.9757 0.9619 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 2 2 3 1 13 8 8 11 4 4 10 3 3 3 5 5 14 4 4 16 6 6 18 10 10 10 20 20 21 1 5 5 5 23 23 24 19 12 12 26 22 1 1 1 3 5 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 19 19 19 20 22 22 22 22 22 22 23 25 25 25 26 3 20 20 13 22 11 14 14 10 12 12 5 14 28 14 28 28 16 28 28 18 21 21 20 21 23 21 23 23 19 23 24 26 24 26 26 22 26 27 27 25 108.2461 129.7194 109.9228 153.502 158.4822 106.476 127.4759 125.2479 107.8047 107.4852 106.7425 104.7999 126.0574 89.2692 107.4802 111.6864 116.2363 121.8802 110.5532 108.7388 106.5469 125.4319 127.9494 108.8945 116.3399 94.494 108.6286 102.432 124.3567 160.7223 101.7509 116.9935 103.4796 107.0703 103.7331 121.3972 156.1072 110.0167 130.448 109.5815 148.4303 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 9 9 9 7 17 13 9 9 9 7 17 4 10 12 14 21 28 4 10 12 14 21 15 19 25 13 19 15 15 19 25 13 19 1 5 5 24 2 6 1 5 5 24 2 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 176.2567 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 169.2843 165.0233 180.6528 181.5213 166.6039 188.9892 176.8979 183.2326 178.0212 177.6706 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2 20 2 3 1 1 1 8 8 8 11 11 11 10 10 12 12 22 22 22 13 13 13 4 4 4 12 12 12 4 4 10 10 3 3 5 5 14 14 6 6 6 18 18 18 10 21 23 10 20 21 5 24 26 5 23 24 12 1 1 1 1 3 3 3 7 7 7 7 7 7 9 9 9 9 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 25 3 3 20 20 13 13 13 13 13 13 13 13 13 15 15 15 15 13 13 13 22 22 22 19 19 19 19 19 19 25 25 25 25 15 15 15 15 15 15 19 19 19 19 19 19 20 20 20 23 23 23 23 23 23 26 26 26 26 13 13 19 19 5 14 28 3 5 28 3 5 28 16 28 16 28 3 14 28 23 24 26 20 21 23 20 21 23 26 27 26 27 4 16 4 16 4 16 10 20 23 10 20 23 1 1 1 22 22 22 19 19 19 25 25 25 22 -173.6551 -27.0204 159.8852 22.6555 56.6518 -178.1315 -55.6118 -23.0961 101.9315 -132.6957 144.9886 -89.9837 35.389 86.7038 -42.1194 -161.2543 69.9226 -36.8375 -173.0137 58.3763 15.838 132.0981 -91.5723 -18.2527 -143.8402 84.9989 -130.3581 104.0545 -27.1065 -84.3336 135.5758 27.0677 -113.0229 75.4206 -57.9672 -29.3872 -162.775 -152.8847 73.7275 37.5262 -85.295 152.9069 -145.175 92.0038 -29.7942 49.8613 177.4702 -49.3606 -33.4027 77.0816 -159.7619 -44.6612 -167.9492 62.5522 61.9263 -43.9862 -164.1967 9.3443 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0241476415 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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7.785671 3.314232 3.709970 7.035840 2.303969 5.132277 5.691470 4.730982 5.651069 6.274373 6.795381 4.567418 5.301131 5.096731 3.450890 3.754974 4.009504 0.961925 1.583187 0.000000 3.105242 3.903879 2.523504 2.045029 2.297000 6.865154 3.825958 4.618320 2.949089 3.142160 4.163272 3.230920 1.750156 2.354382 0.986220 1.584046 6.424488 7.185859 3.799325 3.509469 4.740245 3.694202 3.744672 4.547324 3.904569 3.875592 4.827167 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 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Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 315 315 315 315 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= 2.24D-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= 315 315 315 315 315 MxSgAt= 28 MxSgA2= 28. 1 2.74104148e-01 -7.58921835e-01 -1.15011039e+00 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 0.002745200 0.000152269 0.000274512 -0.003121542 -0.001948034 0.001849382 -0.001962662 0.002923086 -0.001635460 0.001596788 -0.001666350 -0.000699409 0.000874385 -0.001567924 -0.003385236 0.002681369 -0.000592373 0.003459802 0.002320228 -0.002743706 0.000663310 -0.004290582 -0.000400031 0.000167674 0.000881817 0.001005491 -0.000146293 0.000951646 0.001264887 -0.000206866 0.000868550 0.004172806 -0.000974467 -0.000148492 -0.000447617 0.002191985 0.001363688 -0.000758964 0.002289020 -0.000734530 0.000384729 -0.000680372 0.000615513 0.000658396 -0.000808665 -0.000975638 0.001337871 0.003350089 -0.001768310 0.002622929 -0.001019965 -0.000099874 -0.003416130 -0.002142410 -0.000233517 0.000067231 -0.000958370 0.000232767 -0.001218739 0.000275773 -0.000355665 -0.000289242 -0.000011911 0.000873681 0.005009100 0.001967919 0.000834621 -0.002951806 0.001719776 -0.001441023 -0.001556580 -0.002796449 -0.000161035 0.000753781 0.001775348 -0.002615680 -0.001441598 -0.001982720 0.002608467 0.000520087 -0.002650726 -0.001540168 0.000126434 0.000114732 0.005009100 0.001832300 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.658553551265 -688.658554126760 -0.000000575496 -688.658554120026 0.000000006734 -688.658554139675 -0.000000019649 -688.658554139779 -0.000000000104 -688.658554139833 -0.000000000054 -688.658554139832 0.000000000001 -688.658554140 7 6.864459738297e+02 -2.801639227639e+03 8.339302384050e+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) PT6868.600S Tue Aug 1 12:06:54 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 -0.642639 0.320725 0.355922 0.475725 0.344928 0.305790 -0.609122 0.304820 -0.558901 0.423917 0.301188 0.428259 -0.831956 0.521714 -0.630188 0.288425 -0.622324 0.309148 -0.895038 0.413401 0.549331 -0.652926 0.334253 0.323489 -0.623874 0.353928 0.318159 0.393842 1.00000 -19.30609 -19.27338 -19.26995 -19.26717 -19.26529 -19.26359 -19.26215 -19.25300 -19.25019 -1.21420 -1.16590 -1.16094 -1.15815 -1.15397 -1.15201 -1.14669 -1.13769 -1.12978 -0.71217 -0.70979 -0.69528 -0.68424 -0.68073 -0.67953 -0.67668 -0.67497 -0.67104 -0.66090 -0.58508 -0.56905 -0.55675 -0.54240 -0.53342 -0.52687 -0.51830 -0.51073 -0.50016 -0.47398 -0.46916 -0.46429 -0.46123 -0.45918 -0.45691 -0.45498 -0.44458 -0.12547 -0.10158 -0.09228 -0.08116 -0.07418 -0.06108 -0.03897 -0.02135 -0.01603 -0.01368 -0.01068 -0.00370 -0.00088 0.00740 0.01149 0.02251 0.02846 0.03798 0.04295 0.04645 0.04937 0.06411 0.06577 0.07043 0.07421 0.07647 0.08173 0.08784 0.09847 0.10378 0.10627 0.11390 0.11787 0.12365 0.12761 0.13001 0.14043 0.14636 0.15303 0.15773 0.16585 0.16791 0.17277 0.18871 0.18987 0.20060 0.21691 0.22990 0.25136 0.26561 0.27561 0.29946 0.31735 0.34188 0.36447 0.37316 0.37518 0.38519 0.39170 0.39912 0.40356 0.41092 0.41939 0.43199 0.43513 0.44589 0.46442 0.48346 0.48853 0.50517 0.51756 0.53014 0.55854 0.56973 0.76934 0.78512 0.78794 0.79845 0.81868 0.82452 0.83938 0.85211 0.85655 0.86089 0.86549 0.87481 0.88707 0.90082 0.91328 0.91651 0.91952 0.93475 0.94431 0.94854 0.95669 0.96489 0.97310 0.99609 1.00521 1.02446 1.05978 1.07430 1.10473 1.12311 1.12763 1.13374 1.14386 1.15263 1.16010 1.17182 1.17875 1.19973 1.21061 1.23162 1.24098 1.24918 1.27621 1.28593 1.28882 1.32819 1.33366 1.34020 1.34508 1.35912 1.37076 1.37450 1.40103 1.40319 1.42708 1.43617 1.44809 1.45474 1.47052 1.49936 1.50827 1.53119 1.55201 1.55937 1.56889 1.58677 1.60552 1.66539 1.68487 1.69260 1.74074 1.75120 1.79525 1.84829 1.85153 1.89522 1.89675 1.91370 1.92068 1.94985 1.95662 2.01296 2.09310 2.10086 2.11950 2.13795 2.16326 2.17467 2.19845 2.22472 2.22807 2.25275 2.25823 2.26363 2.29370 2.33655 2.34757 2.38428 2.40584 2.43082 2.43529 2.50736 2.51703 2.54155 2.59061 2.59883 2.63546 2.64368 2.65390 2.67477 2.71264 2.73973 2.93566 2.93788 2.94638 2.97500 2.98289 2.98950 2.99258 3.00184 3.00584 3.00982 3.02100 3.03178 3.04077 3.05068 3.05364 3.08907 3.14555 3.15357 3.15923 3.17611 3.17912 3.18952 3.19295 3.21084 3.22385 3.23568 3.45269 3.55900 3.56326 3.56563 3.58469 3.58903 3.60183 3.61322 3.62661 3.68188 3.71884 3.72774 3.73191 3.78065 3.78254 3.79011 3.79672 3.81597 3.84701 4.79784 4.80326 4.81734 4.84366 4.85159 4.90562 4.90661 4.94804 4.98889 5.19222 5.23404 5.24489 5.25418 5.26917 5.29249 5.34400 5.37532 5.48710 5.49039 5.51360 5.52248 5.52556 5.55478 5.56754 5.58951 5.61305 5.65163 49.72267 49.72839 49.73229 49.75970 49.76507 49.77808 49.78651 49.82908 49.84402 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 -0.653580 0.328909 0.350794 0.471611 0.347591 0.308106 -0.623703 0.307035 -0.529885 0.426288 