Gaussian 16 GINC-BELVIS7 LAMSABHI Optimization basicity/ CONF5 gas EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 45 45 312 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(H19O9)] C1[X(H19O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 143.9946 1 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9303,-1.221,-.816;-2.3221,-.3969,-.458;-2.6317,-1.6957,-1.2702;1.8409,.962,.2511;1.2005,-2.4916,.7567;-1.0661,-1.9803,.5107;-2.5172,1.2035,.3138;-1.9593,1.8156,-.2037;1.2553,1.644,.7461;.5994,1.1442,1.4106;-3.3699,1.6287,.4375;.6788,2.0968,.0588;2.09,-2.4439,.362;2.6903,-2.9171,.9414;2.5052,-.0905,-.607;2.4346,-1.0152,-.2275;-.5074,-2.1515,1.301;-.9486,-2.8305,1.819;-.3975,.4794,2.1707;-1.2682,.7869,1.8736;-.4005,-.4899,2.0364;.0551,.242,-2.4032;.9442,-.0533,-2.171;-.5539,-.4323,-2.067;-.439,2.3925,-1.0807;-.4032,3.2157,-1.5771;-.2674,1.6318,-1.7174;3.4249,.0599,-.8439; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228816/Gau-7945.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228816/" 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/ CONF5 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 4 4 5 5 6 7 7 8 9 9 10 12 13 13 15 15 17 17 19 19 22 22 22 25 25 2 3 6 7 9 15 13 17 17 8 11 25 10 12 19 25 14 16 16 28 18 21 20 21 23 24 27 26 27 0.9802 0.961 1.756 1.7876 1.0262 1.5118 0.9743 1.8245 0.9828 0.9766 0.9608 1.8475 1.059 1.0048 1.419 1.6235 0.9592 1.5835 1.0021 0.9616 0.9613 1.8202 0.97 0.9786 0.9653 0.9688 1.583 0.9619 1.0067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 2 2 8 7 4 4 10 9 5 5 14 4 4 16 5 5 5 6 6 18 10 10 20 17 23 23 24 8 8 8 12 12 26 1 1 1 2 6 7 7 7 8 9 9 9 12 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 21 22 22 22 25 25 25 25 25 25 3 6 6 7 17 8 11 11 25 10 12 12 25 14 16 16 16 28 28 6 18 21 18 21 21 20 21 21 19 24 27 27 12 26 27 26 27 27 107.2285 106.516 120.1747 162.5696 164.2734 105.6646 123.2738 107.3282 156.5409 110.0304 107.2773 106.65 163.1705 107.607 113.1812 122.2612 113.3601 116.821 107.7592 108.9512 117.3067 103.6323 107.1794 101.4931 117.0043 108.5384 113.1186 105.621 163.7091 106.4151 110.6134 109.4342 100.1683 122.8763 101.8058 119.4957 100.8944 108.2955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 9 13 9 13 22 9 13 9 13 22 4 5 10 16 27 4 5 10 16 27 15 17 19 15 25 15 17 19 15 25 1 4 5 1 2 1 4 5 1 2 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 171.6214 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 166.0522 180.036 171.5706 172.0078 176.2924 174.6624 187.3338 178.6684 168.82 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 3 6 2 3 1 1 10 10 12 12 4 4 12 12 5 5 14 14 14 14 14 16 16 16 1 1 1 2 11 7 7 7 4 10 9 9 9 5 6 18 10 20 23 23 23 24 24 24 1 1 1 1 2 2 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 6 6 6 7 7 8 8 8 9 9 12 12 12 17 17 17 19 19 22 22 22 22 22 22 2 2 6 6 7 7 15 15 15 15 19 19 19 19 15 15 15 15 17 17 17 17 17 17 17 17 17 8 8 25 25 25 12 12 25 25 25 21 21 21 21 21 25 25 25 25 25 25 7 7 17 17 8 11 16 28 16 28 20 21 20 21 4 28 4 28 6 18 21 6 18 21 5 18 21 25 25 12 26 27 25 25 8 26 27 19 19 19 17 17 8 12 26 8 12 26 -173.1814 56.9636 -41.8244 -163.8132 58.0613 -178.2962 -14.6773 -143.6615 -127.5279 103.4879 -122.1623 -7.0476 -8.0131 107.1016 35.2578 168.2429 -95.4781 37.507 -158.7588 -35.4669 95.9867 64.7756 -171.9325 -40.4789 -90.7311 141.4002 18.1808 -46.6913 -179.8787 -49.4507 175.1898 54.0616 66.8085 -51.0584 55.2808 -167.4064 -48.9717 89.2719 -23.7029 -139.9287 -61.1772 57.3991 -122.416 -21.4772 104.5832 -8.4905 92.4483 -141.4914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 634.1284587290 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= 2.07D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 31 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00077 0.00222 0.00427 0.00447 0.00533 0.00553 0.00736 0.00863 0.01034 0.01423 0.01520 0.01706 0.02232 0.02430 0.02868 0.03088 0.03276 0.03371 0.03471 0.03718 0.04112 0.04121 0.04537 0.05028 0.05306 0.05666 0.05901 0.06298 0.06340 0.06509 0.06905 0.07382 0.07472 0.07678 0.08659 0.08855 0.09299 0.09854 0.10311 0.10563 0.10814 0.10952 0.11523 0.12084 0.12591 0.13300 0.13520 0.13650 0.14190 0.14821 0.15639 0.17168 0.17382 0.18168 0.19391 0.20851 0.35306 0.40661 0.42313 0.46673 0.46861 0.47217 0.49700 0.50438 0.50951 0.51726 0.52247 0.53503 0.54285 0.55057 0.55093 0.55152 0.55257 0.55453 0.55738 0.58547 0.69909 -1.92114359e-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 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 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 1.85271 1.82258 3.41392 3.48713 1.91534 2.99986 1.84389 3.46985 1.85638 1.85308 1.82247 3.49968 2.01247 1.89154 2.68146 3.16014 1.81717 3.11033 1.88052 1.82229 1.82233 3.47084 1.84474 1.85066 1.83425 1.83718 3.07399 1.82252 1.89520 1.87040 1.89598 2.11242 2.77724 2.79554 1.89774 2.14576 1.87373 2.69953 1.90793 1.87903 1.85058 2.80659 1.89435 2.12486 2.26396 1.93625 2.08239 1.88109 1.96850 2.06552 1.69221 1.87331 1.77138 2.07145 1.90206 2.03217 1.84824 2.82708 1.87668 1.98229 1.98680 1.76908 2.13804 1.74145 2.13128 1.70248 1.89771 2.96022 2.85142 3.17819 2.93123 2.98273 3.10400 3.08299 3.27327 3.05382 2.86661 -2.97425 0.99914 -0.86178 -3.03462 1.10724 -2.96776 -0.37098 -2.61885 -2.31703 1.71829 -2.06612 -0.00957 -0.07405 1.98250 0.78795 3.13104 -2.36007 -0.01698 -2.15281 0.10453 2.32929 1.00706 -3.01879 -0.79403 -1.41281 2.56459 0.37926 -0.88976 3.03652 -0.83182 3.00030 0.91034 1.24947 -0.79108 0.91871 -2.90989 -0.85482 1.71806 -0.28945 -2.33576 -1.30041 0.81634 -2.14920 -0.38127 1.82963 -0.07670 1.69123 -2.38105 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00001 0.00000 -0.00000 0.00000 -0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00010 0.00009 0.00000 0.00004 0.00001 -0.00006 0.00001 0.00001 0.00000 -0.00010 -0.00003 0.00001 0.00010 -0.00005 0.00001 -0.00006 0.00001 0.00000 0.00000 0.00003 0.00001 0.00000 0.00000 -0.00000 0.00009 0.00000 -0.00000 0.00001 -0.00000 -0.00005 0.00002 0.00003 0.00006 -0.00002 -0.00000 0.00001 -0.00003 -0.00005 -0.00002 0.00010 -0.00001 0.00003 -0.00002 -0.00011 -0.00000 0.00001 0.00005 -0.00003 -0.00014 0.00000 0.00005 0.00008 -0.00001 0.00011 0.00001 -0.00006 0.00001 -0.00001 0.00001 -0.00000 0.00002 -0.00011 0.00003 0.00006 -0.00001 -0.00000 -0.00003 0.00001 0.00003 0.00005 0.00004 0.00008 0.00004 -0.00007 -0.00008 -0.00003 0.00003 0.00040 0.00042 -0.00006 -0.00002 -0.00013 -0.00002 -0.00008 0.00004 -0.00000 0.00005 -0.00010 -0.00004 0.00043 0.00032 0.00036 0.00025 -0.00033 -0.00028 -0.00033 -0.00036 -0.00031 -0.00036 -0.00023 -0.00024 -0.00035 -0.00001 -0.00003 0.00006 0.00000 0.00010 -0.00001 0.00007 -0.00008 -0.00003 0.00003 -0.00013 -0.00015 -0.00023 0.00021 0.00027 -0.00006 -0.00006 -0.00002 -0.00005 -0.00005 -0.00002 0.00001 0.00000 -0.00005 0.00004 -0.00001 0.00005 0.00000 0.00002 0.00001 0.00001 0.00000 0.00003 0.00001 0.00003 -0.00001 -0.00008 0.00000 0.00002 -0.00000 0.00000 0.00000 0.00012 0.00001 -0.00001 0.00001 0.00000 0.00004 0.00000 -0.00001 -0.00001 0.00002 -0.00004 -0.00002 -0.00000 0.00000 -0.00004 -0.00001 -0.00005 -0.00002 -0.00000 -0.00003 -0.00006 -0.00001 0.00002 -0.00001 -0.00001 0.00003 0.00000 -0.00002 -0.00001 -0.00004 -0.00001 0.00002 0.00008 -0.00002 0.00002 -0.00005 -0.00004 0.00001 0.00004 -0.00008 0.00007 -0.00003 -0.00002 -0.00006 0.00005 0.00000 0.00004 0.00006 0.00005 -0.00011 -0.00002 0.00003 0.00005 -0.00005 0.00000 -0.00009 0.00002 0.00006 0.00014 0.00016 -0.00005 -0.00010 -0.00011 -0.00012 -0.00009 -0.00010 0.00012 0.00006 0.00011 0.00005 0.00006 0.00013 -0.00049 -0.00042 0.00038 0.00032 0.00037 -0.00003 -0.00009 -0.00004 -0.00011 -0.00006 -0.00015 -0.00014 -0.00008 0.00010 0.00013 0.00016 -0.00010 -0.00006 0.00011 0.00009 0.00010 -0.00016 -0.00013 -0.00016 0.00014 0.00009 0.00000 0.00008 0.00003 -0.00003 0.00004 -0.00001 -0.00000 0.00000 -0.00015 0.00013 -0.00000 0.00010 0.00001 -0.00005 0.00003 0.00002 0.00001 -0.00007 -0.00003 0.00003 0.00009 -0.00013 0.00001 -0.00004 0.00001 0.00000 0.00001 0.00015 0.00002 -0.00001 0.00001 -0.00000 0.00013 0.00001 -0.00001 0.00001 0.00002 -0.00009 0.00000 0.00003 0.00006 -0.00005 -0.00002 -0.00004 -0.00006 -0.00005 -0.00005 0.00004 -0.00002 0.00005 -0.00003 -0.00012 0.00003 0.00001 0.00003 -0.00004 -0.00018 -0.00001 0.00007 0.00015 -0.00003 0.00013 -0.00005 -0.00010 0.00002 0.00003 -0.00006 0.00007 -0.00001 -0.00014 -0.00004 0.00012 -0.00000 0.00004 0.00003 0.00006 -0.00007 0.00003 0.00007 0.00013 -0.00001 -0.00006 -0.00017 -0.00001 0.00008 0.00054 0.00058 -0.00011 -0.00012 -0.00025 -0.00014 -0.00016 -0.00006 0.00011 0.00012 0.00001 0.00001 0.00049 0.00044 -0.00013 -0.00018 0.00005 0.00004 0.00004 -0.00039 -0.00040 -0.00040 -0.00034 -0.00030 -0.00050 -0.00015 -0.00012 0.00016 0.00014 0.00026 -0.00010 0.00001 0.00003 