Gaussian 16 GINC-CIBELES2-192 LAMSABHI Optimization basicity/ CONF12 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:2.1478,-1.4142,.8774;1.4707,-1.8595,.3406;1.712,-1.1715,1.7012;1.7516,1.7254,.2709;.3522,-1.4398,-1.6435;-4.6718,-1.6383,1.3709;-1.7266,-.3797,.4302;-1.28,-1.1137,-.0312;.9252,2.1551,.6541;.6106,1.5637,1.4171;-2.6699,-.6341,.5439;.164,2.0838,-.0998;.0535,-2.0418,-.9337;-.1029,-2.9001,-1.336;2.773,.708,-.4397;3.7097,.9258,-.4549;-4.2953,-1.128,.6504;-5.0148,-.6123,.28;.023,.4019,2.292;-.7353,.0512,1.765;-.3005,.6199,3.1704;.9919,.0428,-2.4922;1.2423,.0401,-3.42;1.7803,.308,-1.983;-.8194,1.7521,-1.0338;-.3858,1.3314,-1.7939;-1.3526,1.0449,-.6082;2.6583,-.1431,.0856; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228805/Gau-18146.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228805/" 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/ CONF12 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 4 4 5 5 6 7 7 7 7 8 9 9 10 11 12 13 15 15 15 17 19 19 22 22 22 25 25 2 3 28 13 9 15 13 22 17 8 11 20 27 13 10 12 19 17 25 14 16 24 28 18 20 21 23 24 26 26 27 0.9721 0.9631 1.5821 1.9146 1.0072 1.6073 0.9774 1.8242 0.9599 0.9752 0.9836 1.7176 1.8022 1.8586 1.0153 1.0737 1.5686 1.7021 1.3963 0.9607 0.9618 1.8781 1.0067 0.9596 0.9878 0.9611 0.961 0.9753 2.0115 0.971 0.9826 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 2 2 3 1 9 13 8 8 8 11 11 20 7 4 4 10 2 2 2 5 5 8 4 4 4 16 16 24 6 6 11 10 10 20 7 5 5 5 23 23 24 15 12 12 26 22 7 1 1 1 2 4 5 7 7 7 7 7 7 8 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 19 19 19 20 22 22 22 22 22 22 24 25 25 25 26 27 3 28 28 13 15 22 11 20 27 20 27 27 13 10 12 12 5 8 14 8 14 14 16 24 28 24 28 28 11 18 18 20 21 21 19 23 24 26 24 26 26 22 26 27 27 25 25 105.813 108.4509 111.8206 157.9334 163.6801 161.0167 107.4175 106.9882 103.1362 121.9083 118.0396 97.4483 159.1006 106.9561 106.6336 105.6184 101.4456 99.2249 118.9666 105.3232 107.2216 122.1827 118.8539 99.3347 103.4184 123.3647 108.1011 100.8644 125.1544 106.3365 122.4073 104.6481 117.895 108.0482 161.2239 122.5647 105.1591 96.8322 107.1087 121.0308 101.4331 156.0953 108.1826 105.2775 105.6438 148.7827 158.6057 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A48 A49 A50 A51 A52 A53 A54 A55 9 7 9 1 9 7 9 1 10 11 12 28 10 11 12 28 19 17 25 15 19 17 25 15 5 14 2 5 5 14 2 5 -1 -1 -1 -1 -2 -2 -2 -2 165.4929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.8917 170.3344 171.3792 183.1436 181.9913 177.3683 171.024 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 3 28 2 2 2 3 3 3 1 1 1 15 15 9 9 9 22 22 22 13 13 13 11 20 27 8 8 20 20 27 27 8 11 27 8 11 20 7 7 7 4 4 12 12 4 4 10 10 4 16 28 10 21 5 23 26 5 23 24 12 27 12 26 1 1 1 1 1 1 1 1 2 2 2 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 9 9 15 15 15 19 19 22 22 22 22 22 22 25 25 25 25 2 2 15 15 15 15 15 15 13 13 13 9 9 15 15 15 13 13 13 22 22 22 8 8 8 17 17 17 17 17 17 20 20 20 27 27 27 13 13 13 19 19 19 19 25 25 25 25 24 24 24 20 20 24 24 24 26 26 26 26 26 27 27 13 13 4 16 24 4 16 24 5 8 14 10 12 16 24 28 2 8 14 23 24 26 13 13 13 6 18 6 18 6 18 19 19 19 25 25 25 2 5 14 20 21 20 21 26 27 26 27 22 22 22 7 7 15 15 15 25 25 25 22 22 7 7 90.9242 -29.1917 93.2481 -139.2715 -7.2208 -20.295 107.1854 -120.7639 40.958 -66.8628 158.1737 63.6209 -49.0132 -175.4535 47.918 -55.7085 -47.6282 55.3786 -173.0841 169.8885 47.5663 -56.2788 170.2531 -57.2866 44.8642 88.417 -121.2499 -35.1047 115.2283 -157.2053 -6.8723 69.3438 -166.6747 -36.8925 -69.6653 172.135 39.7911 55.9175 -48.7346 -171.0883 -104.1673 136.4906 5.5197 -113.8224 -5.22 105.3886 -116.3506 -5.7421 -49.61 176.4578 56.1147 29.5763 156.0009 -47.7465 -179.5724 52.6545 58.2863 -166.9071 -48.7474 42.2014 -70.1315 -32.5021 81.8543 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 624.6894379842 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= 2.21D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 23 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00125 0.00194 0.00259 0.00526 0.00604 0.00653 0.00838 0.00845 0.00923 0.01109 0.01200 0.01261 0.01551 0.01734 0.02048 0.02378 0.02766 0.02923 0.03268 0.03670 0.04064 0.04440 0.04750 0.05081 0.05387 0.05560 0.05726 0.05906 0.05917 0.05935 0.06323 0.06637 0.06684 0.07163 0.07376 0.07627 0.07734 0.07823 0.08225 0.08549 0.08934 0.09071 0.09371 0.09912 0.10458 0.11133 0.11599 0.11664 0.12538 0.13781 0.14503 0.15048 0.15900 0.16083 0.16433 0.17849 0.19301 0.19731 0.29455 0.41803 0.43380 0.44828 0.46714 0.48538 0.49037 0.49278 0.50522 0.51005 0.52018 0.52628 0.54752 0.55144 0.55280 0.55415 0.55469 0.55535 0.58793 -7.81171708e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 1.83950 1.83270 3.07134 3.63950 1.89185 3.15791 1.84938 3.53551 1.82012 1.84679 1.85795 3.33606 3.37948 3.54662 1.89044 2.07186 3.16321 3.28511 2.56846 1.82177 1.82264 3.52497 1.89681 1.82043 1.86643 1.82177 1.82252 1.85273 3.58030 1.84680 1.86204 1.84747 1.94476 1.97163 2.72644 2.80727 2.75976 1.88407 1.92960 1.77868 2.10422 2.05864 1.67811 2.71739 1.87766 1.85539 1.83928 1.76829 1.63053 2.09458 1.92060 1.87094 2.13983 2.11748 1.74681 1.73783 2.14499 1.89354 1.75163 2.22963 1.85876 2.18876 1.86557 2.13887 1.88915 2.77215 2.12674 1.88259 1.62931 1.87170 2.10871 1.81117 2.70528 1.88762 1.86582 1.85320 2.67895 2.78205 2.82429 3.15779 3.00677 2.96594 3.23718 3.17108 3.11780 2.90100 1.50727 -0.64249 1.76063 -2.29722 0.01015 -0.24577 1.97956 -1.99625 0.71020 -1.23111 2.76326 1.22199 -0.74144 -3.07157 0.78662 -1.00111 -0.79979 0.90925 -3.00894 3.09583 0.92235 -0.92126 2.89419 -1.05348 0.71461 1.37152 -1.90988 -0.88353 2.11826 -2.91299 0.08880 1.09396 -2.97029 -0.74204 -1.23400 2.99084 0.73058 1.01319 -0.79076 -3.01374 -1.89046 2.21851 0.00337 -2.17085 -0.06379 1.89530 -2.02076 -0.06168 -0.81213 3.06133 0.96430 0.66421 2.99935 -0.91147 3.05236 0.80208 1.18194 -2.82216 -0.72595 0.63736 -1.36000 -0.62535 1.38687 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00029 -0.00029 -0.00009 0.00062 -0.00003 0.00046 0.00000 0.00002 0.00001 -0.00021 -0.00057 -0.00041 -0.00002 0.00019 0.00040 -0.00008 -0.00033 -0.00000 0.00001 -0.00072 -0.00003 0.00000 0.00003 0.00000 -0.00000 0.00004 -0.00008 0.00002 0.00006 -0.00005 -0.00001 -0.00003 -0.00009 -0.00003 -0.00019 0.00010 -0.00003 0.00011 -0.00010 -0.00009 0.00003 0.00012 -0.00011 -0.00012 0.00000 0.00003 0.00017 -0.00002 -0.00011 0.00007 -0.00012 0.00007 0.00007 0.00018 0.00002 -0.00011 -0.00026 -0.00012 0.00005 0.00004 -0.00007 -0.00016 0.00001 -0.00014 -0.00005 0.00004 0.00006 0.00004 -0.00006 -0.00001 0.00011 0.00017 0.00001 -0.00007 -0.00009 0.00013 -0.00012 0.00001 -0.00005 0.00034 0.00001 -0.00038 -0.00002 -0.00023 0.00022 0.00030 -0.00005 -0.00002 -0.00012 0.00002 0.00005 -0.00005 -0.00015 -0.00008 -0.00005 0.00020 0.00031 -0.00015 -0.00032 -0.00011 -0.00021 -0.00004 -0.00024 0.00013 0.00008 0.00007 0.00020 0.00012 0.00019 0.00078 0.00043 0.00095 0.00060 0.00104 0.00068 -0.00048 -0.00046 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-0.62554 1.38669 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000005 0.001493 0.000303 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.741065e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 4 4 5 5 6 7 7 7 7 8 9 9 10 11 12 13 15 15 15 17 19 19 22 22 22 25 25 2 3 28 13 9 15 13 22 17 8 11 20 27 13 10 12 19 17 25 14 16 24 28 18 20 21 23 24 26 26 27 0.9734 0.9698 1.6253 1.9259 1.0011 1.6711 0.9787 1.8709 0.9632 0.9773 0.9832 1.7654 1.7883 1.8768 1.0004 1.0964 1.6739 1.7384 1.3592 0.964 0.9645 1.8653 1.0037 0.9633 0.9877 0.964 0.9644 0.9804 1.8946 0.9773 0.9854 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 2 2 3 1 9 13 8 8 8 11 11 20 7 4 4 10 2 2 2 5 5 8 4 4 4 16 16 24 6 6 11 10 10 20 7 5 5 5 23 23 24 15 12 12 26 22 7 1 1 1 2 4 5 7 7 7 7 7 7 8 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 19 19 19 20 22 22 22 22 22 22 24 25 25 25 26 27 3 28 28 13 15 22 11 20 27 20 27 27 13 10 12 12 5 8 14 8 14 14 16 24 28 24 28 28 11 18 18 20 21 21 19 23 24 26 24 26 26 22 26 27 27 25 25 105.8525 111.4263 112.9661 156.2133 160.845 158.1224 107.9492 110.5582 101.9106 120.5626 117.9512 96.1484 155.6951 107.5818 106.306 105.3831 101.3155 93.4225 120.0106 110.0422 107.1972 122.6031 121.3228 100.0851 99.5702 122.899 108.4918 100.361 127.7483 106.499 125.4069 106.889 122.5482 108.2405 158.8325 121.8531 107.8644 93.3527 107.2406 120.8203 103.7723 155.0011 108.1525 106.9036 106.1807 153.4926 159.3996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A48 A49 A50 A51 A52 A53 A54 9 7 9 1 9 7 9 10 11 12 28 10 11 12 19 17 25 15 19 17 25 5 14 2 5 5 14 2 -1 -1 -1 -1 -2 -2 -2 161.82 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.9278 172.275 169.9359 185.4765 181.6893 178.6368 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 3 28 2 2 2 3 3 3 1 1 1 15 15 9 9 9 22 22 22 13 13 13 11 20 27 8 8 20 20 27 27 8 11 27 8 11 20 7 7 7 4 4 12 12 4 4 10 10 4 16 28 10 21 5 23 26 5 23 24 12 27 12 1 1 1 1 1 1 1 1 2 2 2 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 