0.304863 0.419865 -0.826805 0.519887 -0.650463 0.302779 -0.627672 0.309309 -0.888775 0.408619 0.548688 -0.656157 0.337568 0.324714 -0.649248 0.353562 0.340861 0.395240 1.00000 7.99892631e-02 -7.73719095e-01 -1.10375064e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2033 -1.9666 -2.8055 3.4321 12.3199 -35.3196 -40.6501 0.5991 -1.5823 -3.4770 33.5365 -14.1030 -19.4335 0.5991 -1.5823 -3.4770 -21.0320 8.0250 -9.0299 9.9986 -83.6501 -40.1269 0.1120 -0.7708 -23.5359 -1.5512 182.9159 -452.3777 -335.2408 -143.2367 86.3585 84.1763 -84.6128 -59.3756 -14.6995 -355.5140 -358.6141 -210.5690 77.6215 -4.6389 -3.9327 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.6585541 1.575E-9 8.411E-6 2.3905786,8.4735838,-10.8641624,-18.5920611,0.8425409,-5.8571261 C01 [X(H19O9)] -0.795993 -0.9062098 -0.6070288 -0.000000395 0.000002961 -0.000001486 0.000000400 -0.000002304 -0.000002795 0.000003751 0.000002460 0.000006138 0.000017908 -0.000012758 -0.000013002 -0.000006136 -0.000001974 0.000014857 -0.000003383 0.000006920 -0.000003806 -0.000003476 0.000005584 -0.000005243 0.000003567 -0.000005035 0.000002582 -0.000011454 0.000001597 0.000006999 0.000004194 0.000016760 0.000006535 0.000003155 -0.000003181 0.000002888 0.000002201 -0.000000008 -0.000000057 -0.000001081 0.000011616 -0.000011159 -0.000005620 0.000000048 0.000002486 0.000010885 -0.000002439 0.000010706 -0.000010401 0.000006310 -0.000005780 0.000003559 -0.000014501 0.000005723 -0.000000674 0.000008213 -0.000000963 -0.000017395 -0.000020102 -0.000021291 0.000007355 0.000004761 0.000007688 0.000000740 0.000001497 0.000001000 -0.000000007 -0.000007069 0.000004010 0.000020352 0.000006295 0.000007511 -0.000001813 0.000008186 0.000001315 -0.000009103 0.000002243 0.000014555 0.000004958 -0.000011726 -0.000023654 -0.000001009 0.000000800 0.000000153 -0.000011077 -0.000005155 -0.000005911 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:-1.5658,-.9698,1.6066;-2.3278,-1.4063,1.9986;-1.8881,-.2388,1.0433;1.4102,1.1031,1.0927;-1.2447,.7044,-.9447;2.4213,-4.3233,1.6473;-3.5978,2.8265,-1.1021;-4.5501,2.6858,-1.1282;2.0792,.4001,.7267;1.595,-.4959,.6792;-3.4527,3.7538,-1.3184;2.3044,.6613,-.2269;-1.6657,1.1253,-.172;-2.3699,1.72,-.5077;.3324,2.0653,1.4063;.0823,2.2709,2.3128;1.8241,-4.1445,.9129;1.7037,-4.979,.4477;.676,-1.7331,.4007;-.154,-1.6422,.933;1.0682,-2.6167,.5789;-.0903,-.4889,-1.9376;.1493,-1.1511,-1.2529;-.4872,-.9715,-2.6713;2.2492,.9741,-1.7547;1.4909,.515,-2.1625;2.9575,1.0623,-2.3997;-.4825,1.8516,.8935; Gaussian 16 GINC-CIBELES2-162 LAMSABHI Optimization basicity/ CONF134 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:-1.5658,-.9698,1.6066;-2.3278,-1.4063,1.9986;-1.8881,-.2388,1.0433;1.4102,1.1031,1.0927;-1.2447,.7044,-.9447;2.4213,-4.3233,1.6473;-3.5978,2.8265,-1.1021;-4.5501,2.6858,-1.1282;2.0792,.4001,.7267;1.595,-.496,.6792;-3.4527,3.7538,-1.3184;2.3044,.6613,-.2269;-1.6657,1.1253,-.172;-2.3699,1.72,-.5077;.3324,2.0653,1.4063;.0823,2.2709,2.3128;1.8241,-4.1445,.9129;1.7037,-4.979,.4477;.676,-1.7331,.4007;-.154,-1.6422,.933;1.0682,-2.6167,.5789;-.0903,-.4889,-1.9376;.1493,-1.1511,-1.2529;-.4872,-.9715,-2.6713;2.2492,.9741,-1.7547;1.4909,.515,-2.1625;2.9575,1.0623,-2.3997;-.4825,1.8516,.8935; Optimization basicity/ CONF134 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/CONF134/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 3 4 4 5 5 6 7 7 7 9 9 10 12 13 13 15 15 17 17 19 19 19 22 22 22 25 25 2 3 20 13 9 15 13 22 17 8 11 14 10 12 19 25 14 28 16 28 18 21 20 21 23 23 24 26 26 27 0.9617 0.9775 1.7027 1.8404 1.0372 1.4784 0.9754 1.9345 0.9632 0.963 0.9632 1.7565 1.0196 1.0141 1.5661 1.5605 0.9809 1.7502 0.9626 0.9862 0.963 1.7369 0.9901 0.9831 1.8305 0.9822 0.9637 1.8865 0.9757 0.9619 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 2 2 3 1 13 8 8 11 4 4 10 3 3 3 5 5 14 4 4 16 6 6 18 10 10 10 20 20 21 1 5 5 5 23 23 24 19 12 12 26 22 1 1 1 3 5 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 19 19 19 20 22 22 22 22 22 22 23 25 25 25 26 3 20 20 13 22 11 14 14 10 12 12 5 14 28 14 28 28 16 28 28 18 21 21 20 21 23 21 23 23 19 23 24 26 24 26 26 22 26 27 27 25 108.2461 129.7194 109.9228 153.502 158.4822 106.476 127.4759 125.2479 107.8047 107.4852 106.7425 104.7999 126.0574 89.2692 107.4802 111.6864 116.2363 121.8802 110.5532 108.7388 106.5469 125.4319 127.9494 108.8945 116.3399 94.494 108.6286 102.432 124.3567 160.7223 101.7509 116.9935 103.4796 107.0703 103.7331 121.3972 156.1072 110.0167 130.448 109.5815 148.4303 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 9 9 9 7 17 13 9 9 9 7 17 13 4 10 12 14 21 28 4 10 12 14 21 28 15 19 25 13 19 15 15 19 25 13 19 15 1 5 5 24 2 6 1 5 5 24 2 6 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 176.2567 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 169.2843 165.0233 180.6528 181.5213 166.6039 188.9892 176.8979 183.2326 178.0212 177.6706 172.802 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 2 20 2 3 1 1 1 8 8 8 11 11 11 10 10 12 12 22 22 22 13 13 13 4 4 4 12 12 12 4 4 10 10 3 3 5 5 14 14 6 6 6 18 18 18 10 21 23 10 20 21 5 24 26 5 23 24 12 27 1 1 1 1 3 3 3 7 7 7 7 7 7 9 9 9 9 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 25 25 3 3 20 20 13 13 13 13 13 13 13 13 13 15 15 15 15 13 13 13 22 22 22 19 19 19 19 19 19 25 25 25 25 15 15 15 15 15 15 19 19 19 19 19 19 20 20 20 23 23 23 23 23 23 26 26 26 26 26 13 13 19 19 5 14 28 3 5 28 3 5 28 16 28 16 28 3 14 28 23 24 26 20 21 23 20 21 23 26 27 26 27 4 16 4 16 4 16 10 20 23 10 20 23 1 1 1 22 22 22 19 19 19 25 25 25 22 22 -173.6551 -27.0204 159.8852 22.6555 56.6518 -178.1315 -55.6118 -23.0961 101.9315 -132.6957 144.9886 -89.9837 35.389 86.7038 -42.1194 -161.2543 69.9226 -36.8375 -173.0137 58.3763 15.838 132.0981 -91.5723 -18.2527 -143.8402 84.9989 -130.3581 104.0545 -27.1065 -84.3336 135.5758 27.0677 -113.0229 75.4206 -57.9672 -29.3872 -162.775 -152.8847 73.7275 37.5262 -85.295 152.9069 -145.175 92.0038 -29.7942 49.8613 177.4702 -49.3606 -33.4027 77.0816 -159.7619 -44.6612 -167.9492 62.5522 61.9263 -43.9862 -164.1967 9.3443 158.936 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00016 0.00027 0.00050 0.00054 0.00067 0.00075 0.00079 0.00086 0.00091 0.00106 0.00132 0.00247 0.00293 0.00380 0.00494 0.00514 0.00590 0.00601 0.00710 0.00751 0.00824 0.00858 0.00901 0.00976 0.00986 0.01025 0.01107 0.01129 0.01166 0.01261 0.01403 0.01435 0.01496 0.01605 0.01620 0.01668 0.01713 0.01744 0.01871 0.01949 0.02072 0.02087 0.02344 0.02504 0.02678 0.03269 0.03320 0.03694 0.04040 0.04903 0.05145 0.05499 0.05962 0.06146 0.07074 0.07826 0.08391 0.10324 0.10395 0.31415 0.33889 0.35416 0.41425 0.42155 0.43472 0.46487 0.46804 0.47107 0.47203 0.47621 0.53448 0.53490 0.53494 0.53865 0.54000 0.54015 0.54144 0.54201 Angle between quadratic step and forces= 67.18 degrees. 