0.00006 0.00013 -0.00028 -0.00028 -0.00039 0.00035 0.00036 -0.00006 0.00002 0.00000 -0.00008 -0.00001 -0.00003 1.85271 1.82258 3.41377 3.48726 1.91534 2.99996 1.84390 3.46980 1.85640 1.85310 1.82248 3.49962 2.01244 1.89158 2.68155 3.16002 1.81718 3.11029 1.88053 1.82230 1.82233 3.47099 1.84475 1.85065 1.83426 1.83718 3.07413 1.82252 1.89519 1.87040 1.89600 2.11233 2.77724 2.79556 1.89779 2.14571 1.87371 2.69949 1.90787 1.87897 1.85054 2.80663 1.89433 2.12491 2.26393 1.93613 2.08242 1.88110 1.96853 2.06548 1.69202 1.87330 1.77145 2.07160 1.90203 2.03230 1.84819 2.82698 1.87669 1.98232 1.98674 1.76916 2.13802 1.74132 2.13124 1.70260 1.89770 2.96026 2.85145 3.17824 2.93115 2.98277 3.10407 3.08311 3.27326 3.05376 2.86644 -2.97426 0.99923 -0.86124 -3.03403 1.10713 -2.96788 -0.37123 -2.61899 -2.31719 1.71823 -2.06600 -0.00945 -0.07403 1.98252 0.78843 3.13148 -2.36020 -0.01716 -2.15276 0.10456 2.32933 1.00667 -3.01919 -0.79443 -1.41314 2.56429 0.37876 -0.88991 3.03640 -0.83167 3.00043 0.91060 1.24936 -0.79107 0.91874 -2.90983 -0.85470 1.71778 -0.28973 -2.33615 -1.30006 0.81670 -2.14925 -0.38125 1.82964 -0.07678 1.69122 -2.38108 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000005 0.000721 0.000171 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.563596e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 4 4 5 5 6 7 7 8 9 9 10 12 13 13 15 15 17 17 19 19 22 22 22 25 25 2 3 6 7 9 15 13 17 17 8 11 25 10 12 19 25 14 16 16 28 18 21 20 21 23 24 27 26 27 0.9804 0.9645 1.8066 1.8453 1.0136 1.5875 0.9757 1.8362 0.9824 0.9806 0.9644 1.852 1.065 1.001 1.419 1.6723 0.9616 1.6459 0.9951 0.9643 0.9643 1.8367 0.9762 0.9793 0.9706 0.9722 1.6267 0.9644 1.0029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 2 2 8 7 4 4 10 9 5 5 14 4 4 16 5 5 5 6 6 18 10 10 20 17 23 23 24 8 8 8 12 12 26 1 1 1 2 6 7 7 7 8 9 9 9 12 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 21 22 22 22 25 25 25 25 25 25 3 6 6 7 17 8 11 11 25 10 12 12 25 14 16 16 16 28 28 6 18 21 18 21 21 20 21 21 19 24 27 27 12 26 27 26 27 27 107.1659 108.6316 121.0325 159.1239 160.1725 108.7323 122.9431 107.3568 154.6714 109.3162 107.6604 106.0307 160.8059 108.5384 121.7457 129.7154 110.9389 119.3122 107.7784 112.7867 118.3455 96.9563 107.3328 101.4927 118.6855 108.9799 116.4345 105.8962 161.9798 107.5258 113.577 113.8355 101.3611 122.5004 99.7779 122.1132 97.5449 108.7305 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A39 A40 A41 A42 A43 A44 A45 A46 A47 9 13 9 13 22 9 13 9 13 4 5 10 16 27 4 5 10 16 15 17 19 15 25 15 17 19 15 1 4 5 1 2 1 4 5 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 169.6083 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 163.3742 182.0966 167.9471 170.8981 177.8463 176.6421 187.5447 174.9711 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 3 6 2 3 1 1 10 10 12 12 4 4 12 12 5 5 14 14 14 14 14 16 16 16 1 1 1 2 11 7 7 7 4 10 9 9 9 5 6 18 10 20 23 23 23 24 24 1 1 1 1 2 2 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 6 6 6 7 7 8 8 8 9 9 12 12 12 17 17 17 19 19 22 22 22 22 22 2 2 6 6 7 7 15 15 15 15 19 19 19 19 15 15 15 15 17 17 17 17 17 17 17 17 17 8 8 25 25 25 12 12 25 25 25 21 21 21 21 21 25 25 25 25 25 7 7 17 17 8 11 16 28 16 28 20 21 20 21 4 28 4 28 6 18 21 6 18 21 5 18 21 25 25 12 26 27 25 25 8 26 27 19 19 19 17 17 8 12 26 8 12 -170.4119 57.2467 -49.3761 -173.8707 63.4399 -170.0401 -21.2557 -150.0488 -132.756 98.4508 -118.3799 -0.5482 -4.2426 113.5892 45.1459 179.3951 -135.2222 -0.973 -123.3467 5.989 133.4583 57.7004 -172.964 -45.4947 -80.9478 146.94 21.7298 -50.9796 173.9799 -47.6598 171.9043 52.1587 71.5891 -45.3257 52.638 -166.7245 -48.9778 98.4376 -16.5843 -133.8294 -74.5083 46.7728 -123.1399 -21.8451 104.8303 -4.3945 96.9003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0271989663 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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5.261422 3.593717 0.000000 3.187136 2.351383 3.815760 3.972301 5.486867 4.118202 0.980609 0.000000 4.673354 4.414668 5.609545 1.013557 4.178140 4.510075 3.840748 3.402135 0.000000 4.147559 3.848886 5.105024 1.695733 3.697606 3.771674 3.282099 3.107014 1.064955 0.000000 3.482911 2.504159 3.907088 5.271206 6.141165 4.338462 0.964412 1.567142 4.634976 4.071576 0.000000 4.458989 4.090670 5.336461 1.626280 4.747639 4.686743 3.368735 2.728808 1.000961 1.650695 4.123999 0.000000 4.437429 4.979323 5.155390 3.408428 0.975743 3.258312 5.822982 5.903382 4.114714 3.863749 6.744032 4.740062 0.000000 5.214428 5.818421 5.858164 4.259502 1.572701 3.918066 6.731196 6.849446 4.986542 4.738808 7.637693 5.659925 0.961604 0.000000 4.712194 4.974102 5.523274 1.587458 3.186815 4.414558 5.327236 4.962603 2.590413 3.058790 6.272857 2.993414 2.625017 3.370669 0.000000 4.560001 4.947347 5.356534 2.153926 2.313244 3.931209 5.509500 5.315328 3.078774 3.246843 6.466577 3.623074 1.645916 2.378310 0.995128 0.000000 2.750937 3.136304 3.429412 4.251031 1.836164 0.982352 4.092880 4.603419 4.390183 3.581224 4.839584 4.768617 2.784125 3.363802 4.316520 3.702235 0.000000 3.314221 3.692963 3.819036 5.165432 2.445983 1.568250 4.665555 5.299747 5.260062 4.385562 5.296000 5.659988 3.418798 3.799238 5.229675 4.551265 0.964335 0.000000 3.682383 3.320315 4.597184 2.987834 3.538098 3.040232 2.815212 3.081924 2.478783 1.418969 3.506021 2.857247 4.036359 4.851666 4.065590 3.972897 2.784508 3.406009 0.000000 3.275116 2.696368 4.125161 3.498724 4.130463 3.047578 1.899840 2.315125 2.901973 1.966584 2.536727 2.952267 4.700641 5.553765 4.583970 4.582991 3.071386 3.648348 0.976193 0.000000 3.294669 3.160899 4.183020 3.282358 2.749877 2.248871 3.199599 3.603227 3.054005 2.051783 3.934067 3.494737 3.399285 4.159849 4.008854 3.693313 1.836689 2.450247 0.979327 1.560682 0.000000 2.876489 3.072728 3.449938 3.115898 4.189496 3.765297 3.756650 3.326000 3.486918 3.686020 4.622664 3.060383 4.209687 5.081727 2.897638 3.305480 4.311742 5.215429 4.255096 4.137790 4.241503 0.000000 3.389597 3.697118 4.041624 2.597212 3.682311 3.841466 4.366745 3.961527 3.220619 3.521053 5.287789 3.032361 3.513122 4.354318 2.009097 2.435371 4.203014 5.137382 4.246393 4.350895 4.169422 0.970641 0.000000 1.958948 2.332987 2.517512 3.544219 3.781031 2.961981 3.428891 3.249067 3.853397 3.783082 4.292985 3.525915 3.997753 4.851664 3.334327 3.478224 3.636232 4.478225 4.023792 3.839923 3.845284 0.972194 1.567047 0.000000 4.037378 3.533018 4.730193 3.039538 5.573186 4.897065 2.770244 1.851953 2.638199 2.969948 3.403282 1.672276 5.683756 6.638961 3.970831 4.622641 5.291205 6.160693 3.718604 3.369994 4.282657 2.600019 3.072759 3.079905 0.000000 4.843620 4.323452 5.448616 3.721045 6.480354 5.827408 3.481091 2.505837 3.331295 3.808896 3.948314 2.332671 6.530779 7.475699 4.599962 5.353473 6.248954 7.118327 4.623234 4.251518 5.232005 3.184750 3.678631 3.781590 0.964435 0.000000 3.501998 3.209584 4.154262 2.944819 5.090195 4.463280 3.017304 2.250864 2.868064 3.189964 3.773459 2.059789 5.164209 6.105218 3.482550 4.104825 4.941037 5.841775 3.908800 3.626735 4.261977 1.626686 2.202575 2.206681 1.002898 1.599102 0.000000 5.621433 5.903468 6.396819 2.224590 3.896053 5.333184 6.225061 5.792853 3.218861 3.840434 7.159582 3.618756 3.167434 3.726294 0.964317 1.583097 5.201755 6.087860 4.938627 5.490590 4.912244 3.577376 2.653919 4.123451 4.610389 5.108545 4.139288 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:-.6382,1.897,1.4802;-1.4326,1.7925,.9153;-.8834,2.4753,2.2121;.6043,-1.9193,-.8223;2.7185,.9568,-.0283;.7753,2.2813,.4228;-2.5253,1.1357,-.4188;-2.7105,.19,-.2372;-.1641,-1.7125,-1.4501;-.1271,-.6845,-1.7255;-3.3607,1.5505,-.6642;-1.0155,-1.8308,-.9371;3.1825,.1086,.1037;4.129,.2776,.1229;1.6877,-2.037,.332;2.3642,-1.3109,.2601;1.4195,2.222,-.3165;1.6953,3.1211,-.5299;-.222,.7082,-1.98;-1.0803,1.0339,-1.648;.4593,1.275,-1.5634;-.4599,-.9374,1.9367;.398,-1.323,1.6971;-.3446,.0268,1.9837;-2.2505,-1.56,.1573;-2.908,-2.2341,.3657;-1.6782,-1.4073,.9666;2.1603,-2.8689,.4529; 0.8264383 0.6910327 0.5633223 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. 