9 9 15 15 15 19 19 22 22 22 22 22 22 25 25 25 2 2 15 15 15 15 15 15 13 13 13 9 9 15 15 15 13 13 13 22 22 22 8 8 8 17 17 17 17 17 17 20 20 20 27 27 27 13 13 13 19 19 19 19 25 25 25 25 24 24 24 20 20 24 24 24 26 26 26 26 26 27 13 13 4 16 24 4 16 24 5 8 14 10 12 16 24 28 2 8 14 23 24 26 13 13 13 6 18 6 18 6 18 19 19 19 25 25 25 2 5 14 20 21 20 21 26 27 26 27 22 22 22 7 7 15 15 15 25 25 25 22 22 7 86.3601 -36.8122 100.8769 -131.6209 0.5816 -14.0816 113.4207 -114.3769 40.6915 -70.5376 158.323 70.0151 -42.4815 -175.988 45.0699 -57.3596 -45.8246 52.0962 -172.3998 177.3781 52.8465 -52.7841 165.8247 -60.3598 40.9441 78.5821 -109.428 -50.6223 121.3675 -166.9019 5.088 62.6791 -170.1851 -42.5156 -70.7028 171.3623 41.8592 58.0515 -45.3074 -172.6745 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3.68733 3.72318 3.74833 3.75170 3.76512 3.77062 3.77464 3.78700 3.81803 3.83732 4.79839 4.83270 4.83906 4.85673 4.86693 4.87142 4.89188 4.92476 5.07207 5.20036 5.21614 5.23196 5.25114 5.28619 5.31138 5.35619 5.37311 5.48472 5.50210 5.50654 5.52047 5.52586 5.55004 5.55518 5.56514 5.59021 5.65852 49.72432 49.74799 49.75327 49.77190 49.77916 49.78988 49.79777 49.81455 49.83567 1-A. 2.3145 1.4154 0.8070 2.8305 -4.6168 -35.0149 -55.9884 -6.3100 6.0997 -5.9912 27.2566 -3.1415 -24.1150 -6.3100 6.0997 -5.9912 132.0401 20.5287 6.8273 -6.0380 -3.3636 -12.5117 15.0102 13.9881 14.3435 8.0389 -190.0744 -433.2234 -656.2409 -29.3782 8.9867 -79.0702 -44.7515 46.4212 -22.9695 -353.9842 -319.2752 -158.9260 -46.3863 38.4381 -10.6748 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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6.779682 4.946588 4.691180 5.908230 0.000000 4.629835 4.257212 5.217319 4.113013 2.516928 7.943398 4.946451 4.478284 4.589049 5.131433 5.683553 3.980148 3.494597 3.918640 3.414556 3.960396 7.123589 7.403454 5.906760 5.643607 6.867695 0.964435 0.000000 3.338945 3.220289 3.908382 2.713616 2.363668 7.723538 4.425857 4.045379 3.360405 3.858233 5.321108 3.040307 3.174608 3.852992 1.865332 2.522723 6.955956 7.377537 4.707966 4.651011 5.661410 0.980424 1.565842 0.000000 4.431303 4.247734 4.324024 2.869119 3.368540 5.703699 2.732770 3.049174 2.449867 2.839051 3.395354 1.359173 3.773487 4.628863 3.752620 4.640376 4.818123 5.026746 3.667350 3.271571 4.462824 2.803299 3.494453 3.080769 0.000000 4.287444 4.010801 4.395655 2.985297 2.739426 6.159407 3.107340 3.120220 2.889406 3.365144 3.817912 1.905279 3.350725 4.144047 3.426040 4.293660 5.272909 5.498184 4.186419 3.801994 5.068124 1.894611 2.528247 2.331351 0.977283 0.000000 4.233868 3.927022 4.027164 3.333946 3.140421 4.743447 1.788345 2.207862 2.858772 2.911285 2.411038 1.896597 3.310704 4.140693 4.163510 5.107488 3.874245 4.160740 3.261347 2.644044 4.020189 3.156314 3.927249 3.522985 0.985350 1.569296 0.000000 1.625286 2.178299 2.193664 2.087537 3.238731 7.755132 4.454711 4.158328 2.913013 2.969693 5.430217 3.275814 3.477939 4.235064 1.003750 1.597462 7.163877 7.800044 3.518287 3.863371 4.351712 3.048131 3.789629 2.271663 3.995915 3.721842 4.174084 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:-1.4115,-.3837,2.0638;-.8285,.3955,2.0842;-.8274,-1.1486,1.9446;-2.0586,-1.2423,-.8811;-.3962,2.1643,.6382;5.2096,-.0561,.5242;1.8372,-.027,.0684;1.503,.7042,.624;-1.2623,-1.6734,-1.308;-.709,-2.0759,-.5782;2.8157,.0542,.0173;-.6541,-.8586,-1.7183;.2004,1.8465,1.3458;.4232,2.6075,1.894;-2.9902,-.1749,.005;-3.9354,-.3198,.1314;4.5426,.1958,-.1234;5.0185,.4517,-.9209;.3751,-2.2227,.6888;1.0864,-1.5545,.5366;.7924,-3.0604,.9199;-1.5643,2.0704,-.8202;-1.9777,2.8581,-1.1928;-2.2842,1.4461,-.5893;.1266,.2033,-2.0503;-.3705,1.0208,-1.851;.898,.1946,-1.4372;-2.5341,-.2549,.8956; 0.9492863 0.5220086 0.4927387 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.21D-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 9.10608624e-01 5.56856273e-01 3.17488597e-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 0.001493036 0.000320718 -0.001018484 -0.002440140 -0.001936044 -0.001030964 -0.001938309 0.000679692 0.003561308 -0.001050539 0.000809524 0.000470205 0.000668860 0.001076686 -0.003057838 -0.001455283 -0.002352202 0.002596823 0.000745925 0.001694223 0.000469685 0.000875218 -0.002615740 -0.001320242 0.000190733 0.001135815 0.000605271 0.001229889 0.001325566 -0.001345536 -0.000612444 -0.000550328 -0.000011968 0.001565984 -0.000016198 0.001555871 0.000094553 0.002013428 0.003744658 -0.000704574 -0.003121782 -0.001238092 -0.000872440 0.000300278 -0.001795157 0.002913546 0.000598103 -0.000692873 0.002962732 0.000360797 -0.000231471 -0.003268896 0.001921925 -0.002044656 0.002430941 -0.000523698 -0.000330433 -0.002141794 -0.000692017 -0.000221334 -0.000647395 -0.000275653 0.003167583 -0.003543637 0.000307912 0.002569427 0.000606797 -0.000151487 -0.003384355 0.003429254 0.001203720 0.001282708 -0.001246989 0.000954483 -0.000298166 0.000650885 -0.001407623 -0.002496731 -0.000966258 -0.000714091 0.000106686 0.001030346 -0.000346007 0.000388075 0.003744658 0.001677383 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.662724633861 -688.662725514509 -0.000000880648 -688.662725515074 -0.000000000565 -688.662725525927 -0.000000010853 -688.662725526187 -0.000000000260 -688.662725526194 -0.000000000007 -688.662725526 6 6.864352347174e+02 -2.863705768796e+03 8.643418510240e+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) PT9846.100S Tue Aug 1 12:13:56 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 -0.561734 0.337628 0.297908 0.417963 0.367465 0.308561 -0.899194 0.387617 -0.537499 0.419567 0.554627 0.441075 -0.708015 0.339509 -0.793383 0.353290 -0.614001 0.304205 -0.708735 0.383815 0.344273 -0.694446 0.349665 0.353528 -0.573276 0.337263 0.362317 0.430008 1.00000 -19.31897 -19.28890 -19.28595 -19.28376 -19.28204 -19.27961 -19.27418 -19.26841 -19.25595 -1.22717 -1.18218 -1.17506 -1.17400 -1.16780 -1.16600 -1.16306 -1.14792 -1.14144 -0.72795 -0.71319 -0.70666 -0.70095 -0.69640 -0.69267 -0.68697 -0.68417 -0.68246 -0.66835 -0.59866 -0.57704 -0.57122 -0.56446 -0.55209 -0.54617 -0.54049 -0.52396 -0.51440 -0.48854 -0.48533 -0.48357 -0.47777 -0.47483 -0.46957 -0.46500 -0.45336 -0.13903 -0.10933 -0.10013 -0.09087 -0.07880 -0.05717 -0.03775 -0.03565 -0.02716 -0.02117 -0.01594 -0.01261 -0.00503 0.00892 0.01455 0.02000 0.02717 0.03296 0.03881 0.04240 0.04804 0.05670 0.06248 0.06526 0.08036 0.08692 0.09288 0.09382 0.09482 0.09895 0.09954 0.11072 0.11567 0.11769 0.12032 0.12436 0.12875 0.13233 0.13772 0.14603 0.15966 0.16692 0.16964 0.17516 0.18495 0.19589 0.22260 0.24736 0.27706 0.29014 0.29593 0.30856 0.32774 0.35445 0.36172 0.36889 0.36961 0.37706 0.39329 0.39725 0.40657 0.41848 0.42892 0.43184 0.43720 0.44847 0.45772 0.46534 0.49427 0.50090 0.52446 0.54345 0.56176 0.57695 0.75626 0.76627 0.77786 0.79019 0.79973 0.80196 0.81853 0.82752 0.83066 0.84455 0.84879 0.85841 0.88063 0.88751 0.89134 0.89529 0.90461 0.91256 0.92404 0.93795 0.94529 0.95628 0.96112 0.97164 0.98555 0.99923 1.02220 1.06181 1.10061 1.11279 1.11809 1.12173 1.12938 1.13774 1.16148 1.17275 1.17819 1.20140 1.21371 1.22055 1.24712 1.26479 1.27293 1.28142 1.30037 1.31981 1.32859 1.34228 1.36408 1.37487 1.39888 1.40519 1.41560 1.42715 1.44177 1.45229 1.45952 1.47547 1.49328 1.49850 1.53646 1.55235 1.57015 1.57248 1.58694 1.60812 1.62239 1.63682 1.66201 1.67001 1.68616 1.73269 1.75399 1.84386 1.88221 1.89614 1.90082 1.90604 1.94708 1.99955 2.03363 2.04530 2.07901 2.10141 2.11084 2.12228 2.15317 2.15960 2.18684 2.21669 2.22713 2.24531 2.25692 2.28455 2.37436 2.38152 2.38652 2.42452 2.42495 2.46247 2.49105 2.49587 2.51744 2.54185 2.59924 2.60820 2.64630 2.65145 2.67005 2.69100 2.72002 2.80158 2.90643 2.93044 2.93435 2.94200 2.95148 2.96920 2.97403 2.99374 2.99703 3.00001 3.01463 3.02373 3.04753 3.05466 3.06855 3.07681 3.13253 3.14408 3.15623 3.15908 3.16369 3.17672 3.19168 3.20521 3.21955 3.23481 3.38019 3.52092 3.53605 3.54582 3.55534 3.57071 3.58029 3.59891 3.63404 3.67486 3.71931 3.74037 3.74890 3.75675 3.76431 3.76931 3.78655 3.81209 3.83124 4.79238 4.82848 4.84478 4.85731 4.86748 4.88070 4.89418 4.92524 5.06762 5.20027 5.21894 5.23846 5.25228 5.28955 5.30555 5.34432 5.36121 5.47880 5.48301 5.49289 5.50795 5.50939 5.53259 5.54036 5.55305 5.57846 5.67074 49.72189 49.74172 49.76167 49.76537 49.77530 49.78947 49.79891 49.80706 49.82840 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 -0.600683 0.342340 0.317004 0.397438 0.358627 0.311240 -0.890961 0.378795 -0.508931 0.401114 0.561094 0.453198 -0.702354 0.345733 -0.775242 0.357831 -0.626428 0.307447 -0.724845 0.380011 0.359170 -0.701505 0.352294 0.359502 -0.589371 0.345411 0.371844 0.420225 1.00000 8.56611210e-01 6.94260334e-01 3.16013595e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1773 1.7646 0.8032 2.9154 -2.1146 -33.2391 -57.4196 -5.2166 4.8289 -3.1075 28.8098 -2.3147 -26.4951 -5.2166 4.8289 -3.1075 133.5190 16.3135 7.3722 -8.1963 9.8769 -13.4215 17.7995 18.1082 15.5919 3.3124 -133.4636 -428.0906 -620.5897 23.6242 -26.6815 -89.8306 -36.6679 