Gaussian 16 GINC-CIBELES01 LAMSABHI Optimization basicity/ CONF14 water 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 scrf=(smd,Solvent=Water) 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:.8059,.2306,-3.5787;.9711,.989,-4.1482;-.0651,.4003,-3.2047;1.5069,1.1898,-.4056;3.2148,.7815,-1.6405;-1.2992,-1.3495,1.3207;-3.0654,1.155,1.3598;-3.9072,.795,1.0648;.8388,1.6251,.224;.8923,1.132,1.1269;-2.6163,.4028,1.7908;-.1108,1.4117,-.1821;2.366,.3816,-1.4229;1.8447,.3415,-2.2654;1.8152,-1.998,-.0781;2.1324,-1.213,-.562;-1.4456,-.9489,2.208;-1.6566,-1.6778,2.8004;.9098,.3629,2.4242;.846,.9867,3.1558;.065,-.1457,2.4396;-.8481,-1.6944,-.329;-1.2289,-2.4656,-.7602;.1257,-1.8571,-.2764;-1.3662,.9948,-.7454;-2.0414,1.137,-.0372;-1.2484,.0218,-.7673;1.9366,-1.7692,.8488; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228861/Gau-11678.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228861/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicity/w #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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/ CONF14 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 4 4 5 6 6 7 7 7 9 9 10 11 12 13 13 15 15 15 17 17 19 19 22 22 22 25 25 2 3 14 9 13 13 17 22 8 11 26 10 12 19 17 25 14 16 16 24 28 18 21 20 21 23 24 27 26 27 0.9627 0.9629 1.6781 1.0159 1.5577 0.9632 0.9845 1.7446 0.9619 0.9763 1.7322 1.0302 1.0546 1.5083 1.8362 1.4378 0.9916 1.8271 0.9752 1.707 0.9624 0.9627 1.7265 0.9635 0.9862 0.9622 0.9887 1.816 0.9888 0.9804 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 3 8 8 11 4 4 10 7 4 4 4 5 5 14 16 16 24 6 6 6 11 11 18 10 10 20 6 6 6 23 23 24 12 12 26 22 1 1 1 7 7 7 9 9 9 11 13 13 13 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 27 3 14 14 11 26 26 10 12 12 17 5 14 16 14 16 16 24 28 28 11 18 21 18 21 21 20 21 21 23 24 27 24 27 27 26 27 27 25 104.2527 107.7372 104.1408 104.4572 105.4314 94.3662 107.6918 105.4742 106.7095 163.8849 114.7211 106.6118 94.2756 106.7501 125.5529 107.3266 101.4119 104.2139 102.5368 100.9279 106.2094 100.3716 123.8848 104.2337 117.4762 108.7965 105.4586 105.3837 118.6796 103.7053 89.1062 106.3649 124.1961 112.6773 105.9016 101.0459 103.933 163.5497 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 9 17 9 9 1 13 17 15 7 9 17 9 9 1 13 17 15 7 4 6 10 12 14 16 21 24 26 4 6 10 12 14 16 21 24 26 13 22 19 25 13 15 19 22 25 13 22 19 25 13 15 19 22 25 22 8 7 1 6 7 1 1 6 22 8 7 1 6 7 1 1 6 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 172.1802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.9425 177.7534 177.6101 173.3214 168.2384 171.4138 180.4811 169.6819 177.4808 165.9784 177.8971 175.1852 180.9696 177.3012 176.886 185.9207 182.6116 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 2 2 2 3 3 3 8 8 11 11 10 10 10 12 12 12 4 4 12 12 4 4 10 10 4 4 5 5 14 14 16 16 16 28 28 28 6 6 11 11 18 18 11 11 11 18 18 18 21 21 21 8 26 7 7 7 6 23 24 12 26 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 7 7 11 11 11 22 22 22 25 25 13 13 13 13 13 13 25 25 25 25 13 13 13 13 13 13 19 19 19 19 25 25 25 25 15 15 15 15 15 15 22 22 22 22 22 22 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 11 11 17 17 17 27 27 27 27 27 4 5 16 4 5 16 12 27 12 27 5 14 16 5 14 16 20 21 20 21 26 27 26 27 24 28 24 28 24 28 6 23 27 6 23 27 10 20 10 20 10 20 23 24 27 23 24 27 23 24 27 17 17 6 18 21 25 25 25 22 22 89.626 -33.9268 -172.1213 -20.312 -143.8647 77.9407 -174.0092 -70.4471 -68.7345 34.8276 -104.4711 137.1813 28.5421 143.9392 25.5915 -83.0477 140.1828 -107.4482 -107.7297 4.6393 162.361 54.8095 49.3929 -58.1585 58.9666 -44.9683 -177.0884 78.9767 -48.6353 -152.5702 -111.8472 121.9239 -18.7121 -4.9725 -131.2014 88.1626 52.8376 166.527 -50.3061 63.3834 167.1029 -79.2077 -101.4346 139.2093 27.0066 31.2908 -88.0653 159.732 153.7069 34.3509 -77.8518 114.6904 7.5167 -43.3679 -161.5409 60.4088 34.4589 159.1875 -70.0358 44.918 -64.7183 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 321 A 312 A 476 321 625.1635476151 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= 1.58D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 33 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00209 0.00265 0.00324 0.00475 0.00507 0.00635 0.00765 0.00825 0.01100 0.01272 0.01432 0.01514 0.01652 0.01976 0.02196 0.02635 0.02881 0.03284 0.03389 0.03543 0.03741 0.04200 0.04235 0.04439 0.04763 0.05062 0.05096 0.05314 0.05663 0.05737 0.05917 0.06033 0.06097 0.06294 0.06397 0.06605 0.06971 0.07055 0.07254 0.07275 0.07541 0.07820 