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= 2.03D-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 -2.98909696e-01 7.03625808e-01 2.63736254e-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 0.004196595 0.000423276 -0.000565334 -0.002017243 0.001728624 0.000853954 -0.002391921 -0.001849638 -0.001761398 -0.001157949 0.001236755 0.000872516 -0.002730829 -0.000876515 0.001628512 -0.001868865 -0.000435683 -0.001437856 0.002750806 -0.003041779 0.001897516 0.001353593 0.002814817 -0.001708164 0.000861635 0.001124599 0.000132333 0.001479561 0.000878994 -0.001304258 -0.003116070 0.001341981 0.000628612 0.000641777 -0.000528995 0.001061646 -0.000255484 0.001056976 -0.001488393 0.002353273 -0.002612819 0.001652593 -0.001730917 0.000756290 -0.001944129 0.000985993 -0.000091652 -0.000640810 0.002950565 0.001999169 0.000093707 -0.001337553 -0.002511107 0.001698392 0.000313009 -0.000061370 0.001438959 -0.003071493 0.000430712 -0.000838090 -0.000322030 -0.001855419 0.000314826 -0.000684132 0.001426517 -0.000425078 0.003915731 -0.001555469 0.000912990 -0.002198481 -0.003228993 0.000997376 -0.001077460 0.000130033 0.001237857 -0.000515633 0.002524296 -0.001304694 0.000005077 0.000630909 -0.000778440 0.002668443 0.000145490 -0.001225145 0.004196595 0.001680386 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.664898997323 -688.664899106759 -0.000000109436 -688.664899106085 0.000000000673 -688.664899108525 -0.000000002440 -688.664899108533 -0.000000000008 -688.664899109 5 6.864425793158e+02 -2.882918210279e+03 8.738291489267e+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) PT24021.100S Tue Aug 1 12:47:31 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 -0.704158 0.378506 0.329306 0.452538 0.381359 0.386205 -0.700038 0.361723 -0.558560 0.478981 0.350984 0.400103 -0.656268 0.303842 -0.775966 0.457775 -0.706892 0.324060 -0.609968 0.325884 0.375419 -0.576608 0.311055 0.339896 -0.782310 0.349189 0.429963 0.333981 1.00000 -19.32267 -19.29085 -19.28823 -19.28694 -19.28610 -19.28427 -19.27649 -19.26318 -19.25896 -1.22991 -1.18633 -1.17889 -1.17437 -1.17132 -1.17053 -1.16035 -1.14827 -1.14410 -0.73107 -0.72257 -0.70986 -0.70361 -0.70041 -0.69676 -0.69263 -0.68610 -0.68048 -0.67485 -0.60029 -0.58341 -0.56853 -0.56398 -0.56237 -0.54523 -0.53738 -0.52788 -0.51635 -0.49135 -0.48818 -0.48683 -0.48408 -0.47947 -0.47306 -0.45792 -0.45628 -0.14252 -0.10918 -0.10538 -0.08533 -0.07995 -0.06394 -0.04813 -0.04091 -0.02384 -0.02238 -0.01891 -0.01235 -0.00143 0.00135 0.01012 0.02598 0.03045 0.03298 0.03735 0.04334 0.04732 0.05469 0.06235 0.06983 0.08032 0.08445 0.09052 0.09145 0.10120 0.10218 0.10485 0.10723 0.11447 0.11636 0.12003 0.12818 0.12930 0.13455 0.14635 0.15038 0.16358 0.16472 0.17281 0.17735 0.18587 0.20962 0.22267 0.22897 0.26768 0.28390 0.29789 0.32024 0.32234 0.32710 0.35561 0.36280 0.37482 0.38281 0.39349 0.40361 0.41344 0.42553 0.42722 0.43761 0.44230 0.44877 0.46773 0.47652 0.48261 0.50165 0.51464 0.52302 0.54078 0.54659 0.75956 0.76488 0.76767 0.80616 0.80842 0.83076 0.83786 0.84042 0.84212 0.85325 0.86938 0.87931 0.88513 0.88843 0.90592 0.91157 0.91988 0.92778 0.93041 0.93562 0.94293 0.94542 0.94972 0.96437 0.98136 0.99166 1.01943 1.05328 1.07016 1.10104 1.11906 1.13125 1.13405 1.13879 1.14245 1.16692 1.19367 1.20382 1.21427 1.21933 1.23972 1.25549 1.27049 1.28631 1.29642 1.31736 1.32345 1.35429 1.35930 1.36964 1.37435 1.39707 1.41519 1.42244 1.43516 1.44007 1.45008 1.46248 1.48099 1.50210 1.52577 1.53670 1.54935 1.55479 1.59290 1.62691 1.64816 1.65501 1.66727 1.66983 1.70246 1.73476 1.74767 1.87498 1.87999 1.88471 1.89151 1.89529 1.92333 2.00840 2.02750 2.04890 2.10089 2.11272 2.11745 2.12204 2.14714 2.15122 2.17489 2.19990 2.20824 2.25356 2.27387 2.33807 2.37854 2.38109 2.38612 2.41255 2.42413 2.47142 2.49430 2.50064 2.51962 2.53246 2.56375 2.58909 2.61408 2.62637 2.65293 2.68481 2.71491 2.76623 2.90761 2.91872 2.92794 2.94437 2.94903 2.96788 2.97343 2.98855 2.99389 3.00797 3.01460 3.01695 3.04165 3.05796 3.06708 3.09533 3.13138 3.13578 3.14409 3.15522 3.16209 3.17356 3.18342 3.20152 3.21491 3.23260 3.42590 3.53014 3.54546 3.55106 3.56141 3.57437 3.58308 3.61359 3.63713 3.68306 3.72031 3.74119 3.74477 3.75114 3.76488 3.76855 3.77849 3.78661 3.81281 4.80467 4.82809 4.85335 4.86139 4.86727 4.88570 4.89143 4.89854 5.01428 5.18933 5.20539 5.24100 5.25226 5.28531 5.30765 5.32908 5.34727 5.48809 5.49683 5.50463 5.51328 5.52932 5.53771 5.54628 5.55795 5.55900 5.66610 49.73398 49.74417 49.75464 49.75688 49.76609 49.77533 49.78951 49.79370 49.81020 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 -0.691629 0.365952 0.334376 0.440756 0.391279 0.370640 -0.700301 0.361856 -0.536136 0.495272 0.349082 0.388002 -0.714333 0.336361 -0.764590 0.450036 -0.698060 0.330110 -0.634641 0.336660 0.378303 -0.624463 0.329146 0.355107 -0.757048 0.353176 0.412362 0.342724 1.00000 -2.47327389e-01 7.38481556e-01 5.22054926e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6286 1.8770 1.3269 2.3831 -17.0239 -25.2495 -60.2216 -0.8547 0.5746 1.8628 17.1411 8.9155 -26.0566 -0.8547 0.5746 1.8628 8.2969 16.3600 16.4352 8.7597 1.7956 -1.9171 -6.2554 21.1392 15.4252 -7.1801 -544.2895 -587.0562 -577.2930 1.9201 33.2700 9.7675 -7.2265 -5.1934 53.2001 -155.0462 -277.5366 -205.5569 -36.0844 -17.4169 -20.4094 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.6648991 7.511E-9 5.798E-6 9.9315032,6.4493561,-16.3808593,-3.7796585,-1.6698743,-8.4833783 C01 [X(H19O9)] -0.7623031 -0.469983 -0.2776277 0.000005342 0.000000864 -0.000000362 -0.000004878 0.000001528 0.000000687 -0.000001688 -0.000001815 0.000001265 -0.000004775 -0.000001475 0.000002646 -0.000000744 0.000002157 -0.000001973 0.000004202 -0.000001756 -0.000016144 0.000006243 -0.000001491 0.000004570 -0.000007140 0.000003317 -0.000006755 0.000009779 -0.000007754 0.000006218 -0.000001131 0.000000269 -0.000003917 -0.000002850 -0.000000086 -0.000002018 -0.000011605 0.000019474 -0.000008892 -0.000002220 -0.000001441 0.000005146 0.000002435 0.000000617 -0.000001764 0.000001859 0.000000793 -0.000003032 0.000000847 0.000002180 -0.000000472 -0.000004004 0.000000417 0.000012709 -0.000000812 -0.000004821 -0.000004257 0.000014883 -0.000003852 0.000000274 -0.000004695 -0.000002103 -0.000003909 -0.000008278 0.000009454 0.000007490 0.000002032 0.000000360 -0.000005953 0.000003393 -0.000006131 0.000004605 -0.000000841 0.000002185 0.000005767 0.000008605 -0.000018045 0.000002690 0.000002437 0.000002062 0.000002785 -0.000006941 0.000006867 0.000002212 0.000000545 -0.000001773 0.000000385 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9813,-1.2527,-.8359;-2.3842,-.4254,-.4975;-2.6536,-1.7028,-1.3609;1.8848,1.0565,.2275;1.1889,-2.4773,.8604;-1.1514,-2.092,.5318;-2.5031,1.2303,.3084;-1.9776,1.8731,-.2135;1.2852,1.6978,.734;.6104,1.1428,1.3429;-3.3446,1.6513,.5201;.7198,2.1793,.0629;2.0981,-2.331,.5377;2.627,-3.1048,.7528;2.5727,-.0525,-.6763;2.529,-.9452,-.2387;-.5741,-2.2368,1.3134;-1,-2.9028,1.8657;-.4183,.4491,2.0313;-1.2832,.7296,1.676;-.4052,-.5279,1.9651;.1098,.192,-2.183;1.0058,-.0854,-1.9333;-.5053,-.4967,-1.8787;-.4595,2.4786,-1.0843;-.4565,3.2762,-1.6266;-.2741,1.6882,-1.6731;3.4775,.0818,-.9815; Gaussian 16 GINC-BELVIS7 LAMSABHI Optimization basicity/ CONF5 gas EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9813,-1.2527,-.8359;-2.3842,-.4254,-.4975;-2.6536,-1.7028,-1.3609;1.8848,1.0565,.2275;1.1889,-2.4773,.8604;-1.1514,-2.092,.5318;-2.5031,1.2303,.3084;-1.9776,1.8731,-.2135;1.2852,1.6978,.734;.6104,1.1428,1.3429;-3.3446,1.6513,.5201;.7198,2.1793,.0629;2.0981,-2.331,.5377;2.627,-3.1048,.7528;2.5727,-.0525,-.6763;2.529,-.9452,-.2387;-.5741,-2.2368,1.3134;-1,-2.9028,1.8657;-.4183,.4491,2.0313;-1.2832,.7296,1.676;-.4052,-.5279,1.9651;.1098,.192,-2.183;1.0058,-.0854,-1.9333;-.5053,-.4967,-1.8787;-.4595,2.4786,-1.0843;-.4565,3.2762,-1.6266;-.2741,1.6882,-1.6731;3.4775,.0818,-.9815; Optimization basicity/ CONF5 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/CONF5/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 4 4 5 5 6 7 7 8 9 9 10 12 13 13 15 15 17 17 19 19 22 22 22 25 25 2 3 6 7 9 15 13 17 17 8 11 25 10 12 19 25 14 16 16 28 18 21 20 21 23 24 27 26 27 0.9804 0.9645 1.8066 1.8453 1.0136 1.5875 0.9757 1.8362 0.9824 0.9806 0.9644 1.852 1.065 1.001 1.419 1.6723 0.9616 1.6459 0.9951 0.9643 0.9643 1.8367 0.9762 0.9793 0.9706 0.9722 1.6267 0.9644 1.0029 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 2 2 8 7 4 4 10 9 5 5 14 4 4 16 5 5 5 6 6 18 10 10 20 17 23 23 24 8 8 8 12 12 26 1 1 1 2 6 7 7 7 8 9 9 9 12 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 21 22 22 22 25 25 25 25 25 25 3 6 6 7 17 8 11 11 25 10 12 12 25 14 16 16 16 28 28 6 18 21 18 21 21 20 21 21 19 24 27 27 12 26 27 26 27 27 107.1659 108.6316 121.0325 159.1239 160.1725 108.7323 122.9431 107.3568 154.6714 109.3162 107.6604 106.0307 160.8059 108.5384 121.7457 129.7154 110.9389 119.3122 107.7784 112.7867 118.3455 96.9563 107.3328 101.4927 118.6855 108.9799 116.4345 105.8962 161.9798 107.5258 113.577 113.8355 101.3611 122.5004 99.7779 122.1132 97.5449 108.7305 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 9 13 9 13 22 9 13 9 13 22 4 5 10 16 27 4 5 10 16 27 15 17 19 15 25 15 17 19 15 25 1 4 5 1 2 1 4 5 1 2 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 169.6083 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 163.3742 182.0966 167.9471 170.8981 177.8463 176.6421 187.5447 174.9711 164.2446 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 3 6 2 3 1 1 10 10 12 12 4 4 12 12 5 5 14 14 14 14 14 16 16 16 1 1 1 2 11 7 7 7 