33.9374 11.6511 -346.8598 -320.3867 -156.1545 -50.1212 38.1199 -12.2179 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.6627255 6.641E-9 9.964E-6 14.9553693,-14.901309,-0.0540603,10.6400596,-10.7080725,2.7256232 C01 [X(H19O9)] -0.7785796 -0.7900212 -0.2921046 0.000019376 -0.000009067 -0.000007140 -0.000011942 -0.000001128 0.000007887 -0.000010642 0.000002922 0.000004631 0.000011008 0.000005023 0.000012380 0.000003499 -0.000009967 -0.000008225 -0.000005772 -0.000004499 0.000000976 -0.000019162 -0.000002157 -0.000005661 0.000021825 0.000001318 -0.000008178 0.000004915 0.000013213 -0.000010057 0.000003742 0.000004281 -0.000001541 0.000009623 0.000000094 0.000004460 -0.000017079 -0.000011170 -0.000013005 0.000000717 0.000013689 0.000011892 -0.000004796 -0.000006588 0.000001506 -0.000007663 0.000010189 -0.000007532 0.000007665 0.000001083 0.000005659 0.000009466 0.000014560 -0.000001319 -0.000012747 -0.000005202 -0.000000369 0.000017650 -0.000024967 0.000002582 -0.000019531 0.000012709 -0.000007038 -0.000000421 0.000007377 0.000007015 -0.000003939 -0.000003022 -0.000004553 0.000005301 -0.000006361 -0.000005776 -0.000003685 0.000006126 0.000026784 0.000004770 0.000010065 0.000012816 -0.000006777 0.000011318 -0.000009343 0.000001380 -0.000018708 0.000003823 0.000003222 -0.000011129 -0.000012674 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:1.9879,-1.2667,.9113;1.3729,-1.7818,.36;1.4635,-.9397,1.6587;1.7908,1.7969,.2753;.3742,-1.4743,-1.7171;-4.7919,-1.6136,1.391;-1.7287,-.4701,.4471;-1.3074,-1.2108,-.0314;.9434,2.1819,.6439;.6724,1.6214,1.427;-2.6804,-.6873,.5643;.1719,2.012,-.1163;.0479,-2.0654,-1.0087;-.0646,-2.9405,-1.3969;2.8498,.7526,-.4866;3.798,.9279,-.5086;-4.3751,-1.0269,.7509;-5.0892,-.5743,.2891;.0366,.3617,2.3275;-.7425,.0166,1.8281;-.2177,.4617,3.252;1.053,.0808,-2.5054;1.2652,.1241,-3.4452;1.8601,.3399,-2.013;-.7614,1.6203,-1.0234;-.3001,1.1805,-1.7643;-1.3088,.9253,-.5894;2.6915,-.074,.0602; Gaussian 16 GINC-CIBELES2-192 LAMSABHI Optimization basicity/ CONF12 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:1.9879,-1.2667,.9113;1.3729,-1.7818,.36;1.4635,-.9397,1.6587;1.7908,1.7969,.2753;.3742,-1.4743,-1.7171;-4.7919,-1.6136,1.391;-1.7287,-.4701,.4471;-1.3074,-1.2108,-.0314;.9434,2.1819,.6439;.6724,1.6214,1.427;-2.6804,-.6873,.5643;.1719,2.012,-.1163;.0479,-2.0654,-1.0087;-.0646,-2.9405,-1.3969;2.8498,.7526,-.4866;3.798,.9279,-.5086;-4.3751,-1.0269,.7509;-5.0892,-.5743,.2891;.0366,.3617,2.3275;-.7425,.0166,1.8281;-.2177,.4617,3.252;1.053,.0808,-2.5054;1.2652,.1241,-3.4452;1.8601,.3399,-2.013;-.7614,1.6203,-1.0234;-.3001,1.1805,-1.7643;-1.3088,.9253,-.5894;2.6915,-.074,.0602; Optimization basicity/ CONF12 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/CONF12/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 4 4 5 5 6 7 7 7 7 8 9 9 10 11 12 13 15 15 15 17 19 19 22 22 22 25 25 2 3 28 13 9 15 13 22 17 8 11 20 27 13 10 12 19 17 25 14 16 24 28 18 20 21 23 24 26 26 27 0.9734 0.9698 1.6253 1.9259 1.0011 1.6711 0.9787 1.8709 0.9632 0.9773 0.9832 1.7654 1.7883 1.8768 1.0004 1.0964 1.6739 1.7384 1.3592 0.964 0.9645 1.8653 1.0037 0.9633 0.9877 0.964 0.9644 0.9804 1.8946 0.9773 0.9854 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 2 2 3 1 9 13 8 8 8 11 11 20 7 4 4 10 2 2 2 5 5 8 4 4 4 16 16 24 6 6 11 10 10 20 7 5 5 5 23 23 24 15 12 12 26 22 7 1 1 1 2 4 5 7 7 7 7 7 7 8 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 19 19 19 20 22 22 22 22 22 22 24 25 25 25 26 27 3 28 28 13 15 22 11 20 27 20 27 27 13 10 12 12 5 8 14 8 14 14 16 24 28 24 28 28 11 18 18 20 21 21 19 23 24 26 24 26 26 22 26 27 27 25 25 105.8525 111.4263 112.9661 156.2133 160.845 158.1224 107.9492 110.5582 101.9106 120.5626 117.9512 96.1484 155.6951 107.5818 106.306 105.3831 101.3155 93.4225 120.0106 110.0422 107.1972 122.6031 121.3228 100.0851 99.5702 122.899 108.4918 100.361 127.7483 106.499 125.4069 106.889 122.5482 108.2405 158.8325 121.8531 107.8644 93.3527 107.2406 120.8203 103.7723 155.0011 108.1525 106.9036 106.1807 153.4926 159.3996 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A48 A49 A50 A51 A52 A53 A54 A55 9 7 9 1 9 7 9 1 10 11 12 28 10 11 12 28 19 17 25 15 19 17 25 15 5 14 2 5 5 14 2 5 -1 -1 -1 -1 -2 -2 -2 -2 161.82 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.9278 172.275 169.9359 185.4765 181.6893 178.6368 166.215 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 3 28 2 2 2 3 3 3 1 1 1 15 15 9 9 9 22 22 22 13 13 13 11 20 27 8 8 20 20 27 27 8 11 27 8 11 20 7 7 7 4 4 12 12 4 4 10 10 4 16 28 10 21 5 23 26 5 23 24 12 27 12 26 1 1 1 1 1 1 1 1 2 2 2 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 9 9 15 15 15 19 19 22 22 22 22 22 22 25 25 25 25 2 2 15 15 15 15 15 15 13 13 13 9 9 15 15 15 13 13 13 22 22 22 8 8 8 17 17 17 17 17 17 20 20 20 27 27 27 13 13 13 19 19 19 19 25 25 25 25 24 24 24 20 20 24 24 24 26 26 26 26 26 27 27 13 13 4 16 24 4 16 24 5 8 14 10 12 16 24 28 2 8 14 23 24 26 13 13 13 6 18 6 18 6 18 19 19 19 25 25 25 2 5 14 20 21 20 21 26 27 26 27 22 22 22 7 7 15 15 15 25 25 25 22 22 7 7 86.3601 -36.8122 100.8769 -131.6209 0.5816 -14.0816 113.4207 -114.3769 40.6915 -70.5376 158.323 70.0151 -42.4815 -175.988 45.0699 -57.3596 -45.8246 52.0962 -172.3998 177.3781 52.8465 -52.7841 165.8247 -60.3598 40.9441 78.5821 -109.428 -50.6223 121.3675 -166.9019 5.088 62.6791 -170.1851 -42.5156 -70.7028 171.3623 41.8592 58.0515 -45.3074 -172.6745 -108.3156 127.1111 0.193 -124.3804 -3.6547 108.5926 -115.7811 -3.5338 -46.5315 175.4014 55.2501 38.0562 171.8503 -52.2233 174.8874 45.9556 67.7204 -161.6979 -41.5938 36.518 -77.9224 -35.8299 79.4616 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00022 0.00053 0.00057 0.00064 0.00073 0.00082 0.00088 0.00093 0.00106 0.00163 0.00278 0.00417 0.00434 0.00497 0.00565 0.00621 0.00657 0.00677 0.00696 0.00767 0.00839 0.00894 0.00946 0.01000 0.01049 0.01104 0.01154 0.01231 0.01336 0.01378 0.01421 0.01499 0.01558 0.01594 0.01674 0.01733 0.01916 0.02036 0.02148 0.02257 0.02446 0.02557 0.02977 0.03076 0.03232 0.03330 0.03499 0.03919 0.04387 0.04674 0.05555 0.05941 0.06151 0.06377 0.06904 0.07201 0.07473 0.08817 0.10387 0.22463 0.36423 0.38733 0.39034 0.41280 0.43216 0.43630 0.43835 0.46160 0.46820 0.47957 0.48359 0.50161 0.53170 0.53221 0.53358 0.53386 0.53464 0.53955 Angle between quadratic step and forces= 60.60 degrees. 1 2 0.00069759 0.00000096 0.00000152 0.00000045 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 1.83950 1.83270 3.07134 3.63950 1.89185 3.15791 1.84938 3.53551 1.82012 1.84679 1.85795 3.33606 3.37948 3.54662 1.89044 2.07186 3.16321 3.28511 2.56846 1.82177 1.82264 3.52497 1.89681 1.82043 1.86643 1.82177 1.82252 1.85273 3.58030 1.84680 1.86204 1.84747 1.94476 1.97163 2.72644 2.80727 2.75976 1.88407 1.92960 1.77868 2.10422 2.05864 1.67811 2.71739 1.87766 1.85539 1.83928 1.76829 1.63053 2.09458 1.92060 1.87094 2.13983 2.11748 1.74681 1.73783 2.14499 1.89354 1.75163 2.22963 1.85876 2.18876 1.86557 2.13887 1.88915 2.77215 2.12674 1.88259 1.62931 1.87170 2.10871 1.81117 2.70528 1.88762 1.86582 1.85320 2.67895 2.78205 2.82429 3.15779 3.00677 2.96594 3.23718 3.17108 3.11780 2.90100 1.50727 -0.64249 1.76063 -2.29722 0.01015 -0.24577 1.97956 -1.99625 0.71020 -1.23111 2.76326 1.22199 -0.74144 -3.07157 0.78662 -1.00111 -0.79979 0.90925 -3.00894 3.09583 0.92235 -0.92126 2.89419 -1.05348 0.71461 1.37152 -1.90988 -0.88353 2.11826 -2.91299 0.08880 1.09396 -2.97029 -0.74204 -1.23400 2.99084 0.73058 1.01319 -0.79076 -3.01374 -1.89046 2.21851 0.00337 -2.17085 -0.06379 1.89530 -2.02076 -0.06168 -0.81213 3.06133 0.96430 0.66421 2.99935 -0.91147 3.05236 0.80208 1.18194 -2.82216 -0.72595 0.63736 -1.36000 -0.62535 1.38687 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00005 0.00027 0.00034 -0.00016 0.00111 0.00001 0.00030 0.00001 0.00007 -0.00003 0.00114 -0.00256 -0.00132 -0.00023 0.00123 0.00191 0.00027 -0.00228 0.00001 0.00001 -0.00179 0.00000 0.00001 -0.00006 0.00002 0.00001 0.00010 0.00087 0.00001 0.00022 -0.00019 0.00014 -0.00045 -0.00031 -0.00071 -0.00080 0.00022 -0.00044 0.00013 -0.00005 0.00017 -0.00006 0.00070 -0.00025 0.00030 0.00004 0.00005 0.00026 0.00007 -0.00007 0.00007 -0.00032 0.00008 -0.00047 0.00045 0.00039 -0.00005 -0.00045 -0.00028 -0.00007 0.00070 -0.00032 -0.00040 -0.00007 -0.00063 -0.00056 -0.00029 0.00084 -0.00008 0.00060 -0.00054 0.00164 0.00014 0.00001 0.00004 -0.00153 0.00107 -0.00075 0.00064 0.00069 0.00023 0.00008 -0.00024 -0.00014 -0.00014 -0.00051 0.00009 0.00003 0.00035 0.00048 0.00043 0.00075 0.00088 0.00043 0.00043 0.00059 0.00086 0.00078 -0.00055 -0.00069 -0.00022 -0.00127 -0.00099 -0.00141 -0.00057 0.00028 0.00061 -0.00040 -0.00064 -0.00077 -0.00205 0.00151 -0.00167 0.00189 -0.00136 0.00220 -0.00191 -0.00207 -0.00193 -0.00048 -0.00094 -0.00092 0.00036 0.00023 0.00049 -0.00141 -0.00070 -0.00128 -0.00057 -0.00109 -0.00086 -0.00110 -0.00087 -0.00074 -0.00070 -0.00048 0.00263 0.00182 0.00036 0.00134 0.00099 -0.00157 -0.00124 -0.00142 0.00221 0.00211 0.00151 0.00170 -0.00001 0.00005 0.00027 0.00034 -0.00016 0.00111 0.00001 0.00030 0.00001 0.00007 -0.00003 0.00114 -0.00256 -0.00132 -0.00023 0.00123 0.00191 0.00027 -0.00228 0.00001 0.00001 -0.00179 0.00000 0.00001 -0.00006 0.00002 0.00001 0.00010 0.00087 0.00001 0.00022 -0.00019 0.00014 -0.00045 -0.00032 -0.00071 -0.00080 0.00022 -0.00044 0.00013 -0.00005 0.00017 -0.00006 0.00070 -0.00025 0.00030 0.00004 0.00005 0.00026 0.00007 -0.00007 0.00007 -0.00032 0.00008 -0.00047 0.00045 0.00039 -0.00005 -0.00045 -0.00028 -0.00007 0.00070 -0.00032 -0.00040 -0.00007 -0.00063 -0.00056 -0.00029 0.00084 -0.00008 0.00060 -0.00054 0.00164 0.00014 0.00001 0.00004 -0.00153 0.00107 -0.00075 0.00064 0.00069 0.00023 0.00009 -0.00024 -0.00014 -0.00014 -0.00051 0.00009 0.00003 0.00035 0.00048 0.00043 0.00075 0.00088 0.00043 0.00043 0.00059 0.00086 0.00078 -0.00055 -0.00069 -0.00022 -0.00127 -0.00099 -0.00141 -0.00057 0.00028 0.00061 -0.00040 -0.00064 -0.00077 -0.00205 0.00151 -0.00167 0.00189 -0.00136 0.00220 -0.00191 -0.00207 -0.00193 -0.00048 -0.00094 -0.00092 0.00036 0.00023 0.00049 -0.00141 -0.00070 -0.00128 -0.00057 -0.00109 -0.00086 -0.00110 -0.00087 -0.00074 -0.00070 -0.00048 0.00263 0.00182 0.00036 0.00134 0.00099 -0.00157 -0.00124 -0.00142 0.00221 0.00211 0.00151 0.00170 1.83948 1.83275 3.07161 3.63984 1.89168 3.15902 1.84939 3.53580 1.82013 1.84686 1.85792 3.33719 3.37692 3.54530 1.89021 2.07308 3.16512 3.28538 2.56618 1.82179 1.82265 3.52318 1.89681 1.82044 1.86637 1.82179 1.82253 1.85283 3.58117 1.84681 1.86227 1.84728 1.94489 1.97118 2.72612 2.80657 2.75896 1.88429 1.92916 1.77880 2.10416 2.05881 1.67805 2.71810 1.87741 1.85569 1.83933 1.76833 1.63079 2.09465 1.92053 1.87102 2.13951 2.11757 1.74634 1.73827 2.14538 1.89349 1.75118 2.22935 1.85868 2.18947 1.86524 2.13847 1.88908 2.77152 2.12618 1.88229 1.63016 1.87163 2.10931 1.81063 2.70692 1.88776 1.86583 1.85324 2.67742 2.78312 2.82355 3.15842 3.00745 2.96618 3.23726 3.17084 3.11766 2.90086 1.50676 -0.64240 1.76066 -2.29687 0.01063 -0.24534 1.98031 -1.99537 0.71063 -1.23068 2.76385 1.22285 -0.74066 -3.07212 0.78593 -1.00134 -0.80106 0.90826 -3.01036 3.09526 0.92263 -0.92065 2.89379 -1.05411 0.71384 1.36947 -1.90836 -0.88520 2.12016 -2.91435 0.09100 1.09205 -2.97236 -0.74397 -1.23447 2.98990 0.72966 1.01355 -0.79054 -3.01325 -1.89187 2.21781 0.00209 -2.17142 -0.06487 1.89444 -2.02186 -0.06255 -0.81287 3.06063 0.96382 0.66683 3.00117 -0.91111 3.05370 0.80307 1.18038 -2.82340 -0.72736 0.63957 -1.35789 -0.62384 1.38856 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000005 0.002533 0.000698 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.761523e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 624.2931066430 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) -0.0271491142 0.000000 0.973421 0.000000 0.969823 1.550438 0.000000 3.135067 3.604009 3.083745 0.000000 3.091265 2.325219 3.587280 4.083778 0.000000 6.805667 6.252655 6.297336 7.497249 6.030616 0.000000 3.829281 3.368650 3.446529 4.189997 3.180337 3.403174 0.000000 3.427995 2.768241 3.256973 4.328925 2.395629 3.785098 0.977278 0.000000 3.613162 3.996965 3.323271 1.001122 4.389316 6.917913 3.769882 4.127062 0.000000 3.215167 3.634624 2.690420 1.614943 4.422365 6.350196 3.331621 3.750693 1.000378 0.000000 4.716956 4.203412 4.293437 5.123179 3.892902 2.449453 0.983185 1.585541 4.622852 4.161212 0.000000 3.886310 4.007735 3.678431 1.679475 3.841559 6.328957 3.176548 3.547101 1.096379 1.668742 3.985591 0.000000 2.843902 1.925938 3.222704 4.427560 0.978651 5.420932 2.796531 1.876791 4.644565 4.462536 3.437585 4.175686 0.000000 3.513197 2.548704 3.959215 5.355585 1.563656 5.646345 3.503288 2.530116 5.605396 5.415596 3.970654 5.120892 0.964041 0.000000 2.602790 3.053132 3.063985 1.671094 3.549947 8.217114 4.830135 4.620095 2.637326 3.026199 5.810482 2.982394 4.008027 4.791866 0.000000 3.179368 3.738748 3.692508 2.323489 4.353573 9.157223 5.780374 5.555849 3.324134 3.741261 6.762418 3.805038 4.824182 5.538359 0.964499 0.000000 6.369582 5.810485 5.909416 6.798425 5.370929 0.963164 2.721326 3.171176 6.212406 5.739992 1.738406 5.537283 4.872125 5.182277 7.543069 8.497497 0.000000 7.138068 6.574259 6.704255 7.277164 5.889210 1.543600 3.365786 3.848294 6.641859 6.269880 2.427051 5.876357 5.504272 5.804163 8.086425 9.048484 0.963328 0.000000 2.909400 3.201662 2.043692 3.057524 4.454593 5.300344 2.709969 3.137398 2.640015 1.673900 3.404649 2.951896 4.125571 4.978557 3.998267 4.744679 4.886423 5.595092 0.000000 3.153194 3.140724 2.410321 3.463853 4.004781 4.387079 1.765365 2.298534 2.988783 2.176707 2.418322 2.932244 3.606455 4.427772 4.336421 5.187188 3.930019 4.648798 0.987673 0.000000 3.651136 3.990767 2.707170 3.831108 5.365643 5.356642 3.319398 3.842520 3.333009 2.338309 3.822157 3.728286 4.960788 5.762888 4.844737 5.521340 5.074964 5.795115 0.964038 1.581432 0.000000 3.789933 3.432551 4.306915 3.349928 1.870910 7.226037 4.093770 3.655231 3.787504 4.240526 4.894008 3.195931 2.802904 3.406764 2.784899 3.498606 6.426074 6.779682 4.946588 4.691180 5.908230 0.000000 4.629835 4.257212 5.217319 4.113013 2.516928 7.943398 4.946451 4.478284 4.589049 5.131433 5.683553 3.980148 3.494597 3.918640 3.414556 3.960396 7.123589 7.403454 5.906760 5.643607 6.867695 0.964435 0.000000 3.338945 3.220289 3.908382 2.713616 2.363668 7.723538 4.425857 4.045379 3.360405 3.858233 5.321108 3.040307 3.174608 3.852992 1.865332 2.522723 6.955956 7.377537 4.707966 4.651011 5.661410 0.980424 1.565842 0.000000 4.431303 4.247734 4.324024 2.869119 3.368540 5.703699 2.732770 3.049174 2.449867 2.839051 3.395354 1.359173 3.773487 4.628863 3.752620 4.640376 4.818123 5.026746 3.667350 3.271571 4.462824 2.803299 3.494453 3.080769 0.000000 4.287444 4.010801 4.395655 2.985297 2.739426 6.159407 3.107340 3.120220 2.889406 3.365144 3.817912 1.905279 3.350725 4.144047 3.426040 4.293660 5.272909 5.498184 4.186419 3.801994 5.068124 1.894611 2.528247 2.331351 0.977283 0.000000 4.233868 3.927022 4.027164 3.333946 3.140421 4.743447 1.788345 2.207862 2.858772 2.911285 2.411038 1.896597 3.310704 4.140693 4.163510 5.107488 3.874245 4.160740 3.261347 2.644044 4.020189 3.156314 3.927249 3.522985 0.985350 1.569296 0.000000 1.625286 2.178299 2.193664 2.087537 3.238731 7.755132 4.454711 4.158328 2.913013 2.969693 5.430217 3.275814 3.477939 4.235064 1.003750 1.597462 7.163877 7.800044 3.518287 3.863371 4.351712 3.048131 3.789629 2.271663 3.995915 3.721842 4.174084 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:-1.4115,-.3837,2.0638;-.8285,.3955,2.0842;-.8274,-1.1486,1.9446;-2.0586,-1.2423,-.8811;-.3962,2.1643,.6382;5.2096,-.0561,.5242;1.8372,-.027,.0684;1.503,.7042,.624;-1.2623,-1.6734,-1.308;-.709,-2.0759,-.5782;2.8157,.0542,.0173;-.6541,-.8586,-1.7183;.2004,1.8465,1.3458;.4232,2.6075,1.894;-2.9902,-.1749,.005;-3.9354,-.3198,.1314;4.5426,.1958,-.1234;5.0185,.4517,-.9209;.3751,-2.2227,.6888;1.0864,-1.5545,.5366;.7924,-3.0604,.9199;-1.5643,2.0704,-.8202;-1.9777,2.8581,-1.1928;-2.2842,1.4461,-.5893;.1266,.2033,-2.0503;-.3705,1.0208,-1.851;.898,.1946,-1.4372;-2.5341,-.2549,.8956; 0.9492863 0.5220086 0.4927387 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= 2.21D-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 -688.662725526210 -688.662725526 1 6.864352302651e+02 -2.863705752655e+03 8.643418393349e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8555 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818864. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.38D-14 1.15D-09 XBig12= 3.67D+01 1.23D+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= 1.42D+00 2.07D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.07D-02 1.31D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.61D-05 5.90D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 3.00D-08 2.15D-05. 