1 2 0.00095389 0.00000075 0.00000090 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 1.81727 1.84724 3.21758 3.47791 1.96003 2.79382 1.84331 3.65568 1.82027 1.81985 1.82015 3.31934 1.92672 1.91629 2.95949 2.94897 1.85367 3.30731 1.81906 1.86369 1.81984 3.28233 1.87110 1.85779 3.45915 1.85603 1.82119 3.56490 1.84387 1.81777 1.88925 2.26403 1.91852 2.67912 2.76604 1.85836 2.22487 2.18599 1.88155 1.87597 1.86301 1.82910 2.20012 1.55804 1.87588 1.94930 2.02871 2.12721 1.92952 1.89785 1.85959 2.18920 2.23314 1.90057 2.03051 1.64923 1.89593 1.78778 2.17043 2.80513 1.77589 2.04192 1.80606 1.86873 1.81048 2.11878 2.72459 1.92015 2.27675 1.91256 2.59060 3.07626 2.95457 2.88020 3.15299 3.16814 2.90779 3.29848 3.08745 3.19801 3.10706 3.10094 3.01596 -3.03085 -0.47159 2.79052 0.39541 0.98876 -3.10898 -0.97061 -0.40310 1.77904 -2.31598 2.53053 -1.57051 0.61766 1.51327 -0.73512 -2.81442 1.22038 -0.64294 -3.01966 1.01886 0.27643 2.30555 -1.59824 -0.31857 -2.51048 1.48351 -2.27518 1.81609 -0.47310 -1.47190 2.36624 0.47242 -1.97262 1.31634 -1.01172 -0.51290 -2.84096 -2.66834 1.28679 0.65496 -1.48868 2.66873 -2.53378 1.60577 -0.52001 0.87024 3.09744 -0.86151 -0.58299 1.34533 -2.78837 -0.77949 -2.93127 1.09174 1.08082 -0.76770 -2.86577 0.16309 2.77396 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00007 0.00007 -0.00015 0.00032 -0.00002 0.00036 -0.00002 -0.00001 -0.00001 -0.00022 -0.00011 0.00005 0.00064 -0.00028 0.00001 -0.00051 -0.00001 0.00004 -0.00002 -0.00002 0.00001 -0.00000 -0.00116 0.00005 -0.00001 0.00022 0.00001 -0.00000 -0.00005 -0.00053 0.00015 0.00034 0.00026 0.00005 -0.00029 -0.00005 0.00007 -0.00006 -0.00004 -0.00029 0.00007 -0.00005 0.00007 -0.00062 0.00065 0.00081 0.00042 -0.00000 0.00007 0.00000 0.00002 -0.00051 0.00005 -0.00035 -0.00001 0.00032 0.00039 0.00010 0.00015 -0.00082 0.00115 0.00002 -0.00035 -0.00011 0.00058 0.00055 0.00009 0.00008 -0.00123 0.00007 -0.00016 0.00018 -0.00026 -0.00031 -0.00008 0.00021 -0.00041 -0.00007 0.00006 0.00000 0.00021 0.00170 0.00099 -0.00066 -0.00005 -0.00162 -0.00176 -0.00093 0.00092 0.00048 0.00015 -0.00103 -0.00147 -0.00179 0.00170 0.00035 0.00162 0.00027 -0.00053 -0.00046 -0.00090 0.00087 0.00060 0.00086 -0.00053 -0.00022 -0.00039 -0.00040 -0.00010 -0.00026 -0.00013 -0.00164 -0.00004 -0.00155 -0.00073 -0.00225 -0.00036 -0.00187 -0.00043 -0.00195 0.00010 0.00081 0.00015 0.00242 0.00312 0.00246 0.00007 -0.00022 0.00047 -0.00136 -0.00192 -0.00135 0.00112 0.00197 0.00230 -0.00091 -0.00133 -0.00099 0.00094 0.00193 0.00000 -0.00000 -0.00007 0.00007 -0.00015 0.00032 -0.00002 0.00036 -0.00002 -0.00001 -0.00001 -0.00022 -0.00011 0.00005 0.00064 -0.00028 0.00001 -0.00051 -0.00001 0.00004 -0.00002 -0.00002 0.00001 -0.00000 -0.00116 0.00005 -0.00001 0.00022 0.00001 -0.00000 -0.00005 -0.00053 0.00015 0.00034 0.00026 0.00005 -0.00029 -0.00005 0.00007 -0.00006 -0.00004 -0.00029 0.00007 -0.00005 0.00007 -0.00062 0.00065 0.00081 0.00042 -0.00000 0.00007 0.00000 0.00002 -0.00051 0.00005 -0.00035 -0.00001 0.00032 0.00039 0.00009 0.00015 -0.00082 0.00115 0.00002 -0.00035 -0.00011 0.00058 0.00055 0.00009 0.00008 -0.00123 0.00007 -0.00016 0.00018 -0.00026 -0.00031 -0.00008 0.00021 -0.00041 -0.00007 0.00006 0.00000 0.00021 0.00170 0.00099 -0.00066 -0.00005 -0.00162 -0.00176 -0.00093 0.00092 0.00048 0.00015 -0.00103 -0.00147 -0.00179 0.00170 0.00035 0.00162 0.00027 -0.00053 -0.00046 -0.00090 0.00087 0.00060 0.00086 -0.00053 -0.00022 -0.00039 -0.00040 -0.00010 -0.00026 -0.00013 -0.00165 -0.00004 -0.00155 -0.00073 -0.00225 -0.00036 -0.00187 -0.00043 -0.00195 0.00010 0.00081 0.00015 0.00242 0.00312 0.00246 0.00007 -0.00022 0.00047 -0.00136 -0.00192 -0.00135 0.00112 0.00197 0.00230 -0.00091 -0.00133 -0.00099 0.00094 0.00193 1.81727 1.84723 3.21752 3.47798 1.95989 2.79413 1.84329 3.65604 1.82026 1.81985 1.82014 3.31912 1.92660 1.91634 2.96013 2.94869 1.85368 3.30680 1.81905 1.86373 1.81983 3.28231 1.87111 1.85779 3.45799 1.85607 1.82118 3.56512 1.84387 1.81777 1.88920 2.26351 1.91867 2.67946 2.76629 1.85841 2.22458 2.18594 1.88162 1.87591 1.86297 1.82882 2.20019 1.55799 1.87595 1.94867 2.02935 2.12802 1.92994 1.89785 1.85967 2.18920 2.23316 1.90006 2.03057 1.64888 1.89592 1.78810 2.17082 2.80523 1.77603 2.04110 1.80722 1.86875 1.81013 2.11867 2.72516 1.92070 2.27684 1.91264 2.58937 3.07633 2.95441 2.88038 3.15273 3.16784 2.90771 3.29869 3.08704 3.19795 3.10712 3.10094 3.01617 -3.02915 -0.47060 2.78987 0.39537 0.98714 -3.11075 -0.97153 -0.40219 1.77952 -2.31583 2.52950 -1.57198 0.61586 1.51497 -0.73477 -2.81280 1.22065 -0.64346 -3.02012 1.01796 0.27730 2.30615 -1.59738 -0.31910 -2.51071 1.48312 -2.27558 1.81600 -0.47336 -1.47203 2.36460 0.47238 -1.97417 1.31561 -1.01397 -0.51326 -2.84283 -2.66878 1.28484 0.65506 -1.48787 2.66888 -2.53136 1.60889 -0.51754 0.87031 3.09722 -0.86104 -0.58435 1.34341 -2.78972 -0.77837 -2.92930 1.09404 1.07991 -0.76903 -2.86676 0.16403 2.77589 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000004 0.004092 0.000954 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.123468e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 592.6281584309 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) -0.0236971663 0.000000 0.961659 0.000000 0.977515 1.571297 0.000000 3.662961 4.592345 3.561126 0.000000 3.068427 3.780391 2.292561 3.370204 0.000000 5.210070 5.584465 5.968180 5.547602 6.740621 0.000000 5.086994 5.398467 4.113580 5.732980 3.172576 9.742094 0.000000 5.454191 5.608966 4.511618 6.554581 3.858176 10.267978 0.963024 0.000000 3.992098 4.929711 4.030870 1.037204 3.732894 4.824423 6.438980 7.253500 0.000000 3.327980 4.237672 3.511541 1.661938 3.484541 4.033449 6.416951 7.152146 1.019575 0.000000 5.867530 6.236518 4.895513 6.040442 3.783305 10.418168 0.963181 1.543137 6.784650 6.894199 0.000000 4.582644 5.539383 4.472202 1.654128 3.621191 5.326634 6.347435 7.203842 1.014057 1.632030 6.625585 0.000000 2.750065 3.399834 1.840433 3.325838 0.975438 7.049905 2.737145 3.416009 3.918956 3.739739 3.378788 3.997515 0.000000 3.514510 4.007126 2.544522 4.151002 1.577496 8.007574 1.756519 2.463974 4.802133 4.694666 2.442510 4.800894 0.980918 0.000000 3.585421 4.413538 3.220454 1.478423 3.141086 6.725788 4.724176 5.536045 2.507203 2.946662 4.960020 2.920108 2.714266 3.329425 0.000000 3.703732 4.407874 3.434114 2.148394 3.850517 7.028383 5.051088 5.785534 3.162793 3.551406 5.280245 3.738759 3.246951 3.777880 0.962607 0.000000 4.695885 5.090646 5.389986 5.266911 6.031585 0.963248 9.058245 9.562917 4.555494 3.663159 9.757328 4.962402 6.413002 7.348463 6.405450 6.793446 0.000000 5.301595 5.605618 5.977128 6.123269 6.552399 1.543901 9.562159 10.017183 5.399421 4.490387 10.294170 5.712251 7.000036 7.898395 7.240317 7.659616 0.963020 0.000000 2.657480 3.417964 3.036476 3.010235 3.382365 3.362965 6.427525 7.012544 2.574014 1.566096 7.078583 2.962892 3.739223 4.693200 3.944193 4.476650 2.719465 3.405145 0.000000 1.702672 2.432397 2.233589 3.163635 3.197203 3.785583 5.997558 6.504307 3.033239 2.106498 6.713177 3.563030 3.341490 4.276722 3.769104 4.156007 3.189768 3.849823 0.990145 0.000000 3.272055 3.874682 3.822286 3.770673 4.324456 2.425838 7.363831 7.911783 3.185150 2.187554 8.038741 3.594905 4.694790 5.639898 4.811172 5.278978 1.736933 2.449826 0.983101 1.602733 0.000000 3.869045 4.619692 3.490023 3.737471 1.934501 5.819148 4.898199 5.533853 3.549043 3.112601 5.448739 3.159787 2.864386 3.481400 4.228961 5.070742 5.015363 5.391678 2.757351 3.094284 3.493264 0.000000 3.339327 4.095533 3.202457 3.488994 2.341120 4.861745 5.466652 6.068048 3.170122 2.500529 6.085676 2.997017 3.105533 3.891587 4.177308 4.942574 4.056667 4.467914 1.830504 2.260864 2.519600 0.982167 0.000000 4.411740 5.038311 4.037004 4.698076 2.522595 6.192271 5.153932 5.680143 4.473746 3.973418 5.740398 4.053962 3.468680 3.933147 5.149824 5.973208 5.315699 5.530755 3.371999 3.681289 3.961079 0.963733 1.564973 0.000000 5.443512 6.379883 5.139812 2.971320 3.596696 6.298123 6.168082 7.039445 2.552663 2.917756 6.358333 1.560530 4.225483 4.842280 3.854466 4.787699 5.787662 6.370934 3.801317 4.454722 4.442439 2.765383 3.029528 3.480496 0.000000 5.074854 5.965615 4.718379 3.308891 3.000395 6.228105 5.688840 6.502049 2.950723 3.017979 5.970025 2.104687 3.781386 4.369925 4.059763 5.009558 5.592829 6.086316 3.505425 4.115986 4.183535 1.886464 2.324460 2.526225 0.975733 0.000000 6.374899 7.305639 6.084923 3.820029 4.461268 6.757954 6.911444 7.785671 3.314232 3.709970 7.035840 2.303969 5.132277 5.691470 4.730982 5.651069 6.274373 6.795381 4.567418 5.301131 5.096731 3.450890 3.754974 4.009504 0.961925 1.583187 0.000000 3.105242 3.903879 2.523504 2.045029 2.297000 6.865154 3.825958 4.618320 2.949089 3.142160 4.163272 3.230920 1.750156 2.354382 0.986220 1.584046 6.424488 7.185859 3.799325 3.509469 4.740245 3.694202 3.744672 4.547324 3.904569 3.875592 4.827167 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:.0173,-2.3614,.6247;-.064,-3.3192,.598;-.8367,-1.9739,.3491;.2324,1.1106,1.7719;-1.4901,-.1297,-.8459;5.0747,-1.1547,.2897;-4.6061,-.7094,-.7066;-5.1037,-1.4693,-1.0267;1.1227,1.409,1.3313;1.4882,.6187,.8008;-5.2544,-.0341,-.4799;.9016,2.135,.6588;-1.9402,-.5716,-.1018;-2.8921,-.6362,-.3297;-1.1206,.6673,2.1699;-1.2769,.1815,2.9861;4.436,-1.1733,-.4311;4.9118,-1.4776,-1.2112;1.7982,-.5611,-.1813;1.2989,-1.3636,.1138;2.7452,-.8022,-.2884;-.0314,.5571,-1.9149;.7395,.0894,-1.5255;-.0428,.3489,-2.8558;.3654,2.9387,-.5667;.1651,2.3307,-1.3031;.633,3.7934,-.9179;-1.5607,.1896,1.4277; 0.8719726 0.4358151 0.3877793 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= 2.24D-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= 315 315 315 315 315 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.658554139834 -688.658554140 1 6.864459704422e+02 -2.801639228873e+03 8.339302430259e+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= 3.52D+01 1.24D+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= 1.47D+00 2.26D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.07D-02 1.40D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.84D-05 6.51D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 4.14D-08 3.44D-05. 