0.08054 0.08579 0.08726 0.09061 0.09227 0.09643 0.10114 0.10551 0.11441 0.11804 0.12175 0.13801 0.15728 0.16684 0.19199 0.34920 0.39490 0.41233 0.43240 0.46572 0.47213 0.48600 0.48739 0.49168 0.50422 0.50828 0.54034 0.54800 0.54833 0.54899 0.54965 0.55032 0.55069 0.55778 0.57782 -2.39250108e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 1.82442 1.84200 3.33096 1.91335 3.02799 1.82473 1.85857 3.38658 1.82404 1.85347 3.36603 1.92440 1.96348 2.96678 3.45546 2.84107 1.86744 3.54642 1.84404 3.32169 1.84017 1.82462 3.35282 1.82479 1.86375 1.82331 1.86735 3.33768 1.86361 1.86277 1.83473 1.94143 1.76738 1.83670 1.95038 1.62374 1.87849 1.82258 1.85255 2.87923 2.04328 1.74150 1.45661 1.87089 2.24629 2.00920 1.80341 1.81821 1.67890 1.77738 1.85245 1.68504 2.07926 1.97212 2.02376 2.01510 1.85247 1.86927 2.18964 1.85883 1.49084 1.86711 2.15485 1.85662 1.86177 1.78046 1.82449 2.93971 2.94297 3.10146 3.08796 3.08155 2.87950 2.92009 2.87388 3.12402 2.87763 3.03367 2.83211 3.02616 3.04103 3.23886 3.19012 3.19561 3.34765 3.25354 1.59001 -0.52082 3.04474 -0.31890 -2.42973 1.13584 -3.09432 -1.28197 -1.25160 0.56075 -1.89380 2.38941 0.38972 2.47759 0.47761 -1.52208 1.99874 -2.20941 -2.37527 -0.30024 3.09597 1.19157 1.14035 -0.76406 1.28255 -0.41943 -2.95851 1.62269 -0.39390 -2.09588 -2.08801 1.80048 -0.56210 -0.25383 -2.64852 1.27209 1.23063 -2.88330 -0.57471 1.59455 -3.13538 -0.96612 -1.75167 2.30095 0.47123 0.49420 -1.73636 2.71710 2.55918 0.32862 -1.50111 2.23336 0.25214 -0.89310 -2.92164 0.89485 0.95230 -3.05956 -0.89551 0.41803 -1.51908 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00002 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00003 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00003 -0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00056 0.00022 -0.00099 0.00001 -0.00000 0.00000 0.00000 -0.00004 0.00005 0.00004 0.00004 -0.00017 0.00026 -0.00014 -0.00003 -0.00011 -0.00000 0.00109 0.00003 -0.00000 0.00019 -0.00000 -0.00001 -0.00000 -0.00009 0.00139 0.00000 -0.00014 -0.00000 0.00008 0.00032 0.00000 0.00011 0.00005 -0.00001 -0.00005 -0.00001 0.00038 0.00012 -0.00035 0.00007 -0.00006 -0.00018 0.00034 -0.00022 -0.00009 -0.00023 -0.00023 0.00003 0.00017 0.00048 -0.00047 -0.00002 0.00080 0.00022 0.00003 -0.00020 -0.00003 0.00019 0.00001 0.00048 -0.00054 -0.00009 -0.00005 -0.00002 0.00013 0.00027 0.00016 0.00000 -0.00002 -0.00003 0.00047 0.00013 0.00007 0.00001 0.00029 -0.00008 -0.00004 -0.00010 0.00031 0.00008 0.00013 0.00005 -0.00024 -0.00056 -0.00040 -0.00069 -0.00069 -0.00052 -0.00082 0.00033 0.00026 0.00035 0.00029 0.00027 0.00047 0.00010 0.00023 0.00042 0.00006 -0.00046 0.00024 -0.00053 0.00016 -0.00030 -0.00022 -0.00024 -0.00016 -0.00015 0.00008 0.00010 0.00034 0.00022 0.00045 0.00022 0.00056 0.00031 0.00005 0.00040 0.00014 -0.00009 0.00114 0.00014 0.00136 0.00004 0.00127 -0.00065 -0.00038 0.00013 -0.00016 0.00011 0.00062 -0.00017 0.00010 0.00062 -0.00146 -0.00159 0.00123 0.00112 0.00117 -0.00226 -0.00215 -0.00229 0.00226 0.00239 -0.00000 0.00000 -0.00025 -0.00005 0.00014 -0.00001 -0.00001 -0.00011 0.00000 -0.00000 -0.00022 -0.00006 -0.00007 0.00017 0.00014 0.00023 0.00001 0.00068 -0.00002 -0.00009 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00003 -0.00046 0.00002 0.00007 0.00004 0.00013 -0.00027 -0.00001 0.00007 -0.00020 0.00014 0.00002 0.00002 0.00008 0.00008 0.00007 -0.00008 0.00010 -0.00006 -0.00008 -0.00007 0.00008 -0.00023 0.00019 0.00001 -0.00010 -0.00002 0.00004 -0.00009 0.00028 -0.00008 -0.00010 0.00019 -0.00012 0.00012 -0.00010 0.00008 -0.00020 0.00006 -0.00007 0.00001 0.00004 -0.00022 -0.00027 -0.00001 0.00011 0.00025 -0.00021 0.00013 0.00041 0.00020 -0.00003 -0.00020 -0.00010 0.00001 0.00002 -0.00033 -0.00008 -0.00035 -0.00005 0.00034 0.00016 0.00030 0.00036 0.00019 0.00033 0.00006 0.00004 -0.00001 -0.00003 -0.00011 -0.00031 -0.00022 -0.00013 -0.00033 -0.00024 -0.00003 -0.00004 0.00003 0.00002 0.00010 0.00012 -0.00008 -0.00007 0.00005 0.00031 0.00011 0.00037 -0.00003 0.00023 -0.00016 -0.00010 -0.00003 -0.00011 -0.00005 0.00002 0.00026 0.00050 0.00006 0.00030 0.00022 0.00046 -0.00030 -0.00026 -0.00006 -0.00022 -0.00018 0.00001 -0.00033 -0.00029 -0.00009 -0.00012 -0.00012 0.00008 -0.00006 0.00007 -0.00004 0.00034 0.00006 0.00017 0.00012 0.00000 -0.00000 0.00031 0.00017 -0.00085 -0.00000 -0.00001 -0.00010 0.00000 -0.00004 -0.00017 -0.00002 -0.00003 0.00000 0.00041 0.00009 -0.00002 0.00057 -0.00002 0.00100 0.00001 -0.00000 0.00019 0.00000 -0.00001 0.00001 -0.00006 0.00094 0.00003 -0.00007 0.00004 0.00021 0.00005 -0.00000 0.00018 -0.00015 0.00014 -0.00003 0.00001 0.00046 0.00021 -0.00028 -0.00002 0.00004 -0.00024 0.00026 -0.00029 -0.00001 -0.00046 -0.00004 0.00004 0.00007 0.00046 -0.00043 -0.00011 0.00108 0.00014 -0.00007 -0.00001 -0.00015 0.00031 -0.00008 0.00055 -0.00074 -0.00003 -0.00012 -0.00001 0.00018 0.00005 -0.00012 -0.00001 0.00009 0.00022 0.00025 0.00026 0.00048 0.00021 0.00026 -0.00028 -0.00014 -0.00009 0.00033 -0.00025 0.00005 -0.00031 -0.00029 -0.00023 -0.00024 -0.00038 -0.00032 -0.00034 -0.00048 0.00039 0.00030 0.00035 0.00026 0.00016 0.00016 -0.00012 0.00009 0.00010 -0.00018 -0.00048 0.00020 -0.00050 0.00018 -0.00020 -0.00010 -0.00033 -0.00023 -0.00010 0.00039 0.00021 0.00071 0.00019 0.00068 0.00006 0.00047 0.00027 -0.00006 0.00035 0.00016 0.00017 0.00163 0.00020 0.00166 0.00026 0.00172 -0.00095 -0.00064 0.00007 -0.00039 -0.00007 0.00064 -0.00050 -0.00018 0.00052 -0.00158 -0.00172 0.00131 0.00106 0.00124 -0.00230 -0.00181 -0.00223 0.00243 0.00251 1.82442 1.84200 3.33127 1.91352 3.02714 1.82473 1.85856 3.38648 1.82405 1.85343 3.36586 1.92438 1.96345 2.96678 3.45587 2.84116 1.86742 3.54699 1.84402 3.32269 1.84018 1.82462 3.35301 1.82479 1.86374 1.82332 1.86728 3.33862 1.86364 1.86270 1.83476 1.94164 1.76743 1.83669 1.95056 1.62359 1.87863 1.82255 1.85256 2.87969 2.04349 1.74122 1.45659 1.87093 2.24605 2.00946 1.80312 1.81820 1.67844 1.77734 1.85249 1.68511 2.07972 1.97168 2.02365 2.01618 1.85262 1.86920 2.18963 1.85868 1.49114 1.86704 2.15540 1.85588 1.86174 1.78033 1.82448 2.93989 2.94303 3.10134 3.08796 3.08163 2.87972 2.92034 2.87414 3.12450 2.87783 3.03393 2.83182 3.02603 3.04094 3.23919 3.18988 3.19567 3.34734 3.25325 1.58978 -0.52106 3.04436 -0.31922 -2.43007 1.13536 -3.09393 -1.28167 -1.25125 0.56101 -1.89364 2.38957 0.38960 2.47768 0.47771 -1.52226 1.99826 -2.20921 -2.37578 -0.30006 3.09578 1.19147 1.14002 -0.76429 1.28245 -0.41904 -2.95830 1.62340 -0.39371 -2.09519 -2.08796 1.80094 -0.56183 -0.25389 -2.64817 1.27225 1.23080 -2.88167 -0.57451 1.59621 -3.13512 -0.96440 -1.75263 2.30032 0.47130 0.49381 -1.73643 2.71773 2.55868 0.32844 -1.50058 2.23179 0.25042 -0.89179 -2.92058 0.89609 0.95000 -3.06138 -0.89774 0.42046 -1.51657 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000009 0.001793 0.000448 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.172869e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 4 4 5 6 6 7 7 7 9 9 10 11 12 13 13 15 15 15 17 17 19 19 22 22 22 25 25 2 3 14 9 13 13 17 22 8 11 26 10 12 19 17 25 14 16 16 24 28 18 21 20 21 23 24 27 26 27 0.9654 0.9747 1.7627 1.0125 1.6023 0.9656 0.9835 1.7921 0.9652 0.9808 1.7812 1.0183 1.039 1.57 1.8286 1.5034 0.9882 1.8767 0.9758 1.7578 0.9738 0.9655 1.7742 0.9656 0.9863 0.9649 0.9882 1.7662 0.9862 0.9857 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 3 8 8 11 4 4 10 7 4 4 4 5 5 14 16 16 24 6 6 6 11 11 18 10 10 20 6 6 6 23 23 24 12 12 26 22 1 1 1 7 7 7 9 9 9 11 13 13 13 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 27 3 14 14 11 26 26 10 12 12 17 5 14 16 14 16 16 24 28 28 11 18 21 18 21 21 20 21 21 23 24 27 24 27 27 26 27 27 25 105.122 111.2355 101.2634 105.2351 111.7486 93.0335 107.6296 104.4261 106.143 164.9677 117.0713 99.7807 83.4574 107.1942 128.7027 115.1187 103.328 104.1756 96.1939 101.8364 106.1378 96.5455 119.1331 112.9939 115.953 115.4568 106.139 107.101 125.457 106.5032 85.4188 106.9777 123.4635 106.3767 106.6718 102.0126 104.5356 168.4329 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 9 17 9 9 1 13 17 15 7 9 17 9 9 1 13 17 15 4 6 10 12 14 16 21 24 26 4 6 10 12 14 16 21 24 13 22 19 25 13 15 19 22 25 13 22 19 25 13 15 19 22 22 8 7 1 6 7 1 1 6 22 8 7 1 6 7 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 168.6199 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.7006 176.9273 176.5597 164.983 167.3087 164.6612 178.9934 164.876 173.8166 162.2677 173.3864 174.2383 185.573 182.7806 183.0952 191.8063 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2 2 2 3 3 3 8 8 11 11 10 10 10 12 12 12 4 4 12 12 4 4 10 10 4 4 5 5 14 14 16 16 16 28 28 28 6 6 11 11 18 18 11 11 11 18 18 18 21 21 21 8 26 7 7 7 6 23 24 12 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 7 7 11 11 11 22 22 22 25 13 13 13 13 13 13 25 25 25 25 13 13 13 13 13 13 19 19 19 19 25 25 25 25 15 15 15 15 15 15 22 22 22 22 22 22 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 11 11 17 17 17 27 27 27 27 4 5 16 4 5 16 12 27 12 27 5 14 16 5 14 16 20 21 20 