4 10 9 9 9 5 6 18 10 20 23 23 23 24 24 24 1 1 1 1 2 2 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 6 6 6 7 7 8 8 8 9 9 12 12 12 17 17 17 19 19 22 22 22 22 22 22 2 2 6 6 7 7 15 15 15 15 19 19 19 19 15 15 15 15 17 17 17 17 17 17 17 17 17 8 8 25 25 25 12 12 25 25 25 21 21 21 21 21 25 25 25 25 25 25 7 7 17 17 8 11 16 28 16 28 20 21 20 21 4 28 4 28 6 18 21 6 18 21 5 18 21 25 25 12 26 27 25 25 8 26 27 19 19 19 17 17 8 12 26 8 12 26 -170.4119 57.2467 -49.3761 -173.8707 63.4399 -170.0401 -21.2557 -150.0488 -132.756 98.4508 -118.3799 -0.5482 -4.2426 113.5892 45.1459 179.3951 -135.2222 -0.973 -123.3467 5.989 133.4583 57.7004 -172.964 -45.4947 -80.9478 146.94 21.7298 -50.9796 173.9799 -47.6598 171.9043 52.1587 71.5891 -45.3257 52.638 -166.7245 -48.9778 98.4376 -16.5843 -133.8294 -74.5083 46.7728 -123.1399 -21.8451 104.8303 -4.3945 96.9003 -136.4243 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00016 0.00042 0.00050 0.00071 0.00089 0.00090 0.00114 0.00263 0.00340 0.00425 0.00607 0.00642 0.00754 0.00788 0.00856 0.00883 0.00947 0.01001 0.01089 0.01131 0.01154 0.01218 0.01294 0.01380 0.01463 0.01480 0.01670 0.01717 0.01762 0.01829 0.01879 0.01936 0.02334 0.02483 0.02676 0.02806 0.02871 0.03032 0.03347 0.03505 0.03558 0.03662 0.03968 0.04541 0.05498 0.06043 0.06075 0.07133 0.07505 0.07849 0.08038 0.08600 0.09052 0.09261 0.10554 0.11691 0.16014 0.28726 0.33409 0.37316 0.41520 0.42116 0.42851 0.43242 0.46191 0.46715 0.47357 0.47969 0.48188 0.48742 0.49719 0.52986 0.53212 0.53241 0.53283 0.53300 0.54252 0.55602 Angle between quadratic step and forces= 80.25 degrees. 1 2 0.00073120 0.00000090 0.00000105 0.00000052 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 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 1.85271 1.82258 3.41392 3.48713 1.91534 2.99986 1.84389 3.46985 1.85638 1.85308 1.82247 3.49968 2.01247 1.89154 2.68146 3.16014 1.81717 3.11033 1.88052 1.82229 1.82233 3.47084 1.84474 1.85066 1.83425 1.83718 3.07399 1.82252 1.89520 1.87040 1.89598 2.11242 2.77724 2.79554 1.89774 2.14576 1.87373 2.69953 1.90793 1.87903 1.85058 2.80659 1.89435 2.12486 2.26396 1.93625 2.08239 1.88109 1.96850 2.06552 1.69221 1.87331 1.77138 2.07145 1.90206 2.03217 1.84824 2.82708 1.87668 1.98229 1.98680 1.76908 2.13804 1.74145 2.13128 1.70248 1.89771 2.96022 2.85142 3.17819 2.93123 2.98273 3.10400 3.08299 3.27327 3.05382 2.86661 -2.97425 0.99914 -0.86178 -3.03462 1.10724 -2.96776 -0.37098 -2.61885 -2.31703 1.71829 -2.06612 -0.00957 -0.07405 1.98250 0.78795 3.13104 -2.36007 -0.01698 -2.15281 0.10453 2.32929 1.00706 -3.01879 -0.79403 -1.41281 2.56459 0.37926 -0.88976 3.03652 -0.83182 3.00030 0.91034 1.24947 -0.79108 0.91871 -2.90989 -0.85482 1.71806 -0.28945 -2.33576 -1.30041 0.81634 -2.14920 -0.38127 1.82963 -0.07670 1.69123 -2.38105 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 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-0.00110 0.00115 0.00143 0.00015 0.00049 0.00020 -0.00019 0.00016 -0.00014 0.00001 0.00000 -0.00007 -0.00003 -0.00003 0.00020 0.00001 -0.00011 0.00001 -0.00002 0.00001 0.00047 -0.00016 0.00012 0.00036 -0.00064 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00099 0.00000 -0.00006 0.00002 0.00001 -0.00003 0.00000 0.00001 -0.00000 0.00000 -0.00015 -0.00007 0.00038 -0.00002 -0.00014 -0.00000 -0.00047 -0.00005 0.00001 -0.00005 -0.00007 0.00003 0.00006 -0.00011 -0.00056 0.00009 -0.00000 0.00022 -0.00015 -0.00083 -0.00005 0.00012 0.00072 0.00005 0.00039 -0.00004 -0.00078 -0.00002 -0.00006 -0.00038 0.00032 -0.00011 0.00005 -0.00036 0.00021 0.00001 -0.00006 -0.00007 0.00021 0.00015 0.00003 0.00015 0.00078 0.00007 -0.00070 -0.00004 0.00035 0.00054 0.00221 0.00233 -0.00041 -0.00055 -0.00074 -0.00021 -0.00065 -0.00012 0.00025 0.00048 0.00021 0.00044 0.00278 0.00215 -0.00224 -0.00287 0.00123 0.00136 0.00141 -0.00266 -0.00253 -0.00248 -0.00151 -0.00145 -0.00232 -0.00069 -0.00050 0.00045 0.00074 0.00075 -0.00061 -0.00053 0.00070 0.00054 0.00055 -0.00068 -0.00071 -0.00110 0.00115 0.00143 0.00015 0.00049 0.00020 -0.00019 0.00016 -0.00014 1.85272 1.82258 3.41385 3.48710 1.91532 3.00006 1.84389 3.46974 1.85639 1.85306 1.82248 3.50015 2.01232 1.89166 2.68182 3.15951 1.81717 3.11033 1.88052 1.82230 1.82233 3.47183 1.84474 1.85060 1.83427 1.83719 3.07396 1.82252 1.89521 1.87040 1.89598 2.11226 2.77717 2.79592 1.89772 2.14563 1.87373 2.69906 1.90788 1.87904 1.85053 2.80652 1.89438 2.12492 2.26385 1.93569 2.08248 1.88108 1.96872 2.06537 1.69138 1.87326 1.77150 2.07218 1.90211 2.03255 1.84820 2.82630 1.87666 1.98223 1.98642 1.76941 2.13793 1.74150 2.13092 1.70269 1.89772 2.96016 2.85135 3.17840 2.93138 2.98276 3.10415 3.08377 3.27334 3.05312 2.86657 -2.97390 0.99969 -0.85956 -3.03228 1.10682 -2.96831 -0.37172 -2.61906 -2.31768 1.71817 -2.06587 -0.00909 -0.07384 1.98294 0.79073 3.13319 -2.36231 -0.01985 -2.15157 0.10589 2.33070 1.00440 -3.02132 -0.79651 -1.41432 2.56314 0.37694 -0.89046 3.03602 -0.83137 3.00104 0.91109 1.24885 -0.79161 0.91941 -2.90935 -0.85428 1.71738 -0.29016 -2.33686 -1.29926 0.81777 -2.14904 -0.38077 1.82983 -0.07688 1.69139 -2.38119 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000005 0.004145 0.000731 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.064217e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 634.0088652688 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) -0.0272823410 0.000000 0.980413 0.000000 0.964467 1.565107 0.000000 4.627070 4.576655 5.543796 0.000000 3.798302 4.338326 4.505434 3.656888 0.000000 1.806567 2.314437 2.447520 4.384573 2.394517 0.000000 2.783375 1.845309 3.378178 4.392099 5.261422 3.593717 0.000000 3.187136 2.351383 3.815760 3.972301 5.486867 4.118202 0.980609 0.000000 4.673354 4.414668 5.609545 1.013557 4.178140 4.510075 3.840748 3.402135 0.000000 4.147559 3.848886 5.105024 1.695733 3.697606 3.771674 3.282099 3.107014 1.064955 0.000000 3.482911 2.504159 3.907088 5.271206 6.141165 4.338462 0.964412 1.567142 4.634976 4.071576 0.000000 4.458989 4.090670 5.336461 1.626280 4.747639 4.686743 3.368735 2.728808 1.000961 1.650695 4.123999 0.000000 4.437429 4.979323 5.155390 3.408428 0.975743 3.258312 5.822982 5.903382 4.114714 3.863749 6.744032 4.740062 0.000000 5.214428 5.818421 5.858164 4.259502 1.572701 3.918066 6.731196 6.849446 4.986542 4.738808 7.637693 5.659925 0.961604 0.000000 4.712194 4.974102 5.523274 1.587458 3.186815 4.414558 5.327236 4.962603 2.590413 3.058790 6.272857 2.993414 2.625017 3.370669 0.000000 4.560001 4.947347 5.356534 2.153926 2.313244 3.931209 5.509500 5.315328 3.078774 3.246843 6.466577 3.623074 1.645916 2.378310 0.995128 0.000000 2.750937 3.136304 3.429412 4.251031 1.836164 0.982352 4.092880 4.603419 4.390183 3.581224 4.839584 4.768617 2.784125 3.363802 4.316520 3.702235 0.000000 3.314221 3.692963 3.819036 5.165432 2.445983 1.568250 4.665555 5.299747 5.260062 4.385562 5.296000 5.659988 3.418798 3.799238 5.229675 4.551265 0.964335 0.000000 3.682383 3.320315 4.597184 2.987834 3.538098 3.040232 2.815212 3.081924 2.478783 1.418969 3.506021 2.857247 4.036359 4.851666 4.065590 3.972897 2.784508 3.406009 0.000000 3.275116 2.696368 4.125161 3.498724 4.130463 3.047578 1.899840 2.315125 2.901973 1.966584 2.536727 2.952267 4.700641 5.553765 4.583970 4.582991 3.071386 3.648348 0.976193 0.000000 3.294669 3.160899 4.183020 3.282358 2.749877 2.248871 3.199599 3.603227 3.054005 2.051783 3.934067 3.494737 3.399285 4.159849 4.008854 3.693313 1.836689 2.450247 0.979327 1.560682 0.000000 2.876489 3.072728 3.449938 3.115898 4.189496 3.765297 3.756650 3.326000 3.486918 3.686020 4.622664 3.060383 4.209687 5.081727 2.897638 3.305480 4.311742 5.215429 4.255096 4.137790 4.241503 0.000000 3.389597 3.697118 4.041624 2.597212 3.682311 3.841466 4.366745 3.961527 3.220619 3.521053 5.287789 3.032361 3.513122 4.354318 2.009097 2.435371 4.203014 5.137382 4.246393 4.350895 4.169422 0.970641 0.000000 1.958948 2.332987 2.517512 3.544219 3.781031 2.961981 3.428891 3.249067 3.853397 3.783082 4.292985 3.525915 3.997753 4.851664 3.334327 3.478224 3.636232 4.478225 4.023792 3.839923 3.845284 0.972194 1.567047 0.000000 4.037378 3.533018 4.730193 3.039538 5.573186 4.897065 2.770244 1.851953 2.638199 2.969948 3.403282 1.672276 5.683756 6.638961 3.970831 4.622641 5.291205 6.160693 3.718604 3.369994 4.282657 2.600019 3.072759 3.079905 0.000000 4.843620 4.323452 5.448616 3.721045 6.480354 5.827408 3.481091 2.505837 3.331295 3.808896 3.948314 2.332671 6.530779 7.475699 4.599962 5.353473 6.248954 7.118327 4.623234 4.251518 5.232005 3.184750 3.678631 3.781590 0.964435 0.000000 3.501998 3.209584 4.154262 2.944819 5.090195 4.463280 3.017304 2.250864 2.868064 3.189964 3.773459 2.059789 5.164209 6.105218 3.482550 4.104825 4.941037 5.841775 3.908800 3.626735 4.261977 1.626686 2.202575 2.206681 1.002898 1.599102 0.000000 5.621433 5.903468 6.396819 2.224590 