49 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 3.35D-11 5.67D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 2.23D-14 2.43D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 472 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 81.322 0.135 74.220 -0.603 -1.069 71.492 89.063 0.326 86.674 0.009 -0.414 86.116 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3901.300S Tue Aug 1 12:15:03 2023 -19.30609 -19.27338 -19.26995 -19.26717 -19.26529 -19.26359 -19.26215 -19.25300 -19.25019 -1.21420 -1.16590 -1.16094 -1.15815 -1.15397 -1.15201 -1.14669 -1.13769 -1.12978 -0.71217 -0.70979 -0.69528 -0.68424 -0.68073 -0.67953 -0.67668 -0.67497 -0.67104 -0.66090 -0.58508 -0.56905 -0.55675 -0.54240 -0.53342 -0.52687 -0.51830 -0.51073 -0.50016 -0.47398 -0.46916 -0.46429 -0.46123 -0.45918 -0.45691 -0.45498 -0.44458 -0.12547 -0.10158 -0.09228 -0.08116 -0.07418 -0.06108 -0.03897 -0.02135 -0.01603 -0.01368 -0.01068 -0.00370 -0.00088 0.00740 0.01149 0.02251 0.02846 0.03798 0.04295 0.04645 0.04937 0.06411 0.06577 0.07043 0.07421 0.07647 0.08173 0.08784 0.09847 0.10378 0.10627 0.11390 0.11787 0.12365 0.12761 0.13001 0.14043 0.14636 0.15303 0.15773 0.16585 0.16791 0.17277 0.18871 0.18987 0.20060 0.21691 0.22990 0.25136 0.26561 0.27561 0.29946 0.31735 0.34188 0.36447 0.37316 0.37518 0.38519 0.39170 0.39912 0.40356 0.41092 0.41939 0.43199 0.43513 0.44589 0.46442 0.48346 0.48853 0.50517 0.51756 0.53014 0.55854 0.56973 0.76934 0.78512 0.78794 0.79845 0.81868 0.82452 0.83938 0.85211 0.85655 0.86089 0.86549 0.87481 0.88707 0.90082 0.91328 0.91651 0.91952 0.93475 0.94431 0.94854 0.95669 0.96489 0.97310 0.99609 1.00521 1.02446 1.05978 1.07430 1.10473 1.12311 1.12763 1.13374 1.14386 1.15263 1.16010 1.17182 1.17875 1.19973 1.21061 1.23162 1.24098 1.24918 1.27621 1.28593 1.28882 1.32819 1.33366 1.34020 1.34508 1.35912 1.37076 1.37450 1.40103 1.40319 1.42708 1.43617 1.44809 1.45474 1.47052 1.49936 1.50827 1.53119 1.55201 1.55937 1.56889 1.58677 1.60552 1.66539 1.68487 1.69260 1.74074 1.75120 1.79525 1.84829 1.85153 1.89522 1.89675 1.91370 1.92068 1.94985 1.95662 2.01296 2.09310 2.10086 2.11950 2.13795 2.16326 2.17467 2.19845 2.22472 2.22807 2.25275 2.25823 2.26363 2.29370 2.33655 2.34757 2.38428 2.40584 2.43082 2.43529 2.50736 2.51703 2.54155 2.59061 2.59883 2.63546 2.64368 2.65390 2.67477 2.71264 2.73973 2.93566 2.93788 2.94638 2.97500 2.98289 2.98950 2.99258 3.00184 3.00584 3.00982 3.02100 3.03178 3.04077 3.05068 3.05364 3.08907 3.14555 3.15357 3.15923 3.17611 3.17912 3.18952 3.19295 3.21084 3.22385 3.23568 3.45269 3.55900 3.56326 3.56563 3.58469 3.58903 3.60183 3.61322 3.62661 3.68188 3.71884 3.72774 3.73191 3.78065 3.78254 3.79011 3.79672 3.81597 3.84701 4.79785 4.80326 4.81734 4.84366 4.85159 4.90562 4.90661 4.94804 4.98889 5.19222 5.23404 5.24489 5.25418 5.26917 5.29249 5.34400 5.37532 5.48710 5.49039 5.51360 5.52248 5.52556 5.55478 5.56754 5.58951 5.61305 5.65163 49.72267 49.72839 49.73229 49.75970 49.76507 49.77808 49.78651 49.82908 49.84402 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 -0.653580 0.328909 0.350794 0.471611 0.347591 0.308106 -0.623703 0.307035 -0.529885 0.426288 0.304863 0.419865 -0.826805 0.519887 -0.650463 0.302779 -0.627672 0.309309 -0.888775 0.408619 0.548688 -0.656157 0.337568 0.324714 -0.649248 0.353562 0.340861 0.395240 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 0.026123 -0.011806 0.787879 0.040673 0.047556 -0.010257 0.068532 0.006125 0.045174 1.00000 7.99892893e-02 -7.73719021e-01 -1.10375067e+00 8.13223388e+01 1.35358494e-01 7.42197428e+01 -6.02559897e-01 -1.06945817e+00 7.14921566e+01 -2.8313 -0.7767 -0.0009 -0.0007 -0.0002 1.9419 26.5397 33.0395 37.6212 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 26.5384 33.0390 37.6201 47.8630 58.9259 66.4380 77.8597 78.7632 80.0124 93.5285 101.2168 106.4363 151.0795 175.8195 186.6497 196.8301 200.2302 202.3494 215.8468 222.4134 232.7422 249.7784 280.2945 294.0888 297.6737 306.8103 312.3132 330.8498 363.5852 374.6325 392.9533 450.8212 478.9148 503.2519 523.0786 564.6385 633.6236 696.7505 711.8632 756.2369 776.5754 799.6986 829.3102 889.6051 910.1235 961.0656 983.1749 1057.5000 1424.5334 1610.6714 1630.9454 1636.4325 1637.2210 1644.1686 1648.2094 1670.5305 1677.4175 1752.8028 1796.7643 2514.8895 2793.0656 2993.0954 3332.2804 3395.5998 3460.0381 3504.5150 3517.9089 3581.2006 3607.6019 3644.7002 3815.2623 3815.3470 3859.1244 3873.1371 3887.7855 3888.4963 3911.2803 3911.7836 4.6204 4.9582 5.4983 4.8525 4.4001 5.2255 3.5886 3.4883 1.3098 5.6604 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0.000004964 -0.000011721 -0.000023654 -0.000001014 0.000000799 0.000000157 -0.000011070 -0.000005150 -0.000005905 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:-1.5658,-.9698,1.6066;-2.3278,-1.4063,1.9986;-1.8881,-.2388,1.0433;1.4102,1.1031,1.0927;-1.2447,.7044,-.9447;2.4213,-4.3233,1.6473;-3.5978,2.8265,-1.1021;-4.5501,2.6858,-1.1282;2.0792,.4001,.7267;1.595,-.4959,.6792;-3.4527,3.7538,-1.3184;2.3044,.6613,-.2269;-1.6657,1.1253,-.172;-2.3699,1.72,-.5077;.3324,2.0653,1.4063;.0823,2.2709,2.3128;1.8241,-4.1445,.9129;1.7037,-4.979,.4477;.676,-1.7331,.4007;-.154,-1.6422,.933;1.0682,-2.6167,.5789;-.0903,-.4889,-1.9376;.1493,-1.1511,-1.2529;-.4872,-.9715,-2.6713;2.2492,.9741,-1.7547;1.4909,.515,-2.1625;2.9575,1.0623,-2.3997;-.4825,1.8516,.8935; Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5658,-.9698,1.6066;-2.3278,-1.4063,1.9986;-1.8881,-.2388,1.0433;1.4102,1.1031,1.0927;-1.2447,.7044,-.9447;2.4213,-4.3233,1.6473;-3.5978,2.8265,-1.1021;-4.5501,2.6858,-1.1282;2.0792,.4001,.7267;1.595,-.496,.6792;-3.4527,3.7538,-1.3184;2.3044,.6613,-.2269;-1.6657,1.1253,-.172;-2.3699,1.72,-.5077;.3324,2.0653,1.4063;.0823,2.2709,2.3128;1.8241,-4.1445,.9129;1.7037,-4.979,.4477;.676,-1.7331,.4007;-.154,-1.6422,.933;1.0682,-2.6167,.5789;-.0903,-.4889,-1.9376;.1493,-1.1511,-1.2529;-.4872,-.9715,-2.6713;2.2492,.9741,-1.7547;1.4909,.515,-2.1625;2.9575,1.0623,-2.3997;-.4825,1.8516,.8935; 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/ CONF134 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 45 592.6281584309 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) -0.0236971663 0.000000 0.961659 0.000000 0.977515 1.571297 0.000000 3.662961 4.592345 3.561126 0.000000 3.068427 3.780391 2.292561 3.370204 0.000000 5.210070 5.584465 5.968180 5.547602 6.740621 0.000000 5.086994 5.398467 4.113580 5.732980 3.172576 9.742094 0.000000 5.454191 5.608966 4.511618 6.554581 3.858176 10.267978 0.963024 0.000000 3.992098 4.929711 4.030870 1.037204 3.732894 4.824423 6.438980 7.253500 0.000000 3.327980 4.237672 3.511541 1.661938 3.484541 4.033449 6.416951 7.152146 1.019575 0.000000 5.867530 6.236518 4.895513 6.040442 3.783305 10.418168 