Gaussian 16 GINC-CIBELES2-169 LAMSABHI Optimization basicity/ CONF19 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:.1061,-2.5223,-.909;.4712,-2.5854,.0174;-.0856,-3.4205,-1.1936;1.8929,.3132,-1.2134;1.5101,-1.6712,-1.7301;-1.8546,-.0328,.949;-1.8999,-.7204,-.6905;-2.7314,-1.0374,-1.053;1.5586,1.1346,-.7127;1.4755,.9078,.2502;-1.2358,-1.4374,-.8179;.5662,1.4332,-1.0879;2.2274,-1.024,-1.8645;2.4958,-1.0535,-2.7857;1.0426,-2.4364,1.5286;1.8232,-2.9287,1.7922;-1.6378,.4619,1.7676;-2.1181,.0403,2.485;1.0442,.3814,1.7978;1.4506,.8842,2.5099;.0648,.4696,1.8981;-1.6243,3.1491,.5203;-1.9123,2.5127,1.1847;-2.2646,3.8631,.5044;-.6647,1.7226,-1.475;-1.2114,.9188,-1.4226;-1.0645,2.3694,-.8381;1.204,-1.5056,1.7562; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228770/Gau-22001.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228770/" 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/ CONF19 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 1 2 4 4 5 6 6 7 7 7 9 9 10 12 13 15 15 17 17 19 19 19 22 22 22 25 25 2 3 5 11 15 9 13 13 7 17 8 11 26 10 12 19 25 14 16 28 18 21 20 21 28 23 24 27 26 27 0.9977 0.9615 1.8358 1.728 1.6225 1.0184 1.5245 0.9754 1.7785 0.9807 0.9608 0.9856 1.9227 0.9928 1.1022 1.6906 1.3224 0.9599 0.9598 0.9717 0.9608 1.7077 0.9618 0.9884 1.8942 0.964 0.9592 1.6633 0.9736 0.9919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 5 1 6 6 6 8 8 11 4 4 10 4 4 5 2 2 16 6 6 18 10 10 10 20 20 21 23 23 24 12 12 26 7 22 15 1 1 1 1 1 1 5 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 25 25 25 26 27 28 3 5 11 5 11 11 13 8 11 26 11 26 26 10 12 12 5 14 14 16 28 28 18 21 21 20 21 28 21 28 28 24 27 27 26 27 27 25 25 19 106.7851 99.4809 105.9597 116.9481 116.5678 109.05 158.7008 119.8245 112.5307 90.7055 107.1183 116.5882 109.25 108.6638 110.2906 108.4689 111.2107 119.8786 108.5041 119.6791 111.3867 106.9737 106.945 106.6479 116.3151 114.0282 108.5342 105.5764 107.2734 120.092 100.0618 107.6611 110.7322 124.06 109.0379 109.2658 106.1102 157.7457 164.9593 160.9767 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 1 9 7 9 1 9 17 1 9 7 9 1 9 17 2 4 6 10 11 12 21 2 4 6 10 11 12 21 15 13 17 19 7 25 19 15 13 17 19 7 25 19 4 7 9 1 4 1 1 4 7 9 1 4 1 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 172.8164 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.4447 166.1412 171.3687 172.2143 176.6791 169.083 174.6021 183.4844 177.7338 187.4126 185.3689 177.0717 176.2326 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 2 2 2 3 3 3 5 5 5 3 3 5 5 11 11 2 3 11 8 8 11 11 26 26 10 10 12 12 1 1 6 8 11 4 4 4 12 12 12 4 4 10 10 2 16 6 6 6 18 18 18 10 20 21 23 23 24 12 27 12 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 5 5 7 7 7 9 9 9 9 9 9 9 9 9 9 15 15 17 17 17 17 17 17 19 19 19 22 22 22 25 25 25 25 7 7 7 7 7 7 7 7 7 15 15 15 15 15 15 5 5 5 17 17 17 17 17 17 13 13 13 13 13 13 26 26 26 19 19 19 19 19 19 25 25 25 25 28 28 19 19 19 19 19 19 28 28 28 24 27 27 26 26 27 27 6 8 26 6 8 26 6 8 26 16 28 16 28 16 28 13 13 13 18 21 18 21 18 21 5 14 5 14 4 14 25 25 25 20 21 28 20 21 28 26 27 26 27 19 19 10 20 28 10 20 28 15 15 15 27 25 25 7 7 22 22 6.974 -128.2026 103.086 125.9288 -9.2478 -137.9593 -97.69 127.1334 -1.578 56.1796 -179.3297 -66.9392 57.5516 -178.2842 -53.7935 -45.1398 -159.555 65.5059 43.5806 168.988 -86.9929 38.4144 163.6755 -70.9171 62.0682 -171.0239 -53.9147 72.9931 -31.335 -165.2333 38.7599 162.9795 -75.4577 126.9795 -113.6336 -8.8812 -116.6606 2.7263 107.4787 51.5946 166.125 -65.993 48.5374 30.1579 162.652 50.6911 175.5075 -57.119 168.0606 -67.123 60.2504 -66.0167 163.4343 46.6027 -131.5814 -30.4041 -160.7538 41.8657 -75.7135 -54.6072 62.82 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 625.8167473163 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= 2.25D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 28 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00166 0.00211 0.00308 0.00344 0.00403 0.00490 0.00667 0.00730 0.00910 0.01013 0.01396 0.01602 0.01802 0.01965 0.02041 0.02214 0.02366 0.02384 0.02789 0.02906 0.03350 0.03743 0.04013 0.04140 0.04690 0.04855 0.05105 0.05493 0.05803 0.05894 0.06139 0.06218 0.06600 0.06872 0.07211 0.07422 0.07598 0.07788 0.07835 0.08212 0.08291 0.08641 0.08715 0.09261 0.09815 0.10472 0.10774 0.11518 0.12580 0.13958 0.14400 0.15118 0.15954 0.16469 0.17033 0.17742 0.19450 0.30784 0.40000 0.43299 0.45198 0.47113 0.48333 0.48879 0.49254 0.50290 0.50486 0.52330 0.55094 0.55148 0.55235 0.55317 0.55506 0.55589 0.55840 0.57760 0.70805 -3.52341287e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 1.87588 1.82226 3.50210 3.34235 3.17862 1.90984 2.94954 1.84580 3.42411 1.85691 1.82247 1.86485 3.55218 1.87280 2.08704 3.25323 2.51602 1.81799 1.81875 1.84077 1.82217 3.34492 1.82323 1.86428 3.57348 1.83336 1.81844 3.22273 1.84578 1.86836 1.86634 1.74415 1.85426 2.05488 2.03481 1.87631 2.71161 2.07860 1.97175 1.57242 1.86474 2.02038 1.94650 1.90652 1.91669 1.88577 2.02607 2.22851 1.91088 2.18678 2.05140 1.87825 1.86226 1.88902 2.04306 2.00601 1.91917 1.78756 1.87248 2.10838 1.75050 1.89342 1.93423 2.28000 1.90792 1.92829 1.85226 2.78066 2.81788 2.76418 2.96954 2.98966 2.88649 3.01409 2.98589 3.08302 2.91008 3.02060 3.19396 3.07362 3.31260 3.25713 3.09539 3.07195 0.05970 -2.28774 1.73368 2.14044 -0.20700 -2.46876 -1.76464 2.17111 -0.09066 0.69899 -3.12938 -1.47744 0.97738 2.89705 -0.93131 -0.84639 -2.85742 1.08513 0.78984 3.02103 -1.48958 0.74162 2.84917 -1.20282 1.06504 -2.65965 -0.94594 1.61255 -0.44001 -3.11974 0.69353 2.83559 -1.31093 2.23649 -1.94645 -0.12338 -2.02543 0.07482 1.89788 0.87427 2.88833 -1.18165 0.83241 0.58323 -3.11471 0.83503 3.05690 -0.98534 2.89905 -1.16226 1.07869 -1.20222 2.82360 0.77495 -2.46674 -0.50046 -2.95539 0.73716 -1.34267 -0.99813 1.06828 0.00002 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00000 0.00002 0.00002 -0.00001 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00038 0.00000 0.00004 0.00000 0.00005 0.00003 -0.00012 0.00001 -0.00000 -0.00000 0.00013 -0.00001 0.00003 0.00010 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00005 0.00000 0.00001 0.00007 0.00000 0.00001 -0.00007 -0.00001 0.00000 0.00000 0.00017 -0.00023 -0.00005 0.00012 -0.00003 0.00029 -0.00005 0.00005 -0.00013 0.00008 0.00025 -0.00024 0.00001 -0.00018 0.00004 0.00001 0.00009 0.00001 0.00000 0.00008 0.00002 -0.00001 0.00003 -0.00003 0.00029 -0.00006 -0.00002 0.00001 -0.00011 -0.00017 0.00001 0.00000 0.00002 -0.00002 -0.00005 0.00003 0.00025 0.00015 -0.00004 -0.00008 -0.00011 0.00011 -0.00012 -0.00008 0.00002 0.00008 0.00006 -0.00011 -0.00012 0.00011 0.00004 0.00006 0.00007 0.00035 0.00032 0.00011 0.00026 0.00022 0.00002 0.00028 0.00024 0.00004 -0.00078 -0.00059 -0.00079 -0.00060 -0.00074 -0.00055 0.00041 0.00032 0.00022 -0.00005 -0.00001 -0.00018 -0.00014 0.00012 0.00017 -0.00005 0.00013 0.00001 0.00019 -0.00006 -0.00030 -0.00067 -0.00073 -0.00062 0.00002 0.00017 -0.00007 -0.00022 -0.00007 -0.00031 -0.00001 0.00001 0.00005 0.00007 0.00090 0.00104 0.00017 0.00053 0.00024 0.00018 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2.00628 1.91911 1.78754 1.87246 2.10829 1.75039 1.89345 1.93419 2.28005 1.90793 1.92824 1.85228 2.78092 2.81799 2.76418 2.96946 2.98947 2.88652 3.01411 2.98574 3.08295 2.91011 3.02038 3.19376 3.07353 3.31261 3.25703 3.09537 3.07211 0.05997 -2.28750 1.73382 2.14069 -0.20678 -2.46865 -1.76443 2.17128 -0.09059 0.69806 -3.12992 -1.47846 0.97675 2.89610 -0.93188 -0.84600 -2.85712 1.08536 0.78986 3.02107 -1.48960 0.74161 2.84938 -1.20259 1.06475 -2.65968 -0.94607 1.61269 -0.44005 -3.12012 0.69284 2.83484 -1.31163 2.23648 -1.94638 -0.12346 -2.02565 0.07467 1.89759 0.87432 2.88838 -1.18145 0.83260 0.58414 -3.11357 0.83519 3.05740 -0.98511 2.89920 -1.16178 1.07889 -1.20275 2.82280 0.77431 -2.46679 -0.50099 -2.95599 0.73774 -1.34205 -0.99777 1.06864 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000007 0.001574 0.000287 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.691326e-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 1 2 4 4 5 6 6 7 7 7 9 9 10 12 13 15 15 17 17 19 19 19 22 22 22 25 25 2 3 5 11 15 9 13 13 7 17 8 11 26 10 12 19 25 14 16 28 18 21 20 21 28 23 24 27 26 27 0.9927 0.9643 1.8532 1.7687 1.6821 1.0106 1.5608 0.9768 1.812 0.9826 0.9644 0.9868 1.8797 0.991 1.1044 1.7215 1.3314 0.962 0.9624 0.9741 0.9643 1.7701 0.9648 0.9865 1.891 0.9702 0.9623 1.7054 0.9767 0.9887 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 5 1 6 6 6 8 8 11 4 4 10 4 4 5 2 2 16 6 6 18 10 10 10 20 20 21 23 23 24 12 12 26 7 22 15 1 1 1 1 1 1 5 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 25 25 25 26 27 28 3 5 11 5 11 11 13 8 11 26 11 26 26 10 12 12 5 14 14 16 28 28 18 21 21 20 21 28 21 28 28 24 27 27 26 27 27 25 25 19 106.9335 99.9322 106.241 117.736 116.5859 