3.896053 5.333184 6.225061 5.792853 3.218861 3.840434 7.159582 3.618756 3.167434 3.726294 0.964317 1.583097 5.201755 6.087860 4.938627 5.490590 4.912244 3.577376 2.653919 4.123451 4.610389 5.108545 4.139288 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:-.6382,1.897,1.4802;-1.4326,1.7925,.9153;-.8834,2.4753,2.2121;.6043,-1.9193,-.8223;2.7185,.9568,-.0283;.7753,2.2813,.4228;-2.5253,1.1357,-.4188;-2.7105,.19,-.2372;-.1641,-1.7125,-1.4501;-.1271,-.6845,-1.7255;-3.3607,1.5505,-.6642;-1.0155,-1.8308,-.9371;3.1825,.1086,.1037;4.129,.2776,.1229;1.6877,-2.037,.332;2.3642,-1.3109,.2601;1.4195,2.222,-.3165;1.6953,3.1211,-.5299;-.222,.7082,-1.98;-1.0803,1.0339,-1.648;.4593,1.275,-1.5634;-.4599,-.9374,1.9367;.398,-1.323,1.6971;-.3446,.0268,1.9837;-2.2505,-1.56,.1573;-2.908,-2.2341,.3657;-1.6782,-1.4073,.9666;2.1603,-2.8689,.4529; 0.8264383 0.6910327 0.5633223 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= 2.03D-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 -688.664899108532 -688.664899109 1 6.864425650048e+02 -2.882918221499e+03 8.738291744577e+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= 3.65D+01 1.28D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.38D-14 1.15D-09 XBig12= 1.34D+00 1.69D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.04D-02 1.16D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.36D-05 6.22D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 2.89D-08 1.55D-05. 49 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 1.89D-11 3.10D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 1.24D-14 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 472 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 80.631 0.241 78.426 0.848 -0.361 68.127 93.279 0.320 92.661 0.969 -0.348 81.408 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT8145.300S Tue Aug 1 13:04:31 2023 -19.32267 -19.29085 -19.28823 -19.28694 -19.28610 -19.28426 -19.27649 -19.26318 -19.25896 -1.22991 -1.18633 -1.17890 -1.17437 -1.17132 -1.17053 -1.16035 -1.14827 -1.14410 -0.73107 -0.72257 -0.70986 -0.70361 -0.70041 -0.69676 -0.69263 -0.68610 -0.68048 -0.67485 -0.60029 -0.58341 -0.56853 -0.56398 -0.56237 -0.54523 -0.53738 -0.52788 -0.51635 -0.49135 -0.48818 -0.48683 -0.48408 -0.47947 -0.47306 -0.45792 -0.45628 -0.14252 -0.10918 -0.10538 -0.08533 -0.07995 -0.06394 -0.04813 -0.04091 -0.02384 -0.02238 -0.01891 -0.01235 -0.00143 0.00135 0.01012 0.02598 0.03045 0.03298 0.03735 0.04334 0.04732 0.05469 0.06235 0.06983 0.08032 0.08445 0.09052 0.09145 0.10120 0.10218 0.10485 0.10723 0.11447 0.11636 0.12003 0.12818 0.12930 0.13455 0.14635 0.15038 0.16358 0.16472 0.17281 0.17735 0.18587 0.20962 0.22267 0.22897 0.26768 0.28390 0.29789 0.32024 0.32234 0.32710 0.35561 0.36280 0.37482 0.38281 0.39349 0.40361 0.41344 0.42553 0.42722 0.43761 0.44230 0.44877 0.46773 0.47652 0.48261 0.50165 0.51464 0.52302 0.54078 0.54659 0.75956 0.76488 0.76767 0.80616 0.80842 0.83076 0.83786 0.84042 0.84212 0.85325 0.86938 0.87931 0.88513 0.88843 0.90592 0.91157 0.91988 0.92778 0.93041 0.93562 0.94293 0.94542 0.94972 0.96437 0.98136 0.99166 1.01943 1.05328 1.07016 1.10104 1.11906 1.13125 1.13405 1.13879 1.14245 1.16692 1.19367 1.20382 1.21427 1.21933 1.23972 1.25549 1.27049 1.28631 1.29642 1.31736 1.32345 1.35429 1.35930 1.36964 1.37435 1.39707 1.41519 1.42244 1.43516 1.44007 1.45008 1.46248 1.48099 1.50210 1.52577 1.53670 1.54935 1.55479 1.59290 1.62691 1.64816 1.65501 1.66727 1.66983 1.70246 1.73476 1.74767 1.87498 1.87999 1.88471 1.89151 1.89529 1.92333 2.00840 2.02750 2.04890 2.10089 2.11272 2.11745 2.12204 2.14714 2.15122 2.17489 2.19989 2.20824 2.25356 2.27387 2.33807 2.37854 2.38109 2.38612 2.41255 2.42413 2.47142 2.49430 2.50064 2.51961 2.53246 2.56375 2.58909 2.61408 2.62637 2.65293 2.68481 2.71491 2.76623 2.90761 2.91872 2.92794 2.94437 2.94903 2.96788 2.97343 2.98855 2.99389 3.00797 3.01460 3.01695 3.04165 3.05796 3.06708 3.09533 3.13138 3.13578 3.14409 3.15522 3.16209 3.17356 3.18342 3.20152 3.21491 3.23260 3.42590 3.53014 3.54546 3.55106 3.56141 3.57437 3.58308 3.61359 3.63713 3.68306 3.72031 3.74119 3.74477 3.75114 3.76488 3.76855 3.77849 3.78661 3.81281 4.80467 4.82809 4.85335 4.86139 4.86727 4.88570 4.89143 4.89854 5.01428 5.18933 5.20539 5.24100 5.25226 5.28531 5.30765 5.32908 5.34727 5.48809 5.49683 5.50463 5.51328 5.52932 5.53771 5.54628 5.55795 5.55900 5.66610 49.73398 49.74417 49.75464 49.75688 49.76609 49.77534 49.78951 49.79371 49.81020 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 -0.691629 0.365952 0.334376 0.440756 0.391279 0.370640 -0.700301 0.361857 -0.536136 0.495272 0.349082 0.388002 -0.714332 0.336361 -0.764589 0.450035 -0.698060 0.330110 -0.634641 0.336660 0.378303 -0.624463 0.329147 0.355107 -0.757048 0.353176 0.412362 0.342723 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 0.008700 0.010637 0.787894 0.013307 0.028169 0.002690 0.080322 0.059790 0.008490 1.00000 -2.47327522e-01 7.38481143e-01 5.22054304e-01 8.06312474e+01 2.41420034e-01 7.84258981e+01 8.47944644e-01 -3.60973708e-01 6.81274865e+01 -6.5819 -3.0800 -1.6550 -0.0006 -0.0001 0.0006 29.0767 62.6239 75.3732 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 29.0717 62.6234 75.3726 76.5364 86.7390 92.3985 105.4487 114.9702 126.6682 149.3851 165.9561 177.8703 187.4505 192.7784 214.0894 237.2886 248.7677 264.1076 279.0524 318.7836 343.4011 353.5219 355.5835 381.2433 395.8328 407.9199 421.0194 457.3564 497.9446 505.9705 523.0761 547.6274 557.4006 592.4820 596.7019 646.7877 650.0246 672.0458 700.2540 748.7628 797.5711 812.3983 837.1243 871.2909 898.6981 928.4537 1020.5156 1117.5069 1350.7121 1615.6678 1632.4793 1642.1514 1651.5047 1661.7478 1664.3234 1680.9461 1697.7436 1779.7830 1836.2311 2136.7529 2910.8914 3082.0002 3200.0583 3259.8872 3459.4547 3512.3764 3542.8412 3547.4875 3608.2951 3631.4195 3661.4017 3739.2608 3846.8008 3849.0081 3849.5759 3851.5537 3853.6142 3889.9062 7.2082 5.8434 5.8631 6.2150 5.7561 5.8352 5.5640 1.1205 6.4067 4.4580 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#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/ CONF5 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 45 634.0088652688 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 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5.291205 6.160693 3.718604 3.369994 4.282657 2.600019 3.072759 3.079905 0.000000 4.843620 4.323452 5.448616 3.721045 6.480354 5.827408 3.481091 2.505837 3.331295 3.808896 3.948314 2.332671 6.530779 7.475699 4.599962 5.353473 6.248954 7.118327 4.623234 4.251518 5.232005 3.184750 3.678631 3.781590 0.964435 0.000000 3.501998 3.209584 4.154262 2.944819 5.090195 4.463280 3.017304 2.250864 2.868064 3.189964 3.773459 2.059789 5.164209 6.105218 3.482550 4.104825 4.941037 5.841775 3.908800 3.626735 4.261977 1.626686 2.202575 2.206681 1.002898 1.599102 0.000000 5.621433 5.903468 6.396819 2.224590 3.896053 5.333184 6.225061 5.792853 3.218861 3.840434 7.159582 3.618756 3.167434 3.726294 0.964317 1.583097 5.201755 6.087860 4.938627 5.490590 4.912244 3.577376 2.653919 4.123451 4.610389 5.108545 4.139288 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:-.6382,1.897,1.4802;-1.4326,1.7925,.9153;-.8834,2.4753,2.2121;.6043,-1.9193,-.8223;2.7185,.9568,-.0283;.7753,2.2813,.4228;-2.5253,1.1357,-.4188;-2.7105,.19,-.2372;-.1641,-1.7125,-1.4501;-.1271,-.6845,-1.7255;-3.3607,1.5505,-.6642;-1.0155,-1.8308,-.9371;3.1825,.1086,.1037;4.129,.2776,.1229;1.6877,-2.037,.332;2.3642,-1.3109,.2601;1.4195,2.222,-.3165;1.6953,3.1211,-.5299;-.222,.7082,-1.98;-1.0803,1.0339,-1.648;.4593,1.275,-1.5634;-.4599,-.9374,1.9367;.398,-1.323,1.6971;-.3446,.0268,1.9837;-2.2505,-1.56,.1573;-2.908,-2.2341,.3657;-1.6782,-1.4073,.9666;2.1603,-2.8689,.4529; 0.8264383 0.6910327 0.5633223 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= 2.03D-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 -688.664899108539 -688.664899109 1 6.864425852349e+02 -2.882918226663e+03 8.738291593913e+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. PT94.800S Tue Aug 1 13:04:43 2023 -19.32267 -19.29085 -19.28823 -19.28694 -19.28610 -19.28427 -19.27649 -19.26318 -19.25896 -1.22991 -1.18633 -1.17889 -1.17437 -1.17132 -1.17053 -1.16035 -1.14827 -1.14410 -0.73107 -0.72257 -0.70986 -0.70361 -0.70041 -0.69676 -0.69263 -0.68610 -0.68048 -0.67485 -0.60029 -0.58341 -0.56853 -0.56398 -0.56237 -0.54523 -0.53738 -0.52788 -0.51635 -0.49135 -0.48818 -0.48683 -0.48408 -0.47947 -0.47306 -0.45792 -0.45628 -0.14252 -0.10918 -0.10538 -0.08533 -0.07995 -0.06394 -0.04813 -0.04091 -0.02384 -0.02238 -0.01891 -0.01235 -0.00143 0.00135 0.01012 0.02598 0.03045 0.03298 0.03735 0.04334 0.04732 0.05469 0.06235 0.06983 0.08032 0.08445 0.09052 0.09145 0.10120 0.10218 0.10485 0.10723 0.11447 0.11636 0.12003 0.12818 0.12930 0.13455 0.14635 0.15038 0.16358 0.16472 0.17281 0.17735 