0.963181 1.543137 6.784650 6.894199 0.000000 4.582644 5.539383 4.472202 1.654128 3.621191 5.326634 6.347435 7.203842 1.014057 1.632030 6.625585 0.000000 2.750065 3.399834 1.840433 3.325838 0.975438 7.049905 2.737145 3.416009 3.918956 3.739739 3.378788 3.997515 0.000000 3.514510 4.007126 2.544522 4.151002 1.577496 8.007574 1.756519 2.463974 4.802133 4.694666 2.442510 4.800894 0.980918 0.000000 3.585421 4.413538 3.220454 1.478423 3.141086 6.725788 4.724176 5.536045 2.507203 2.946662 4.960020 2.920108 2.714266 3.329425 0.000000 3.703732 4.407874 3.434114 2.148394 3.850517 7.028383 5.051088 5.785534 3.162793 3.551406 5.280245 3.738759 3.246951 3.777880 0.962607 0.000000 4.695885 5.090646 5.389986 5.266911 6.031585 0.963248 9.058245 9.562917 4.555494 3.663159 9.757328 4.962402 6.413002 7.348463 6.405450 6.793446 0.000000 5.301595 5.605618 5.977128 6.123269 6.552399 1.543901 9.562159 10.017183 5.399421 4.490387 10.294170 5.712251 7.000036 7.898395 7.240317 7.659616 0.963020 0.000000 2.657480 3.417964 3.036476 3.010235 3.382365 3.362965 6.427525 7.012544 2.574014 1.566096 7.078583 2.962892 3.739223 4.693200 3.944193 4.476650 2.719465 3.405145 0.000000 1.702672 2.432397 2.233589 3.163635 3.197203 3.785583 5.997558 6.504307 3.033239 2.106498 6.713177 3.563030 3.341490 4.276722 3.769104 4.156007 3.189768 3.849823 0.990145 0.000000 3.272055 3.874682 3.822286 3.770673 4.324456 2.425838 7.363831 7.911783 3.185150 2.187554 8.038741 3.594905 4.694790 5.639898 4.811172 5.278978 1.736933 2.449826 0.983101 1.602733 0.000000 3.869045 4.619692 3.490023 3.737471 1.934501 5.819148 4.898199 5.533853 3.549043 3.112601 5.448739 3.159787 2.864386 3.481400 4.228961 5.070742 5.015363 5.391678 2.757351 3.094284 3.493264 0.000000 3.339327 4.095533 3.202457 3.488994 2.341120 4.861745 5.466652 6.068048 3.170122 2.500529 6.085676 2.997017 3.105533 3.891587 4.177308 4.942574 4.056667 4.467914 1.830504 2.260864 2.519600 0.982167 0.000000 4.411740 5.038311 4.037004 4.698076 2.522595 6.192271 5.153932 5.680143 4.473746 3.973418 5.740398 4.053962 3.468680 3.933147 5.149824 5.973208 5.315699 5.530755 3.371999 3.681289 3.961079 0.963733 1.564973 0.000000 5.443512 6.379883 5.139812 2.971320 3.596696 6.298123 6.168082 7.039445 2.552663 2.917756 6.358333 1.560530 4.225483 4.842280 3.854466 4.787699 5.787662 6.370934 3.801317 4.454722 4.442439 2.765383 3.029528 3.480496 0.000000 5.074854 5.965615 4.718379 3.308891 3.000395 6.228105 5.688840 6.502049 2.950723 3.017979 5.970025 2.104687 3.781386 4.369925 4.059763 5.009558 5.592829 6.086316 3.505425 4.115986 4.183535 1.886464 2.324460 2.526225 0.975733 0.000000 6.374899 7.305639 6.084923 3.820029 4.461268 6.757954 6.911444 7.785671 3.314232 3.709970 7.035840 2.303969 5.132277 5.691470 4.730982 5.651069 6.274373 6.795381 4.567418 5.301131 5.096731 3.450890 3.754974 4.009504 0.961925 1.583187 0.000000 3.105242 3.903879 2.523504 2.045029 2.297000 6.865154 3.825958 4.618320 2.949089 3.142160 4.163272 3.230920 1.750156 2.354382 0.986220 1.584046 6.424488 7.185859 3.799325 3.509469 4.740245 3.694202 3.744672 4.547324 3.904569 3.875592 4.827167 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:.0173,-2.3614,.6247;-.064,-3.3192,.598;-.8367,-1.9739,.3491;.2324,1.1106,1.7719;-1.4901,-.1297,-.8459;5.0747,-1.1547,.2897;-4.6061,-.7094,-.7066;-5.1037,-1.4693,-1.0267;1.1227,1.409,1.3313;1.4882,.6187,.8008;-5.2544,-.0341,-.4799;.9016,2.135,.6588;-1.9402,-.5716,-.1018;-2.8921,-.6362,-.3297;-1.1206,.6673,2.1699;-1.2769,.1815,2.9861;4.436,-1.1733,-.4311;4.9118,-1.4776,-1.2112;1.7982,-.5611,-.1813;1.2989,-1.3636,.1138;2.7452,-.8022,-.2884;-.0314,.5571,-1.9149;.7395,.0894,-1.5255;-.0428,.3489,-2.8558;.3654,2.9387,-.5667;.1651,2.3307,-1.3031;.633,3.7934,-.9179;-1.5607,.1896,1.4277; 0.8719726 0.4358151 0.3877793 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= 2.24D-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= 315 315 315 315 315 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.658554139834 -688.658554140 1 6.864459754765e+02 -2.801639230119e+03 8.339302392382e+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. PT50.700S Tue Aug 1 12:15:10 2023 -19.30609 -19.27338 -19.26995 -19.26717 -19.26529 -19.26359 -19.26215 -19.25300 -19.25019 -1.21420 -1.16590 -1.16094 -1.15815 -1.15397 -1.15201 -1.14669 -1.13769 -1.12978 -0.71217 -0.70979 -0.69528 -0.68424 -0.68073 -0.67953 -0.67668 -0.67497 -0.67104 -0.66090 -0.58508 -0.56905 -0.55675 -0.54240 -0.53342 -0.52687 -0.51830 -0.51073 -0.50016 -0.47398 -0.46916 -0.46429 -0.46123 -0.45918 -0.45691 -0.45498 -0.44458 -0.12547 -0.10158 -0.09228 -0.08116 -0.07418 -0.06108 -0.03897 -0.02135 -0.01603 -0.01368 -0.01068 -0.00370 -0.00088 0.00740 0.01149 0.02251 0.02846 0.03798 0.04295 0.04645 0.04937 0.06411 0.06577 0.07043 0.07421 0.07647 0.08173 0.08784 0.09847 0.10378 0.10627 0.11390 0.11787 0.12365 0.12761 0.13001 0.14043 0.14636 0.15303 0.15773 0.16585 0.16791 0.17277 0.18871 0.18987 0.20060 0.21691 0.22990 0.25136 0.26561 0.27561 0.29946 0.31735 0.34188 0.36447 0.37316 0.37518 0.38519 0.39170 0.39912 0.40356 0.41092 0.41939 0.43199 0.43513 0.44589 0.46442 0.48346 0.48853 0.50517 0.51756 0.53014 0.55854 0.56973 0.76934 0.78512 0.78794 0.79845 0.81868 0.82452 0.83938 0.85211 0.85655 0.86089 0.86549 0.87481 0.88707 0.90082 0.91328 0.91651 0.91952 0.93475 0.94431 0.94854 0.95669 0.96489 0.97310 0.99609 1.00521 1.02446 1.05978 1.07430 1.10473 1.12311 1.12763 1.13374 1.14386 1.15263 1.16010 1.17182 1.17875 1.19973 1.21061 1.23162 1.24098 1.24918 1.27621 1.28593 1.28882 1.32819 1.33366 1.34020 1.34508 1.35912 1.37076 1.37450 1.40103 1.40319 1.42708 1.43617 1.44809 1.45474 1.47052 1.49936 1.50827 1.53119 1.55201 1.55937 1.56889 1.58677 1.60552 1.66539 1.68487 1.69260 1.74074 1.75120 1.79525 1.84829 1.85153 1.89522 1.89675 1.91370 1.92068 1.94985 1.95662 2.01296 2.09310 2.10086 2.11950 2.13795 2.16326 2.17467 2.19845 2.22472 2.22807 2.25275 2.25823 2.26363 2.29370 2.33655 2.34757 2.38428 2.40584 2.43082 2.43529 2.50736 2.51703 2.54155 2.59061 2.59883 2.63546 2.64368 2.65390 2.67477 2.71264 2.73973 2.93566 2.93788 2.94638 2.97500 2.98289 2.98950 2.99258 3.00184 3.00584 3.00982 3.02100 3.03178 3.04077 3.05068 3.05364 3.08907 3.14555 3.15357 3.15923 3.17611 3.17912 3.18952 3.19295 3.21084 3.22385 3.23568 3.45269 3.55900 3.56326 3.56563 3.58469 3.58903 3.60183 3.61322 3.62661 3.68188 3.71884 3.72774 3.73191 3.78065 3.78254 3.79011 3.79672 3.81597 3.84701 4.79784 4.80326 4.81734 4.84366 4.85159 4.90562 4.90661 4.94804 4.98889 5.19222 5.23404 5.24489 5.25418 5.26917 5.29249 5.34400 5.37532 5.48710 5.49039 5.51360 5.52248 5.52556 5.55478 5.56754 5.58951 5.61305 5.65163 49.72267 49.72839 49.73229 49.75970 49.76507 49.77808 49.78651 49.82908 49.84402 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 -0.653580 0.328909 0.350794 0.471611 0.347591 0.308106 -0.623703 0.307035 -0.529885 0.426288 0.304863 0.419865 -0.826805 0.519887 -0.650463 0.302779 -0.627672 0.309309 -0.888775 0.408619 0.548688 -0.656157 0.337568 0.324714 -0.649248 0.353562 0.340861 0.395240 1.00000 0.2033 -1.9666 -2.8055 3.4321 12.3199 -35.3196 -40.6501 0.5991 -1.5823 -3.4770 33.5365 -14.1030 -19.4335 0.5991 -1.5823 -3.4770 -21.0320 8.0250 -9.0299 9.9986 -83.6501 -40.1269 0.1120 -0.7708 -23.5359 -1.5512 182.9159 -452.3776 -335.2408 -143.2367 86.3585 84.1763 -84.6128 -59.3756 -14.6995 -355.5140 -358.6141 -210.5690 77.6215 -4.6389 -3.9327 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-162 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF134 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6585541 RMSD=1.203e-09 Dipole=-0.795993,-0.9062098,-0.6070287 Quadrupole=2.3905789,8.4735836,-10.8641625,-18.5920612,0.8425409,-5.8571263 PG=C01 [X(H19O9)] 0 -1.5658180932 -0.9698016086 1.606562779 0 -2.3277775253 -1.4062774192 1.9986016372 0 -1.8881094259 -0.238791279 1.0432789234 0 1.4101585745 1.103074967 