107.5046 155.3637 119.0948 112.9729 90.0929 106.8416 115.7593 111.5265 109.2353 109.818 108.0468 116.0852 127.6845 109.4855 125.2935 117.5367 107.6156 106.6997 108.2329 117.0588 114.9362 109.9605 102.4194 107.2851 120.8012 100.2961 108.4849 110.8232 130.6346 109.316 110.4828 106.1268 159.3203 161.4529 158.376 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 1 9 7 9 1 9 17 1 9 7 9 1 9 2 4 6 10 11 12 21 2 4 6 10 11 12 15 13 17 19 7 25 19 15 13 17 19 7 25 4 7 9 1 4 1 1 4 7 9 1 4 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 170.1423 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.2947 165.3836 172.6945 171.0792 176.6442 166.7351 173.0674 183.0006 176.1057 189.7983 186.6197 177.3527 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2 2 2 3 3 3 5 5 5 3 3 5 5 11 11 2 3 11 8 8 11 11 26 26 10 10 12 12 1 1 6 8 11 4 4 4 12 12 12 4 4 10 10 2 16 6 6 6 18 18 18 10 20 21 23 23 24 12 27 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 5 5 7 7 7 9 9 9 9 9 9 9 9 9 9 15 15 17 17 17 17 17 17 19 19 19 22 22 22 25 25 25 7 7 7 7 7 7 7 7 7 15 15 15 15 15 15 5 5 5 17 17 17 17 17 17 13 13 13 13 13 13 26 26 26 19 19 19 19 19 19 25 25 25 25 28 28 19 19 19 19 19 19 28 28 28 24 27 27 26 26 27 6 8 26 6 8 26 6 8 26 16 28 16 28 16 28 13 13 13 18 21 18 21 18 21 5 14 5 14 4 14 25 25 25 20 21 28 20 21 28 26 27 26 27 19 19 10 20 28 10 20 28 15 15 15 27 25 25 7 7 22 3.4204 -131.0777 99.3325 122.6382 -11.8599 -141.4497 -101.1066 124.3953 -5.1945 40.0491 -179.3 -84.6509 56.0 165.989 -53.3602 -48.4946 -163.7182 62.1731 45.2543 173.0924 -85.3465 42.4916 163.2455 -68.9163 61.0223 -152.3866 -54.1985 92.3926 -25.2109 -178.7478 39.7366 162.4673 -75.1107 128.1414 -111.5233 -7.0694 -116.0486 4.2866 108.7405 50.0919 165.489 -67.7034 47.6937 33.4167 -178.46 47.8436 175.1475 -56.4558 166.1036 -66.5926 61.8042 -68.882 161.7806 44.4014 -141.3338 -28.674 -169.3313 42.2361 -76.9294 -57.1885 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0261482682 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 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3.757909 2.928774 3.148275 3.818900 1.916104 4.842050 5.510859 5.671182 6.575489 3.247965 4.162110 3.891924 4.423629 3.492101 1.705398 2.241859 2.443723 0.988692 1.570992 0.000000 3.172968 2.300688 3.872216 3.543683 3.606830 3.518062 4.099079 4.954233 3.600249 2.817771 3.655357 4.096592 3.838947 4.745464 0.974094 1.562878 3.475710 3.781524 1.891004 2.524924 2.283863 5.456559 4.967396 6.364584 4.893178 4.647982 5.138527 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= 321 321 321 321 321 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= 2.30D-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= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 -3.75195851e-01 -1.22750473e+00 7.99927741e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 1 0.001085298 0.002415390 -0.000724434 -0.000207310 -0.001232988 0.000241906 -0.000837083 -0.002762419 -0.001206153 -0.000455742 0.001733801 0.001110021 -0.002139192 -0.002614255 -0.000060069 -0.001410650 -0.001553712 -0.001805726 0.001627836 0.004237792 0.000852201 -0.002935701 -0.001183896 -0.001230439 0.002088802 0.000001193 0.000242064 0.000369747 0.000032049 -0.000482584 0.000552413 -0.002136430 -0.000904082 0.000971969 -0.000518172 0.000308086 0.000631716 0.001151087 0.000966437 0.001902457 -0.000866811 -0.003007772 -0.001731589 0.000192036 -0.001286117 0.002524306 -0.002261848 0.001750257 0.001768606 0.004146144 -0.001265187 -0.002057323 -0.001170956 0.002484222 0.000613475 -0.001977855 -0.001795147 0.001501129 0.001340824 0.002492012 -0.001334403 0.000651569 0.001107515 0.002146739 -0.000395062 -0.002140974 -0.001006153 -0.003712588 0.003779916 -0.002066871 0.003635507 0.000444609 -0.000819210 0.001225143 -0.000799211 -0.001487184 -0.001620720 0.000227610 -0.000210336 -0.000168801 -0.000914382 0.000914252 0.003413977 0.001615423 0.004237792 0.001749725 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.663406748512 -688.663406953711 -0.000000205199 -688.663406953927 -0.000000000216 -688.663406956299 -0.000000002372 -688.663406956377 -0.000000000079 -688.663406956361 0.000000000017 -688.663406956 6 6.864530667830e+02 -2.861984093943e+03 8.635821792989e+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) PT11679.900S Tue Aug 1 12:17:19 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 -0.718437 0.427487 0.317542 0.475728 0.358177 0.368475 -0.713362 0.325944 -0.614211 0.383746 0.378388 0.497527 -0.643606 0.318032 -0.626912 0.303192 -0.666279 0.318030 -0.709103 0.314800 0.403407 -0.621643 0.325351 0.323275 -0.620232 0.333769 0.406807 0.354110 1.00000 -19.30246 -19.29100 -19.28624 -19.28599 -19.28060 -19.27040 -19.26926 -19.26662 -19.26056 -1.21089 -1.18372 -1.17844 -1.17258 -1.16512 -1.16109 -1.15501 -1.14993 -1.14453 -0.71676 -0.70763 -0.70628 -0.70114 -0.69717 -0.69268 -0.68502 -0.68460 -0.67941 -0.67421 -0.58868 -0.58531 -0.57511 -0.55293 -0.54614 -0.54491 -0.52908 -0.52074 -0.50942 -0.48998 -0.48644 -0.48247 -0.47846 -0.46823 -0.46530 -0.46067 -0.45495 -0.14175 -0.10784 -0.10175 -0.08338 -0.07502 -0.07006 -0.06195 -0.03439 -0.02220 -0.01446 -0.00839 -0.00395 -0.00258 0.00503 0.00673 0.01324 0.01788 0.02813 0.03404 0.04058 0.05193 0.05728 0.06365 0.07187 0.07469 0.08093 0.08480 0.09287 0.10239 0.10983 0.11194 0.11616 0.11786 0.12601 0.12943 0.13227 0.13598 0.14434 0.14936 0.15603 0.16251 0.16890 0.17235 0.19105 0.19719 0.20154 0.21682 0.22763 0.25267 0.27291 0.28801 0.29484 0.31800 0.32620 0.33595 0.37778 0.38366 0.39169 0.39581 0.40379 0.40911 0.42024 0.42567 0.43337 0.44526 0.45230 0.45589 0.47032 0.47436 0.48994 0.49710 0.50239 0.52050 0.54597 0.77118 0.77638 0.78899 0.79907 0.83449 0.84760 0.85261 0.86273 0.86712 0.87685 0.88855 0.90097 0.90501 0.90712 0.91373 0.91801 0.92112 0.93006 0.93314 0.94195 0.95049 0.96016 0.96549 0.97386 0.98013 0.99009 1.01357 1.07614 1.10012 1.10845 1.12496 1.13320 1.13371 1.14429 1.15346 1.15620 1.17811 1.19049 1.19715 1.21694 1.22260 1.23938 1.25974 1.27090 1.28221 1.30202 1.31054 1.31542 1.32877 1.35191 1.36966 1.37556 1.39785 1.43310 1.43914 1.44254 1.44743 1.47299 1.47726 1.49955 1.51694 1.52969 1.53965 1.57604 1.57822 1.61790 1.63049 1.64168 1.66467 1.68819 1.72061 1.74661 1.78041 1.87071 1.88034 1.88635 1.88891 1.89203 1.90179 1.90706 2.01966 2.06384 2.07907 2.10371 2.12492 2.14960 2.15311 2.17303 2.18642 2.20885 2.21479 2.23514 2.26804 2.31978 2.32512 2.34031 2.38875 2.40774 2.42658 2.43518 2.49099 2.49806 2.51046 2.53075 2.55108 2.57104 2.60890 2.63717 2.65140 2.69624 2.69763 2.73521 2.91976 2.93937 2.94422 2.95392 2.97054 2.97575 2.98295 2.99013 2.99955 3.00395 3.00789 3.01719 3.01970 3.03487 3.04944 3.12616 3.13951 3.14459 3.15043 3.16055 3.17067 3.17302 3.17789 3.19755 3.20607 3.21547 3.47027 3.53988 3.55785 3.56800 3.57229 3.57768 3.58789 3.60008 3.60357 3.69056 3.72573 3.73866 3.76493 3.76514 3.76994 3.77811 3.78594 3.79796 3.80375 4.81947 4.82984 4.83583 4.83946 4.86402 4.88792 4.90522 4.91311 4.98535 5.17921 5.23858 5.24885 5.26343 5.29569 5.30886 5.32647 5.34247 5.49729 5.50611 5.50799 5.52068 5.52110 5.53815 5.54453 5.55353 5.58976 5.75456 49.72383 49.74090 49.74482 49.75744 49.76456 49.77412 49.78506 49.79131 49.80923 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 -0.699058 0.413639 0.319917 0.483816 0.359510 0.361759 -0.709368 0.324570 -0.614553 0.393236 0.376963 0.499471 -0.674742 0.335049 -0.660603 0.319002 -0.663012 0.319752 -0.696311 0.318538 0.388440 -0.643885 0.330793 0.334785 -0.613275 0.340084 0.393952 0.361530 1.00000 -4.89275042e-01 -1.43452708e+00 6.58172128e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2436 -3.6462 1.6729 4.2000 -18.1075 -42.8272 -36.4633 -7.6366 -2.0574 3.4125 14.3585 -10.3612 -3.9973 -7.6366 -2.0574 3.4125 13.7893 -21.3730 21.5731 -24.7639 -7.5499 16.9742 -10.7745 -26.7509 -11.0761 -5.5270 -696.3513 -626.1600 -355.4445 -1.7261 -41.7990 -108.1876 0.7656 -27.5418 38.5705 -203.9495 -279.0828 -197.8696 11.6403 33.0495 7.1935 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.663407 3.671E-9 1.098E-5 -0.2476719,1.6885072,-1.4408353,-7.0403638,-2.0363891,8.7103567 C01 [X(H19O9)] -0.6784512 -1.2557691 0.8325842 -0.000000730 0.000004860 -0.000015271 0.000003541 -0.000004439 0.000021684 -0.000003087 -0.000012823 -0.000005553 -0.000001301 -0.000000619 0.000003269 -0.000010073 0.000007785 0.000014740 -0.000003745 -0.000012366 -0.000013943 0.000000221 0.000029261 0.000012794 -0.000013057 -0.000009801 -0.000004340 0.000020015 0.000006466 -0.000009673 -0.000011827 -0.000001215 0.000007081 0.000002298 -0.000016832 -0.000004491 -0.000000325 0.000001627 0.000004383 0.000005209 -0.000007478 -0.000010512 0.000008898 -0.000000186 -0.000008768 -0.000009536 -0.000001378 -0.000008452 0.000005564 -0.000010225 