0.18587 0.20962 0.22267 0.22897 0.26768 0.28390 0.29789 0.32024 0.32234 0.32710 0.35561 0.36280 0.37482 0.38281 0.39349 0.40361 0.41344 0.42553 0.42722 0.43761 0.44230 0.44877 0.46773 0.47652 0.48261 0.50165 0.51464 0.52302 0.54078 0.54659 0.75956 0.76488 0.76767 0.80616 0.80842 0.83076 0.83786 0.84042 0.84212 0.85325 0.86938 0.87931 0.88513 0.88843 0.90592 0.91157 0.91988 0.92778 0.93041 0.93562 0.94293 0.94542 0.94972 0.96437 0.98136 0.99166 1.01943 1.05328 1.07016 1.10104 1.11906 1.13125 1.13405 1.13879 1.14245 1.16692 1.19367 1.20382 1.21427 1.21933 1.23972 1.25549 1.27049 1.28631 1.29642 1.31736 1.32345 1.35429 1.35930 1.36964 1.37435 1.39706 1.41519 1.42244 1.43516 1.44007 1.45008 1.46248 1.48099 1.50210 1.52577 1.53670 1.54935 1.55479 1.59290 1.62691 1.64816 1.65501 1.66727 1.66983 1.70246 1.73476 1.74767 1.87498 1.87999 1.88471 1.89151 1.89529 1.92333 2.00840 2.02750 2.04890 2.10089 2.11272 2.11745 2.12204 2.14714 2.15122 2.17489 2.19990 2.20824 2.25356 2.27387 2.33807 2.37854 2.38109 2.38612 2.41255 2.42413 2.47142 2.49430 2.50064 2.51961 2.53246 2.56375 2.58909 2.61408 2.62637 2.65293 2.68481 2.71491 2.76623 2.90761 2.91872 2.92794 2.94437 2.94903 2.96788 2.97343 2.98855 2.99389 3.00797 3.01460 3.01695 3.04165 3.05796 3.06708 3.09533 3.13138 3.13578 3.14409 3.15522 3.16209 3.17356 3.18342 3.20152 3.21491 3.23260 3.42590 3.53014 3.54546 3.55106 3.56141 3.57437 3.58308 3.61359 3.63713 3.68306 3.72031 3.74119 3.74477 3.75114 3.76488 3.76855 3.77849 3.78661 3.81281 4.80467 4.82809 4.85335 4.86139 4.86727 4.88570 4.89143 4.89854 5.01428 5.18933 5.20539 5.24100 5.25226 5.28531 5.30765 5.32908 5.34727 5.48809 5.49683 5.50463 5.51328 5.52931 5.53771 5.54628 5.55795 5.55900 5.66610 49.73398 49.74417 49.75464 49.75688 49.76609 49.77533 49.78951 49.79370 49.81020 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 -0.691629 0.365953 0.334376 0.440756 0.391279 0.370639 -0.700300 0.361856 -0.536136 0.495272 0.349081 0.388003 -0.714333 0.336361 -0.764591 0.450036 -0.698059 0.330110 -0.634641 0.336660 0.378303 -0.624463 0.329146 0.355107 -0.757049 0.353176 0.412362 0.342724 1.00000 -0.6286 1.8770 1.3269 2.3831 -17.0239 -25.2495 -60.2216 -0.8548 0.5746 1.8628 17.1411 8.9155 -26.0566 -0.8548 0.5746 1.8628 8.2970 16.3599 16.4352 8.7597 1.7955 -1.9171 -6.2554 21.1392 15.4252 -7.1801 -544.2893 -587.0561 -577.2930 1.9201 33.2700 9.7674 -7.2266 -5.1934 53.2001 -155.0461 -277.5366 -205.5569 -36.0844 -17.4169 -20.4094 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS7 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF5 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6648991 RMSD=7.793e-09 Dipole=-0.7623029,-0.4699838,-0.2776276 Quadrupole=9.9315041,6.4493526,-16.3808567,-3.7796599,-1.6698742,-8.4833819 PG=C01 [X(H19O9)] 0 -1.9812624581 -1.2527127916 -0.8358880435 0 -2.3841574141 -0.4254300904 -0.4975254391 0 -2.6536022148 -1.7027720078 -1.3608667856 0 1.8847850529 1.0565447764 0.2274940961 0 1.1889323965 -2.4773007362 0.8603873479 0 -1.1514315692 -2.0919850491 0.5318430083 0 -2.5031287659 1.2303297481 0.3083716238 0 -1.9776027172 1.8730541889 -0.2134721846 0 1.2852227146 1.6978183652 0.7340419785 0 0.6104344849 1.1427572402 1.3428902904 0 -3.3445794795 1.6513046773 0.5201061484 0 0.7198436889 2.1793116305 0.0628983604 0 2.0980950926 -2.3310246501 0.537741255 0 2.6270201857 -3.1047670236 0.752784994 0 2.5727241278 -0.0525060291 -0.6762580565 0 2.5289973869 -0.9452130603 -0.2387176338 0 -0.5741429418 -2.2367506427 1.3133769811 0 -0.9999546891 -2.9027986657 1.8656512329 0 -0.4183158852 0.4490876113 2.0313439631 0 -1.2831835179 0.7295910655 1.6759926015 0 -0.4052112695 -0.5279092395 1.9651060662 0 0.1097555239 0.1919554972 -2.1830200275 0 1.0057806321 -0.0853666743 -1.9332697685 0 -0.5053353404 -0.4966974367 -1.8787478001 0 -0.4594935141 2.4786309274 -1.0843064456 0 -0.4565491887 3.2761604594 -1.626591537 0 -0.2741284947 1.6881769303 -1.6730563058 0 3.4775332887 0.0817685088 -0.9815407568 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9813,-1.2527,-.8359;-2.3842,-.4254,-.4975;-2.6536,-1.7028,-1.3609;1.8848,1.0565,.2275;1.1889,-2.4773,.8604;-1.1514,-2.092,.5318;-2.5031,1.2303,.3084;-1.9776,1.8731,-.2135;1.2852,1.6978,.734;.6104,1.1428,1.3429;-3.3446,1.6513,.5201;.7198,2.1793,.0629;2.0981,-2.331,.5377;2.627,-3.1048,.7528;2.5727,-.0525,-.6763;2.529,-.9452,-.2387;-.5741,-2.2368,1.3134;-1,-2.9028,1.8657;-.4183,.4491,2.0313;-1.2832,.7296,1.676;-.4052,-.5279,1.9651;.1098,.192,-2.183;1.0058,-.0854,-1.9333;-.5053,-.4967,-1.8787;-.4595,2.4786,-1.0843;-.4565,3.2762,-1.6266;-.2741,1.6882,-1.6731;3.4775,.0818,-.9815; 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/ CONF5 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 45 634.0088652688 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) -0.0272823410 0.000000 0.980413 0.000000 0.964467 1.565107 0.000000 4.627070 4.576655 5.543796 0.000000 3.798302 4.338326 4.505434 3.656888 0.000000 1.806567 2.314437 2.447520 4.384573 2.394517 0.000000 2.783375 1.845309 3.378178 4.392099 5.261422 3.593717 0.000000 3.187136 2.351383 3.815760 3.972301 5.486867 4.118202 0.980609 0.000000 4.673354 4.414668 5.609545 1.013557 4.178140 4.510075 3.840748 3.402135 0.000000 4.147559 3.848886 5.105024 1.695733 3.697606 3.771674 3.282099 3.107014 1.064955 0.000000 3.482911 2.504159 3.907088 5.271206 6.141165 4.338462 0.964412 1.567142 4.634976 4.071576 0.000000 4.458989 4.090670 5.336461 1.626280 4.747639 4.686743 3.368735 2.728808 1.000961 1.650695 4.123999 0.000000 4.437429 4.979323 5.155390 3.408428 0.975743 3.258312 5.822982 5.903382 4.114714 3.863749 6.744032 4.740062 0.000000 5.214428 5.818421 5.858164 4.259502 1.572701 3.918066 6.731196 6.849446 4.986542 4.738808 7.637693 5.659925 0.961604 0.000000 4.712194 4.974102 5.523274 1.587458 3.186815 4.414558 5.327236 4.962603 2.590413 3.058790 6.272857 2.993414 2.625017 3.370669 0.000000 4.560001 4.947347 5.356534 2.153926 2.313244 3.931209 5.509500 5.315328 3.078774 3.246843 6.466577 3.623074 1.645916 2.378310 0.995128 0.000000 2.750937 3.136304 3.429412 4.251031 1.836164 0.982352 4.092880 4.603419 4.390183 3.581224 4.839584 4.768617 2.784125 3.363802 4.316520 3.702235 0.000000 3.314221 3.692963 3.819036 5.165432 2.445983 1.568250 4.665555 5.299747 5.260062 4.385562 5.296000 5.659988 3.418798 3.799238 5.229675 4.551265 0.964335 0.000000 3.682383 3.320315 4.597184 2.987834 3.538098 3.040232 2.815212 3.081924 2.478783 1.418969 3.506021 2.857247 4.036359 4.851666 4.065590 3.972897 2.784508 3.406009 0.000000 3.275116 2.696368 4.125161 3.498724 4.130463 3.047578 1.899840 2.315125 2.901973 1.966584 2.536727 2.952267 4.700641 5.553765 4.583970 4.582991 3.071386 3.648348 0.976193 0.000000 3.294669 3.160899 4.183020 3.282358 2.749877 2.248871 3.199599 3.603227 3.054005 2.051783 3.934067 3.494737 3.399285 4.159849 4.008854 3.693313 1.836689 2.450247 0.979327 1.560682 0.000000 2.876489 3.072728 3.449938 3.115898 4.189496 3.765297 3.756650 3.326000 3.486918 3.686020 4.622664 3.060383 4.209687 5.081727 2.897638 3.305480 4.311742 5.215429 4.255096 4.137790 4.241503 0.000000 3.389597 3.697118 4.041624 2.597212 3.682311 3.841466 4.366745 3.961527 3.220619 3.521053 5.287789 3.032361 3.513122 4.354318 2.009097 2.435371 4.203014 5.137382 4.246393 4.350895 4.169422 0.970641 0.000000 1.958948 2.332987 2.517512 3.544219 3.781031 2.961981 3.428891 3.249067 3.853397 3.783082 4.292985 3.525915 3.997753 4.851664 3.334327 3.478224 3.636232 4.478225 4.023792 3.839923 3.845284 0.972194 1.567047 0.000000 4.037378 3.533018 4.730193 3.039538 5.573186 4.897065 2.770244 1.851953 2.638199 2.969948 3.403282 1.672276 5.683756 6.638961 3.970831 4.622641 5.291205 6.160693 3.718604 3.369994 4.282657 2.600019 3.072759 3.079905 0.000000 4.843620 4.323452 5.448616 3.721045 6.480354 5.827408 3.481091 2.505837 3.331295 3.808896 3.948314 2.332671 6.530779 7.475699 4.599962 5.353473 6.248954 7.118327 4.623234 4.251518 5.232005 3.184750 3.678631 3.781590 0.964435 0.000000 3.501998 3.209584 4.154262 2.944819 5.090195 4.463280 3.017304 2.250864 2.868064 3.189964 3.773459 2.059789 5.164209 6.105218 3.482550 4.104825 4.941037 5.841775 3.908800 3.626735 4.261977 1.626686 2.202575 2.206681 1.002898 1.599102 0.000000 5.621433 5.903468 6.396819 2.224590 3.896053 5.333184 6.225061 5.792853 3.218861 3.840434 7.159582 3.618756 3.167434 3.726294 0.964317 1.583097 5.201755 6.087860 4.938627 5.490590 4.912244 3.577376 2.653919 4.123451 4.610389 5.108545 4.139288 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:-.6382,1.897,1.4802;-1.4326,1.7925,.9153;-.8834,2.4753,2.2121;.6043,-1.9193,-.8223;2.7185,.9568,-.0283;.7753,2.2813,.4228;-2.5253,1.1357,-.4188;-2.7105,.19,-.2372;-.1641,-1.7125,-1.4501;-.1271,-.6845,-1.7255;-3.3607,1.5505,-.6642;-1.0155,-1.8308,-.9371;3.1825,.1086,.1037;4.129,.2776,.1229;1.6877,-2.037,.332;2.3642,-1.3109,.2601;1.4195,2.222,-.3165;1.6953,3.1211,-.5299;-.222,.7082,-1.98;-1.0803,1.0339,-1.648;.4593,1.275,-1.5634;-.4599,-.9374,1.9367;.398,-1.323,1.6971;-.3446,.0268,1.9837;-2.2505,-1.56,.1573;-2.908,-2.2341,.3657;-1.6782,-1.4073,.9666;2.1603,-2.8689,.4529; 