1.0927239686 0 -1.2446729072 0.7044204318 -0.9447293756 0 2.4212776596 -4.323343814 1.6472525033 0 -3.5978168626 2.8264952221 -1.1020559173 0 -4.5501443898 2.6857655753 -1.128180565 0 2.0792009372 0.400072135 0.7267162549 0 1.595029407 -0.4959498728 0.6792249413 0 -3.4526682192 3.7537641384 -1.3184377705 0 2.3043916673 0.6613322855 -0.2268786499 0 -1.6657286792 1.1253000533 -0.1720385016 0 -2.3698917923 1.720000759 -0.5077245575 0 0.3324110453 2.0653019959 1.4062759496 0 0.0823444866 2.2709420471 2.3128028065 0 1.8241254793 -4.1444621705 0.9129113222 0 1.7037367522 -4.9790490891 0.4477461669 0 0.6759693253 -1.7330524389 0.4007269957 0 -0.1539811787 -1.6422012671 0.9329999974 0 1.0681727146 -2.6167417032 0.5789334164 0 -0.0903256068 -0.4888803014 -1.9376079873 0 0.1492654734 -1.1510540364 -1.2529375532 0 -0.4872449808 -0.9715074856 -2.6713016912 0 2.249229674 0.974124367 -1.7547439294 0 1.4909354746 0.5150056249 -2.1624881446 0 2.9574703934 1.0622754073 -2.3996657427 0 -0.4824906546 1.8516356416 0.8935264797 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:-1.5658,-.9698,1.6066;-2.3278,-1.4063,1.9986;-1.8881,-.2388,1.0433;1.4102,1.1031,1.0927;-1.2447,.7044,-.9447;2.4213,-4.3233,1.6473;-3.5978,2.8265,-1.1021;-4.5501,2.6858,-1.1282;2.0792,.4001,.7267;1.595,-.496,.6792;-3.4527,3.7538,-1.3184;2.3044,.6613,-.2269;-1.6657,1.1253,-.172;-2.3699,1.72,-.5077;.3324,2.0653,1.4063;.0823,2.2709,2.3128;1.8241,-4.1445,.9129;1.7037,-4.979,.4477;.676,-1.7331,.4007;-.154,-1.6422,.933;1.0682,-2.6167,.5789;-.0903,-.4889,-1.9376;.1493,-1.1511,-1.2529;-.4872,-.9715,-2.6713;2.2492,.9741,-1.7547;1.4909,.515,-2.1625;2.9575,1.0623,-2.3997;-.4825,1.8516,.8935; 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/ CONF134 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 45 592.6281584309 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) -0.0236971663 0.000000 0.961659 0.000000 0.977515 1.571297 0.000000 3.662961 4.592345 3.561126 0.000000 3.068427 3.780391 2.292561 3.370204 0.000000 5.210070 5.584465 5.968180 5.547602 6.740621 0.000000 5.086994 5.398467 4.113580 5.732980 3.172576 9.742094 0.000000 5.454191 5.608966 4.511618 6.554581 3.858176 10.267978 0.963024 0.000000 3.992098 4.929711 4.030870 1.037204 3.732894 4.824423 6.438980 7.253500 0.000000 3.327980 4.237672 3.511541 1.661938 3.484541 4.033449 6.416951 7.152146 1.019575 0.000000 5.867530 6.236518 4.895513 6.040442 3.783305 10.418168 0.963181 1.543137 6.784650 6.894199 0.000000 4.582644 5.539383 4.472202 1.654128 3.621191 5.326634 6.347435 7.203842 1.014057 1.632030 6.625585 0.000000 2.750065 3.399834 1.840433 3.325838 0.975438 7.049905 2.737145 3.416009 3.918956 3.739739 3.378788 3.997515 0.000000 3.514510 4.007126 2.544522 4.151002 1.577496 8.007574 1.756519 2.463974 4.802133 4.694666 2.442510 4.800894 0.980918 0.000000 3.585421 4.413538 3.220454 1.478423 3.141086 6.725788 4.724176 5.536045 2.507203 2.946662 4.960020 2.920108 2.714266 3.329425 0.000000 3.703732 4.407874 3.434114 2.148394 3.850517 7.028383 5.051088 5.785534 3.162793 3.551406 5.280245 3.738759 3.246951 3.777880 0.962607 0.000000 4.695885 5.090646 5.389986 5.266911 6.031585 0.963248 9.058245 9.562917 4.555494 3.663159 9.757328 4.962402 6.413002 7.348463 6.405450 6.793446 0.000000 5.301595 5.605618 5.977128 6.123269 6.552399 1.543901 9.562159 10.017183 5.399421 4.490387 10.294170 5.712251 7.000036 7.898395 7.240317 7.659616 0.963020 0.000000 2.657480 3.417964 3.036476 3.010235 3.382365 3.362965 6.427525 7.012544 2.574014 1.566096 7.078583 2.962892 3.739223 4.693200 3.944193 4.476650 2.719465 3.405145 0.000000 1.702672 2.432397 2.233589 3.163635 3.197203 3.785583 5.997558 6.504307 3.033239 2.106498 6.713177 3.563030 3.341490 4.276722 3.769104 4.156007 3.189768 3.849823 0.990145 0.000000 3.272055 3.874682 3.822286 3.770673 4.324456 2.425838 7.363831 7.911783 3.185150 2.187554 8.038741 3.594905 4.694790 5.639898 4.811172 5.278978 1.736933 2.449826 0.983101 1.602733 0.000000 3.869045 4.619692 3.490023 3.737471 1.934501 5.819148 4.898199 5.533853 3.549043 3.112601 5.448739 3.159787 2.864386 3.481400 4.228961 5.070742 5.015363 5.391678 2.757351 3.094284 3.493264 0.000000 3.339327 4.095533 3.202457 3.488994 2.341120 4.861745 5.466652 6.068048 3.170122 2.500529 6.085676 2.997017 3.105533 3.891587 4.177308 4.942574 4.056667 4.467914 1.830504 2.260864 2.519600 0.982167 0.000000 4.411740 5.038311 4.037004 4.698076 2.522595 6.192271 5.153932 5.680143 4.473746 3.973418 5.740398 4.053962 3.468680 3.933147 5.149824 5.973208 5.315699 5.530755 3.371999 3.681289 3.961079 0.963733 1.564973 0.000000 5.443512 6.379883 5.139812 2.971320 3.596696 6.298123 6.168082 7.039445 2.552663 2.917756 6.358333 1.560530 4.225483 4.842280 3.854466 4.787699 5.787662 6.370934 3.801317 4.454722 4.442439 2.765383 3.029528 3.480496 0.000000 5.074854 5.965615 4.718379 3.308891 3.000395 6.228105 5.688840 6.502049 2.950723 3.017979 5.970025 2.104687 3.781386 4.369925 4.059763 5.009558 5.592829 6.086316 3.505425 4.115986 4.183535 1.886464 2.324460 2.526225 0.975733 0.000000 6.374899 7.305639 6.084923 3.820029 4.461268 6.757954 6.911444 7.785671 3.314232 3.709970 7.035840 2.303969 5.132277 5.691470 4.730982 5.651069 6.274373 6.795381 4.567418 5.301131 5.096731 3.450890 3.754974 4.009504 0.961925 1.583187 0.000000 3.105242 3.903879 2.523504 2.045029 2.297000 6.865154 3.825958 4.618320 2.949089 3.142160 4.163272 3.230920 1.750156 2.354382 0.986220 1.584046 6.424488 7.185859 3.799325 3.509469 4.740245 3.694202 3.744672 4.547324 3.904569 3.875592 4.827167 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:.0173,-2.3614,.6247;-.064,-3.3192,.598;-.8367,-1.9739,.3491;.2324,1.1106,1.7719;-1.4901,-.1297,-.8459;5.0747,-1.1547,.2897;-4.6061,-.7094,-.7066;-5.1037,-1.4693,-1.0267;1.1227,1.409,1.3313;1.4882,.6187,.8008;-5.2544,-.0341,-.4799;.9016,2.135,.6588;-1.9402,-.5716,-.1018;-2.8921,-.6362,-.3297;-1.1206,.6673,2.1699;-1.2769,.1815,2.9861;4.436,-1.1733,-.4311;4.9118,-1.4776,-1.2112;1.7982,-.5611,-.1813;1.2989,-1.3636,.1138;2.7452,-.8022,-.2884;-.0314,.5571,-1.9149;.7395,.0894,-1.5255;-.0428,.3489,-2.8558;.3654,2.9387,-.5667;.1651,2.3307,-1.3031;.633,3.7934,-.9179;-1.5607,.1896,1.4277; 0.8719726 0.4358151 0.3877793 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= 2.24D-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= 315 315 315 315 315 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.658554139834 -688.658554140 1 6.864459754765e+02 -2.801639230119e+03 8.339302392382e+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. PT1339S Tue Aug 1 12:18:21 2023 -19.30609 -19.27338 -19.26995 -19.26717 -19.26529 -19.26359 -19.26215 -19.25300 -19.25019 -1.21420 -1.16590 -1.16094 -1.15815 -1.15397 -1.15201 -1.14669 -1.13769 -1.12978 -0.71217 -0.70979 -0.69528 -0.68424 -0.68073 -0.67953 -0.67668 -0.67497 -0.67104 -0.66090 -0.58508 -0.56905 -0.55675 -0.54240 -0.53342 -0.52687 -0.51830 -0.51073 -0.50016 -0.47398 -0.46916 -0.46429 -0.46123 -0.45918 -0.45691 -0.45498 -0.44458 -0.12547 -0.10158 -0.09228 -0.08116 -0.07418 -0.06108 -0.03897 -0.02135 -0.01603 -0.01368 -0.01068 -0.00370 -0.00088 0.00740 0.01149 0.02251 0.02846 0.03798 0.04295 0.04645 0.04937 0.06411 0.06577 0.07043 0.07421 0.07647 0.08173 0.08784 0.09847 0.10378 0.10627 0.11390 0.11787 0.12365 0.12761 0.13001 0.14043 0.14636 0.15303 0.15773 0.16585 0.16791 0.17277 0.18871 0.18987 0.20060 0.21691 0.22990 0.25136 0.26561 0.27561 0.29946 0.31735 0.34188 0.36447 0.37316 0.37518 0.38519 0.39170 0.39912 0.40356 0.41092 0.41939 0.43199 0.43513 0.44589 0.46442 0.48346 0.48853 0.50517 0.51756 0.53014 0.55854 0.56973 0.76934 0.78512 0.78794 0.79845 0.81868 0.82452 0.83938 0.85211 0.85655 0.86089 0.86549 0.87481 0.88707 0.90082 0.91328 0.91651 0.91952 0.93475 0.94431 0.94854 0.95669 0.96489 0.97310 0.99609 1.00521 1.02446 1.05978 1.07430 1.10473 1.12311 1.12763 1.13374 1.14386 1.15263 1.16010 