0.000008032 0.000011156 0.000012034 0.000004919 -0.000007012 -0.000006721 0.000012051 0.000020307 -0.000022329 -0.000011631 0.000002494 0.000007846 0.000013453 -0.000024671 0.000008103 0.000002286 0.000013800 0.000012630 -0.000018311 -0.000001544 -0.000021320 0.000011317 -0.000005260 0.000015017 -0.000000562 -0.000008539 -0.000003779 -0.000010826 0.000014665 -0.000000981 -0.000002111 -0.000013388 0.000005718 0.000012671 0.000005926 0.000021146 -0.000004236 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:.0976,-2.5818,-.947;.4677,-2.619,-.0266;-.1067,-3.4883,-1.2043;1.8956,.3304,-1.2553;1.4945,-1.7317,-1.8191;-1.8768,-.0397,.9234;-1.8991,-.7089,-.7603;-2.7383,-.9942,-1.1405;1.5823,1.1474,-.7496;1.5202,.9301,.2154;-1.2605,-1.4502,-.8887;.5769,1.4415,-1.0994;2.1752,-1.0423,-1.9435;2.6474,-1.2024,-2.7663;1.0631,-2.3315,1.52;1.6909,-2.8918,1.9873;-1.6732,.4674,1.74;-2.167,.0503,2.4556;1.064,.473,1.8111;1.4699,.9932,2.515;.0861,.5494,1.9168;-1.6521,3.0657,.6163;-1.9174,2.3812,1.2505;-2.1983,3.8445,.7616;-.6721,1.7248,-1.4633;-1.214,.9134,-1.4175;-1.0807,2.364,-.8292;1.253,-1.408,1.7651; Gaussian 16 GINC-CIBELES2-169 LAMSABHI Optimization basicity/ CONF19 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:.0976,-2.5818,-.947;.4677,-2.619,-.0266;-.1067,-3.4883,-1.2043;1.8956,.3304,-1.2553;1.4945,-1.7317,-1.8191;-1.8768,-.0397,.9234;-1.8991,-.7089,-.7603;-2.7383,-.9942,-1.1405;1.5823,1.1474,-.7496;1.5202,.9301,.2154;-1.2605,-1.4502,-.8887;.5769,1.4415,-1.0994;2.1752,-1.0423,-1.9435;2.6474,-1.2024,-2.7663;1.0631,-2.3315,1.52;1.6909,-2.8918,1.9873;-1.6732,.4674,1.74;-2.167,.0503,2.4556;1.064,.473,1.8111;1.4699,.9932,2.515;.0861,.5494,1.9168;-1.6521,3.0657,.6163;-1.9174,2.3812,1.2505;-2.1983,3.8445,.7616;-.6721,1.7248,-1.4633;-1.214,.9134,-1.4175;-1.0807,2.364,-.8292;1.253,-1.408,1.7651; Optimization basicity/ CONF19 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/CONF19/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 1 2 4 4 5 6 6 7 7 7 9 9 10 12 13 15 15 17 17 19 19 19 22 22 22 25 25 2 3 5 11 15 9 13 13 7 17 8 11 26 10 12 19 25 14 16 28 18 21 20 21 28 23 24 27 26 27 0.9927 0.9643 1.8532 1.7687 1.6821 1.0106 1.5608 0.9768 1.812 0.9826 0.9644 0.9868 1.8797 0.991 1.1044 1.7215 1.3314 0.962 0.9624 0.9741 0.9643 1.7701 0.9648 0.9865 1.891 0.9702 0.9623 1.7054 0.9767 0.9887 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 5 1 6 6 6 8 8 11 4 4 10 4 4 5 2 2 16 6 6 18 10 10 10 20 20 21 23 23 24 12 12 26 7 22 15 1 1 1 1 1 1 5 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 25 25 25 26 27 28 3 5 11 5 11 11 13 8 11 26 11 26 26 10 12 12 5 14 14 16 28 28 18 21 21 20 21 28 21 28 28 24 27 27 26 27 27 25 25 19 106.9335 99.9322 106.241 117.736 116.5859 107.5046 155.3637 119.0948 112.9729 90.0929 106.8416 115.7593 111.5265 109.2353 109.818 108.0468 116.0852 127.6845 109.4855 125.2935 117.5367 107.6156 106.6997 108.2329 117.0588 114.9362 109.9605 102.4194 107.2851 120.8012 100.2961 108.4849 110.8232 130.6346 109.316 110.4828 106.1268 159.3203 161.4529 158.376 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 1 9 7 9 1 9 17 1 9 7 9 1 9 17 2 4 6 10 11 12 21 2 4 6 10 11 12 21 15 13 17 19 7 25 19 15 13 17 19 7 25 19 4 7 9 1 4 1 1 4 7 9 1 4 1 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 170.1423 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.2947 165.3836 172.6945 171.0792 176.6442 166.7351 173.0674 183.0006 176.1057 189.7983 186.6197 177.3527 176.0099 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 2 2 2 3 3 3 5 5 5 3 3 5 5 11 11 2 3 11 8 8 11 11 26 26 10 10 12 12 1 1 6 8 11 4 4 4 12 12 12 4 4 10 10 2 16 6 6 6 18 18 18 10 20 21 23 23 24 12 27 12 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 5 5 7 7 7 9 9 9 9 9 9 9 9 9 9 15 15 17 17 17 17 17 17 19 19 19 22 22 22 25 25 25 25 7 7 7 7 7 7 7 7 7 15 15 15 15 15 15 5 5 5 17 17 17 17 17 17 13 13 13 13 13 13 26 26 26 19 19 19 19 19 19 25 25 25 25 28 28 19 19 19 19 19 19 28 28 28 24 27 27 26 26 27 27 6 8 26 6 8 26 6 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00033 0.00048 0.00060 0.00071 0.00091 0.00098 0.00120 0.00204 0.00225 0.00263 0.00377 0.00413 0.00441 0.00473 0.00543 0.00650 0.00694 0.00719 0.00751 0.00825 0.00925 0.00997 0.01015 0.01085 0.01174 0.01263 0.01300 0.01325 0.01429 0.01565 0.01613 0.01630 0.01712 0.01879 0.01896 0.01898 0.01956 0.01992 0.02149 0.02338 0.02450 0.02633 0.02719 0.02980 0.03637 0.03745 0.04555 0.04922 0.04995 0.05382 0.05727 0.05755 0.06075 0.06140 0.07825 0.08241 0.10206 0.13806 0.23465 0.29114 0.35473 0.40221 0.42326 0.43352 0.43730 0.44980 0.45832 0.46588 0.48109 0.48689 0.50513 0.53062 0.53171 0.53220 0.53302 0.53918 0.54057 0.54097 Angle between quadratic step and forces= 82.70 degrees. 1 2 0.00061127 0.00000063 0.00000042 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 1.87588 1.82226 3.50210 3.34235 3.17862 1.90984 2.94954 1.84580 3.42411 1.85691 1.82247 1.86485 3.55218 1.87280 2.08704 3.25323 2.51602 1.81799 1.81875 1.84077 1.82217 3.34492 1.82323 1.86428 3.57348 1.83336 1.81844 3.22273 1.84578 1.86836 1.86634 1.74415 1.85426 2.05488 2.03481 1.87631 2.71161 2.07860 1.97175 1.57242 1.86474 2.02038 1.94650 1.90652 1.91669 1.88577 2.02607 2.22851 1.91088 2.18678 2.05140 1.87825 1.86226 1.88902 2.04306 2.00601 1.91917 1.78756 1.87248 2.10838 1.75050 1.89342 1.93423 2.28000 1.90792 1.92829 1.85226 2.78066 2.81788 2.76418 2.96954 2.98966 2.88649 3.01409 2.98589 3.08302 2.91008 3.02060 3.19396 3.07362 3.31260 3.25713 3.09539 3.07195 0.05970 -2.28774 1.73368 2.14044 -0.20700 -2.46876 -1.76464 2.17111 -0.09066 0.69899 -3.12938 -1.47744 0.97738 2.89705 -0.93131 -0.84639 -2.85742 1.08513 0.78984 3.02103 -1.48958 0.74162 2.84917 -1.20282 1.06504 -2.65965 -0.94594 1.61255 -0.44001 -3.11974 0.69353 2.83559 -1.31093 2.23649 -1.94645 -0.12338 -2.02543 0.07482 1.89788 0.87427 2.88833 -1.18165 0.83241 0.58323 -3.11471 0.83503 3.05690 -0.98534 2.89905 -1.16226 1.07869 -1.20222 2.82360 0.77495 -2.46674 -0.50046 -2.95539 0.73716 -1.34267 -0.99813 1.06828 0.00002 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00000 0.00002 0.00002 -0.00001 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00002 -0.00031 0.00036 0.00002 -0.00001 0.00021 0.00003 -0.00021 0.00005 0.00003 0.00002 0.00043 0.00004 -0.00006 0.00001 0.00026 0.00001 0.00002 0.00005 0.00003 -0.00031 0.00003 0.00008 -0.00057 0.00005 0.00003 -0.00035 -0.00003 0.00005 0.00009 0.00018 -0.00027 -0.00014 0.00035 -0.00024 0.00116 -0.00022 0.00015 0.00018 -0.00007 0.00012 -0.00011 -0.00013 -0.00025 -0.00022 0.00004 0.00041 0.00008 0.00029 0.00009 0.00006 0.00000 -0.00006 -0.00009 0.00000 -0.00005 0.00033 -0.00005 -0.00010 -0.00016 0.00004 -0.00022 -0.00004 0.00001 -0.00005 0.00004 0.00020 0.00021 0.00007 -0.00065 -0.00036 0.00001 -0.00016 -0.00051 -0.00020 -0.00000 -0.00025 -0.00006 -0.00022 -0.00030 0.00011 -0.00003 0.00019 0.00058 0.00068 0.00065 0.00077 0.00087 0.00084 0.00063 0.00073 0.00070 -0.00249 -0.00172 -0.00248 -0.00170 -0.00209 -0.00132 -0.00003 -0.00020 -0.00033 0.00033 0.00027 0.00042 0.00037 0.00048 0.00042 -0.00079 0.00025 -0.00024 0.00080 0.00037 -0.00070 -0.00247 -0.00259 -0.00269 -0.00002 -0.00003 -0.00012 -0.00047 -0.00048 -0.00057 -0.00040 -0.00041 0.00007 0.00006 0.00308 0.00383 0.00061 0.00066 0.00032 0.00049 0.00054 0.00020 -0.00240 -0.00264 -0.00241 0.00046 -0.00244 -0.00205 0.00228 0.00231 0.00197 0.00198 0.00004 0.00002 -0.00031 0.00036 0.00002 -0.00001 0.00021 0.00003 -0.00021 0.00005 0.00003 0.00002 0.00043 0.00004 -0.00006 0.00001 0.00026 0.00001 0.00002 0.00005 0.00003 -0.00031 0.00003 0.00008 -0.00057 0.00005 0.00003 -0.00035 -0.00003 0.00005 0.00009 0.00018 -0.00027 -0.00014 0.00035 -0.00024 0.00116 -0.00022 0.00015 0.00018 -0.00007 0.00012 -0.00011 -0.00013 -0.00025 -0.00022 0.00004 0.00041 0.00008 0.00029 0.00009 0.00006 0.00000 -0.00006 -0.00009 0.00000 -0.00005 0.00033 -0.00005 -0.00010 -0.00016 0.00004 -0.00022 -0.00004 0.00001 -0.00005 0.00004 0.00019 0.00021 0.00007 -0.00065 -0.00036 0.00001 -0.00016 -0.00051 -0.00020 -0.00000 -0.00025 -0.00006 -0.00022 -0.00030 0.00011 -0.00003 0.00019 0.00058 0.00068 0.00065 0.00077 0.00087 0.00084 0.00063 0.00073 0.00070 -0.00249 -0.00172 -0.00248 -0.00170 -0.00209 -0.00132 -0.00003 -0.00020 -0.00033 0.00033 0.00027 0.00042 0.00037 0.00048 0.00042 -0.00079 0.00025 -0.00024 0.00080 0.00037 -0.00070 -0.00247 -0.00259 -0.00269 -0.00002 -0.00003 -0.00012 -0.00047 -0.00048 -0.00057 -0.00040 -0.00041 0.00007 0.00006 0.00308 0.00383 0.00061 0.00066 0.00032 0.00049 0.00054 0.00020 -0.00240 -0.00264 -0.00241 0.00046 -0.00244 -0.00205 0.00228 0.00231 0.00197 0.00197 1.87591 1.82229 3.50179 3.34270 3.17864 1.90983 2.94975 1.84582 3.42390 1.85696 1.82251 1.86487 3.55260 1.87284 2.08698 3.25323 2.51629 1.81800 1.81877 1.84082 1.82220 3.34461 1.82327 