0.8264383 0.6910327 0.5633223 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= 2.03D-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 -688.664899108538 -688.664899109 1 6.864425852349e+02 -2.882918226663e+03 8.738291593913e+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. PT1778.200S Tue Aug 1 13:08:56 2023 -19.32267 -19.29085 -19.28823 -19.28694 -19.28610 -19.28427 -19.27649 -19.26318 -19.25896 -1.22991 -1.18633 -1.17889 -1.17437 -1.17132 -1.17053 -1.16035 -1.14827 -1.14410 -0.73107 -0.72257 -0.70986 -0.70361 -0.70041 -0.69676 -0.69263 -0.68610 -0.68048 -0.67485 -0.60029 -0.58341 -0.56853 -0.56398 -0.56237 -0.54523 -0.53738 -0.52788 -0.51635 -0.49135 -0.48818 -0.48683 -0.48408 -0.47947 -0.47306 -0.45792 -0.45628 -0.14252 -0.10918 -0.10538 -0.08533 -0.07995 -0.06394 -0.04813 -0.04091 -0.02384 -0.02238 -0.01891 -0.01235 -0.00143 0.00135 0.01012 0.02598 0.03045 0.03298 0.03735 0.04334 0.04732 0.05469 0.06235 0.06983 0.08032 0.08445 0.09052 0.09145 0.10120 0.10218 0.10485 0.10723 0.11447 0.11636 0.12003 0.12818 0.12930 0.13455 0.14635 0.15038 0.16358 0.16472 0.17281 0.17735 0.18587 0.20962 0.22267 0.22897 0.26768 0.28390 0.29789 0.32024 0.32234 0.32710 0.35561 0.36280 0.37482 0.38281 0.39349 0.40361 0.41344 0.42553 0.42722 0.43761 0.44230 0.44877 0.46773 0.47652 0.48261 0.50165 0.51464 0.52302 0.54078 0.54659 0.75956 0.76488 0.76767 0.80616 0.80842 0.83076 0.83786 0.84042 0.84212 0.85325 0.86938 0.87931 0.88513 0.88843 0.90592 0.91157 0.91988 0.92778 0.93041 0.93562 0.94293 0.94542 0.94972 0.96437 0.98136 0.99166 1.01943 1.05328 1.07016 1.10104 1.11906 1.13125 1.13405 1.13879 1.14245 1.16692 1.19367 1.20382 1.21427 1.21933 1.23972 1.25549 1.27049 1.28631 1.29642 1.31736 1.32345 1.35429 1.35930 1.36964 1.37435 1.39706 1.41519 1.42244 1.43516 1.44007 1.45008 1.46248 1.48099 1.50210 1.52577 1.53670 1.54935 1.55479 1.59290 1.62691 1.64816 1.65501 1.66727 1.66983 1.70246 1.73476 1.74767 1.87498 1.87999 1.88471 1.89151 1.89529 1.92333 2.00840 2.02750 2.04890 2.10089 2.11272 2.11745 2.12204 2.14714 2.15122 2.17489 2.19990 2.20824 2.25356 2.27387 2.33807 2.37854 2.38109 2.38612 2.41255 2.42413 2.47142 2.49430 2.50064 2.51961 2.53246 2.56375 2.58909 2.61408 2.62637 2.65293 2.68481 2.71491 2.76623 2.90761 2.91872 2.92794 2.94437 2.94903 2.96788 2.97343 2.98855 2.99389 3.00797 3.01460 3.01695 3.04165 3.05796 3.06708 3.09533 3.13138 3.13578 3.14409 3.15522 3.16209 3.17356 3.18342 3.20152 3.21491 3.23260 3.42590 3.53014 3.54546 3.55106 3.56141 3.57437 3.58308 3.61359 3.63713 3.68306 3.72031 3.74119 3.74477 3.75114 3.76488 3.76855 3.77849 3.78661 3.81281 4.80467 4.82809 4.85335 4.86139 4.86727 4.88570 4.89143 4.89854 5.01428 5.18933 5.20539 5.24100 5.25226 5.28531 5.30765 5.32908 5.34727 5.48809 5.49683 5.50463 5.51328 5.52931 5.53771 5.54628 5.55795 5.55900 5.66610 49.73398 49.74417 49.75464 49.75688 49.76609 49.77533 49.78951 49.79370 49.81020 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 -0.691629 0.365953 0.334376 0.440756 0.391279 0.370639 -0.700300 0.361856 -0.536136 0.495272 0.349081 0.388003 -0.714333 0.336361 -0.764591 0.450036 -0.698059 0.330110 -0.634641 0.336660 0.378303 -0.624463 0.329146 0.355107 -0.757049 0.353176 0.412362 0.342724 1.00000 -0.6286 1.8770 1.3269 2.3831 -17.0239 -25.2495 -60.2216 -0.8548 0.5746 1.8628 17.1411 8.9155 -26.0566 -0.8548 0.5746 1.8628 8.2970 16.3599 16.4352 8.7597 1.7955 -1.9171 -6.2554 21.1392 15.4252 -7.1801 -544.2893 -587.0561 -577.2930 1.9201 33.2700 9.7674 -7.2266 -5.1934 53.2001 -155.0461 -277.5366 -205.5569 -36.0844 -17.4169 -20.4094 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS7 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF5 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6648991 RMSD=7.793e-09 Dipole=-0.7623029,-0.4699838,-0.2776276 Quadrupole=9.9315041,6.4493526,-16.3808567,-3.7796599,-1.6698742,-8.4833819 PG=C01 [X(H19O9)] 0 -1.9812624581 -1.2527127916 -0.8358880435 0 -2.3841574141 -0.4254300904 -0.4975254391 0 -2.6536022148 -1.7027720078 -1.3608667856 0 1.8847850529 1.0565447764 0.2274940961 0 1.1889323965 -2.4773007362 0.8603873479 0 -1.1514315692 -2.0919850491 0.5318430083 0 -2.5031287659 1.2303297481 0.3083716238 0 -1.9776027172 1.8730541889 -0.2134721846 0 1.2852227146 1.6978183652 0.7340419785 0 0.6104344849 1.1427572402 1.3428902904 0 -3.3445794795 1.6513046773 0.5201061484 0 0.7198436889 2.1793116305 0.0628983604 0 2.0980950926 -2.3310246501 0.537741255 0 2.6270201857 -3.1047670236 0.752784994 0 2.5727241278 -0.0525060291 -0.6762580565 0 2.5289973869 -0.9452130603 -0.2387176338 0 -0.5741429418 -2.2367506427 1.3133769811 0 -0.9999546891 -2.9027986657 1.8656512329 0 -0.4183158852 0.4490876113 2.0313439631 0 -1.2831835179 0.7295910655 1.6759926015 0 -0.4052112695 -0.5279092395 1.9651060662 0 0.1097555239 0.1919554972 -2.1830200275 0 1.0057806321 -0.0853666743 -1.9332697685 0 -0.5053353404 -0.4966974367 -1.8787478001 0 -0.4594935141 2.4786309274 -1.0843064456 0 -0.4565491887 3.2761604594 -1.626591537 0 -0.2741284947 1.6881769303 -1.6730563058 0 3.4775332887 0.0817685088 -0.9815407568 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9813,-1.2527,-.8359;-2.3842,-.4254,-.4975;-2.6536,-1.7028,-1.3609;1.8848,1.0565,.2275;1.1889,-2.4773,.8604;-1.1514,-2.092,.5318;-2.5031,1.2303,.3084;-1.9776,1.8731,-.2135;1.2852,1.6978,.734;.6104,1.1428,1.3429;-3.3446,1.6513,.5201;.7198,2.1793,.0629;2.0981,-2.331,.5377;2.627,-3.1048,.7528;2.5727,-.0525,-.6763;2.529,-.9452,-.2387;-.5741,-2.2368,1.3134;-1,-2.9028,1.8657;-.4183,.4491,2.0313;-1.2832,.7296,1.676;-.4052,-.5279,1.9651;.1098,.192,-2.183;1.0058,-.0854,-1.9333;-.5053,-.4967,-1.8787;-.4595,2.4786,-1.0843;-.4565,3.2762,-1.6266;-.2741,1.6882,-1.6731;3.4775,.0818,-.9815; 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/ CONF5 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 45 634.0088652688 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) -0.0272823410 0.000000 0.980413 0.000000 0.964467 1.565107 0.000000 4.627070 4.576655 5.543796 0.000000 3.798302 4.338326 4.505434 3.656888 0.000000 1.806567 2.314437 2.447520 4.384573 2.394517 0.000000 2.783375 1.845309 3.378178 4.392099 5.261422 3.593717 0.000000 3.187136 2.351383 3.815760 3.972301 5.486867 4.118202 0.980609 0.000000 4.673354 4.414668 5.609545 1.013557 4.178140 4.510075 3.840748 3.402135 0.000000 4.147559 3.848886 5.105024 1.695733 3.697606 3.771674 3.282099 3.107014 1.064955 0.000000 3.482911 2.504159 3.907088 5.271206 6.141165 4.338462 0.964412 1.567142 4.634976 4.071576 0.000000 4.458989 4.090670 5.336461 1.626280 4.747639 4.686743 3.368735 2.728808 1.000961 1.650695 4.123999 0.000000 4.437429 4.979323 5.155390 3.408428 0.975743 3.258312 5.822982 5.903382 4.114714 3.863749 6.744032 4.740062 0.000000 5.214428 5.818421 5.858164 4.259502 1.572701 3.918066 6.731196 6.849446 4.986542 4.738808 7.637693 5.659925 0.961604 0.000000 4.712194 4.974102 5.523274 1.587458 3.186815 4.414558 5.327236 4.962603 2.590413 3.058790 6.272857 2.993414 2.625017 3.370669 0.000000 4.560001 4.947347 5.356534 2.153926 2.313244 3.931209 5.509500 5.315328 3.078774 3.246843 6.466577 3.623074 1.645916 2.378310 0.995128 0.000000 2.750937 3.136304 3.429412 4.251031 1.836164 0.982352 4.092880 4.603419 4.390183 3.581224 4.839584 4.768617 2.784125 3.363802 4.316520 3.702235 0.000000 3.314221 3.692963 3.819036 5.165432 2.445983 1.568250 4.665555 5.299747 5.260062 4.385562 5.296000 5.659988 3.418798 3.799238 5.229675 4.551265 0.964335 0.000000 3.682383 3.320315 4.597184 2.987834 3.538098 3.040232 2.815212 3.081924 2.478783 1.418969 3.506021 2.857247 4.036359 4.851666 4.065590 3.972897 2.784508 3.406009 0.000000 3.275116 2.696368 4.125161 3.498724 4.130463 3.047578 1.899840 2.315125 2.901973 1.966584 2.536727 2.952267 4.700641 5.553765 4.583970 4.582991 3.071386 3.648348 0.976193 0.000000 3.294669 3.160899 4.183020 3.282358 2.749877 2.248871 3.199599 3.603227 3.054005 2.051783 3.934067 3.494737 3.399285 4.159849 4.008854 3.693313 1.836689 2.450247 0.979327 1.560682 0.000000 2.876489 3.072728 3.449938 3.115898 4.189496 3.765297 3.756650 3.326000 3.486918 3.686020 4.622664 3.060383 4.209687 5.081727 2.897638 3.305480 4.311742 5.215429 4.255096 4.137790 4.241503 0.000000 3.389597 3.697118 4.041624 2.597212 3.682311 3.841466 4.366745 3.961527 3.220619 3.521053 5.287789 3.032361 3.513122 4.354318 2.009097 2.435371 4.203014 5.137382 4.246393 4.350895 4.169422 0.970641 0.000000 1.958948 2.332987 2.517512 3.544219 3.781031 2.961981 3.428891 3.249067 3.853397 