1.17182 1.17875 1.19973 1.21061 1.23162 1.24098 1.24918 1.27621 1.28593 1.28882 1.32819 1.33366 1.34020 1.34508 1.35912 1.37076 1.37450 1.40103 1.40319 1.42708 1.43617 1.44809 1.45474 1.47052 1.49936 1.50827 1.53119 1.55201 1.55937 1.56889 1.58677 1.60552 1.66539 1.68487 1.69260 1.74074 1.75120 1.79525 1.84829 1.85153 1.89522 1.89675 1.91370 1.92068 1.94985 1.95662 2.01296 2.09310 2.10086 2.11950 2.13795 2.16326 2.17467 2.19845 2.22472 2.22807 2.25275 2.25823 2.26363 2.29370 2.33655 2.34757 2.38428 2.40584 2.43082 2.43529 2.50736 2.51703 2.54155 2.59061 2.59883 2.63546 2.64368 2.65390 2.67477 2.71264 2.73973 2.93566 2.93788 2.94638 2.97500 2.98289 2.98950 2.99258 3.00184 3.00584 3.00982 3.02100 3.03178 3.04077 3.05068 3.05364 3.08907 3.14555 3.15357 3.15923 3.17611 3.17912 3.18952 3.19295 3.21084 3.22385 3.23568 3.45269 3.55900 3.56326 3.56563 3.58469 3.58903 3.60183 3.61322 3.62661 3.68188 3.71884 3.72774 3.73191 3.78065 3.78254 3.79011 3.79672 3.81597 3.84701 4.79784 4.80326 4.81734 4.84366 4.85159 4.90562 4.90661 4.94804 4.98889 5.19222 5.23404 5.24489 5.25418 5.26917 5.29249 5.34400 5.37532 5.48710 5.49039 5.51360 5.52248 5.52556 5.55478 5.56754 5.58951 5.61305 5.65163 49.72267 49.72839 49.73229 49.75970 49.76507 49.77808 49.78651 49.82908 49.84402 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 -0.653580 0.328909 0.350794 0.471611 0.347591 0.308106 -0.623703 0.307035 -0.529885 0.426288 0.304863 0.419865 -0.826805 0.519887 -0.650463 0.302779 -0.627672 0.309309 -0.888775 0.408619 0.548688 -0.656157 0.337568 0.324714 -0.649248 0.353562 0.340861 0.395240 1.00000 0.2033 -1.9666 -2.8055 3.4321 12.3199 -35.3196 -40.6501 0.5991 -1.5823 -3.4770 33.5365 -14.1030 -19.4335 0.5991 -1.5823 -3.4770 -21.0320 8.0250 -9.0299 9.9986 -83.6501 -40.1269 0.1120 -0.7708 -23.5359 -1.5512 182.9159 -452.3776 -335.2408 -143.2367 86.3585 84.1763 -84.6128 -59.3756 -14.6995 -355.5140 -358.6141 -210.5690 77.6215 -4.6389 -3.9327 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-162 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF134 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6585541 RMSD=1.203e-09 Dipole=-0.795993,-0.9062098,-0.6070287 Quadrupole=2.3905789,8.4735836,-10.8641625,-18.5920612,0.8425409,-5.8571263 PG=C01 [X(H19O9)] 0 -1.5658180932 -0.9698016086 1.606562779 0 -2.3277775253 -1.4062774192 1.9986016372 0 -1.8881094259 -0.238791279 1.0432789234 0 1.4101585745 1.103074967 1.0927239686 0 -1.2446729072 0.7044204318 -0.9447293756 0 2.4212776596 -4.323343814 1.6472525033 0 -3.5978168626 2.8264952221 -1.1020559173 0 -4.5501443898 2.6857655753 -1.128180565 0 2.0792009372 0.400072135 0.7267162549 0 1.595029407 -0.4959498728 0.6792249413 0 -3.4526682192 3.7537641384 -1.3184377705 0 2.3043916673 0.6613322855 -0.2268786499 0 -1.6657286792 1.1253000533 -0.1720385016 0 -2.3698917923 1.720000759 -0.5077245575 0 0.3324110453 2.0653019959 1.4062759496 0 0.0823444866 2.2709420471 2.3128028065 0 1.8241254793 -4.1444621705 0.9129113222 0 1.7037367522 -4.9790490891 0.4477461669 0 0.6759693253 -1.7330524389 0.4007269957 0 -0.1539811787 -1.6422012671 0.9329999974 0 1.0681727146 -2.6167417032 0.5789334164 0 -0.0903256068 -0.4888803014 -1.9376079873 0 0.1492654734 -1.1510540364 -1.2529375532 0 -0.4872449808 -0.9715074856 -2.6713016912 0 2.249229674 0.974124367 -1.7547439294 0 1.4909354746 0.5150056249 -2.1624881446 0 2.9574703934 1.0622754073 -2.3996657427 0 -0.4824906546 1.8516356416 0.8935264797 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5658,-.9698,1.6066;-2.3278,-1.4063,1.9986;-1.8881,-.2388,1.0433;1.4102,1.1031,1.0927;-1.2447,.7044,-.9447;2.4213,-4.3233,1.6473;-3.5978,2.8265,-1.1021;-4.5501,2.6858,-1.1282;2.0792,.4001,.7267;1.595,-.496,.6792;-3.4527,3.7538,-1.3184;2.3044,.6613,-.2269;-1.6657,1.1253,-.172;-2.3699,1.72,-.5077;.3324,2.0653,1.4063;.0823,2.2709,2.3128;1.8241,-4.1445,.9129;1.7037,-4.979,.4477;.676,-1.7331,.4007;-.154,-1.6422,.933;1.0682,-2.6167,.5789;-.0903,-.4889,-1.9376;.1493,-1.1511,-1.2529;-.4872,-.9715,-2.6713;2.2492,.9741,-1.7547;1.4909,.515,-2.1625;2.9575,1.0623,-2.3997;-.4825,1.8516,.8935; 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/ CONF134 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 45 592.6281584309 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) -0.0236971663 0.000000 0.961659 0.000000 0.977515 1.571297 0.000000 3.662961 4.592345 3.561126 0.000000 3.068427 3.780391 2.292561 3.370204 0.000000 5.210070 5.584465 5.968180 5.547602 6.740621 0.000000 5.086994 5.398467 4.113580 5.732980 3.172576 9.742094 0.000000 5.454191 5.608966 4.511618 6.554581 3.858176 10.267978 0.963024 0.000000 3.992098 4.929711 4.030870 1.037204 3.732894 4.824423 6.438980 7.253500 0.000000 3.327980 4.237672 3.511541 1.661938 3.484541 4.033449 6.416951 7.152146 1.019575 0.000000 5.867530 6.236518 4.895513 6.040442 3.783305 10.418168 0.963181 1.543137 6.784650 6.894199 0.000000 4.582644 5.539383 4.472202 1.654128 3.621191 5.326634 6.347435 7.203842 1.014057 1.632030 6.625585 0.000000 2.750065 3.399834 1.840433 3.325838 0.975438 7.049905 2.737145 3.416009 3.918956 3.739739 3.378788 3.997515 0.000000 3.514510 4.007126 2.544522 4.151002 1.577496 8.007574 1.756519 2.463974 4.802133 4.694666 2.442510 4.800894 0.980918 0.000000 3.585421 4.413538 3.220454 1.478423 3.141086 6.725788 4.724176 5.536045 2.507203 2.946662 4.960020 2.920108 2.714266 3.329425 0.000000 3.703732 4.407874 3.434114 2.148394 3.850517 7.028383 5.051088 5.785534 3.162793 3.551406 5.280245 3.738759 3.246951 3.777880 0.962607 0.000000 4.695885 5.090646 5.389986 5.266911 6.031585 0.963248 9.058245 9.562917 4.555494 3.663159 9.757328 4.962402 6.413002 7.348463 6.405450 6.793446 0.000000 5.301595 5.605618 5.977128 6.123269 6.552399 1.543901 9.562159 10.017183 5.399421 4.490387 10.294170 5.712251 7.000036 7.898395 7.240317 7.659616 0.963020 0.000000 2.657480 3.417964 3.036476 3.010235 3.382365 3.362965 6.427525 7.012544 2.574014 1.566096 7.078583 2.962892 3.739223 4.693200 3.944193 4.476650 2.719465 3.405145 0.000000 1.702672 2.432397 2.233589 3.163635 3.197203 3.785583 5.997558 6.504307 3.033239 2.106498 6.713177 3.563030 3.341490 4.276722 3.769104 4.156007 3.189768 3.849823 0.990145 0.000000 3.272055 3.874682 3.822286 3.770673 4.324456 2.425838 7.363831 7.911783 3.185150 2.187554 8.038741 3.594905 4.694790 5.639898 4.811172 5.278978 1.736933 2.449826 0.983101 1.602733 0.000000 3.869045 4.619692 3.490023 3.737471 1.934501 5.819148 4.898199 5.533853 3.549043 3.112601 5.448739 3.159787 2.864386 3.481400 4.228961 5.070742 5.015363 5.391678 2.757351 3.094284 3.493264 0.000000 3.339327 4.095533 3.202457 3.488994 2.341120 4.861745 5.466652 6.068048 3.170122 2.500529 6.085676 2.997017 3.105533 3.891587 4.177308 4.942574 4.056667 4.467914 1.830504 2.260864 2.519600 0.982167 0.000000 4.411740 5.038311 4.037004 4.698076 2.522595 6.192271 5.153932 5.680143 4.473746 3.973418 5.740398 4.053962 3.468680 3.933147 5.149824 5.973208 5.315699 5.530755 3.371999 3.681289 3.961079 0.963733 1.564973 0.000000 5.443512 6.379883 5.139812 2.971320 3.596696 6.298123 6.168082 7.039445 2.552663 2.917756 6.358333 1.560530 4.225483 4.842280 3.854466 4.787699 5.787662 6.370934 3.801317 4.454722 4.442439 2.765383 3.029528 3.480496 0.000000 5.074854 5.965615 4.718379 3.308891 3.000395 6.228105 5.688840 6.502049 2.950723 3.017979 5.970025 2.104687 3.781386 4.369925 4.059763 5.009558 5.592829 6.086316 3.505425 4.115986 4.183535 1.886464 2.324460 2.526225 0.975733 0.000000 6.374899 7.305639 6.084923 3.820029 4.461268 6.757954 6.911444 7.785671 3.314232 3.709970 7.035840 2.303969 5.132277 5.691470 4.730982 5.651069 6.274373 6.795381 4.567418 5.301131 5.096731 3.450890 3.754974 4.009504 0.961925 1.583187 0.000000 3.105242 3.903879 2.523504 2.045029 2.297000 6.865154 3.825958 4.618320 2.949089 3.142160 4.163272 3.230920 1.750156 2.354382 0.986220 1.584046 6.424488 7.185859 