1.86437 3.57291 1.83341 1.81847 3.22238 1.84575 1.86841 1.86643 1.74433 1.85398 2.05474 2.03516 1.87607 2.71277 2.07838 1.97189 1.57260 1.86466 2.02050 1.94639 1.90639 1.91644 1.88555 2.02610 2.22893 1.91096 2.18707 2.05150 1.87831 1.86227 1.88896 2.04298 2.00602 1.91912 1.78789 1.87243 2.10828 1.75033 1.89346 1.93401 2.27996 1.90794 1.92824 1.85230 2.78086 2.81810 2.76426 2.96889 2.98929 2.88650 3.01393 2.98539 3.08282 2.91007 3.02035 3.19390 3.07341 3.31231 3.25724 3.09536 3.07214 0.06028 -2.28706 1.73433 2.14121 -0.20612 -2.46792 -1.76401 2.17184 -0.08996 0.69650 -3.13109 -1.47991 0.97568 2.89496 -0.93263 -0.84642 -2.85762 1.08480 0.79016 3.02131 -1.48916 0.74198 2.84965 -1.20239 1.06425 -2.65940 -0.94618 1.61336 -0.43964 -3.12044 0.69106 2.83300 -1.31362 2.23647 -1.94648 -0.12351 -2.02591 0.07434 1.89731 0.87387 2.88792 -1.18158 0.83247 0.58631 -3.11089 0.83564 3.05756 -0.98502 2.89955 -1.16172 1.07889 -1.20462 2.82096 0.77254 -2.46628 -0.50289 -2.95743 0.73944 -1.34036 -0.99616 1.07026 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000007 0.003697 0.000611 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.780983e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 623.3112352662 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) -0.0257943615 0.000000 0.992672 0.000000 0.964300 1.572540 0.000000 3.436385 3.499626 4.312195 0.000000 1.853231 2.248217 2.455146 2.175071 0.000000 3.722731 3.612743 4.421916 4.372119 4.663646 0.000000 2.743984 3.128670 3.336905 3.965551 3.699124 1.811960 0.000000 3.255840 3.762897 3.626311 4.820893 4.349787 2.431611 0.964412 0.000000 4.018662 3.993756 4.954736 1.010642 3.072526 4.021632 3.945396 4.837996 0.000000 3.963356 3.709751 4.917866 1.632025 3.350349 3.603042 3.915404 4.865811 0.991043 0.000000 1.768695 2.257379 2.363209 3.642248 2.921397 2.377567 0.986837 1.566976 3.853283 3.823206 0.000000 4.054563 4.201184 4.978099 1.731462 3.380644 3.508055 3.296942 4.113908 1.104413 1.697069 3.432485 0.000000 2.771148 3.012581 3.425871 1.560828 0.976753 5.063926 4.255736 4.978908 2.563559 2.996721 3.617016 3.071887 0.000000 3.422537 3.776668 3.905173 2.279816 1.583177 5.952635 4.993796 5.629541 3.274578 3.835139 4.342574 3.749054 0.962036 0.000000 2.661011 1.682056 3.182644 3.934624 3.419898 3.775121 4.075262 4.828866 4.186051 3.542473 3.460865 4.618788 3.859366 4.707139 0.000000 3.353250 2.371975 3.711299 4.575880 3.984081 4.689836 5.020184 5.744707 4.880242 4.216115 4.365718 5.435595 4.371035 5.134697 0.962441 0.000000 4.433188 4.150916 5.174057 4.661275 5.247602 0.982632 2.772468 3.401201 4.154349 3.568833 3.279862 3.751553 5.536954 6.462370 3.920392 4.760457 0.000000 4.861427 4.497533 5.491942 5.509450 5.903758 1.562015 3.315145 3.788039 5.053063 4.403177 3.775862 4.701285 6.276959 7.212130 4.120873 4.874215 0.964253 0.000000 4.227575 3.645928 5.114257 3.180434 4.268999 3.114402 4.097492 5.032112 2.698295 1.721533 4.048520 3.105925 4.198607 5.125103 2.819489 3.427141 2.738113 3.321604 0.000000 5.162260 4.529006 6.033543 3.851781 5.119597 3.847196 4.997556 5.917896 3.270208 2.301106 5.001009 3.750055 4.951720 5.839474 3.494103 3.926847 3.279639 3.757563 0.964814 0.000000 4.243247 3.736390 5.107011 3.658493 4.598190 2.277510 3.562496 4.439233 3.115388 2.257537 3.698909 3.183433 4.669005 5.617804 3.067754 3.797567 1.770054 2.369751 0.986537 1.571542 0.000000 6.115515 6.101035 6.975565 4.855052 6.232736 3.128678 4.025413 4.555054 4.000878 3.845163 4.776153 3.248110 6.170663 6.938594 6.108939 6.967565 2.831009 3.569438 3.940501 4.200935 3.323393 0.000000 5.789735 5.685250 6.614907 5.002492 6.162777 2.443308 3.686878 4.217137 4.215563 3.872311 4.437079 3.553468 6.218729 7.057958 5.582651 6.431730 1.990488 2.635830 3.583956 3.872935 2.795326 0.970171 0.000000 7.034763 7.036026 7.874676 5.759995 7.168722 3.900893 4.810376 5.227082 4.883769 4.756002 5.624675 4.115789 7.094133 7.835685 7.025325 7.874366 3.555016 4.155322 4.807465 4.965932 4.172673 0.962277 1.568182 0.000000 4.405217 4.715057 5.250128 2.929359 4.094882 3.203317 2.814759 3.430161 2.434167 2.873289 3.279799 1.331421 3.999388 4.613612 5.325878 6.229213 3.583935 4.516210 3.911940 4.577203 3.658085 2.661385 3.057230 3.431114 0.000000 3.762727 4.152149 4.543893 3.167938 3.807015 2.612974 1.879732 2.457472 2.884389 3.184672 2.422508 1.893947 3.948177 4.604966 4.933924 5.874517 3.221772 4.080917 3.975821 4.761747 3.597233 2.993407 3.125348 3.782687 0.976745 0.000000 5.085566 5.279353 5.944680 3.629803 4.938184 3.079524 3.180818 3.757909 2.928774 3.148275 3.818900 1.916104 4.842050 5.510859 5.671182 6.575489 3.247965 4.162110 3.891924 4.423629 3.492101 1.705398 2.241859 2.443723 0.988692 1.570992 0.000000 3.172968 2.300688 3.872216 3.543683 3.606830 3.518062 4.099079 4.954233 3.600249 2.817771 3.655357 4.096592 3.838947 4.745464 0.974094 1.562878 3.475710 3.781524 1.891004 2.524924 2.283863 5.456559 4.967396 6.364584 4.893178 4.647982 5.138527 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3742,-.2207,1.367;-2.4019,-.924,.6671;-3.0645,-.4329,2.006;-1.0078,1.7701,-1.0781;-2.6071,1.2869,.3147;1.1613,-1.3511,1.0825;.2605,-.1812,2.1327;.3897,-.2129,3.0879;-.0626,1.5816,-1.3821;.001,.6407,-1.6866;-.7136,-.1935,1.9754;.6362,1.7158,-.5375;-2.4301,1.876,-.4441;-2.9897,2.6561,-.382;-2.1477,-1.9687,-.6265;-2.8389,-2.4233,-1.1183;1.6456,-1.7874,.3472;1.7204,-2.7202,.5796;.2134,-1.0579,-1.8696;.5767,-1.3331,-2.72;.8177,-1.3992,-1.1684;3.521,.2653,-.1854;3.2379,-.6423,.0078;4.4805,.3052,-.1244;1.4523,1.7875,.512;1.0846,1.2557,1.2442;2.3301,1.3872,.2957;-1.4385,-1.7429,-1.255; 0.8929234 0.5845657 0.5346556 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= 2.30D-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= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.663406956376 -688.663406956 1 6.864530650748e+02 -2.861984082333e+03 8.635821693972e+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. 8534 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818843. 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= 3.64D+01 1.03D+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= 1.21D+00 1.62D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.09D-02 1.09D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.67D-05 5.39D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 3.52D-08 1.64D-05. 47 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 2.22D-11 3.46D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 1.42D-14 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 470 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 81.747 -1.454 73.000 -0.652 0.904 72.889 91.832 -1.411 86.064 -1.394 0.667 88.169 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4354.600S Tue Aug 1 12:26:24 2023 -19.30246 -19.29100 -19.28624 -19.28599 -19.28060 -19.27040 -19.26926 -19.26662 -19.26056 -1.21089 -1.18372 -1.17844 -1.17258 -1.16512 -1.16109 -1.15501 -1.14993 -1.14453 -0.71676 -0.70763 -0.70628 -0.70114 -0.69717 -0.69268 -0.68502 -0.68460 -0.67941 -0.67421 -0.58868 -0.58531 -0.57511 -0.55293 -0.54614 -0.54491 -0.52908 -0.52074 -0.50942 -0.48998 -0.48644 -0.48247 -0.47846 -0.46823 -0.46530 -0.46067 -0.45495 -0.14175 -0.10784 -0.10175 -0.08338 -0.07502 -0.07006 -0.06195 -0.03439 -0.02220 -0.01446 -0.00839 -0.00395 -0.00258 0.00503 0.00673 0.01324 0.01788 0.02813 0.03404 0.04058 0.05193 0.05728 0.06365 0.07187 0.07469 0.08093 0.08480 0.09287 0.10239 0.10983 0.11194 0.11616 0.11786 0.12601 0.12943 0.13227 0.13598 0.14434 0.14936 0.15603 0.16251 0.16890 0.17235 0.19105 0.19719 0.20154 0.21682 0.22763 0.25267 0.27291 0.28801 0.29484 0.31800 0.32620 0.33595 0.37778 0.38366 0.39169 0.39581 0.40379 0.40911 0.42024 0.42567 0.43337 0.44526 0.45230 0.45589 0.47032 0.47436 0.48994 0.49710 0.50239 0.52050 0.54597 0.77118 0.77638 0.78899 0.79907 0.83449 0.84760 0.85261 0.86273 0.86712 0.87685 0.88855 0.90097 0.90501 0.90712 0.91373 0.91801 0.92112 0.93006 0.93314 0.94195 0.95049 0.96016 0.96549 0.97386 0.98013 0.99009 1.01357 1.07614 1.10012 1.10845 1.12496 1.13320 1.13371 1.14429 1.15346 1.15620 1.17811 1.19049 1.19715 1.21694 1.22260 1.23938 1.25974 1.27090 1.28221 1.30202 1.31054 1.31542 1.32877 1.35191 1.36966 1.37556 1.39785 1.43310 1.43914 1.44254 1.44743 1.47299 1.47726 1.49955 1.51694 1.52969 1.53965 1.57604 1.57822 1.61790 1.63049 1.64168 1.66467 1.68819 1.72061 1.74661 1.78041 1.87071 1.88034 1.88635 1.88891 1.89203 1.90179 1.90706 2.01966 2.06384 2.07907 2.10371 2.12492 2.14960 2.15311 2.17303 2.18642 2.20885 2.21479 2.23514 2.26804 2.31978 2.32512 2.34031 2.38875 2.40774 2.42658 2.43518 2.49099 2.49806 2.51046 2.53075 2.55108 2.57104 2.60890 2.63717 2.65140 2.69624 2.69763 2.73521 2.91976 2.93937 2.94422 2.95392 2.97054 2.97575 2.98295 2.99013 2.99955 3.00395 3.00789 3.01719 3.01970 