21 26 27 26 27 24 28 24 28 24 28 6 23 27 6 23 27 10 20 10 20 10 20 23 24 27 23 24 27 23 24 27 17 17 6 18 21 25 25 25 22 91.101 -29.8408 174.451 -18.2715 -139.2133 65.0786 -177.2915 -73.4512 -71.7116 32.1287 -108.5067 136.9031 22.3294 141.9552 27.365 -87.2088 114.5193 -126.59 -136.0932 -17.2025 177.3862 68.2719 65.337 -43.7773 73.4847 -24.0315 -169.5104 92.9733 -22.5687 -120.0849 -119.6343 103.1596 -32.2059 -14.5432 -151.7492 72.8853 70.5098 -165.201 -32.9284 91.3608 -179.6439 -55.3546 -100.3635 131.8349 26.9993 28.3154 -99.4862 155.6782 146.6302 18.8286 -86.0071 127.9623 14.4464 -51.1709 -167.3975 51.2713 54.5626 -175.3001 -51.309 23.9516 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0272642141 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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:.8059,.2306,-3.5787;.9711,.989,-4.1482;-.0651,.4003,-3.2047;1.5069,1.1898,-.4056;3.2148,.7815,-1.6405;-1.2992,-1.3495,1.3207;-3.0654,1.155,1.3598;-3.9072,.795,1.0648;.8388,1.6251,.224;.8923,1.132,1.1269;-2.6163,.4028,1.7908;-.1108,1.4117,-.1821;2.366,.3816,-1.4229;1.8447,.3415,-2.2654;1.8152,-1.998,-.0781;2.1324,-1.213,-.562;-1.4456,-.9489,2.208;-1.6566,-1.6778,2.8004;.9098,.3629,2.4242;.846,.9867,3.1558;.065,-.1457,2.4396;-.8481,-1.6944,-.3289;-1.229,-2.4656,-.7602;.1257,-1.8571,-.2764;-1.3662,.9948,-.7454;-2.0414,1.137,-.0372;-1.2484,.0218,-.7673;1.9366,-1.7692,.8488; 0.000000 0.962669 0.000000 0.962937 1.520009 0.000000 3.388208 3.786056 3.305952 0.000000 3.140527 3.371285 3.653724 2.146832 0.000000 5.561651 6.366393 5.006366 4.159492 5.803933 0.000000 6.342709 6.830704 5.514169 4.901335 6.970094 3.064822 0.000000 6.640277 7.142130 5.757245 5.623991 7.618480 3.386096 0.961876 0.000000 4.050405 4.420131 3.751377 1.015928 3.135819 3.823798 4.093129 4.890813 0.000000 4.791939 5.277588 4.496100 1.652100 3.629776 3.316345 3.964648 4.811729 1.030158 0.000000 6.369645 6.963062 5.609245 4.737449 6.776337 2.241923 0.976312 1.532087 3.985756 3.644571 0.000000 3.711060 4.132627 3.187644 1.647995 3.685593 3.360780 3.342633 4.043230 1.054559 1.672729 3.344820 0.000000 2.665362 3.121160 3.014191 1.557672 0.963167 4.894654 6.151581 6.761100 2.567283 3.039168 5.928893 2.955556 0.000000 1.678095 2.174173 2.129035 2.071889 1.568894 5.059967 6.157320 6.661787 2.975972 3.611063 6.029650 3.051109 0.991585 0.000000 4.270795 5.118604 4.366110 3.219350 3.482158 3.475177 5.985762 6.469376 3.764482 3.478649 5.375417 3.917474 2.788252 3.202889 0.000000 3.597780 4.365528 3.796760 2.487807 2.512509 3.916518 6.026441 6.569254 3.216517 3.144775 5.540473 3.473545 1.827148 2.323977 0.975187 0.000000 6.320334 7.070857 5.746618 4.485723 6.286884 0.984513 2.787332 3.226009 3.972420 3.311362 1.836179 3.614831 5.429784 5.701119 4.118291 4.532701 0.000000 7.099234 7.893006 6.550793 5.339335 7.035638 1.557303 3.476314 3.767269 4.875835 4.146417 2.503874 4.564013 6.185387 6.480669 4.521279 5.087099 0.962695 0.000000 6.005268 6.602409 5.712833 3.007957 4.691500 3.004939 4.190755 5.023728 2.537532 1.508256 3.582734 2.989066 4.113565 4.781963 3.557462 3.591120 2.704744 3.300351 0.000000 6.776942 7.305048 6.452137 3.627880 5.353340 3.664290 4.307281 5.196285 3.000544 2.034640 3.767127 3.498260 4.862268 5.550099 4.506260 4.507355 3.145825 3.672668 0.963543 0.000000 6.075424 6.745931 5.672172 3.457966 5.237200 2.135906 3.557726 4.307379 2.939987 2.010068 2.812704 3.054529 4.526802 5.053912 3.582345 3.797787 1.726502 2.332660 0.986205 1.550865 0.000000 4.123378 5.009646 3.642897 3.724231 4.935309 1.744632 3.985856 4.182978 3.764305 3.624540 3.466709 3.195793 3.979573 3.891748 2.692290 3.028114 2.710905 3.232172 3.860396 4.711866 3.301087 0.000000 4.399343 5.315353 3.942521 4.579509 5.573638 2.362352 4.579872 4.597239 4.688017 4.583004 4.081664 4.076519 4.633518 4.426351 3.154509 3.592628 3.340297 3.671717 4.766048 5.617715 4.158725 0.962172 0.000000 3.965702 4.879144 3.702347 3.347821 4.285551 2.199663 4.683224 5.009595 3.589504 3.390005 4.110817 3.278747 3.368331 3.427135 1.706991 2.126862 3.076701 3.560233 3.582844 4.515112 3.210807 0.988659 1.561815 0.000000 3.651001 4.128209 2.845122 2.899683 4.672566 3.125527 2.710085 3.126167 2.489791 2.936937 2.888830 1.437809 3.842529 3.612106 4.418629 4.141129 3.536518 4.449741 3.952994 4.484801 3.673404 2.770171 3.463182 3.252617 0.000000 4.633681 5.098758 3.805496 3.567747 5.506829 2.928721 1.732172 2.193693 2.932938 3.156310 2.052096 1.955490 4.681525 4.549684 4.970319 4.818635 3.122016 