52 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 2.82D-11 5.82D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 2.03D-14 1.72D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 475 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 81.996 -0.344 74.750 1.392 -1.628 69.926 93.058 -0.385 89.387 2.135 -2.287 84.314 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4395.600S Tue Aug 1 12:23:07 2023 -19.31897 -19.28890 -19.28595 -19.28376 -19.28204 -19.27961 -19.27419 -19.26841 -19.25595 -1.22717 -1.18218 -1.17506 -1.17400 -1.16780 -1.16600 -1.16306 -1.14792 -1.14144 -0.72795 -0.71319 -0.70666 -0.70095 -0.69640 -0.69267 -0.68697 -0.68417 -0.68246 -0.66835 -0.59866 -0.57704 -0.57122 -0.56446 -0.55209 -0.54617 -0.54049 -0.52396 -0.51440 -0.48854 -0.48533 -0.48357 -0.47777 -0.47483 -0.46957 -0.46500 -0.45336 -0.13903 -0.10933 -0.10013 -0.09087 -0.07880 -0.05717 -0.03775 -0.03565 -0.02716 -0.02117 -0.01594 -0.01261 -0.00503 0.00892 0.01455 0.02000 0.02717 0.03296 0.03881 0.04240 0.04804 0.05670 0.06248 0.06526 0.08036 0.08692 0.09288 0.09382 0.09482 0.09895 0.09954 0.11072 0.11567 0.11769 0.12032 0.12436 0.12875 0.13233 0.13772 0.14603 0.15966 0.16692 0.16964 0.17516 0.18495 0.19589 0.22260 0.24736 0.27706 0.29014 0.29593 0.30856 0.32774 0.35445 0.36172 0.36889 0.36961 0.37706 0.39329 0.39725 0.40657 0.41848 0.42892 0.43184 0.43720 0.44847 0.45772 0.46534 0.49427 0.50090 0.52446 0.54345 0.56176 0.57695 0.75626 0.76627 0.77786 0.79019 0.79973 0.80196 0.81853 0.82752 0.83066 0.84455 0.84879 0.85841 0.88063 0.88751 0.89134 0.89529 0.90461 0.91256 0.92404 0.93795 0.94529 0.95628 0.96112 0.97164 0.98555 0.99923 1.02220 1.06181 1.10061 1.11279 1.11809 1.12173 1.12938 1.13774 1.16148 1.17275 1.17819 1.20140 1.21371 1.22055 1.24712 1.26479 1.27293 1.28142 1.30037 1.31981 1.32859 1.34228 1.36408 1.37487 1.39888 1.40519 1.41560 1.42715 1.44177 1.45229 1.45952 1.47547 1.49328 1.49850 1.53646 1.55235 1.57015 1.57248 1.58694 1.60812 1.62239 1.63682 1.66201 1.67001 1.68616 1.73269 1.75399 1.84386 1.88221 1.89614 1.90082 1.90604 1.94708 1.99955 2.03363 2.04530 2.07901 2.10141 2.11084 2.12228 2.15317 2.15960 2.18684 2.21669 2.22713 2.24531 2.25692 2.28455 2.37436 2.38152 2.38652 2.42452 2.42495 2.46247 2.49105 2.49587 2.51744 2.54185 2.59924 2.60820 2.64630 2.65145 2.67005 2.69100 2.72002 2.80158 2.90643 2.93044 2.93435 2.94200 2.95148 2.96920 2.97403 2.99374 2.99703 3.00001 3.01463 3.02373 3.04753 3.05466 3.06855 3.07681 3.13253 3.14408 3.15623 3.15908 3.16369 3.17672 3.19168 3.20521 3.21955 3.23481 3.38019 3.52093 3.53605 3.54582 3.55534 3.57071 3.58029 3.59891 3.63404 3.67486 3.71931 3.74037 3.74890 3.75675 3.76431 3.76931 3.78655 3.81209 3.83124 4.79238 4.82848 4.84478 4.85731 4.86748 4.88070 4.89418 4.92524 5.06762 5.20027 5.21894 5.23846 5.25228 5.28955 5.30555 5.34432 5.36121 5.47880 5.48301 5.49289 5.50795 5.50939 5.53259 5.54036 5.55305 5.57846 5.67074 49.72189 49.74172 49.76167 49.76537 49.77530 49.78947 49.79891 49.80706 49.82840 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 -0.600682 0.342340 0.317004 0.397438 0.358627 0.311241 -0.890960 0.378795 -0.508931 0.401113 0.561094 0.453197 -0.702354 0.345733 -0.775242 0.357831 -0.626428 0.307447 -0.724845 0.380011 0.359170 -0.701505 0.352294 0.359502 -0.589371 0.345411 0.371844 0.420225 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 0.058661 0.048929 0.742818 0.002006 0.002814 -0.007740 0.014336 0.010291 0.127884 1.00000 8.56611055e-01 6.94259992e-01 3.16013395e-01 8.19955380e+01 -3.43872286e-01 7.47503360e+01 1.39247509e+00 -1.62839213e+00 6.99257010e+01 -3.7924 -0.0001 0.0007 0.0009 4.0949 5.0719 36.2061 38.7579 75.4111 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 36.2052 38.7547 75.4110 79.7888 87.5292 91.6036 93.8568 105.9325 126.6253 139.8616 161.5935 164.3553 182.1330 193.0197 199.1177 210.3340 231.9512 238.7267 267.1402 277.0553 311.4841 314.1492 322.7079 343.9811 374.9118 388.8664 413.2078 441.3362 489.0145 498.3596 518.9259 554.4051 563.5454 590.7330 598.5999 654.9206 661.1271 706.5317 740.8567 780.8068 815.5188 825.7172 840.1880 901.0770 919.1654 954.6037 1009.8227 1125.1173 1388.2593 1619.1617 1636.1149 1639.5644 1641.1125 1650.1160 1654.8617 1669.9352 1692.1028 1764.7797 1802.0587 1866.2113 3042.6947 3168.4356 3205.6730 3379.3799 3415.5411 3501.7551 3520.0015 3548.7066 3601.1788 3617.2547 3658.1844 3747.5021 3814.2850 3846.0019 3851.7017 3855.0102 3857.6540 3909.6575 4.7176 5.1963 5.5092 6.2946 4.5384 3.0161 1.3216 6.1561 6.7979 4.1949 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6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9879,-1.2667,.9113;1.3729,-1.7818,.36;1.4635,-.9397,1.6587;1.7908,1.7969,.2753;.3742,-1.4743,-1.7171;-4.7919,-1.6136,1.391;-1.7287,-.4701,.4471;-1.3074,-1.2108,-.0314;.9434,2.1819,.6439;.6724,1.6214,1.427;-2.6804,-.6873,.5643;.1719,2.012,-.1163;.0479,-2.0654,-1.0087;-.0646,-2.9405,-1.3969;2.8498,.7526,-.4866;3.798,.9279,-.5086;-4.3751,-1.0269,.7509;-5.0892,-.5743,.2891;.0366,.3617,2.3275;-.7425,.0166,1.8281;-.2177,.4617,3.252;1.053,.0808,-2.5054;1.2652,.1241,-3.4452;1.8601,.3399,-2.013;-.7614,1.6203,-1.0234;-.3001,1.1805,-1.7643;-1.3088,.9253,-.5894;2.6915,-.074,.0602; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF12 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 45 624.2931066430 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) -0.0271491142 0.000000 0.973421 0.000000 0.969823 1.550438 0.000000 3.135067 3.604009 3.083745 0.000000 3.091265 2.325219 3.587280 4.083778 0.000000 6.805667 6.252655 6.297336 7.497249 6.030616 0.000000 3.829281 3.368650 3.446529 4.189997 3.180337 3.403174 0.000000 3.427995 2.768241 3.256973 4.328925 2.395629 3.785098 0.977278 0.000000 3.613162 3.996965 3.323271 1.001122 4.389316 6.917913 3.769882 4.127062 0.000000 3.215167 3.634624 2.690420 1.614943 4.422365 6.350196 3.331621 3.750693 1.000378 0.000000 4.716956 4.203412 4.293437 5.123179 3.892902 2.449453 0.983185 1.585541 4.622852 4.161212 0.000000 3.886310 4.007735 3.678431 1.679475 3.841559 6.328957 3.176548 3.547101 1.096379 1.668742 3.985591 0.000000 2.843902 1.925938 3.222704 4.427560 0.978651 5.420932 2.796531 1.876791 4.644565 4.462536 3.437585 4.175686 0.000000 3.513197 2.548704 3.959215 5.355585 1.563656 5.646345 3.503288 2.530116 5.605396 5.415596 3.970654 5.120892 0.964041 0.000000 2.602790 3.053132 3.063985 1.671094 3.549947 8.217114 4.830135 4.620095 2.637326 3.026199 5.810482 2.982394 4.008027 4.791866 0.000000 3.179368 3.738748 3.692508 2.323489 4.353573 9.157223 5.780374 5.555849 3.324134 3.741261 6.762418 3.805038 4.824182 5.538359 0.964499 0.000000 6.369582 5.810485 5.909416 6.798425 5.370929 0.963164 2.721326 3.171176 6.212406 5.739992 1.738406 5.537283 4.872125 5.182277 7.543069 8.497497 0.000000 7.138068 6.574259 6.704255 7.277164 5.889210 1.543600 3.365786 3.848294 6.641859 6.269880 2.427051 5.876357 5.504272 5.804163 8.086425 9.048484 0.963328 0.000000 2.909400 3.201662 2.043692 3.057524 4.454593 5.300344 2.709969 3.137398 2.640015 1.673900 3.404649 2.951896 4.125571 4.978557 3.998267 4.744679 4.886423 5.595092 0.000000 3.153194 3.140724 2.410321 3.463853 4.004781 4.387079 1.765365 2.298534 2.988783 2.176707 2.418322 2.932244 3.606455 4.427772 4.336421 5.187188 3.930019 4.648798 0.987673 0.000000 3.651136 3.990767 2.707170 3.831108 5.365643 5.356642 3.319398 3.842520 3.333009 2.338309 3.822157 3.728286 4.960788 5.762888 4.844737 5.521340 5.074964 5.795115 0.964038 1.581432 0.000000 3.789933 3.432551 4.306915 3.349928 1.870910 7.226037 4.093770 3.655231 3.787504 4.240526 4.894008 3.195931 2.802904 3.406764 2.784899 3.498606 6.426074 6.779682 4.946588 4.691180 5.908230 0.000000 4.629835 4.257212 5.217319 4.113013 2.516928 7.943398 4.946451 4.478284 4.589049 5.131433 5.683553 3.980148 3.494597 3.918640 3.414556 3.960396 7.123589 7.403454 5.906760 5.643607 6.867695 0.964435 0.000000 3.338945 3.220289 3.908382 2.713616 2.363668 7.723538 4.425857 4.045379 3.360405 3.858233 5.321108 3.040307 3.174608 3.852992 1.865332 2.522723 6.955956 7.377537 4.707966 4.651011 5.661410 0.980424 1.565842 0.000000 4.431303 4.247734 4.324024 2.869119 3.368540 5.703699 2.732770 3.049174 2.449867 2.839051 3.395354 1.359173 3.773487 4.628863 3.752620 4.640376 4.818123 5.026746 3.667350 3.271571 4.462824 2.803299 3.494453 3.080769 0.000000 4.287444 4.010801 4.395655 2.985297 2.739426 6.159407 3.107340 3.120220 2.889406 3.365144 3.817912 1.905279 3.350725 4.144047 3.426040 4.293660 5.272909 5.498184 4.186419 3.801994 5.068124 1.894611 2.528247 2.331351 0.977283 0.000000 4.233868 3.927022 4.027164 3.333946 3.140421 4.743447 1.788345 2.207862 2.858772 2.911285 2.411038 1.896597 3.310704 4.140693 4.163510 5.107488 3.874245 4.160740 3.261347 2.644044 4.020189 3.156314 3.927249 3.522985 0.985350 1.569296 0.000000 1.625286 2.178299 2.193664 2.087537 3.238731 7.755132 4.454711 4.158328 2.913013 2.969693 5.430217 3.275814 3.477939 4.235064 1.003750 1.597462 7.163877 7.800044 3.518287 3.863371 4.351712 3.048131 3.789629 2.271663 3.995915 3.721842 4.174084 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:-1.4115,-.3837,2.0638;-.8285,.3955,2.0842;-.8274,-1.1486,1.9446;-2.0586,-1.2423,-.8811;-.3962,2.1643,.6382;5.2096,-.0561,.5242;1.8372,-.027,.0684;1.503,.7042,.624;-1.2623,-1.6734,-1.308;-.709,-2.0759,-.5782;2.8157,.0542,.0173;-.6541,-.8586,-1.7183;.2004,1.8465,1.3458;.4232,2.6075,1.894;-2.9902,-.1749,.005;-3.9354,-.3198,.1314;4.5426,.1958,-.1234;5.0185,.4517,-.9209;.3751,-2.2227,.6888;1.0864,-1.5545,.5366;.7924,-3.0604,.9199;-1.5643,2.0704,-.8202;-1.9777,2.8581,-1.1928;-2.2842,1.4461,-.5893;.1266,.2033,-2.0503;-.3705,1.0208,-1.851;.898,.1946,-1.4372;-2.5341,-.2549,.8956; 0.9492863 0.5220086 0.4927387 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= 2.21D-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 -688.662725526201 -688.662725526 1 6.864352361920e+02 -2.863705753916e+03 8.643418346688e+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. PT54.600S Tue Aug 1 12:23:14 2023 -19.31897 -19.28890 -19.28595 -19.28376 -19.28204 -19.27961 -19.27418 -19.26841 -19.25595 -1.22717 -1.18218 -1.17506 -1.17400 -1.16780 -1.16600 -1.16306 -1.14792 -1.14144 -0.72795 -0.71319 -0.70666 -0.70095 -0.69640 -0.69267 -0.68697 -0.68417 -0.68246 -0.66835 -0.59866 -0.57704 -0.57122 -0.56446 -0.55209 -0.54617 -0.54049 -0.52396 -0.51440 -0.48854 -0.48533 -0.48357 -0.47777 -0.47483 -0.46957 -0.46500 -0.45336 -0.13903 -0.10933 -0.10013 -0.09087 -0.07880 -0.05717 -0.03775 -0.03565 -0.02716 -0.02117 -0.01594 -0.01261 -0.00503 0.00892 0.01455 0.02000 0.02717 0.03296 0.03881 0.04240 0.04804 0.05670 0.06248 0.06526 0.08036 0.08692 0.09288 0.09382 0.09482 0.09895 0.09954 0.11072 0.11567 0.11769 0.12032 0.12436 0.12875 0.13233 0.13772 0.14603 0.15966 0.16692 0.16964 0.17516 0.18495 0.19589 0.22260 0.24736 0.27706 0.29014 0.29593 0.30856 0.32774 0.35445 0.36172 0.36889 0.36961 0.37706 0.39329 0.39725 0.40657 0.41848 0.42892 0.43184 0.43720 0.44847 0.45772 0.46534 0.49427 0.50090 0.52446 0.54345 0.56176 0.57695 0.75626 0.76627 0.77786 0.79019 0.79973 0.80196 0.81853 0.82752 0.83066 0.84455 0.84879 0.85841 0.88063 0.88751 0.89134 0.89529 0.90461 0.91256 0.92404 0.93795 0.94529 0.95628 0.96112 0.97164 0.98555 0.99923 1.02220 1.06181 1.10061 1.11279 1.11809 1.12173 1.12938 1.13774 1.16148 1.17275 1.17819 1.20140 1.21371 1.22055 1.24712 1.26479 1.27293 1.28142 1.30037 1.31981 1.32859 1.34228 1.36408 1.37487 1.39888 1.40519 1.41560 1.42715 1.44177 1.45229 1.45952 1.47547 1.49328 1.49850 1.53646 1.55235 1.57015 1.57248 1.58694 1.60812 1.62239 1.63682 1.66201 1.67001 1.68616 1.73269 1.75399 1.84386 1.88221 1.89614 1.90082 1.90604 1.94708 1.99955 2.03363 2.04530 2.07901 2.10141 2.11084 2.12228 2.15317 2.15960 2.18684 2.21669 2.22713 2.24531 2.25692 2.28455 2.37436 2.38152 2.38652 2.42452 2.42495 2.46247 2.49105 2.49587 2.51744 2.54185 2.59924 2.60820 2.64630 2.65145 2.67005 2.69100 2.72002 2.80158 2.90643 2.93044 2.93435 2.94200 2.95148 2.96920 2.97403 2.99374 2.99703 3.00001 3.01463 3.02373 3.04753 3.05466 3.06855 3.07681 3.13253 3.14408 3.15623 3.15908 3.16369 3.17672 3.19168 3.20521 3.21955 3.23481 3.38018 3.52092 3.53605 3.54582 3.55534 3.57071 3.58029 3.59891 3.63404 3.67486 3.71931 3.74037 3.74890 3.75675 3.76431 3.76931 3.78655 3.81209 3.83124 4.79238 4.82848 4.84478 4.85731 4.86748 4.88070 4.89418 4.92524 5.06762 5.20027 5.21894 5.23846 5.25228 5.28955 5.30555 5.34432 5.36121 5.47880 5.48301 5.49289 5.50795 5.50939 5.53259 5.54036 5.55305 5.57846 5.67074 49.72189 49.74172 49.76167 49.76537 49.77530 49.78947 49.79891 49.80706 49.82840 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 -0.600683 0.342340 0.317004 0.397438 0.358627 0.311240 -0.890961 0.378795 -0.508931 0.401114 0.561094 0.453198 -0.702353 0.345733 -0.775242 0.357831 -0.626428 0.307447 -0.724845 0.380011 0.359170 -0.701505 0.352294 0.359502 -0.589371 0.345411 0.371844 0.420225 1.00000 2.1773 1.7646 0.8032 2.9154 -2.1146 -33.2391 -57.4196 -5.2166 4.8289 -3.1075 28.8098 -2.3147 -26.4951 -5.2166 4.8289 -3.1075 133.5190 16.3135 7.3722 -8.1963 9.8769 -13.4215 17.7995 18.1082 15.5919 3.3124 -133.4636 -428.0906 -620.5897 23.6243 -26.6814 -89.8305 -36.6679 33.9374 11.6511 -346.8599 -320.3867 -156.1545 -50.1212 38.1199 -12.2179 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-192 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF12 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6627255 RMSD=3.038e-09 Dipole=-0.7785796,-0.7900214,-0.2921047 Quadrupole=14.9553683,-14.9013086,-0.0540598,10.6400614,-10.7080723,2.7256223 PG=C01 [X(H19O9)] 0 1.9879483779 -1.2666569071 0.9112583357 0 1.3728634891 -1.7817927013 0.3600287048 0 1.4635262974 -0.9396510291 1.6586569344 0 1.7908290812 1.7968953788 0.2753027377 0 0.3741653262 -1.4742581757 -1.7171491324 0 -4.7919185584 -1.6135935357 1.3909838759 0 -1.7287086 -0.4701284986 0.4471497685 0 -1.3074276476 -1.2108197772 -0.0313602346 0 0.9433970128 2.1818779339 0.6439391282 0 0.6723969868 1.6213638323 1.4269708865 0 -2.6804197986 -0.6873317251 0.5642845168 0 0.1718636468 2.0119759259 -0.1162684859 0 0.047920776 -2.0653515336 -1.0086783167 0 -0.0645689587 -2.9405477166 -1.39694817 0 2.8498377258 0.7526305021 -0.4866473798 0 3.7980302129 0.9278660503 -0.5086194137 0 -4.3750990005 -1.026883364 0.750891591 0 -5.0891655324 -0.5743057219 0.2890649978 0 0.0366477063 0.3616520461 2.3274661117 0 -0.7424918412 0.0166054897 1.8280838178 0 -0.2176798996 0.4616749584 3.2519563474 0 1.0529604915 0.0807795911 -2.5054369821 0 1.2652411101 0.1240760645 -3.4452225194 0 1.8601418278 0.3399337837 -2.0129653075 0 -0.7614244603 1.6202891995 -1.0234097055 0 -0.3001494561 1.1804610361 -1.7642596797 0 -1.308817638 0.9253443146 -0.5894429277 0 2.6914540198 -0.074044383 0.0601951268 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:1.9879,-1.2667,.9113;1.3729,-1.7818,.36;1.4635,-.9397,1.6587;1.7908,1.7969,.2753;.3742,-1.4743,-1.7171;-4.7919,-1.6136,1.391;-1.7287,-.4701,.4471;-1.3074,-1.2108,-.0314;.9434,2.1819,.6439;.6724,1.6214,1.427;-2.6804,-.6873,.5643;.1719,2.012,-.1163;.0479,-2.0654,-1.0087;-.0646,-2.9405,-1.3969;2.8498,.7526,-.4866;3.798,.9279,-.5086;-4.3751,-1.0269,.7509;-5.0892,-.5743,.2891;.0366,.3617,2.3275;-.7425,.0166,1.8281;-.2177,.4617,3.252;1.053,.0808,-2.5054;1.2652,.1241,-3.4452;1.8601,.3399,-2.013;-.7614,1.6203,-1.0234;-.3001,1.1805,-1.7643;-1.3088,.9253,-.5894;2.6915,-.074,.0602; 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/ CONF12 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 45 624.2931066430 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) -0.0271491142 0.000000 0.973421 0.000000 0.969823 1.550438 0.000000 3.135067 3.604009 3.083745 0.000000 3.091265 2.325219 3.587280 4.083778 0.000000 6.805667 6.252655 6.297336 7.497249 6.030616 0.000000 3.829281 3.368650 3.446529 4.189997 3.180337 3.403174 0.000000 3.427995 2.768241 3.256973 4.328925 2.395629 3.785098 0.977278 0.000000 3.613162 3.996965 3.323271 1.001122 4.389316 6.917913 3.769882 4.127062 0.000000 3.215167 3.634624 2.690420 1.614943 4.422365 6.350196 3.331621 3.750693 1.000378 0.000000 4.716956 4.203412 4.293437 5.123179 3.892902 2.449453 0.983185 1.585541 4.622852 4.161212 0.000000 3.886310 4.007735 3.678431 1.679475 3.841559 6.328957 3.176548 3.547101 1.096379 1.668742 3.985591 0.000000 2.843902 1.925938 3.222704 4.427560 0.978651 5.420932 2.796531 1.876791 4.644565 4.462536 3.437585 4.175686 0.000000 3.513197 2.548704 3.959215 5.355585 1.563656 5.646345 3.503288 2.530116 5.605396 5.415596 3.970654 5.120892 0.964041 0.000000 2.602790 3.053132 3.063985 1.671094 3.549947 8.217114 4.830135 4.620095 2.637326 3.026199 5.810482 2.982394 4.008027 4.791866 0.000000 3.179368 3.738748 3.692508 2.323489 4.353573 9.157223 5.780374 5.555849 3.324134 3.741261 6.762418 3.805038 4.824182 5.538359 0.964499 0.000000 6.369582 5.810485 5.909416 6.798425 5.370929 0.963164 2.721326 3.171176 6.212406 5.739992 1.738406 5.537283 4.872125 5.182277 7.543069 8.497497 0.000000 7.138068 6.574259 6.704255 7.277164 5.889210 1.543600 3.365786 3.848294 6.641859 6.269880 2.427051 5.876357 5.504272 5.804163 8.086425 9.048484 0.963328 0.000000 2.909400 3.201662 2.043692 3.057524 4.454593 5.300344 2.709969 3.137398 2.640015 1.673900 3.404649 2.951896 4.125571 4.978557 3.998267 4.744679 4.886423 5.595092 0.000000 3.153194 3.140724 2.410321 3.463853 4.004781 4.387079 1.765365 2.298534 2.988783 2.176707 2.418322 2.932244 3.606455 4.427772 4.336421 5.187188 3.930019 4.648798 0.987673 0.000000 3.651136 3.990767 2.707170 3.831108 5.365643 5.356642 3.319398 3.842520 3.333009 2.338309 3.822157 3.728286 4.960788 5.762888 4.844737 5.521340 5.074964 5.795115 0.964038 1.581432 0.000000 3.789933 3.432551 4.306915 3.349928 1.870910 7.226037 4.093770 3.655231 3.787504 4.240526 4.894008 3.195931 2.802904 3.406764 2.784899 3.498606 6.426074 6.779682 4.946588 4.691180 5.908230 0.000000 4.629835 4.257212 5.217319 4.113013 2.516928 7.943398 4.946451 4.478284 4.589049 5.131433 5.683553 3.980148 3.494597 3.918640 3.414556 3.960396 7.123589 7.403454 5.906760 5.643607 6.867695 0.964435 0.000000 3.338945 3.220289 3.908382 2.713616 2.363668 7.723538 4.425857 4.045379 3.360405 3.858233 5.321108 3.040307 3.174608 3.852992 1.865332 2.522723 6.955956 7.377537 4.707966 4.651011 5.661410 0.980424 1.565842 0.000000 4.431303 4.247734 4.324024 2.869119 3.368540 5.703699 2.732770 3.049174 2.449867 2.839051 3.395354 1.359173 3.773487 4.628863 3.752620 4.640376 4.818123 5.026746 3.667350 3.271571 4.462824 2.803299 3.494453 3.080769 0.000000 4.287444 4.010801 4.395655 2.985297 2.739426 6.159407 3.107340 3.120220 2.889406 3.365144 3.817912 1.905279 3.350725 4.144047 3.426040 4.293660 5.272909 5.498184 4.186419 3.801994 5.068124 1.894611 2.528247 2.331351 0.977283 0.000000 4.233868 3.927022 4.027164 3.333946 3.140421 4.743447 1.788345 2.207862 2.858772 2.911285 2.411038 1.896597 3.310704 4.140693 4.163510 5.107488 3.874245 4.160740 3.261347 2.644044 4.020189 3.156314 3.927249 3.522985 0.985350 1.569296 0.000000 1.625286 2.178299 2.193664 2.087537 3.238731 7.755132 4.454711 4.158328 2.913013 2.969693 5.430217 3.275814 3.477939 4.235064 1.003750 1.597462 7.163877 7.800044 3.518287 3.863371 4.351712 