3.03487 3.04944 3.12616 3.13951 3.14459 3.15043 3.16055 3.17067 3.17302 3.17789 3.19755 3.20607 3.21547 3.47027 3.53988 3.55785 3.56800 3.57229 3.57768 3.58789 3.60008 3.60357 3.69056 3.72573 3.73866 3.76493 3.76514 3.76994 3.77811 3.78594 3.79796 3.80375 4.81947 4.82984 4.83583 4.83946 4.86402 4.88792 4.90522 4.91311 4.98535 5.17921 5.23858 5.24885 5.26343 5.29569 5.30886 5.32647 5.34247 5.49729 5.50611 5.50799 5.52068 5.52110 5.53815 5.54453 5.55353 5.58976 5.75456 49.72383 49.74090 49.74482 49.75744 49.76456 49.77412 49.78506 49.79131 49.80923 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 -0.699058 0.413639 0.319917 0.483817 0.359510 0.361759 -0.709368 0.324570 -0.614553 0.393236 0.376963 0.499471 -0.674742 0.335049 -0.660603 0.319002 -0.663012 0.319752 -0.696311 0.318538 0.388440 -0.643885 0.330793 0.334785 -0.613275 0.340084 0.393952 0.361530 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 0.034498 -0.007835 0.761970 0.019817 0.019930 0.018498 0.010667 0.021693 0.120762 1.00000 -4.89274903e-01 -1.43452691e+00 6.58172024e-01 8.17470401e+01 -1.45353774e+00 7.30004061e+01 -6.51975825e-01 9.04196580e-01 7.28888322e+01 -2.8944 0.0011 0.0015 0.0015 2.1802 4.3742 44.4693 45.6476 51.9675 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 44.4691 45.6473 51.9669 63.5026 72.2353 87.0190 90.1012 101.1573 105.0977 158.6339 174.8440 183.6890 188.5885 197.5079 213.1264 221.2577 223.3978 248.9734 260.0716 270.0911 279.0023 300.7582 325.8349 343.9376 385.2800 401.4283 409.0757 450.3788 456.2765 469.0394 474.6583 478.5756 536.9157 564.5210 579.0600 615.9922 616.4947 644.7947 682.9197 735.5334 772.3600 813.5821 839.7788 869.6303 911.3444 942.6593 966.8158 1061.5001 1403.2919 1574.7570 1616.0452 1631.7037 1648.0213 1649.1037 1662.5424 1677.1906 1682.5673 1734.8442 1769.6916 1816.0747 2983.5689 3274.4537 3313.0648 3379.4648 3398.4133 3422.0164 3495.1006 3588.2036 3610.0070 3637.9612 3710.1628 3843.8014 3846.5585 3849.4556 3852.5714 3879.4132 3885.2664 3889.0130 5.0829 5.1212 6.0437 5.5545 5.5115 5.9523 6.1717 6.0126 5.7935 3.7101 4.0983 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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:.0976,-2.5818,-.947;.4677,-2.619,-.0266;-.1067,-3.4883,-1.2043;1.8956,.3304,-1.2553;1.4945,-1.7317,-1.8191;-1.8768,-.0397,.9234;-1.8991,-.7089,-.7603;-2.7383,-.9942,-1.1405;1.5823,1.1474,-.7496;1.5202,.9301,.2154;-1.2605,-1.4502,-.8887;.5769,1.4415,-1.0994;2.1752,-1.0423,-1.9435;2.6474,-1.2024,-2.7663;1.0631,-2.3315,1.52;1.6909,-2.8918,1.9873;-1.6732,.4674,1.74;-2.167,.0503,2.4556;1.064,.473,1.8111;1.4699,.9932,2.515;.0861,.5494,1.9168;-1.6521,3.0657,.6163;-1.9174,2.3812,1.2505;-2.1983,3.8445,.7616;-.6721,1.7248,-1.4633;-1.214,.9134,-1.4175;-1.0807,2.364,-.8292;1.253,-1.408,1.7651; 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/ CONF19 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 45 623.3112352662 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) -0.0257943615 0.000000 0.992672 0.000000 0.964300 1.572540 0.000000 3.436385 3.499626 4.312195 0.000000 1.853231 2.248217 2.455146 2.175071 0.000000 3.722731 3.612743 4.421916 4.372119 4.663646 0.000000 2.743984 3.128670 3.336905 3.965551 3.699124 1.811960 0.000000 3.255840 3.762897 3.626311 4.820893 4.349787 2.431611 0.964412 0.000000 4.018662 3.993756 4.954736 1.010642 3.072526 4.021632 3.945396 4.837996 0.000000 3.963356 3.709751 4.917866 1.632025 3.350349 3.603042 3.915404 4.865811 0.991043 0.000000 1.768695 2.257379 2.363209 3.642248 2.921397 2.377567 0.986837 1.566976 3.853283 3.823206 0.000000 4.054563 4.201184 4.978099 1.731462 3.380644 3.508055 3.296942 4.113908 1.104413 1.697069 3.432485 0.000000 2.771148 3.012581 3.425871 1.560828 0.976753 5.063926 4.255736 4.978908 2.563559 2.996721 3.617016 3.071887 0.000000 3.422537 3.776668 3.905173 2.279816 1.583177 5.952635 4.993796 5.629541 3.274578 3.835139 4.342574 3.749054 0.962036 0.000000 2.661011 1.682056 3.182644 3.934624 3.419898 3.775121 4.075262 4.828866 4.186051 3.542473 3.460865 4.618788 3.859366 4.707139 0.000000 3.353250 2.371975 3.711299 4.575880 3.984081 4.689836 5.020184 5.744707 4.880242 4.216115 4.365718 5.435595 4.371035 5.134697 0.962441 0.000000 4.433188 4.150916 5.174057 4.661275 5.247602 0.982632 2.772468 3.401201 4.154349 3.568833 3.279862 3.751553 5.536954 6.462370 3.920392 4.760457 0.000000 4.861427 4.497533 5.491942 5.509450 5.903758 1.562015 3.315145 3.788039 5.053063 4.403177 3.775862 4.701285 6.276959 7.212130 4.120873 4.874215 0.964253 0.000000 4.227575 3.645928 5.114257 3.180434 4.268999 3.114402 4.097492 5.032112 2.698295 1.721533 4.048520 3.105925 4.198607 5.125103 2.819489 3.427141 2.738113 3.321604 0.000000 5.162260 4.529006 6.033543 3.851781 5.119597 3.847196 4.997556 5.917896 3.270208 2.301106 5.001009 3.750055 4.951720 5.839474 3.494103 3.926847 3.279639 3.757563 0.964814 0.000000 4.243247 3.736390 5.107011 3.658493 4.598190 2.277510 3.562496 4.439233 3.115388 2.257537 3.698909 3.183433 4.669005 5.617804 3.067754 3.797567 1.770054 2.369751 0.986537 1.571542 0.000000 6.115515 6.101035 6.975565 4.855052 6.232736 3.128678 4.025413 4.555054 4.000878 3.845163 4.776153 3.248110 6.170663 6.938594 6.108939 6.967565 2.831009 3.569438 3.940501 4.200935 3.323393 0.000000 5.789735 5.685250 6.614907 5.002492 6.162777 2.443308 3.686878 4.217137 4.215563 3.872311 4.437079 3.553468 6.218729 7.057958 5.582651 6.431730 1.990488 2.635830 3.583956 3.872935 2.795326 0.970171 0.000000 7.034763 7.036026 7.874676 5.759995 7.168722 3.900893 4.810376 5.227082 4.883769 4.756002 5.624675 4.115789 7.094133 7.835685 7.025325 7.874366 3.555016 4.155322 4.807465 4.965932 4.172673 0.962277 1.568182 0.000000 4.405217 4.715057 5.250128 2.929359 4.094882 3.203317 2.814759 3.430161 2.434167 2.873289 3.279799 1.331421 3.999388 4.613612 5.325878 6.229213 3.583935 4.516210 3.911940 4.577203 3.658085 2.661385 3.057230 3.431114 0.000000 3.762727 4.152149 4.543893 3.167938 3.807015 2.612974 1.879732 2.457472 2.884389 3.184672 2.422508 1.893947 3.948177 4.604966 4.933924 5.874517 3.221772 4.080917 3.975821 4.761747 3.597233 2.993407 3.125348 3.782687 0.976745 0.000000 5.085566 5.279353 5.944680 3.629803 4.938184 3.079524 3.180818 3.757909 2.928774 3.148275 3.818900 1.916104 4.842050 5.510859 5.671182 6.575489 3.247965 4.162110 3.891924 4.423629 3.492101 1.705398 2.241859 2.443723 0.988692 1.570992 0.000000 3.172968 2.300688 3.872216 3.543683 3.606830 3.518062 4.099079 4.954233 3.600249 2.817771 3.655357 4.096592 3.838947 4.745464 0.974094 1.562878 3.475710 3.781524 1.891004 2.524924 2.283863 5.456559 4.967396 6.364584 4.893178 4.647982 5.138527 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3742,-.2207,1.367;-2.4019,-.924,.6671;-3.0645,-.4329,2.006;-1.0078,1.7701,-1.0781;-2.6071,1.2869,.3147;1.1613,-1.3511,1.0825;.2605,-.1812,2.1327;.3897,-.2129,3.0879;-.0626,1.5816,-1.3821;.001,.6407,-1.6866;-.7136,-.1935,1.9754;.6362,1.7158,-.5375;-2.4301,1.876,-.4441;-2.9897,2.6561,-.382;-2.1477,-1.9687,-.6265;-2.8389,-2.4233,-1.1183;1.6456,-1.7874,.3472;1.7204,-2.7202,.5796;.2134,-1.0579,-1.8696;.5767,-1.3331,-2.72;.8177,-1.3992,-1.1684;3.521,.2653,-.1854;3.2379,-.6423,.0078;4.4805,.3052,-.1244;1.4523,1.7875,.512;1.0846,1.2557,1.2442;2.3301,1.3872,.2957;-1.4385,-1.7429,-1.255; 0.8929234 0.5845657 0.5346556 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= 2.30D-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= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.663406956381 -688.663406956 1 6.864530673463e+02 -2.861984083872e+03 8.635821686646e+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. PT55.200S Tue Aug 1 12:26:32 2023 -19.30246 -19.29100 -19.28624 -19.28599 -19.28060 -19.27040 -19.26926 -19.26662 -19.26056 -1.21089 -1.18372 -1.17844 -1.17258 -1.16512 -1.16109 -1.15501 -1.14993 -1.14453 -0.71676 -0.70763 -0.70628 -0.70114 -0.69717 -0.69268 -0.68502 -0.68460 -0.67941 -0.67421 -0.58868 -0.58531 -0.57511 -0.55293 -0.54614 -0.54491 -0.52908 -0.52074 -0.50942 -0.48998 -0.48644 -0.48247 -0.47846 -0.46823 -0.46530 -0.46067 -0.45495 -0.14175 -0.10784 -0.10175 -0.08338 -0.07502 -0.07006 -0.06195 -0.03439 -0.02220 -0.01446 -0.00839 -0.00395 -0.00258 0.00503 0.00673 0.01324 0.01788 0.02813 0.03404 0.04058 0.05193 0.05728 0.06365 0.07187 0.07469 0.08093 0.08480 0.09287 0.10239 0.10983 0.11194 0.11616 0.11786 0.12601 0.12943 0.13227 0.13598 0.14434 0.14936 0.15603 0.16251 0.16890 0.17235 0.19105 0.19719 0.20154 0.21682 0.22763 0.25267 0.27291 0.28801 0.29484 0.31800 0.32620 0.33595 0.37778 0.38366 0.39169 0.39581 0.40379 0.40911 0.42024 0.42567 0.43337 0.44526 0.45230 0.45589 0.47032 0.47436 0.48994 0.49710 0.50239 0.52050 0.54597 0.77118 0.77638 0.78899 0.79907 0.83449 0.84760 0.85261 0.86273 0.86712 0.87685 0.88855 