4.015416 3.920160 4.307565 3.495347 3.086432 3.763196 3.703849 0.988752 0.000000 3.488241 4.158381 2.735780 3.014399 4.610880 2.498519 3.018270 3.320115 2.812405 3.066536 2.925758 1.889082 3.691024 3.451646 3.733724 3.605147 3.135858 3.972901 3.867840 4.550659 3.469544 1.815956 2.487466 2.378973 0.980399 1.551011 0.000000 4.988043 5.788742 5.014406 3.242475 3.786347 3.296847 5.816518 6.385244 3.621693 3.095975 5.131647 3.920827 3.157693 3.763234 0.962417 1.529098 3.736303 4.090000 2.842942 3.755922 2.944354 3.024440 3.618637 2.133840 4.592418 5.005604 3.995498 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 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3.87124 3.87980 3.89738 3.90530 3.91352 3.92902 3.93540 3.94591 3.94951 3.96886 4.96917 4.97948 4.98598 5.00888 5.01391 5.02671 5.04628 5.04939 5.20190 5.37779 5.38533 5.39602 5.40285 5.42815 5.46855 5.47741 5.49065 5.60012 5.64228 5.65644 5.66717 5.66785 5.68059 5.68617 5.70300 5.76297 5.80413 49.86135 49.87272 49.88306 49.89655 49.90901 49.92683 49.93354 49.94818 49.98746 1-A. 0.0870 -0.3029 0.8293 0.8872 -25.8112 -49.7934 -48.5742 -12.5829 20.8109 9.1994 15.5817 -8.4005 -7.1812 -12.5829 20.8109 9.1994 -31.2637 18.4044 21.1955 2.4689 9.5593 -18.9150 18.8606 -10.1969 -2.8076 10.1720 -1136.9177 -732.6089 -425.1941 -122.7301 282.7777 -63.4273 38.7860 30.2016 55.0271 -233.0794 -299.7506 -216.6448 38.5712 65.8119 -37.5715 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 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7.023090 3.090304 0.000000 5.979976 6.392383 5.017065 5.762526 7.750962 3.473402 0.965241 0.000000 3.663691 4.091353 3.163364 1.012503 3.213506 3.882927 4.130289 4.998825 0.000000 4.424801 4.969599 3.906167 1.639130 3.722408 3.370326 4.105895 4.995709 1.018349 0.000000 5.712209 6.259469 4.787553 4.804214 6.888099 2.246924 0.980815 1.546366 4.005818 3.758752 0.000000 3.151204 3.633645 2.448332 1.621396 3.674981 3.376478 3.371642 4.163337 1.039029 1.644687 3.339341 0.000000 2.726203 3.243867 2.983867 1.602345 0.965607 5.152093 6.192499 6.892897 2.599051 3.075013 6.020727 2.911061 0.000000 1.762669 2.296047 2.174467 2.020409 1.572613 5.215597 5.999370 6.613085 2.877807 3.526659 5.939864 2.868191 0.988209 0.000000 4.488412 5.348450 4.384278 2.988167 3.556408 3.531988 5.876698 6.496938 3.410253 3.005777 5.284887 3.576227 2.836036 3.361187 0.000000 3.787874 4.586351 3.806691 2.324690 2.592399 4.050165 5.974918 6.634056 2.981753 2.845764 5.521215 3.218349 1.876685 2.464346 0.975826 0.000000 5.965885 6.699628 5.193980 4.596229 6.532558 0.983513 2.787435 3.261643 3.973240 3.351856 1.828551 3.571850 5.645892 5.783796 4.112358 4.620846 0.000000 6.834624 7.597995 6.081598 5.489212 7.361931 1.558036 3.424977 3.727766 4.893859 4.200988 2.448462 4.531917 6.476931 6.644804 4.648781 5.285263 0.965548 0.000000 5.660002 6.328988 5.136914 3.029921 4.810647 2.935886 4.463484 5.290342 2.583323 1.569952 3.808418 2.986770 4.153478 4.715071 2.879463 3.201451 2.736908 3.329777 0.000000 6.498517 7.109817 5.973006 3.664019 5.394832 3.688111 4.940182 5.795589 3.157591 2.168052 4.298550 3.696897 4.849771 5.483089 3.684064 3.993972 3.287837 3.743560 0.965636 0.000000 5.788656 6.492899 5.153000 3.559265 5.464271 2.124393 3.774323 4.530669 2.985782 2.073220 3.004358 3.069586 4.702528 5.111527 3.230296 3.673780 1.774238 2.362125 0.986253 1.570109 0.000000 4.081370 4.990157 3.580090 3.882856 5.128517 1.792102 4.068994 4.377913 3.834067 3.618835 3.521487 3.242025 4.171659 4.068267 2.732467 3.097662 2.748125 3.293110 3.641498 4.577388 3.227285 0.000000 4.376378 5.301588 3.985386 4.686636 5.673021 2.479652 4.715655 4.862723 4.730336 4.561584 4.202034 4.103592 4.739015 4.541570 3.253640 3.642558 3.462393 3.837408 4.544211 5.470708 4.114620 0.964856 0.000000 4.033036 4.967640 3.692008 3.422814 4.462143 2.279076 4.714759 5.156341 3.554654 3.268348 4.134683 3.205841 3.540360 3.617317 1.757765 2.198363 3.131023 3.683568 3.238470 4.184333 3.068828 0.988157 1.569779 0.000000 2.859483 3.399469 1.923955 2.913642 4.600862 3.085878 2.741435 3.265421 2.538734 2.973596 2.869110 1.503429 3.749463 3.359607 4.148189 3.911442 3.473658 4.384576 3.966880 4.767151 3.712871 2.739080 3.414317 3.125225 0.000000 3.784755 4.234851 2.820799 3.611776 5.482370 2.959757 1.781229 2.319181 3.003608 3.289679 2.078385 2.020784 4.644621 4.317158 4.796251 4.685359 3.134740 4.008521 4.104538 4.808394 3.672922 3.128050 3.803962 3.670637 0.986182 0.000000 3.040325 3.782902 2.246517 3.109505 