3.048131 3.789629 2.271663 3.995915 3.721842 4.174084 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:-1.4115,-.3837,2.0638;-.8285,.3955,2.0842;-.8274,-1.1486,1.9446;-2.0586,-1.2423,-.8811;-.3962,2.1643,.6382;5.2096,-.0561,.5242;1.8372,-.027,.0684;1.503,.7042,.624;-1.2623,-1.6734,-1.308;-.709,-2.0759,-.5782;2.8157,.0542,.0173;-.6541,-.8586,-1.7183;.2004,1.8465,1.3458;.4232,2.6075,1.894;-2.9902,-.1749,.005;-3.9354,-.3198,.1314;4.5426,.1958,-.1234;5.0185,.4517,-.9209;.3751,-2.2227,.6888;1.0864,-1.5545,.5366;.7924,-3.0604,.9199;-1.5643,2.0704,-.8202;-1.9777,2.8581,-1.1928;-2.2842,1.4461,-.5893;.1266,.2033,-2.0503;-.3705,1.0208,-1.851;.898,.1946,-1.4372;-2.5341,-.2549,.8956; 0.9492863 0.5220086 0.4927387 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= 2.21D-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 -688.662725526200 -688.662725526 1 6.864352361920e+02 -2.863705753916e+03 8.643418346688e+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. PT1524.400S Tue Aug 1 12:26:51 2023 -19.31897 -19.28890 -19.28595 -19.28376 -19.28204 -19.27961 -19.27418 -19.26841 -19.25595 -1.22717 -1.18218 -1.17506 -1.17400 -1.16780 -1.16600 -1.16306 -1.14792 -1.14144 -0.72795 -0.71319 -0.70666 -0.70095 -0.69640 -0.69267 -0.68697 -0.68417 -0.68246 -0.66835 -0.59866 -0.57704 -0.57122 -0.56446 -0.55209 -0.54617 -0.54049 -0.52396 -0.51440 -0.48854 -0.48533 -0.48357 -0.47777 -0.47483 -0.46957 -0.46500 -0.45336 -0.13903 -0.10933 -0.10013 -0.09087 -0.07880 -0.05717 -0.03775 -0.03565 -0.02716 -0.02117 -0.01594 -0.01261 -0.00503 0.00892 0.01455 0.02000 0.02717 0.03296 0.03881 0.04240 0.04804 0.05670 0.06248 0.06526 0.08036 0.08692 0.09288 0.09382 0.09482 0.09895 0.09954 0.11072 0.11567 0.11769 0.12032 0.12436 0.12875 0.13233 0.13772 0.14603 0.15966 0.16692 0.16964 0.17516 0.18495 0.19589 0.22260 0.24736 0.27706 0.29014 0.29593 0.30856 0.32774 0.35445 0.36172 0.36889 0.36961 0.37706 0.39329 0.39725 0.40657 0.41848 0.42892 0.43184 0.43720 0.44847 0.45772 0.46534 0.49427 0.50090 0.52446 0.54345 0.56176 0.57695 0.75626 0.76627 0.77786 0.79019 0.79973 0.80196 0.81853 0.82752 0.83066 0.84455 0.84879 0.85841 0.88063 0.88751 0.89134 0.89529 0.90461 0.91256 0.92404 0.93795 0.94529 0.95628 0.96112 0.97164 0.98555 0.99923 1.02220 1.06181 1.10061 1.11279 1.11809 1.12173 1.12938 1.13774 1.16148 1.17275 1.17819 1.20140 1.21371 1.22055 1.24712 1.26479 1.27293 1.28142 1.30037 1.31981 1.32859 1.34228 1.36408 1.37487 1.39888 1.40519 1.41560 1.42715 1.44177 1.45229 1.45952 1.47547 1.49328 1.49850 1.53646 1.55235 1.57015 1.57248 1.58694 1.60812 1.62239 1.63682 1.66201 1.67001 1.68616 1.73269 1.75399 1.84386 1.88221 1.89614 1.90082 1.90604 1.94708 1.99955 2.03363 2.04530 2.07901 2.10141 2.11084 2.12228 2.15317 2.15960 2.18684 2.21669 2.22713 2.24531 2.25692 2.28455 2.37436 2.38152 2.38652 2.42452 2.42495 2.46247 2.49105 2.49587 2.51744 2.54185 2.59924 2.60820 2.64630 2.65145 2.67005 2.69100 2.72002 2.80158 2.90643 2.93044 2.93435 2.94200 2.95148 2.96920 2.97403 2.99374 2.99703 3.00001 3.01463 3.02373 3.04753 3.05466 3.06855 3.07681 3.13253 3.14408 3.15623 3.15908 3.16369 3.17672 3.19168 3.20521 3.21955 3.23481 3.38018 3.52092 3.53605 3.54582 3.55534 3.57071 3.58029 3.59891 3.63404 3.67486 3.71931 3.74037 3.74890 3.75675 3.76431 3.76931 3.78655 3.81209 3.83124 4.79238 4.82848 4.84478 4.85731 4.86748 4.88070 4.89418 4.92524 5.06762 5.20027 5.21894 5.23846 5.25228 5.28955 5.30555 5.34432 5.36121 5.47880 5.48301 5.49289 5.50795 5.50939 5.53259 5.54036 5.55305 5.57846 5.67074 49.72189 49.74172 49.76167 49.76537 49.77530 49.78947 49.79891 49.80706 49.82840 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 -0.600683 0.342340 0.317004 0.397438 0.358627 0.311240 -0.890961 0.378795 -0.508931 0.401114 0.561094 0.453198 -0.702353 0.345733 -0.775242 0.357831 -0.626428 0.307447 -0.724845 0.380011 0.359170 -0.701505 0.352294 0.359502 -0.589371 0.345411 0.371844 0.420225 1.00000 2.1773 1.7646 0.8032 2.9154 -2.1146 -33.2391 -57.4196 -5.2166 4.8289 -3.1075 28.8098 -2.3147 -26.4951 -5.2166 4.8289 -3.1075 133.5190 16.3135 7.3722 -8.1963 9.8769 -13.4215 17.7995 18.1082 15.5919 3.3124 -133.4636 -428.0906 -620.5897 23.6243 -26.6814 -89.8305 -36.6679 33.9374 11.6511 -346.8599 -320.3867 -156.1545 -50.1212 38.1199 -12.2179 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-192 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF12 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6627255 RMSD=3.038e-09 Dipole=-0.7785796,-0.7900214,-0.2921047 Quadrupole=14.9553683,-14.9013086,-0.0540598,10.6400614,-10.7080723,2.7256223 PG=C01 [X(H19O9)] 0 1.9879483779 -1.2666569071 0.9112583357 0 1.3728634891 -1.7817927013 0.3600287048 0 1.4635262974 -0.9396510291 1.6586569344 0 1.7908290812 1.7968953788 0.2753027377 0 0.3741653262 -1.4742581757 -1.7171491324 0 -4.7919185584 -1.6135935357 1.3909838759 0 -1.7287086 -0.4701284986 0.4471497685 0 -1.3074276476 -1.2108197772 -0.0313602346 0 0.9433970128 2.1818779339 0.6439391282 0 0.6723969868 1.6213638323 1.4269708865 0 -2.6804197986 -0.6873317251 0.5642845168 0 0.1718636468 2.0119759259 -0.1162684859 0 0.047920776 -2.0653515336 -1.0086783167 0 -0.0645689587 -2.9405477166 -1.39694817 0 2.8498377258 0.7526305021 -0.4866473798 0 3.7980302129 0.9278660503 -0.5086194137 0 -4.3750990005 -1.026883364 0.750891591 0 -5.0891655324 -0.5743057219 0.2890649978 0 0.0366477063 0.3616520461 2.3274661117 0 -0.7424918412 0.0166054897 1.8280838178 0 -0.2176798996 0.4616749584 3.2519563474 0 1.0529604915 0.0807795911 -2.5054369821 0 1.2652411101 0.1240760645 -3.4452225194 0 1.8601418278 0.3399337837 -2.0129653075 0 -0.7614244603 1.6202891995 -1.0234097055 0 -0.3001494561 1.1804610361 -1.7642596797 0 -1.308817638 0.9253443146 -0.5894429277 0 2.6914540198 -0.074044383 0.0601951268 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:1.9879,-1.2667,.9113;1.3729,-1.7818,.36;1.4635,-.9397,1.6587;1.7908,1.7969,.2753;.3742,-1.4743,-1.7171;-4.7919,-1.6136,1.391;-1.7287,-.4701,.4471;-1.3074,-1.2108,-.0314;.9434,2.1819,.6439;.6724,1.6214,1.427;-2.6804,-.6873,.5643;.1719,2.012,-.1163;.0479,-2.0654,-1.0087;-.0646,-2.9405,-1.3969;2.8498,.7526,-.4866;3.798,.9279,-.5086;-4.3751,-1.0269,.7509;-5.0892,-.5743,.2891;.0366,.3617,2.3275;-.7425,.0166,1.8281;-.2177,.4617,3.252;1.053,.0808,-2.5054;1.2652,.1241,-3.4452;1.8601,.3399,-2.013;-.7614,1.6203,-1.0234;-.3001,1.1805,-1.7643;-1.3088,.9253,-.5894;2.6915,-.074,.0602; 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/ CONF12 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 45 624.2931066430 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) -0.0271491142 0.000000 0.973421 0.000000 0.969823 1.550438 0.000000 3.135067 3.604009 3.083745 0.000000 3.091265 2.325219 3.587280 4.083778 0.000000 6.805667 6.252655 6.297336 7.497249 6.030616 0.000000 3.829281 3.368650 3.446529 4.189997 3.180337 3.403174 0.000000 3.427995 2.768241 3.256973 4.328925 2.395629 3.785098 0.977278 0.000000 3.613162 3.996965 3.323271 1.001122 4.389316 6.917913 3.769882 4.127062 0.000000 3.215167 3.634624 2.690420 1.614943 4.422365 6.350196 3.331621 3.750693 1.000378 0.000000 4.716956 4.203412 4.293437 5.123179 3.892902 2.449453 0.983185 1.585541 4.622852 4.161212 0.000000 3.886310 4.007735 3.678431 1.679475 3.841559 6.328957 3.176548 3.547101 1.096379 1.668742 3.985591 0.000000 2.843902 1.925938 3.222704 4.427560 0.978651 5.420932 2.796531 1.876791 4.644565 4.462536 3.437585 4.175686 0.000000 3.513197 2.548704 3.959215 5.355585 1.563656 5.646345 3.503288 2.530116 5.605396 5.415596 3.970654 5.120892 0.964041 0.000000 2.602790 3.053132 3.063985 1.671094 3.549947 8.217114 4.830135 4.620095 2.637326 3.026199 5.810482 2.982394 4.008027 4.791866 0.000000 3.179368 3.738748 3.692508 2.323489 4.353573 9.157223 5.780374 5.555849 3.324134 3.741261 6.762418 3.805038 4.824182 5.538359 0.964499 0.000000 6.369582 5.810485 5.909416 6.798425 5.370929 0.963164 2.721326 3.171176 6.212406 5.739992 1.738406 5.537283 4.872125 5.182277 7.543069 8.497497 0.000000 7.138068 6.574259 6.704255 7.277164 5.889210 1.543600 3.365786 3.848294 6.641859 6.269880 2.427051 5.876357 5.504272 5.804163 8.086425 9.048484 0.963328 0.000000 2.909400 3.201662 2.043692 3.057524 4.454593 5.300344 2.709969 3.137398 2.640015 1.673900 3.404649 2.951896 4.125571 4.978557 3.998267 4.744679 4.886423 5.595092 0.000000 3.153194 3.140724 2.410321 3.463853 4.004781 4.387079 1.765365 2.298534 2.988783 2.176707 2.418322 2.932244 3.606455 4.427772 4.336421 5.187188 3.930019 4.648798 0.987673 0.000000 3.651136 3.990767 2.707170 3.831108 5.365643 5.356642 3.319398 3.842520 3.333009 2.338309 3.822157 3.728286 4.960788 5.762888 4.844737 5.521340 5.074964 5.795115 0.964038 1.581432 0.000000 3.789933 3.432551 4.306915 3.349928 1.870910 7.226037 4.093770 3.655231 3.787504 4.240526 4.894008 3.195931 2.802904 3.406764 2.784899 3.498606 6.426074 6.779682 4.946588 4.691180 5.908230 0.000000 4.629835 4.257212 5.217319 4.113013 2.516928 7.943398 4.946451 4.478284 4.589049 5.131433 5.683553 