0.90097 0.90501 0.90712 0.91373 0.91801 0.92112 0.93006 0.93314 0.94195 0.95049 0.96016 0.96549 0.97386 0.98013 0.99009 1.01357 1.07614 1.10012 1.10845 1.12496 1.13320 1.13371 1.14429 1.15346 1.15620 1.17811 1.19049 1.19715 1.21694 1.22260 1.23938 1.25974 1.27090 1.28221 1.30202 1.31054 1.31542 1.32877 1.35191 1.36966 1.37556 1.39785 1.43310 1.43914 1.44254 1.44743 1.47299 1.47726 1.49955 1.51694 1.52969 1.53965 1.57604 1.57822 1.61790 1.63049 1.64168 1.66467 1.68819 1.72061 1.74661 1.78041 1.87071 1.88034 1.88635 1.88891 1.89203 1.90179 1.90706 2.01966 2.06384 2.07907 2.10371 2.12492 2.14960 2.15311 2.17303 2.18642 2.20885 2.21479 2.23514 2.26804 2.31978 2.32512 2.34031 2.38875 2.40774 2.42658 2.43518 2.49099 2.49806 2.51046 2.53075 2.55108 2.57104 2.60890 2.63717 2.65140 2.69624 2.69763 2.73521 2.91976 2.93937 2.94422 2.95392 2.97054 2.97575 2.98295 2.99013 2.99955 3.00395 3.00789 3.01719 3.01970 3.03487 3.04944 3.12616 3.13951 3.14459 3.15043 3.16055 3.17067 3.17302 3.17789 3.19755 3.20607 3.21547 3.47027 3.53988 3.55785 3.56800 3.57229 3.57768 3.58789 3.60008 3.60357 3.69056 3.72573 3.73866 3.76493 3.76514 3.76994 3.77811 3.78594 3.79796 3.80375 4.81947 4.82984 4.83583 4.83946 4.86402 4.88792 4.90522 4.91311 4.98535 5.17921 5.23858 5.24885 5.26343 5.29569 5.30886 5.32647 5.34247 5.49729 5.50611 5.50799 5.52068 5.52110 5.53815 5.54453 5.55353 5.58976 5.75456 49.72383 49.74090 49.74482 49.75744 49.76456 49.77412 49.78506 49.79131 49.80923 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 -0.699058 0.413639 0.319917 0.483816 0.359510 0.361759 -0.709368 0.324570 -0.614553 0.393236 0.376963 0.499471 -0.674742 0.335049 -0.660603 0.319002 -0.663012 0.319752 -0.696311 0.318538 0.388440 -0.643886 0.330793 0.334785 -0.613275 0.340084 0.393952 0.361530 1.00000 -1.2436 -3.6462 1.6729 4.2000 -18.1075 -42.8272 -36.4633 -7.6366 -2.0574 3.4125 14.3585 -10.3612 -3.9973 -7.6366 -2.0574 3.4125 13.7893 -21.3730 21.5731 -24.7639 -7.5499 16.9742 -10.7745 -26.7509 -11.0761 -5.5270 -696.3512 -626.1600 -355.4445 -1.7262 -41.7990 -108.1877 0.7656 -27.5418 38.5705 -203.9495 -279.0828 -197.8696 11.6403 33.0495 7.1935 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-169 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF19 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.663407 RMSD=1.397e-09 Dipole=-0.6784512,-1.2557692,0.8325842 Quadrupole=-0.2476712,1.6885071,-1.4408359,-7.040364,-2.0363893,8.7103572 PG=C01 [X(H19O9)] 0 0.0976284137 -2.5817796309 -0.9469616449 0 0.4677275131 -2.6189576107 -0.0266128487 0 -0.1067473457 -3.4883480975 -1.2043316768 0 1.8956454514 0.3304010943 -1.2553170523 0 1.4944658702 -1.7316703565 -1.8191001473 0 -1.8768489899 -0.039734624 0.9233778761 0 -1.899135865 -0.7089342533 -0.7603304542 0 -2.7382942601 -0.9941505271 -1.1405342191 0 1.5822696375 1.1473657172 -0.7495877542 0 1.5202075203 0.9301250406 0.2153578663 0 -1.260460027 -1.4501978206 -0.8886608376 0 0.5768654039 1.4414732692 -1.0994318574 0 2.1752015178 -1.0423452458 -1.9435028604 0 2.6473651842 -1.2023986363 -2.7662775605 0 1.063131986 -2.3314672964 1.5200460381 0 1.6908731457 -2.8917581309 1.9872793985 0 -1.6731957388 0.4673877822 1.7400282785 0 -2.1669757922 0.0502957081 2.4555701073 0 1.0639876947 0.4729537863 1.8111438115 0 1.4698783536 0.9931807451 2.5150492633 0 0.0861029547 0.5493545376 1.9167783854 0 -1.6521459474 3.0657135466 0.616252376 0 -1.9174475049 2.3812294991 1.2505460439 0 -2.19832488 3.8445215176 0.7615891907 0 -0.6721318526 1.7248198677 -1.4633024362 0 -1.2139546863 0.9134258448 -1.4174959773 0 -1.0806555301 2.3640033879 -0.8292171819 0 1.2530320508 -1.4080128154 1.7650559274 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:.0976,-2.5818,-.947;.4677,-2.619,-.0266;-.1067,-3.4883,-1.2043;1.8956,.3304,-1.2553;1.4945,-1.7317,-1.8191;-1.8768,-.0397,.9234;-1.8991,-.7089,-.7603;-2.7383,-.9942,-1.1405;1.5823,1.1474,-.7496;1.5202,.9301,.2154;-1.2605,-1.4502,-.8887;.5769,1.4415,-1.0994;2.1752,-1.0423,-1.9435;2.6474,-1.2024,-2.7663;1.0631,-2.3315,1.52;1.6909,-2.8918,1.9873;-1.6732,.4674,1.74;-2.167,.0503,2.4556;1.064,.473,1.8111;1.4699,.9932,2.515;.0861,.5494,1.9168;-1.6521,3.0657,.6163;-1.9174,2.3812,1.2505;-2.1983,3.8445,.7616;-.6721,1.7248,-1.4633;-1.214,.9134,-1.4175;-1.0807,2.364,-.8292;1.253,-1.408,1.7651; 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/ CONF19 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 45 623.3112352662 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) -0.0257943615 0.000000 0.992672 0.000000 0.964300 1.572540 0.000000 3.436385 3.499626 4.312195 0.000000 1.853231 2.248217 2.455146 2.175071 0.000000 3.722731 3.612743 4.421916 4.372119 4.663646 0.000000 2.743984 3.128670 3.336905 3.965551 3.699124 1.811960 0.000000 3.255840 3.762897 3.626311 4.820893 4.349787 2.431611 0.964412 0.000000 4.018662 3.993756 4.954736 1.010642 3.072526 4.021632 3.945396 4.837996 0.000000 3.963356 3.709751 4.917866 1.632025 3.350349 3.603042 3.915404 4.865811 0.991043 0.000000 1.768695 2.257379 2.363209 3.642248 2.921397 2.377567 0.986837 1.566976 3.853283 3.823206 0.000000 4.054563 4.201184 4.978099 1.731462 3.380644 3.508055 3.296942 4.113908 1.104413 1.697069 3.432485 0.000000 2.771148 3.012581 3.425871 1.560828 0.976753 5.063926 4.255736 4.978908 2.563559 2.996721 3.617016 3.071887 0.000000 3.422537 3.776668 3.905173 2.279816 1.583177 5.952635 4.993796 5.629541 3.274578 3.835139 4.342574 3.749054 0.962036 0.000000 2.661011 1.682056 3.182644 3.934624 3.419898 3.775121 4.075262 4.828866 4.186051 3.542473 3.460865 4.618788 3.859366 4.707139 0.000000 3.353250 2.371975 3.711299 4.575880 3.984081 4.689836 5.020184 5.744707 4.880242 4.216115 4.365718 5.435595 4.371035 5.134697 0.962441 0.000000 4.433188 4.150916 5.174057 4.661275 5.247602 0.982632 2.772468 3.401201 4.154349 3.568833 3.279862 3.751553 5.536954 6.462370 3.920392 4.760457 0.000000 4.861427 4.497533 5.491942 5.509450 5.903758 1.562015 3.315145 3.788039 5.053063 4.403177 3.775862 4.701285 6.276959 7.212130 4.120873 4.874215 0.964253 0.000000 4.227575 3.645928 5.114257 3.180434 4.268999 3.114402 4.097492 5.032112 2.698295 1.721533 4.048520 3.105925 4.198607 5.125103 2.819489 3.427141 2.738113 3.321604 0.000000 5.162260 4.529006 6.033543 3.851781 5.119597 3.847196 4.997556 5.917896 3.270208 2.301106 5.001009 3.750055 4.951720 5.839474 3.494103 3.926847 3.279639 3.757563 0.964814 0.000000 4.243247 3.736390 5.107011 3.658493 4.598190 2.277510 3.562496 4.439233 3.115388 2.257537 3.698909 3.183433 4.669005 5.617804 3.067754 3.797567 1.770054 2.369751 0.986537 1.571542 0.000000 6.115515 6.101035 6.975565 4.855052 6.232736 3.128678 4.025413 4.555054 4.000878 3.845163 4.776153 3.248110 6.170663 6.938594 6.108939 6.967565 2.831009 3.569438 3.940501 4.200935 3.323393 0.000000 5.789735 5.685250 6.614907 5.002492 6.162777 2.443308 3.686878 4.217137 4.215563 3.872311 4.437079 3.553468 6.218729 7.057958 5.582651 6.431730 1.990488 2.635830 3.583956 3.872935 2.795326 0.970171 0.000000 7.034763 7.036026 7.874676 5.759995 7.168722 3.900893 4.810376 5.227082 4.883769 4.756002 5.624675 4.115789 7.094133 7.835685 7.025325 7.874366 3.555016 4.155322 4.807465 4.965932 4.172673 0.962277 1.568182 0.000000 4.405217 4.715057 5.250128 2.929359 4.094882 3.203317 2.814759 3.430161 2.434167 2.873289 3.279799 1.331421 3.999388 4.613612 5.325878 6.229213 3.583935 4.516210 3.911940 4.577203 3.658085 2.661385 3.057230 3.431114 0.000000 3.762727 4.152149 4.543893 3.167938 3.807015 2.612974 1.879732 2.457472 2.884389 3.184672 2.422508 1.893947 3.948177 4.604966 4.933924 5.874517 3.221772 4.080917 3.975821 4.761747 3.597233 2.993407 3.125348 3.782687 0.976745 0.000000 5.085566 5.279353 5.944680 3.629803 4.938184 3.079524 3.180818 3.757909 2.928774 3.148275 3.818900 1.916104 4.842050 5.510859 5.671182 6.575489 3.247965 4.162110 3.891924 4.423629 3.492101 1.705398 2.241859 2.443723 0.988692 1.570992 0.000000 3.172968 2.300688 3.872216 3.543683 3.606830 3.518062 4.099079 4.954233 3.600249 2.817771 3.655357 4.096592 3.838947 4.745464 0.974094 1.562878 3.475710 3.781524 1.891004 2.524924 2.283863 5.456559 4.967396 6.364584 4.893178 4.647982 5.138527 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3742,-.2207,1.367;-2.4019,-.924,.6671;-3.0645,-.4329,2.006;-1.0078,1.7701,-1.0781;-2.6071,1.2869,.3147;1.1613,-1.3511,1.0825;.2605,-.1812,2.1327;.3897,-.2129,3.0879;-.0626,1.5816,-1.3821;.001,.6407,-1.6866;-.7136,-.1935,1.9754;.6362,1.7158,-.5375;-2.4301,1.876,-.4441;-2.9897,2.6561,-.382;-2.1477,-1.9687,-.6265;-2.8389,-2.4233,-1.1183;1.6456,-1.7874,.3472;1.7204,-2.7202,.5796;.2134,-1.0579,-1.8696;.5767,-1.3331,-2.72;.8177,-1.3992,-1.1684;3.521,.2653,-.1854;3.2379,-.6423,.0078;4.4805,.3052,-.1244;1.4523,1.7875,.512;1.0846,1.2557,1.2442;2.3301,1.3872,.2957;-1.4385,-1.7429,-1.255; 