4.664867 2.413616 3.029399 3.455185 2.875942 3.062719 2.874002 1.961850 3.731041 3.405794 3.537561 3.465263 3.030283 3.872097 3.747671 4.638931 3.412154 1.766223 2.435128 2.253925 0.985736 1.559549 0.000000 4.894447 5.700289 4.643245 2.796194 3.827000 3.216145 5.461161 6.160926 2.988541 2.346803 4.822699 3.292883 3.128513 3.745279 0.973778 1.538147 3.587197 4.134087 1.943781 2.713919 2.407778 2.937302 3.644653 2.099366 4.073150 4.582578 3.565410 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 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Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.57D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 3.42256011e-02 -1.19189692e-01 3.26267894e-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 0.001450734 -0.002619739 -0.000131628 0.000987407 0.002676374 -0.002933238 -0.004328996 0.000055674 0.002040790 -0.000991510 0.000538129 0.000876936 0.002588316 0.000721042 -0.000374215 -0.000109230 -0.000458446 -0.001729032 0.000722799 0.002956996 0.000536427 -0.004036683 -0.000484336 -0.000928878 0.000946803 0.000333858 0.000055389 -0.000445173 0.001231792 -0.002132671 0.002246676 -0.002702897 0.001767348 0.002316449 0.000416056 0.000961695 0.000453955 -0.001632076 0.000515012 0.000226311 -0.000207807 -0.000263043 -0.000518627 -0.002520666 -0.001239689 0.001224582 0.003218738 -0.002036766 -0.000274362 0.002082713 -0.000085585 -0.000680745 -0.001694392 0.001918892 0.001971730 -0.001244469 0.000266996 0.000421689 0.001515191 0.002392217 -0.001682757 -0.000973845 0.000227638 -0.000883720 0.002030794 0.000368365 -0.001431951 -0.002167596 -0.001409894 0.000791536 -0.000406124 -0.000414730 -0.001996167 0.000591634 -0.002070287 0.000033580 0.000173569 -0.000413360 0.000251146 -0.001750062 0.000128656 0.000746207 0.000319895 0.004106655 0.004328996 0.001611264 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.771505037943 -688.771510077850 -0.000005039907 -688.771510042125 0.000000035724 -688.771510156701 -0.000000114575 -688.771510157870 -0.000000001169 -688.771510158041 -0.000000000171 -688.771510158052 -0.000000000011 -688.771510158 7 6.863513016357e+02 -2.881809233321e+03 8.722455927223e+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) PT18661.900S Tue Aug 1 12:33:42 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 -0.636178 0.323742 0.337548 0.480056 0.354200 0.409068 -0.716840 0.321675 -0.653232 0.483138 0.387665 0.486093 -0.783839 0.453139 -0.645153 0.376292 -0.726566 0.352225 -0.737610 0.339924 0.430921 -0.753448 0.346223 0.408784 -0.744059 0.442456 0.362247 0.301529 1.00000 -19.18071 -19.14411 -19.14278 -19.13756 -19.13488 -19.13429 -19.13389 -19.12841 -19.12357 -1.08638 -1.03706 -1.03354 -1.03073 -1.02225 -1.02045 -1.01561 -1.00849 -1.00413 -0.58272 -0.57051 -0.55989 -0.55322 -0.54876 -0.54481 -0.54026 -0.53419 -0.53052 -0.52775 -0.45963 -0.44293 -0.42271 -0.41802 -0.41110 -0.40296 -0.39933 -0.39560 -0.37863 -0.35004 -0.34210 -0.33846 -0.33771 -0.33266 -0.33026 -0.32626 -0.32497 0.00137 0.03134 0.04287 0.05167 0.06777 0.07188 0.08839 0.09905 0.10339 0.11472 0.11604 0.13561 0.13759 0.14004 0.14377 0.15613 0.15994 0.16260 0.17000 0.17264 0.18121 0.18673 0.19552 0.20128 0.20596 0.21002 0.21798 0.22358 0.22670 0.23874 0.24697 0.24929 0.25272 0.25806 0.26246 0.26664 0.26983 0.27416 0.27956 0.28098 0.28221 0.29047 0.29747 0.31300 0.32049 0.33559 0.34434 0.37857 0.40094 0.42384 0.43860 0.44966 0.46242 0.48650 0.50062 0.50344 0.51054 0.51993 0.52563 0.53685 0.54337 0.55350 0.56550 0.56990 0.57784 0.58734 0.60431 0.60847 0.61038 0.63684 0.65536 0.66223 0.67016 0.69715 0.88262 0.91943 0.93523 0.94613 0.95351 0.96358 0.98075 0.99094 0.99584 1.00975 1.01427 1.02222 1.04496 1.04844 1.05512 1.06034 1.06434 1.07093 1.07558 1.08962 1.10197 1.10835 1.11546 1.11891 1.13565 1.15116 1.17419 1.19869 1.23871 1.24083 1.26201 1.26566 1.27201 1.28532 1.29982 1.30718 1.31978 1.33370 1.33917 1.36180 1.38088 1.39241 1.39907 1.41945 1.43752 1.44081 1.46302 1.46671 1.49224 1.50667 1.53384 1.55832 1.56507 1.57925 1.58365 1.58934 1.60390 1.61392 1.62412 1.63619 1.65563 1.67950 1.69399 1.70431 1.72679 1.74405 1.76661 1.79550 1.80388 1.82145 1.83603 1.84725 1.88756 2.01509 2.02054 2.02544 2.02900 2.03715 2.06461 2.13849 2.16624 2.17704 2.24158 2.27268 2.30934 2.33566 2.34734 2.35842 2.36835 2.38497 2.40963 2.44092 2.46260 2.54888 2.56457 2.57232 2.59429 2.60089 2.63506 2.67060 2.68420 2.69362 2.70252 2.72412 2.74133 2.75642 2.78002 2.78446 2.85407 2.85808 