3.799325 3.509469 4.740245 3.694202 3.744672 4.547324 3.904569 3.875592 4.827167 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:.0173,-2.3614,.6247;-.064,-3.3192,.598;-.8367,-1.9739,.3491;.2324,1.1106,1.7719;-1.4901,-.1297,-.8459;5.0747,-1.1547,.2897;-4.6061,-.7094,-.7066;-5.1037,-1.4693,-1.0267;1.1227,1.409,1.3313;1.4882,.6187,.8008;-5.2544,-.0341,-.4799;.9016,2.135,.6588;-1.9402,-.5716,-.1018;-2.8921,-.6362,-.3297;-1.1206,.6673,2.1699;-1.2769,.1815,2.9861;4.436,-1.1733,-.4311;4.9118,-1.4776,-1.2112;1.7982,-.5611,-.1813;1.2989,-1.3636,.1138;2.7452,-.8022,-.2884;-.0314,.5571,-1.9149;.7395,.0894,-1.5255;-.0428,.3489,-2.8558;.3654,2.9387,-.5667;.1651,2.3307,-1.3031;.633,3.7934,-.9179;-1.5607,.1896,1.4277; 0.8719726 0.4358151 0.3877793 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= 1.34D-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= 561 561 561 561 561 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.666460808721 -688.685069894875 -0.018609086154 -688.685154934563 -0.000085039688 -688.685205518847 -0.000050584284 -688.685218479053 -0.000012960206 -688.685218679523 -0.000000200470 -688.685218750088 -0.000000070565 -688.685218751918 -0.000000001829 -688.685218752040 -0.000000000123 -688.685218752 9 6.863792429660e+02 -2.801643453155e+03 8.339745301725e+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. PT1197.900S Tue Aug 1 12:20:51 2023 -19.30687 -19.27263 -19.26942 -19.26768 -19.26462 -19.26451 -19.26195 -19.25295 -19.24988 -1.21392 -1.16457 -1.15973 -1.15742 -1.15276 -1.15130 -1.14558 -1.13689 -1.12873 -0.71185 -0.70951 -0.69416 -0.68354 -0.68020 -0.67796 -0.67557 -0.67322 -0.67025 -0.65977 -0.58551 -0.56919 -0.55687 -0.54247 -0.53417 -0.52689 -0.51912 -0.51089 -0.50080 -0.47408 -0.46939 -0.46570 -0.46189 -0.46051 -0.45739 -0.45537 -0.44512 -0.12640 -0.10205 -0.09293 -0.08216 -0.07549 -0.06244 -0.03988 -0.02283 -0.01703 -0.01510 -0.01135 -0.00432 -0.00122 0.00621 0.01100 0.02064 0.02656 0.03667 0.04084 0.04474 0.04726 0.06239 0.06438 0.06800 0.07189 0.07386 0.07972 0.08535 0.09535 0.09924 0.10299 0.11171 0.11480 0.12004 0.12230 0.12649 0.13770 0.14385 0.14723 0.15367 0.16177 0.16522 0.16839 0.18088 0.18458 0.18996 0.20749 0.21744 0.23798 0.25389 0.25984 0.28458 0.30365 0.31559 0.34353 0.35179 0.36071 0.36233 0.36563 0.37212 0.37680 0.38614 0.39139 0.39692 0.40360 0.40768 0.41509 0.43400 0.43881 0.44732 0.46446 0.47290 0.48686 0.49347 0.49640 0.50338 0.52094 0.52529 0.52800 0.53277 0.54349 0.56376 0.56957 0.57754 0.59526 0.60464 0.61686 0.62068 0.62744 0.63477 0.63704 0.64469 0.64892 0.66108 0.68239 0.68995 0.69702 0.70135 0.71757 0.72811 0.74332 0.74722 0.75457 0.76427 0.76674 0.77467 0.78274 0.79309 0.79746 0.80678 0.82327 0.82696 0.83250 0.84333 0.85532 0.85802 0.86245 0.86658 0.87158 0.88772 0.89571 0.90199 0.90944 0.91393 0.92569 0.93352 0.93887 0.95424 0.96933 0.97237 0.98486 0.99675 1.00329 1.01041 1.01202 1.01449 1.02139 1.03164 1.03348 1.04066 1.04312 1.05024 1.05837 1.06265 1.07243 1.07943 1.08926 1.09230 1.10355 1.12607 1.13979 1.14293 1.16452 1.17034 1.18334 1.19459 1.19643 1.20890 1.21748 1.24421 1.24822 1.25159 1.26019 1.27742 1.29322 1.29848 1.31291 1.32942 1.33976 1.34389 1.35981 1.36230 1.37080 1.38433 1.39571 1.40945 1.41523 1.42730 1.43175 1.44752 1.44909 1.46927 1.48261 1.50425 1.51392 1.52175 1.53971 1.56616 1.58967 1.59544 1.60326 1.64626 1.65484 1.66582 1.68386 1.72341 1.73242 1.76337 1.82090 1.85450 1.87548 1.95175 1.96062 2.02851 2.03689 2.07822 2.09015 2.09486 2.11071 2.12385 2.17794 2.21500 2.55188 2.55631 2.57540 2.58046 2.60075 2.61128 2.62339 2.64253 2.64759 2.67324 2.67388 2.71155 2.72058 2.76326 2.81337 2.86030 2.88663 2.91437 2.92097 2.92725 2.94215 2.95878 3.00722 3.02426 3.03478 3.05420 3.07508 3.10427 3.10862 3.11611 3.12630 3.13830 3.15089 3.15447 3.15857 3.17272 3.17393 3.20119 3.20678 3.20948 3.21404 3.24106 3.24929 3.25719 3.27596 3.29967 3.30458 3.31143 3.32015 3.32702 3.33570 3.34413 3.34945 3.37214 3.37716 3.38107 3.39099 3.39602 3.40862 3.41055 3.43473 3.45048 3.46741 3.47956 3.56942 3.56988 3.66274 3.67757 3.68441 3.71045 3.74009 3.77490 3.77974 3.83039 3.83637 3.85905 3.87284 3.87751 3.88191 3.89006 3.92625 3.94025 3.95667 3.98538 3.99274 4.00581 4.02177 4.02904 4.03811 4.06279 4.09683 4.10400 4.10734 4.12431 4.20563 4.21051 4.24546 4.25953 4.27778 4.29242 4.29978 4.34037 4.44737 4.45041 4.48707 4.50275 4.51191 4.52635 4.56473 4.60470 4.62058 4.65736 4.66081 4.67441 4.70784 4.71957 4.73266 4.76150 4.77816 4.78602 4.78943 4.84924 4.86572 4.92068 4.95557 4.96491 4.96927 4.98320 4.99972 5.01739 5.04644 5.05702 5.06217 5.07460 5.08479 5.09895 5.10311 5.10636 5.11052 5.11344 5.12453 5.13395 5.14842 5.15210 5.15789 5.17127 5.17735 5.18167 5.19797 5.25164 5.26257 5.27131 5.27955 5.29946 5.30221 5.31038 5.32435 5.33259 5.33346 5.34855 5.35477 5.37166 5.38132 5.39129 5.40248 5.42411 5.43721 5.44154 5.44907 5.44961 5.45589 5.45739 5.47611 5.48157 5.49421 5.50234 5.51661 5.53095 5.55126 5.58057 5.61031 5.63381 5.63683 5.64271 5.64777 5.67382 5.68432 5.68916 5.72991 5.73507 5.75604 5.78085 6.58031 6.63529 6.79414 6.82207 6.83174 6.84311 6.85707 6.85956 6.87415 6.88450 6.88748 6.88965 6.89439 6.90488 6.91295 6.93201 6.95373 6.99090 7.03092 14.19546 14.20004 14.20803 14.21280 14.21507 14.23071 14.23413 14.23933 14.25217 14.25782 14.27473 14.27593 14.28644 14.29501 14.30163 14.30897 14.32211 14.33374 14.33769 14.34397 14.34930 14.36323 14.36514 14.36697 14.37873 14.38079 14.39815 14.53905 14.53983 14.55284 14.55533 14.56623 14.56957 14.58094 14.58580 14.72043 14.76283 14.89088 14.90680 14.91877 14.92711 14.93757 14.95180 14.96230 14.96480 49.83530 49.84832 49.85546 49.88259 49.89587 49.90281 49.92144 49.93889 49.95474 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 -0.625414 0.263044 0.365540 0.553362 0.349476 0.250065 -0.505537 0.250190 -0.671570 0.515552 0.249530 0.465488 -0.795665 0.483822 -0.643345 0.247621 -0.504190 0.250558 -0.879952 0.433133 0.498645 -0.639853 0.365719 0.285366 -0.596626 0.350502 0.267307 0.417233 1.00000 0.2228 -1.7318 -2.5683 3.1057 10.8813 -35.0976 -40.3956 0.4759 -1.3975 -3.1493 32.4186 -13.5603 -18.8583 0.4759 -1.3975 -3.1493 -19.6571 9.4218 -7.8710 9.6784 -80.8332 -38.7191 0.1662 -0.3168 -21.9869 -1.5308 111.5320 -451.8963 -333.7874 -139.0074 84.6698 82.4192 -81.6938 -58.0541 -12.8336 -357.4462 -358.1008 -209.3832 77.1782 -3.9511 -4.4080 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-162 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF134 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6852188 RMSD=8.516e-09 Dipole=-0.6998126,-0.8268318,-0.5653206 Quadrupole=2.3548996,8.2598982,-10.6147977,-17.8654089,0.9388712,-5.7432943 PG=C01 [X(H19O9)] 0 -1.5658180932 -0.9698016086 1.606562779 0 -2.3277775253 -1.4062774192 1.9986016372 0 -1.8881094259 -0.238791279 1.0432789234 0 1.4101585745 1.103074967 1.0927239686 0 -1.2446729072 0.7044204318 -0.9447293756 0 2.4212776596 -4.323343814 1.6472525033 0 -3.5978168626 2.8264952221 -1.1020559173 0 -4.5501443898 2.6857655753 -1.128180565 0 2.0792009372 0.400072135 0.7267162549 0 1.595029407 -0.4959498728 0.6792249413 0 -3.4526682192 3.7537641384 -1.3184377705 0 2.3043916673 0.6613322855 -0.2268786499 0 -1.6657286792 1.1253000533 -0.1720385016 0 -2.3698917923 1.720000759 -0.5077245575 0 0.3324110453 2.0653019959 1.4062759496 0 0.0823444866 2.2709420471 2.3128028065 0 1.8241254793 -4.1444621705 0.9129113222 0 1.7037367522 -4.9790490891 0.4477461669 0 0.6759693253 -1.7330524389 0.4007269957 0 -0.1539811787 -1.6422012671 0.9329999974 0 1.0681727146 -2.6167417032 0.5789334164 0 -0.0903256068 -0.4888803014 -1.9376079873 0 0.1492654734 -1.1510540364 -1.2529375532 0 -0.4872449808 -0.9715074856 -2.6713016912 0 2.249229674 0.974124367 -1.7547439294 0 1.4909354746 0.5150056249 -2.1624881446 0 2.9574703934 1.0622754073 -2.3996657427 0 -0.4824906546 1.8516356416 0.8935264797