0.8929234 0.5845657 0.5346556 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= 2.30D-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= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.663406956381 -688.663406956 1 6.864530673463e+02 -2.861984083872e+03 8.635821686646e+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. PT1512.300S Tue Aug 1 12:30:07 2023 -19.30246 -19.29100 -19.28624 -19.28599 -19.28060 -19.27040 -19.26926 -19.26662 -19.26056 -1.21089 -1.18372 -1.17844 -1.17258 -1.16512 -1.16109 -1.15501 -1.14993 -1.14453 -0.71676 -0.70763 -0.70628 -0.70114 -0.69717 -0.69268 -0.68502 -0.68460 -0.67941 -0.67421 -0.58868 -0.58531 -0.57511 -0.55293 -0.54614 -0.54491 -0.52908 -0.52074 -0.50942 -0.48998 -0.48644 -0.48247 -0.47846 -0.46823 -0.46530 -0.46067 -0.45495 -0.14175 -0.10784 -0.10175 -0.08338 -0.07502 -0.07006 -0.06195 -0.03439 -0.02220 -0.01446 -0.00839 -0.00395 -0.00258 0.00503 0.00673 0.01324 0.01788 0.02813 0.03404 0.04058 0.05193 0.05728 0.06365 0.07187 0.07469 0.08093 0.08480 0.09287 0.10239 0.10983 0.11194 0.11616 0.11786 0.12601 0.12943 0.13227 0.13598 0.14434 0.14936 0.15603 0.16251 0.16890 0.17235 0.19105 0.19719 0.20154 0.21682 0.22763 0.25267 0.27291 0.28801 0.29484 0.31800 0.32620 0.33595 0.37778 0.38366 0.39169 0.39581 0.40379 0.40911 0.42024 0.42567 0.43337 0.44526 0.45230 0.45589 0.47032 0.47436 0.48994 0.49710 0.50239 0.52050 0.54597 0.77118 0.77638 0.78899 0.79907 0.83449 0.84760 0.85261 0.86273 0.86712 0.87685 0.88855 0.90097 0.90501 0.90712 0.91373 0.91801 0.92112 0.93006 0.93314 0.94195 0.95049 0.96016 0.96549 0.97386 0.98013 0.99009 1.01357 1.07614 1.10012 1.10845 1.12496 1.13320 1.13371 1.14429 1.15346 1.15620 1.17811 1.19049 1.19715 1.21694 1.22260 1.23938 1.25974 1.27090 1.28221 1.30202 1.31054 1.31542 1.32877 1.35191 1.36966 1.37556 1.39785 1.43310 1.43914 1.44254 1.44743 1.47299 1.47726 1.49955 1.51694 1.52969 1.53965 1.57604 1.57822 1.61790 1.63049 1.64168 1.66467 1.68819 1.72061 1.74661 1.78041 1.87071 1.88034 1.88635 1.88891 1.89203 1.90179 1.90706 2.01966 2.06384 2.07907 2.10371 2.12492 2.14960 2.15311 2.17303 2.18642 2.20885 2.21479 2.23514 2.26804 2.31978 2.32512 2.34031 2.38875 2.40774 2.42658 2.43518 2.49099 2.49806 2.51046 2.53075 2.55108 2.57104 2.60890 2.63717 2.65140 2.69624 2.69763 2.73521 2.91976 2.93937 2.94422 2.95392 2.97054 2.97575 2.98295 2.99013 2.99955 3.00395 3.00789 3.01719 3.01970 3.03487 3.04944 3.12616 3.13951 3.14459 3.15043 3.16055 3.17067 3.17302 3.17789 3.19755 3.20607 3.21547 3.47027 3.53988 3.55785 3.56800 3.57229 3.57768 3.58789 3.60008 3.60357 3.69056 3.72573 3.73866 3.76493 3.76514 3.76994 3.77811 3.78594 3.79796 3.80375 4.81947 4.82984 4.83583 4.83946 4.86402 4.88792 4.90522 4.91311 4.98535 5.17921 5.23858 5.24885 5.26343 5.29569 5.30886 5.32647 5.34247 5.49729 5.50611 5.50799 5.52068 5.52110 5.53815 5.54453 5.55353 5.58976 5.75456 49.72383 49.74090 49.74482 49.75744 49.76456 49.77412 49.78506 49.79131 49.80923 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 -0.699058 0.413639 0.319917 0.483816 0.359510 0.361759 -0.709368 0.324570 -0.614553 0.393236 0.376963 0.499471 -0.674742 0.335049 -0.660603 0.319002 -0.663012 0.319752 -0.696311 0.318538 0.388440 -0.643886 0.330793 0.334785 -0.613275 0.340084 0.393952 0.361530 1.00000 -1.2436 -3.6462 1.6729 4.2000 -18.1075 -42.8272 -36.4633 -7.6366 -2.0574 3.4125 14.3585 -10.3612 -3.9973 -7.6366 -2.0574 3.4125 13.7893 -21.3730 21.5731 -24.7639 -7.5499 16.9742 -10.7745 -26.7509 -11.0761 -5.5270 -696.3512 -626.1600 -355.4445 -1.7262 -41.7990 -108.1877 0.7656 -27.5418 38.5705 -203.9495 -279.0828 -197.8696 11.6403 33.0495 7.1935 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-169 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF19 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.663407 RMSD=1.397e-09 Dipole=-0.6784512,-1.2557692,0.8325842 Quadrupole=-0.2476712,1.6885071,-1.4408359,-7.040364,-2.0363893,8.7103572 PG=C01 [X(H19O9)] 0 0.0976284137 -2.5817796309 -0.9469616449 0 0.4677275131 -2.6189576107 -0.0266128487 0 -0.1067473457 -3.4883480975 -1.2043316768 0 1.8956454514 0.3304010943 -1.2553170523 0 1.4944658702 -1.7316703565 -1.8191001473 0 -1.8768489899 -0.039734624 0.9233778761 0 -1.899135865 -0.7089342533 -0.7603304542 0 -2.7382942601 -0.9941505271 -1.1405342191 0 1.5822696375 1.1473657172 -0.7495877542 0 1.5202075203 0.9301250406 0.2153578663 0 -1.260460027 -1.4501978206 -0.8886608376 0 0.5768654039 1.4414732692 -1.0994318574 0 2.1752015178 -1.0423452458 -1.9435028604 0 2.6473651842 -1.2023986363 -2.7662775605 0 1.063131986 -2.3314672964 1.5200460381 0 1.6908731457 -2.8917581309 1.9872793985 0 -1.6731957388 0.4673877822 1.7400282785 0 -2.1669757922 0.0502957081 2.4555701073 0 1.0639876947 0.4729537863 1.8111438115 0 1.4698783536 0.9931807451 2.5150492633 0 0.0861029547 0.5493545376 1.9167783854 0 -1.6521459474 3.0657135466 0.616252376 0 -1.9174475049 2.3812294991 1.2505460439 0 -2.19832488 3.8445215176 0.7615891907 0 -0.6721318526 1.7248198677 -1.4633024362 0 -1.2139546863 0.9134258448 -1.4174959773 0 -1.0806555301 2.3640033879 -0.8292171819 0 1.2530320508 -1.4080128154 1.7650559274 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:.0976,-2.5818,-.947;.4677,-2.619,-.0266;-.1067,-3.4883,-1.2043;1.8956,.3304,-1.2553;1.4945,-1.7317,-1.8191;-1.8768,-.0397,.9234;-1.8991,-.7089,-.7603;-2.7383,-.9942,-1.1405;1.5823,1.1474,-.7496;1.5202,.9301,.2154;-1.2605,-1.4502,-.8887;.5769,1.4415,-1.0994;2.1752,-1.0423,-1.9435;2.6474,-1.2024,-2.7663;1.0631,-2.3315,1.52;1.6909,-2.8918,1.9873;-1.6732,.4674,1.74;-2.167,.0503,2.4556;1.064,.473,1.8111;1.4699,.9932,2.515;.0861,.5494,1.9168;-1.6521,3.0657,.6163;-1.9174,2.3812,1.2505;-2.1983,3.8445,.7616;-.6721,1.7248,-1.4633;-1.214,.9134,-1.4175;-1.0807,2.364,-.8292;1.253,-1.408,1.7651; 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/ CONF19 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 45 623.3112352662 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) -0.0257943615 0.000000 0.992672 0.000000 0.964300 1.572540 0.000000 3.436385 3.499626 4.312195 0.000000 1.853231 2.248217 2.455146 2.175071 0.000000 3.722731 3.612743 4.421916 4.372119 4.663646 0.000000 2.743984 3.128670 3.336905 3.965551 3.699124 1.811960 0.000000 3.255840 3.762897 3.626311 4.820893 4.349787 2.431611 0.964412 0.000000 4.018662 3.993756 4.954736 1.010642 3.072526 4.021632 3.945396 4.837996 0.000000 3.963356 3.709751 4.917866 1.632025 3.350349 3.603042 3.915404 4.865811 0.991043 0.000000 1.768695 2.257379 2.363209 3.642248 2.921397 2.377567 0.986837 1.566976 3.853283 3.823206 0.000000 4.054563 4.201184 4.978099 1.731462 3.380644 3.508055 3.296942 4.113908 1.104413 1.697069 3.432485 0.000000 2.771148 3.012581 3.425871 1.560828 0.976753 5.063926 4.255736 4.978908 2.563559 2.996721 3.617016 3.071887 0.000000 3.422537 3.776668 3.905173 2.279816 1.583177 5.952635 4.993796 5.629541 3.274578 3.835139 4.342574 3.749054 0.962036 0.000000 2.661011 1.682056 3.182644 3.934624 3.419898 3.775121 4.075262 4.828866 4.186051 3.542473 3.460865 4.618788 3.859366 4.707139 0.000000 3.353250 2.371975 3.711299 4.575880 3.984081 4.689836 5.020184 5.744707 4.880242 4.216115 4.365718 5.435595 4.371035 5.134697 0.962441 0.000000 4.433188 4.150916 5.174057 4.661275 5.247602 0.982632 2.772468 3.401201 4.154349 3.568833 3.279862 3.751553 5.536954 6.462370 3.920392 4.760457 0.000000 4.861427 4.497533 5.491942 5.509450 5.903758 1.562015 3.315145 3.788039 5.053063 4.403177 3.775862 4.701285 6.276959 7.212130 4.120873 4.874215 0.964253 0.000000 4.227575 3.645928 5.114257 3.180434 4.268999 3.114402 4.097492 5.032112 2.698295 1.721533 4.048520 3.105925 4.198607 5.125103 2.819489 3.427141 2.738113 3.321604 0.000000 5.162260 4.529006 6.033543 3.851781 5.119597 3.847196 4.997556 5.917896 3.270208 2.301106 5.001009 3.750055 4.951720 5.839474 3.494103 3.926847 3.279639 3.757563 0.964814 0.000000 4.243247 3.736390 5.107011 3.658493 4.598190 2.277510 3.562496 4.439233 3.115388 2.257537 3.698909 3.183433 4.669005 5.617804 3.067754 3.797567 1.770054 2.369751 0.986537 1.571542 0.000000 6.115515 6.101035 6.975565 4.855052 6.232736 3.128678 4.025413 4.555054 4.000878 3.845163 4.776153 3.248110 6.170663 6.938594 6.108939 6.967565 2.831009 3.569438 3.940501 4.200935 3.323393 0.000000 5.789735 5.685250 6.614907 5.002492 6.162777 2.443308 3.686878 4.217137 4.215563 3.872311 4.437079 3.553468 6.218729 7.057958 5.582651 6.431730 1.990488 2.635830 3.583956 3.872935 2.795326 0.970171 0.000000 7.034763 7.036026 7.874676 5.759995 7.168722 3.900893 4.810376 5.227082 4.883769 4.756002 5.624675 4.115789 7.094133 7.835685 7.025325 7.874366 3.555016 4.155322 4.807465 4.965932 4.172673 0.962277 1.568182 0.000000 4.405217 4.715057 5.250128 2.929359 4.094882 3.203317 