2.87990 2.92322 3.07345 3.07657 3.08037 3.08568 3.10725 3.11366 3.12656 3.13592 3.14222 3.14480 3.15390 3.16475 3.17497 3.18012 3.18754 3.21380 3.27320 3.28150 3.28936 3.30678 3.31636 3.32078 3.32550 3.35065 3.35256 3.37764 3.47584 3.67745 3.69628 3.70480 3.70986 3.71876 3.72657 3.74919 3.75738 3.86198 3.87770 3.89558 3.90402 3.91601 3.92438 3.92575 3.93579 3.95571 4.00480 4.98073 4.98751 4.99492 5.00579 5.01613 5.03369 5.03787 5.06399 5.18485 5.37050 5.38485 5.38909 5.41248 5.44513 5.46999 5.49079 5.50190 5.62948 5.63840 5.64673 5.66291 5.66597 5.68398 5.68553 5.69858 5.73057 5.73589 49.85547 49.86960 49.87586 49.89884 49.91077 49.91844 49.93929 49.94438 49.99103 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 -0.693089 0.323369 0.377387 0.450613 0.363174 0.389145 -0.716895 0.321112 -0.572338 0.468903 0.391280 0.484952 -0.763945 0.423178 -0.671476 0.372264 -0.703126 0.346608 -0.749137 0.374009 0.405137 -0.737865 0.362408 0.375696 -0.789158 0.435190 0.396384 0.336221 1.00000 5.73534607e-01 -3.08927182e-01 -3.25050791e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4578 -0.7852 -0.8262 1.8505 -23.2033 -49.8350 -51.2121 -10.0189 19.1219 10.3476 18.2135 -8.4182 -9.7953 -10.0189 19.1219 10.3476 -10.6859 24.4600 26.4967 19.7273 3.0122 -8.5952 10.1781 -17.9199 -29.3225 16.3351 -858.3701 -798.1290 -359.2781 -45.3506 230.2783 -84.9199 76.4606 30.9230 47.7176 -234.8959 -304.9146 -220.9015 23.5559 53.4140 -29.9888 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.7715102 1.517E-9 2.337E-5 4.4199807,-11.0642629,6.6442822,15.5856241,-6.1792163,-8.9680548 C01 [X(H19O9)] -0.1200027 0.1363711 0.7050094 0.000004246 0.000037257 0.000003497 -0.000008260 0.000029536 0.000000063 0.000009994 0.000020751 0.000012723 0.000005474 0.000000495 -0.000018739 0.000002552 -0.000003891 0.000003163 0.000016609 -0.000022456 -0.000008421 -0.000021095 -0.000009809 0.000017730 -0.000003776 -0.000004358 0.000011208 -0.000002758 -0.000034039 0.000033479 -0.000024333 -0.000000450 -0.000018437 0.000028384 0.000025619 -0.000009457 0.000027099 0.000006986 0.000013721 0.000021050 0.000084921 -0.000003489 -0.000034643 -0.000011617 0.000014826 0.000022895 0.000007342 0.000011963 -0.000018520 -0.000022907 -0.000011980 -0.000018157 -0.000034048 -0.000023802 0.000009442 -0.000020541 -0.000001043 0.000043815 0.000003060 -0.000000886 -0.000011071 -0.000055208 0.000030086 0.000007199 -0.000009333 -0.000004017 -0.000060318 0.000002375 0.000013378 0.000008518 -0.000000490 -0.000027451 -0.000008489 0.000027174 -0.000028511 -0.000041672 0.000023217 -0.000010979 -0.000006494 0.000003197 0.000034347 0.000058265 -0.000013939 -0.000006380 -0.000005955 -0.000028845 -0.000026592 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:.3777,.5276,-3.2979;.3964,1.3086,-3.8652;-.2925,.7235,-2.6177;1.6435,1.1423,-.4442;3.3041,.7531,-1.8581;-1.4106,-1.3358,1.366;-3.0963,1.2274,.9938;-3.9845,.9201,.7737;.9434,1.517,.184;1.0026,.9967,1.0574;-2.6949,.5017,1.5175;.0375,1.2513,-.2498;2.4749,.3546,-1.5647;1.8391,.4146,-2.3188;1.9147,-1.7513,.2504;2.2174,-1.1103,-.4202;-1.5952,-.8041,2.1726;-1.9394,-1.4229,2.829;1.0028,.0461,2.3069;1.2869,.4509,3.1363;.0684,-.244,2.4308;-.7743,-1.8873,-.2159;-1.0593,-2.6786,-.6887;.2072,-1.9474,-.1182;-1.2003,.7248,-.9214;-1.9646,1.0017,-.363;-1.1202,-.2455,-.7676;1.788,-1.2148,1.0531; Gaussian 16 GINC-CIBELES01 LAMSABHI Optimization basicity/ CONF14 water 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:.3777,.5276,-3.2979;.3964,1.3086,-3.8652;-.2925,.7235,-2.6177;1.6435,1.1423,-.4442;3.3041,.7531,-1.8581;-1.4106,-1.3358,1.366;-3.0963,1.2274,.9938;-3.9845,.9201,.7737;.9434,1.517,.184;1.0026,.9967,1.0574;-2.6949,.5017,1.5175;.0375,1.2513,-.2498;2.4749,.3546,-1.5647;1.8391,.4146,-2.3188;1.9147,-1.7513,.2504;2.2174,-1.1103,-.4202;-1.5952,-.8041,2.1726;-1.9394,-1.4229,2.829;1.0028,.0461,2.3069;1.2869,.4509,3.1363;.0684,-.244,2.4308;-.7743,-1.8873,-.2159;-1.0593,-2.6786,-.6887;.2072,-1.9474,-.1182;-1.2003,.7248,-.9214;-1.9646,1.0017,-.363;-1.1202,-.2455,-.7676;1.788,-1.2148,1.0531; Optimization basicity/ CONF14 water 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/water/CONF14/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 4 4 5 6 6 7 7 7 9 9 10 11 12 13 13 15 15 15 17 17 19 19 22 22 22 25 25 2 3 14 9 13 13 17 22 8 11 26 10 12 19 17 25 14 16 16 24 28 18 21 20 21 23 24 27 26 27 0.9654 0.9747 1.7627 1.0125 1.6023 0.9656 0.9835 1.7921 0.9652 0.9808 1.7812 1.0183 1.039 1.57 1.8286 1.5034 0.9882 1.8767 0.9758 1.7578 