3.980148 3.494597 3.918640 3.414556 3.960396 7.123589 7.403454 5.906760 5.643607 6.867695 0.964435 0.000000 3.338945 3.220289 3.908382 2.713616 2.363668 7.723538 4.425857 4.045379 3.360405 3.858233 5.321108 3.040307 3.174608 3.852992 1.865332 2.522723 6.955956 7.377537 4.707966 4.651011 5.661410 0.980424 1.565842 0.000000 4.431303 4.247734 4.324024 2.869119 3.368540 5.703699 2.732770 3.049174 2.449867 2.839051 3.395354 1.359173 3.773487 4.628863 3.752620 4.640376 4.818123 5.026746 3.667350 3.271571 4.462824 2.803299 3.494453 3.080769 0.000000 4.287444 4.010801 4.395655 2.985297 2.739426 6.159407 3.107340 3.120220 2.889406 3.365144 3.817912 1.905279 3.350725 4.144047 3.426040 4.293660 5.272909 5.498184 4.186419 3.801994 5.068124 1.894611 2.528247 2.331351 0.977283 0.000000 4.233868 3.927022 4.027164 3.333946 3.140421 4.743447 1.788345 2.207862 2.858772 2.911285 2.411038 1.896597 3.310704 4.140693 4.163510 5.107488 3.874245 4.160740 3.261347 2.644044 4.020189 3.156314 3.927249 3.522985 0.985350 1.569296 0.000000 1.625286 2.178299 2.193664 2.087537 3.238731 7.755132 4.454711 4.158328 2.913013 2.969693 5.430217 3.275814 3.477939 4.235064 1.003750 1.597462 7.163877 7.800044 3.518287 3.863371 4.351712 3.048131 3.789629 2.271663 3.995915 3.721842 4.174084 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:-1.4115,-.3837,2.0638;-.8285,.3955,2.0842;-.8274,-1.1486,1.9446;-2.0586,-1.2423,-.8811;-.3962,2.1643,.6382;5.2096,-.0561,.5242;1.8372,-.027,.0684;1.503,.7042,.624;-1.2623,-1.6734,-1.308;-.709,-2.0759,-.5782;2.8157,.0542,.0173;-.6541,-.8586,-1.7183;.2004,1.8465,1.3458;.4232,2.6075,1.894;-2.9902,-.1749,.005;-3.9354,-.3198,.1314;4.5426,.1958,-.1234;5.0185,.4517,-.9209;.3751,-2.2227,.6888;1.0864,-1.5545,.5366;.7924,-3.0604,.9199;-1.5643,2.0704,-.8202;-1.9777,2.8581,-1.1928;-2.2842,1.4461,-.5893;.1266,.2033,-2.0503;-.3705,1.0208,-1.851;.898,.1946,-1.4372;-2.5341,-.2549,.8956; 0.9492863 0.5220086 0.4927387 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= 1.37D-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 -688.670310120208 -688.689236857578 -0.018926737370 -688.689338586931 -0.000101729353 -688.689401645769 -0.000063058838 -688.689412103441 -0.000010457672 -688.689412470032 -0.000000366591 -688.689412516520 -0.000000046489 -688.689412521107 -0.000000004587 -688.689412521134 -0.000000000027 -688.689412521 9 6.863656148922e+02 -2.863780988787e+03 8.644600038447e+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. PT1284.600S Tue Aug 1 12:29:32 2023 -19.31866 -19.28746 -19.28477 -19.28245 -19.28067 -19.27985 -19.27324 -19.26752 -19.25587 -1.22554 -1.18015 -1.17327 -1.17239 -1.16571 -1.16416 -1.16124 -1.14637 -1.13989 -0.72628 -0.71182 -0.70451 -0.69912 -0.69430 -0.69092 -0.68515 -0.68237 -0.68076 -0.66700 -0.59813 -0.57653 -0.57034 -0.56425 -0.55130 -0.54568 -0.54070 -0.52349 -0.51430 -0.48776 -0.48459 -0.48293 -0.47696 -0.47535 -0.46939 -0.46515 -0.45383 -0.13920 -0.10974 -0.10051 -0.09122 -0.07942 -0.05805 -0.03804 -0.03630 -0.02788 -0.02129 -0.01631 -0.01293 -0.00512 0.00861 0.01378 0.01876 0.02518 0.03175 0.03717 0.04134 0.04756 0.05446 0.06147 0.06351 0.07696 0.08383 0.08937 0.09073 0.09280 0.09561 0.09794 0.10893 0.11387 0.11531 0.11802 0.12131 0.12608 0.12965 0.13462 0.14102 0.15689 0.16240 0.16670 0.16915 0.17922 0.18032 0.20655 0.23071 0.25071 0.26913 0.27721 0.28680 0.31053 0.31748 0.33458 0.33665 0.34426 0.35442 0.35864 0.35961 0.36691 0.37162 0.38008 0.38493 0.39225 0.40485 0.41789 0.42181 0.42745 0.44663 0.46272 0.47616 0.47744 0.49406 0.49663 0.50268 0.50426 0.51126 0.51713 0.53014 0.53749 0.54908 0.55777 0.56776 0.57571 0.59530 0.61181 0.62005 0.62598 0.64398 0.66107 0.66980 0.68467 0.69497 0.70138 0.70634 0.71132 0.72023 0.73109 0.74330 0.75119 0.75254 0.75944 0.76981 0.77093 0.77860 0.78670 0.79473 0.79689 0.80051 0.81186 0.82090 0.83069 0.83202 0.83841 0.84986 0.85276 0.85972 0.87111 0.87554 0.88528 0.89113 0.90059 0.91359 0.91946 0.92859 0.93981 0.94467 0.95084 0.96068 0.96635 0.98352 0.99734 1.00241 1.00942 1.01516 1.02629 1.04034 1.04159 1.04481 1.05456 1.06219 1.07522 1.08048 1.08416 1.10326 1.10734 1.12294 1.13117 1.13885 1.14211 1.15774 1.17967 1.19231 1.20187 1.22457 1.23312 1.23927 1.24899 1.26370 1.26836 1.27628 1.28111 1.30125 1.30465 1.33223 1.33688 1.34625 1.35269 1.35907 1.36447 1.36748 1.38256 1.40089 1.40465 1.42334 1.43064 1.43794 1.45407 1.47857 1.50276 1.51990 1.52685 1.53967 1.57524 1.58286 1.59987 1.61774 1.62472 1.64962 1.66158 1.70534 1.70628 1.72197 1.74965 1.78238 1.81357 1.82517 1.84496 1.85872 1.91208 1.95376 1.98369 2.02613 2.03709 2.05478 2.08316 2.09308 2.09834 2.13360 2.14174 2.16975 2.54446 2.55148 2.57293 2.57793 2.60138 2.60593 2.61375 2.64406 2.65623 2.67355 2.68581 2.73076 2.76330 2.77781 2.83238 2.84726 2.87152 2.90482 2.90814 2.91766 2.94900 2.98378 3.03611 3.03628 3.05036 3.07295 3.09704 3.10126 3.10560 3.12000 3.12625 3.15398 3.16001 3.16835 3.17833 3.19741 3.20301 3.21257 3.23357 3.23409 3.24983 3.25471 3.26842 3.28221 3.28879 3.29196 3.29430 3.30796 3.32638 3.33074 3.33290 3.33941 3.34761 3.35147 3.36576 3.37343 3.37518 3.39547 3.39858 3.40923 3.42466 3.44077 3.44701 3.47119 3.55981 3.64197 3.67337 3.68718 3.70286 3.72078 3.74003 3.76547 3.77571 3.83288 3.86701 3.87026 3.87948 3.89286 3.91262 3.92522 3.94730 3.95671 3.96955 3.97636 4.01134 4.02109 4.05301 4.06148 4.06497 4.08697 4.09858 4.14288 4.14655 4.17546 4.18686 4.20414 4.23093 4.23283 4.25314 4.27795 4.29876 4.30986 4.40929 4.44267 4.47283 4.48674 4.49548 4.50385 4.54705 4.57481 4.59863 4.64749 4.65873 4.68048 4.68317 4.69178 4.69622 4.72333 4.73037 4.73177 4.76993 4.85011 4.87249 4.93150 4.97011 4.97625 4.98904 4.99996 5.01041 5.02584 5.03679 5.06205 5.06753 5.07821 5.08726 5.09662 5.10213 5.11002 5.11240 5.12929 5.13659 5.14935 5.16427 5.16937 5.17622 5.18819 5.19278 5.20670 5.21630 5.22358 5.23293 5.23683 5.24898 5.25728 5.29358 5.30427 5.31682 5.32449 5.32811 5.34687 5.36407 5.36608 5.37830 5.38548 5.39991 5.41341 5.41833 5.42663 5.44006 5.44587 5.44685 5.45416 5.46167 5.47323 5.49012 5.51715 5.53264 5.55455 5.55765 5.57769 5.60676 5.62121 5.62413 5.63209 5.63279 5.63912 5.64071 5.65593 5.67662 5.70564 5.72652 5.75806 6.53346 6.68603 6.76724 6.80920 6.82081 6.82676 6.83905 6.84418 6.85485 6.87148 6.88116 6.88328 6.89864 6.90452 6.92735 6.93419 6.95568 6.98782 7.04608 14.19013 14.20660 14.21158 14.21371 14.21909 14.22543 14.22842 14.23999 14.24186 14.25445 14.27150 14.27844 14.28026 14.28303 14.29176 14.30137 14.30839 14.31697 14.32733 14.33008 14.33623 14.34450 14.34887 14.35996 14.36407 14.37416 14.38134 14.51644 14.53211 14.53380 14.53728 14.54234 14.55257 14.56440 14.57321 14.68136 14.79117 14.86873 14.89025 14.89224 14.90292 14.90843 14.91410 14.95114 14.95758 49.83991 49.85029 49.87337 49.87973 49.89414 49.91697 49.93511 49.94831 49.97010 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 -0.591615 0.321705 0.283210 0.420453 0.362033 0.254128 -0.858168 0.375941 -0.616985 0.416104 0.516207 0.594468 -0.649432 0.298509 -0.774012 0.308013 -0.503975 0.248368 -0.685702 0.410666 0.307708 -0.650651 0.306440 0.363638 -0.666138 0.324934 0.398001 0.486150 1.00000 2.0211 1.6162 0.6825 2.6763 -2.9112 -33.1950 -56.2668 -4.8699 4.6934 -2.9414 27.8798 -2.4040 -25.4758 -4.8699 4.6934 -2.9414 127.7968 15.0562 6.3052 -8.4592 9.2777 -12.8536 16.7034 17.2850 14.9240 3.1740 -170.6109 -427.7648 -609.8339 24.0906 -24.8476 -87.3209 -36.1186 31.1503 12.5762 -347.2039 -317.7407 -154.5365 -48.9883 38.6944 -10.5760 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-192 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF12 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6894125 RMSD=6.671e-09 Dipole=-0.7294584,-0.708123,-0.2741635 Quadrupole=14.4932848,-14.2848222,-0.2084625,10.3298648,-10.2677537,2.5791436 PG=C01 [X(H19O9)] 0 1.9879483779 -1.2666569071 0.9112583357 0 1.3728634891 -1.7817927013 0.3600287048 0 1.4635262974 -0.9396510291 1.6586569344 0 1.7908290812 1.7968953788 0.2753027377 0 0.3741653262 -1.4742581757 -1.7171491324 0 -4.7919185584 -1.6135935357 1.3909838759 0 -1.7287086 -0.4701284986 0.4471497685 0 -1.3074276476 -1.2108197772 -0.0313602346 0 0.9433970128 2.1818779339 0.6439391282 0 0.6723969868 1.6213638323 1.4269708865 0 -2.6804197986 -0.6873317251 0.5642845168 0 0.1718636468 2.0119759259 -0.1162684859 0 0.047920776 -2.0653515336 -1.0086783167 0 -0.0645689587 -2.9405477166 -1.39694817 0 2.8498377258 0.7526305021 -0.4866473798 0 3.7980302129 0.9278660503 -0.5086194137 0 -4.3750990005 -1.026883364 0.750891591 0 -5.0891655324 -0.5743057219 0.2890649978 0 0.0366477063 0.3616520461 2.3274661117 0 -0.7424918412 0.0166054897 1.8280838178 0 -0.2176798996 0.4616749584 3.2519563474 0 1.0529604915 0.0807795911 -2.5054369821 0 1.2652411101 0.1240760645 -3.4452225194 0 1.8601418278 0.3399337837 -2.0129653075 0 -0.7614244603 1.6202891995 -1.0234097055 0 -0.3001494561 1.1804610361 -1.7642596797 0 -1.308817638 0.9253443146 -0.5894429277 0 2.6914540198 -0.074044383 0.0601951268