2.814759 3.430161 2.434167 2.873289 3.279799 1.331421 3.999388 4.613612 5.325878 6.229213 3.583935 4.516210 3.911940 4.577203 3.658085 2.661385 3.057230 3.431114 0.000000 3.762727 4.152149 4.543893 3.167938 3.807015 2.612974 1.879732 2.457472 2.884389 3.184672 2.422508 1.893947 3.948177 4.604966 4.933924 5.874517 3.221772 4.080917 3.975821 4.761747 3.597233 2.993407 3.125348 3.782687 0.976745 0.000000 5.085566 5.279353 5.944680 3.629803 4.938184 3.079524 3.180818 3.757909 2.928774 3.148275 3.818900 1.916104 4.842050 5.510859 5.671182 6.575489 3.247965 4.162110 3.891924 4.423629 3.492101 1.705398 2.241859 2.443723 0.988692 1.570992 0.000000 3.172968 2.300688 3.872216 3.543683 3.606830 3.518062 4.099079 4.954233 3.600249 2.817771 3.655357 4.096592 3.838947 4.745464 0.974094 1.562878 3.475710 3.781524 1.891004 2.524924 2.283863 5.456559 4.967396 6.364584 4.893178 4.647982 5.138527 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3742,-.2207,1.367;-2.4019,-.924,.6671;-3.0645,-.4329,2.006;-1.0078,1.7701,-1.0781;-2.6071,1.2869,.3147;1.1613,-1.3511,1.0825;.2605,-.1812,2.1327;.3897,-.2129,3.0879;-.0626,1.5816,-1.3821;.001,.6407,-1.6866;-.7136,-.1935,1.9754;.6362,1.7158,-.5375;-2.4301,1.876,-.4441;-2.9897,2.6561,-.382;-2.1477,-1.9687,-.6265;-2.8389,-2.4233,-1.1183;1.6456,-1.7874,.3472;1.7204,-2.7202,.5796;.2134,-1.0579,-1.8696;.5767,-1.3331,-2.72;.8177,-1.3992,-1.1684;3.521,.2653,-.1854;3.2379,-.6423,.0078;4.4805,.3052,-.1244;1.4523,1.7875,.512;1.0846,1.2557,1.2442;2.3301,1.3872,.2957;-1.4385,-1.7429,-1.255; 0.8929234 0.5845657 0.5346556 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 522 RedAO= T EigKep= 1.29D-04 NBF= 522 NBsUse= 522 1.00D-06 EigRej= -1.00D+00 NBFU= 522 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 576 576 576 576 576 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.671331028310 -688.689872768611 -0.018541740301 -688.689961489939 -0.000088721328 -688.690005873429 -0.000044383489 -688.690016392795 -0.000010519367 -688.690016515966 -0.000000123170 -688.690016555565 -0.000000039600 -688.690016557003 -0.000000001437 -688.690016557069 -0.000000000067 -688.690016557 9 6.863856110604e+02 -2.862026163791e+03 8.636650952689e+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. PT1360.800S Tue Aug 1 12:32:58 2023 -19.30298 -19.29007 -19.28496 -19.28461 -19.27949 -19.27040 -19.27006 -19.26606 -19.26043 -1.21029 -1.18191 -1.17676 -1.17096 -1.16351 -1.15990 -1.15396 -1.14834 -1.14344 -0.71605 -0.70649 -0.70512 -0.69934 -0.69518 -0.69094 -0.68404 -0.68351 -0.67787 -0.67314 -0.58864 -0.58448 -0.57466 -0.55291 -0.54585 -0.54459 -0.52920 -0.52101 -0.51050 -0.48956 -0.48573 -0.48175 -0.47791 -0.46943 -0.46639 -0.46096 -0.45569 -0.14204 -0.10848 -0.10246 -0.08460 -0.07549 -0.07095 -0.06238 -0.03533 -0.02281 -0.01451 -0.00882 -0.00476 -0.00427 0.00454 0.00611 0.01285 0.01677 0.02662 0.03232 0.03907 0.04840 0.05543 0.06197 0.06863 0.06904 0.07737 0.08166 0.08632 0.09881 0.10694 0.10935 0.11397 0.11486 0.12176 0.12582 0.12940 0.13324 0.14037 0.14515 0.15268 0.15809 0.16287 0.16544 0.18558 0.18969 0.19427 0.20963 0.21493 0.24274 0.26245 0.26647 0.28270 0.30167 0.30954 0.32349 0.34681 0.34866 0.36233 0.36843 0.37022 0.37301 0.38347 0.39413 0.39887 0.40518 0.41027 0.41572 0.42465 0.42847 0.43267 0.44671 0.45276 0.46074 0.46295 0.47842 0.48646 0.48943 0.50579 0.51001 0.51511 0.53641 0.54676 0.56214 0.57407 0.57670 0.61192 0.61912 0.64258 0.64424 0.65568 0.65883 0.66814 0.67311 0.67999 0.69939 0.70937 0.72176 0.72670 0.73173 0.73570 0.73996 0.75038 0.75476 0.76502 0.77988 0.78223 0.78754 0.79600 0.80223 0.80924 0.81376 0.81717 0.82153 0.83228 0.83805 0.84631 0.85756 0.86248 0.86892 0.87937 0.89251 0.89957 0.90549 0.91893 0.92502 0.93230 0.93945 0.94357 0.95658 0.96441 0.97102 0.98647 0.99091 0.99336 1.00747 1.02387 1.02564 1.03899 1.04056 1.04421 1.06159 1.06911 1.07702 1.09353 1.09841 1.10373 1.11256 1.11831 1.12035 1.13730 1.14030 1.15619 1.15959 1.16574 1.17762 1.18473 1.19281 1.20367 1.21678 1.23110 1.23996 1.26186 1.26648 1.27733 1.28453 1.31834 1.32312 1.33341 1.34798 1.36594 1.37206 1.38408 1.39557 1.40231 1.40609 1.42688 1.43333 1.43856 1.44608 1.46246 1.48569 1.50613 1.51269 1.52164 1.54695 1.55232 1.57181 1.58560 1.59078 1.61398 1.63363 1.64831 1.68011 1.69775 1.71374 1.73606 1.81105 1.83408 1.86587 1.91112 1.91402 1.95675 1.97614 2.02040 2.02894 2.05671 2.06833 2.08361 2.09659 2.11489 2.12304 2.17309 2.54816 2.58034 2.59019 2.59839 2.60205 2.61596 2.62652 2.64581 2.65057 2.66835 2.69621 2.71628 2.76252 2.77598 2.78637 2.81554 2.83944 2.87823 2.89051 2.94072 2.94632 2.98279 3.00677 3.01674 3.04231 3.04960 3.07800 3.09115 3.09217 3.11310 3.12538 3.15022 3.15255 3.15995 3.17049 3.18812 3.19841 3.20243 3.21964 3.22707 3.23698 3.24464 3.24799 3.26078 3.26755 3.28081 3.29974 3.30477 3.30868 3.32100 3.32564 3.32955 3.33384 3.35235 3.36027 3.37008 3.38281 3.38620 3.40529 3.40766 3.41607 3.42053 3.45566 3.47746 3.63250 3.63729 3.66726 3.68523 3.69606 3.70846 3.74058 3.76394 3.78388 3.83234 3.85647 3.86429 3.87429 3.90429 3.91009 3.91850 3.92836 3.94435 3.96369 3.98017 3.98747 4.00152 4.02249 4.03301 4.04313 4.05979 4.08682 4.12981 4.19255 4.19896 4.20880 4.22018 4.23366 4.23620 4.25549 4.27063 4.28950 4.30950 4.39119 4.47678 4.48603 4.49679 4.50338 4.50933 4.51467 4.52254 4.59922 4.64920 4.66227 4.67261 4.67877 4.69684 4.70915 4.71630 4.72128 4.73054 4.77772 4.91452 4.93312 4.93515 4.94846 4.95449 4.99183 5.01112 5.01576 5.03467 5.04516 5.06154 5.07288 5.07551 5.08661 5.09305 5.10120 5.11004 5.11970 5.12695 5.13020 5.14125 5.14883 5.16282 5.16828 5.18837 5.19796 5.22000 5.23019 5.23371 5.24452 5.25965 5.27722 5.28834 5.29637 5.29830 5.31338 5.31520 5.32797 5.34184 5.34907 5.36552 5.36907 5.37412 5.38989 5.41533 5.42043 5.42302 5.43387 5.43700 5.44939 5.46007 5.46475 5.46750 5.48479 5.50494 5.53198 5.55505 5.56960 5.58954 5.60990 5.62550 5.63676 5.65695 5.66157 5.67042 5.67768 5.68392 5.69976 5.72324 5.74877 5.75836 6.54208 6.68650 6.78867 6.80105 6.81112 6.82896 6.83475 6.85498 6.85736 6.87167 6.87540 6.88477 6.89520 6.90796 6.91503 6.94728 6.96475 6.97491 7.01448 14.21422 14.21631 14.22087 14.22247 14.22662 14.23666 14.24252 14.24809 14.25439 14.25845 14.26881 14.27817 14.27915 14.28818 14.29379 14.29933 14.30014 14.30784 14.31311 14.31570 14.32187 14.33987 14.34581 14.35780 14.36103 14.36895 14.40130 14.51864 14.52908 14.53302 14.53744 14.54151 14.55439 14.56758 14.57417 14.68048 14.79603 14.88666 14.89171 14.89572 14.90110 14.91363 14.92755 14.94447 14.94527 49.84706 49.85667 49.85831 49.86649 49.87973 49.89702 49.91035 49.93160 49.96138 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 -0.718431 0.466701 0.276187 0.514886 0.359838 0.390927 -0.695155 0.279083 -0.736829 0.436164 0.423460 0.628219 -0.610812 0.261495 -0.605741 0.255950 -0.648245 0.281461 -0.693679 0.278407 0.423158 -0.585736 0.320229 0.269681 -0.679972 0.343551 0.407160 0.358042 1.00000 -1.1817 -3.3716 1.5159 3.8810 -18.4567 -42.2523 -36.3557 -7.1692 -2.1124 3.1107 13.8982 -9.8974 -4.0008 -7.1692 -2.1124 3.1107 13.6910 -19.8095 20.6538 -23.8832 -6.5183 15.9789 -10.6204 -25.4742 -11.1979 -5.1107 -706.4481 -620.4882 -355.2646 1.8897 -42.5242 -104.2244 -0.7077 -27.3648 37.1295 -203.3032 -278.5260 -197.1475 10.2167 32.9303 6.8361 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-169 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF19 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6900166 RMSD=5.091e-09 Dipole=-0.6109784,-1.1666116,0.7727477 Quadrupole=-0.3547682,1.8534762,-1.498708,-6.7276925,-2.030833,8.2956808 PG=C01 [X(H19O9)] 0 0.0976284137 -2.5817796309 -0.9469616449 0 0.4677275131 -2.6189576107 -0.0266128487 0 -0.1067473457 -3.4883480975 -1.2043316768 0 1.8956454514 0.3304010943 -1.2553170523 0 1.4944658702 -1.7316703565 -1.8191001473 0 -1.8768489899 -0.039734624 0.9233778761 0 -1.899135865 -0.7089342533 -0.7603304542 0 -2.7382942601 -0.9941505271 -1.1405342191 0 1.5822696375 1.1473657172 -0.7495877542 0 1.5202075203 0.9301250406 0.2153578663 0 -1.260460027 -1.4501978206 -0.8886608376 0 0.5768654039 1.4414732692 -1.0994318574 0 2.1752015178 -1.0423452458 -1.9435028604 0 2.6473651842 -1.2023986363 -2.7662775605 0 1.063131986 -2.3314672964 1.5200460381 0 1.6908731457 -2.8917581309 1.9872793985 0 -1.6731957388 0.4673877822 1.7400282785 0 -2.1669757922 0.0502957081 2.4555701073 0 1.0639876947 0.4729537863 1.8111438115 0 1.4698783536 0.9931807451 2.5150492633 0 0.0861029547 0.5493545376 1.9167783854 0 -1.6521459474 3.0657135466 0.616252376 0 -1.9174475049 2.3812294991 1.2505460439 0 -2.19832488 3.8445215176 0.7615891907 0 -0.6721318526 1.7248198677 -1.4633024362 0 -1.2139546863 0.9134258448 -1.4174959773 0 -1.0806555301 2.3640033879 -0.8292171819 0 1.2530320508 -1.4080128154 1.7650559274