3.783082 4.292985 3.525915 3.997753 4.851664 3.334327 3.478224 3.636232 4.478225 4.023792 3.839923 3.845284 0.972194 1.567047 0.000000 4.037378 3.533018 4.730193 3.039538 5.573186 4.897065 2.770244 1.851953 2.638199 2.969948 3.403282 1.672276 5.683756 6.638961 3.970831 4.622641 5.291205 6.160693 3.718604 3.369994 4.282657 2.600019 3.072759 3.079905 0.000000 4.843620 4.323452 5.448616 3.721045 6.480354 5.827408 3.481091 2.505837 3.331295 3.808896 3.948314 2.332671 6.530779 7.475699 4.599962 5.353473 6.248954 7.118327 4.623234 4.251518 5.232005 3.184750 3.678631 3.781590 0.964435 0.000000 3.501998 3.209584 4.154262 2.944819 5.090195 4.463280 3.017304 2.250864 2.868064 3.189964 3.773459 2.059789 5.164209 6.105218 3.482550 4.104825 4.941037 5.841775 3.908800 3.626735 4.261977 1.626686 2.202575 2.206681 1.002898 1.599102 0.000000 5.621433 5.903468 6.396819 2.224590 3.896053 5.333184 6.225061 5.792853 3.218861 3.840434 7.159582 3.618756 3.167434 3.726294 0.964317 1.583097 5.201755 6.087860 4.938627 5.490590 4.912244 3.577376 2.653919 4.123451 4.610389 5.108545 4.139288 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:-.6382,1.897,1.4802;-1.4326,1.7925,.9153;-.8834,2.4753,2.2121;.6043,-1.9193,-.8223;2.7185,.9568,-.0283;.7753,2.2813,.4228;-2.5253,1.1357,-.4188;-2.7105,.19,-.2372;-.1641,-1.7125,-1.4501;-.1271,-.6845,-1.7255;-3.3607,1.5505,-.6642;-1.0155,-1.8308,-.9371;3.1825,.1086,.1037;4.129,.2776,.1229;1.6877,-2.037,.332;2.3642,-1.3109,.2601;1.4195,2.222,-.3165;1.6953,3.1211,-.5299;-.222,.7082,-1.98;-1.0803,1.0339,-1.648;.4593,1.275,-1.5634;-.4599,-.9374,1.9367;.398,-1.323,1.6971;-.3446,.0268,1.9837;-2.2505,-1.56,.1573;-2.908,-2.2341,.3657;-1.6782,-1.4073,.9666;2.1603,-2.8689,.4529; 0.8264383 0.6910327 0.5633223 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= 1.20D-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 -688.672636943160 -688.691196662365 -0.018559719205 -688.691293291106 -0.000096628740 -688.691341316363 -0.000048025257 -688.691350455808 -0.000009139446 -688.691350709852 -0.000000254043 -688.691350757326 -0.000000047474 -688.691350760647 -0.000000003321 -688.691350760722 -0.000000000075 -688.691350761 9 6.863722608435e+02 -2.882985314596e+03 8.739401200641e+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. PT2438.700S Tue Aug 1 13:14:01 2023 -19.32240 -19.28950 -19.28674 -19.28576 -19.28481 -19.28356 -19.27669 -19.26273 -19.25885 -1.22847 -1.18428 -1.17698 -1.17302 -1.16957 -1.16851 -1.15884 -1.14683 -1.14265 -0.72958 -0.72122 -0.70778 -0.70151 -0.69889 -0.69489 -0.69052 -0.68477 -0.67904 -0.67354 -0.59987 -0.58261 -0.56802 -0.56337 -0.56161 -0.54516 -0.53734 -0.52762 -0.51629 -0.49066 -0.48738 -0.48655 -0.48339 -0.47865 -0.47385 -0.45843 -0.45676 -0.14271 -0.10986 -0.10601 -0.08587 -0.08056 -0.06478 -0.04927 -0.04155 -0.02405 -0.02254 -0.01896 -0.01300 -0.00181 0.00065 0.00937 0.02424 0.02829 0.03098 0.03623 0.04209 0.04561 0.05314 0.05920 0.06703 0.07632 0.08182 0.08703 0.08769 0.09784 0.09956 0.10232 0.10357 0.11251 0.11420 0.11717 0.12551 0.12770 0.13153 0.14024 0.14766 0.15461 0.16259 0.16436 0.17101 0.18029 0.20445 0.21713 0.21866 0.24144 0.26918 0.28460 0.30030 0.31081 0.31590 0.32780 0.33087 0.33195 0.34976 0.35414 0.36021 0.36988 0.38552 0.38957 0.39490 0.40092 0.40988 0.41500 0.42320 0.43287 0.44085 0.45066 0.45488 0.45838 0.47055 0.48173 0.48305 0.49856 0.51190 0.52644 0.53170 0.53856 0.55126 0.56531 0.57269 0.58950 0.60611 0.62158 0.62468 0.64079 0.65787 0.67325 0.67742 0.68634 0.69432 0.69907 0.71306 0.72117 0.72556 0.72897 0.73327 0.73444 0.75015 0.75372 0.76328 0.76863 0.77645 0.78683 0.78907 0.79636 0.80141 0.80633 0.81621 0.82692 0.82787 0.83350 0.83861 0.84540 0.86122 0.86774 0.87764 0.88430 0.88995 0.89947 0.91770 0.91828 0.93065 0.94276 0.95198 0.96035 0.96436 0.96955 0.97391 0.98184 0.99834 1.00504 1.02093 1.02396 1.03441 1.04784 1.04893 1.05789 1.07137 1.08000 1.09091 1.10006 1.10281 1.11202 1.13555 1.13960 1.14660 1.15075 1.16587 1.17703 1.18511 1.20267 1.21499 1.22032 1.23436 1.24832 1.25762 1.26736 1.27172 1.28394 1.29054 1.29538 1.31843 1.33663 1.34897 1.35292 1.36298 1.37554 1.38689 1.39383 1.40055 1.41092 1.42187 1.43944 1.45822 1.46770 1.48699 1.49899 1.51267 1.54719 1.55374 1.56361 1.57378 1.58908 1.59760 1.62524 1.65354 1.67447 1.68713 1.71982 1.75329 1.76201 1.78007 1.80491 1.82897 1.87184 1.88527 1.93495 1.94792 1.96839 2.01256 2.03225 2.04936 2.06718 2.08085 2.09150 2.12732 2.17445 2.20090 2.55839 2.58764 2.59172 2.60401 2.60928 2.62594 2.63412 2.64967 2.66351 2.67082 2.70221 2.72692 2.76259 2.76491 2.81225 2.82368 2.85532 2.85955 2.90535 2.93476 2.96540 2.97625 3.00792 3.02800 3.03253 3.05361 3.07841 3.09496 3.10025 3.11851 3.13543 3.15400 3.16318 3.16928 3.18182 3.19997 3.21514 3.21607 3.22326 3.23792 3.24914 3.25027 3.26362 3.26903 3.28687 3.29015 3.29321 3.31273 3.31779 3.32633 3.33268 3.34921 3.35071 3.35324 3.36389 3.37415 3.37977 3.38947 3.39424 3.41180 3.42376 3.44909 3.45448 3.46643 3.62247 3.64344 3.66647 3.67713 3.70227 3.72583 3.74023 3.77107 3.79301 3.83338 3.86280 3.86657 3.87739 3.89728 3.91971 3.92901 3.93473 3.95322 3.95606 3.97131 3.98581 4.00995 4.04187 4.05090 4.06615 4.08705 4.10196 4.15014 4.17123 4.19268 4.20466 4.22842 4.22982 4.25148 4.25594 4.26520 4.27772 4.30519 4.46882 4.47192 4.48847 4.49110 4.49800 4.51391 4.53154 4.56380 4.58831 4.64611 4.67013 4.68008 4.68802 4.70934 4.71718 4.73967 4.74376 4.74884 4.78957 4.87018 4.90719 4.93784 4.95731 4.98743 4.99772 5.01451 5.02060 5.03128 5.05617 5.06298 5.06969 5.07650 5.08250 5.08411 5.09795 5.10183 5.11336 5.12356 5.13438 5.15539 5.16350 5.17259 5.18718 5.19747 5.20038 5.20772 5.22446 5.23268 5.23553 5.24708 5.25426 5.25713 5.26781 5.29843 5.30524 5.32757 5.33166 5.33771 5.35032 5.37600 5.38880 5.39982 5.40590 5.41428 5.42313 5.42730 5.43750 5.44192 5.45030 5.45750 5.46025 5.47438 5.50983 5.52431 5.54246 5.56226 5.58205 5.59143 5.59491 5.61265 5.61882 5.62687 5.63346 5.64368 5.66914 5.67593 5.68649 5.70832 5.73765 5.75652 6.53426 6.65554 6.76316 6.78697 6.81157 6.82125 6.82923 6.85224 6.86309 6.86907 6.87275 6.88169 6.89461 6.91159 6.92821 6.93838 6.95239 6.99314 7.02210 14.20303 14.20583 14.20850 14.21188 14.22281 14.23302 14.24061 14.24487 14.25105 14.25365 14.26210 14.26647 14.27494 14.28344 14.29113 14.29701 14.30719 14.31720 14.32235 14.33009 14.33462 14.33736 14.34422 14.35878 14.36858 14.38438 14.40270 14.52411 14.52826 14.52882 14.53761 14.54090 14.55042 14.57662 14.58106 14.67543 14.77401 14.86541 14.88221 14.89874 14.89988 14.90287 14.91472 14.93666 14.95876 49.84268 49.85887 49.87163 49.87896 49.89881 49.90788 49.92037 49.94148 49.94887 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 -0.659916 0.375386 0.291586 0.494821 0.381679 0.404798 -0.651197 0.367417 -0.654831 0.612301 0.303889 0.409253 -0.630183 0.256391 -0.723627 0.458117 -0.678396 0.283015 -0.666557 0.322338 0.372819 -0.619148 0.308149 0.330023 -0.761014 0.301770 0.482492 0.288623 1.00000 -0.6291 1.7010 1.1830 2.1653 -17.4960 -25.3370 -59.0693 -0.8215 0.5592 1.7937 16.4714 8.6305 -25.1019 -0.8215 0.5592 1.7937 7.8735 14.9698 15.2667 8.4504 1.2297 -2.1358 -6.4060 20.1692 14.7725 -7.0609 -552.7017 -588.9066 -567.1028 1.2635 33.3867 9.4608 -6.7855 -6.1277 52.2062 -156.4741 -276.9096 -202.9250 -36.1811 -17.0004 -19.5401 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS7 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF5 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6913508 RMSD=7.106e-09 Dipole=-0.7059803,-0.4067135,-0.2488438 Quadrupole=9.5665075,6.2125295,-15.779037,-3.6134806,-1.6231437,-8.1733016 PG=C01 [X(H19O9)] 0 -1.9812624581 -1.2527127916 -0.8358880435 0 -2.3841574141 -0.4254300904 -0.4975254391 0 -2.6536022148 -1.7027720078 -1.3608667856 0 1.8847850529 1.0565447764 0.2274940961 0 1.1889323965 -2.4773007362 0.8603873479 0 -1.1514315692 -2.0919850491 0.5318430083 0 -2.5031287659 1.2303297481 0.3083716238 0 -1.9776027172 1.8730541889 -0.2134721846 0 1.2852227146 1.6978183652 0.7340419785 0 0.6104344849 1.1427572402 1.3428902904 0 -3.3445794795 1.6513046773 0.5201061484 0 0.7198436889 2.1793116305 0.0628983604 0 2.0980950926 -2.3310246501 0.537741255 0 2.6270201857 -3.1047670236 0.752784994 0 2.5727241278 -0.0525060291 -0.6762580565 0 2.5289973869 -0.9452130603 -0.2387176338 0 -0.5741429418 -2.2367506427 1.3133769811 0 -0.9999546891 -2.9027986657 1.8656512329 0 -0.4183158852 0.4490876113 2.0313439631 0 -1.2831835179 0.7295910655 1.6759926015 0 -0.4052112695 -0.5279092395 1.9651060662 0 0.1097555239 0.1919554972 -2.1830200275 0 1.0057806321 -0.0853666743 -1.9332697685 0 -0.5053353404 -0.4966974367 -1.8787478001 0 -0.4594935141 2.4786309274 -1.0843064456 0 -0.4565491887 3.2761604594 -1.626591537 0 -0.2741284947 1.6881769303 -1.6730563058 0 3.4775332887 0.0817685088 -0.9815407568