0.9738 0.9655 1.7742 0.9656 0.9863 0.9649 0.9882 1.7662 0.9862 0.9857 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 3 8 8 11 4 4 10 7 4 4 4 5 5 14 16 16 24 6 6 6 11 11 18 10 10 20 6 6 6 23 23 24 12 12 26 22 1 1 1 7 7 7 9 9 9 11 13 13 13 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 27 3 14 14 11 26 26 10 12 12 17 5 14 16 14 16 16 24 28 28 11 18 21 18 21 21 20 21 21 23 24 27 24 27 27 26 27 27 25 105.122 111.2355 101.2634 105.2351 111.7486 93.0335 107.6296 104.4261 106.143 164.9677 117.0713 99.7807 83.4574 107.1942 128.7027 115.1187 103.328 104.1756 96.1939 101.8364 106.1378 96.5455 119.1331 112.9939 115.953 115.4568 106.139 107.101 125.457 106.5032 85.4188 106.9777 123.4635 106.3767 106.6718 102.0126 104.5356 168.4329 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 9 17 9 9 1 13 17 15 7 9 17 9 9 1 13 17 15 7 4 6 10 12 14 16 21 24 26 4 6 10 12 14 16 21 24 26 13 22 19 25 13 15 19 22 25 13 22 19 25 13 15 19 22 25 22 8 7 1 6 7 1 1 6 22 8 7 1 6 7 1 1 6 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 168.6199 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.7006 176.9273 176.5597 164.983 167.3087 164.6612 178.9934 164.876 173.8166 162.2677 173.3864 174.2383 185.573 182.7806 183.0952 191.8063 186.4142 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 2 2 2 3 3 3 8 8 11 11 10 10 10 12 12 12 4 4 12 12 4 4 10 10 4 4 5 5 14 14 16 16 16 28 28 28 6 6 11 11 18 18 11 11 11 18 18 18 21 21 21 8 26 7 7 7 6 23 24 12 26 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 7 7 11 11 11 22 22 22 25 25 13 13 13 13 13 13 25 25 25 25 13 13 13 13 13 13 19 19 19 19 25 25 25 25 15 15 15 15 15 15 22 22 22 22 22 22 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 11 11 17 17 17 27 27 27 27 27 4 5 16 4 5 16 12 27 12 27 5 14 16 5 14 16 20 21 20 21 26 27 26 27 24 28 24 28 24 28 6 23 27 6 23 27 10 20 10 20 10 20 23 24 27 23 24 27 23 24 27 17 17 6 18 21 25 25 25 22 22 91.101 -29.8408 174.451 -18.2715 -139.2133 65.0786 -177.2915 -73.4512 -71.7116 32.1287 -108.5067 136.9031 22.3294 141.9552 27.365 -87.2088 114.5193 -126.59 -136.0932 -17.2025 177.3862 68.2719 65.337 -43.7773 73.4847 -24.0315 -169.5104 92.9733 -22.5687 -120.0849 -119.6343 103.1596 -32.2059 -14.5432 -151.7492 72.8853 70.5098 -165.201 -32.9284 91.3608 -179.6439 -55.3546 -100.3635 131.8349 26.9993 28.3154 -99.4862 155.6782 146.6302 18.8286 -86.0071 127.9623 14.4464 -51.1709 -167.3975 51.2713 54.5626 -175.3001 -51.309 23.9516 -87.037 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00023 0.00025 0.00076 0.00112 0.00140 0.00189 0.00213 0.00218 0.00295 0.00355 0.00427 0.00508 0.00558 0.00599 0.00660 0.00705 0.00753 0.00831 0.00899 0.00922 0.00957 0.01006 0.01084 0.01115 0.01155 0.01184 0.01265 0.01280 0.01358 0.01455 0.01526 0.01539 0.01736 0.01810 0.01832 0.01949 0.01984 0.02105 0.02243 0.02314 0.02550 0.02745 0.02937 0.03065 0.03498 0.03557 0.04370 0.04607 0.04797 0.04941 0.05443 0.05699 0.05985 0.06097 0.06205 0.06897 0.07782 0.10568 0.30483 0.34302 0.34689 0.37741 0.40990 0.42050 0.43326 0.44112 0.44647 0.45624 0.46324 0.47443 0.47836 0.49239 0.52578 0.52598 0.52613 0.52626 0.52684 0.52827 Angle between quadratic step and forces= 69.34 degrees. 1 2 3 0.00173319 0.00000825 0.00000000 0.00000769 0.00000160 0.00000160 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 1.82442 1.84200 3.33096 1.91335 3.02799 1.82473 1.85857 3.38658 1.82404 1.85347 3.36603 1.92440 1.96348 2.96678 3.45546 2.84107 1.86744 3.54642 1.84404 3.32169 1.84017 1.82462 3.35282 1.82479 1.86375 1.82331 1.86735 3.33768 1.86361 1.86277 1.83473 1.94143 1.76738 1.83670 1.95038 1.62374 1.87849 1.82258 1.85255 2.87923 2.04328 1.74150 1.45661 1.87089 2.24629 2.00920 1.80341 1.81821 1.67890 1.77738 1.85245 1.68504 2.07926 1.97212 2.02376 2.01510 1.85247 1.86927 2.18964 1.85883 1.49084 1.86711 2.15485 1.85662 1.86177 1.78046 1.82449 2.93971 2.94297 3.10146 3.08796 3.08155 2.87950 2.92009 2.87388 3.12402 2.87763 3.03367 2.83211 3.02616 3.04103 3.23886 3.19012 3.19561 3.34765 3.25354 1.59001 -0.52082 3.04474 -0.31890 -2.42973 1.13584 -3.09432 -1.28197 -1.25160 0.56075 -1.89380 2.38941 0.38972 2.47759 0.47761 -1.52208 1.99874 -2.20941 -2.37527 -0.30024 3.09597 1.19157 1.14035 -0.76406 1.28255 -0.41943 -2.95851 1.62269 -0.39390 -2.09588 -2.08801 1.80048 -0.56210 -0.25383 -2.64852 1.27209 1.23063 -2.88330 -0.57471 1.59455 -3.13538 -0.96612 -1.75167 2.30095 0.47123 0.49420 -1.73636 2.71710 2.55918 0.32862 -1.50111 2.23336 0.25214 -0.89310 -2.92164 0.89485 0.95230 -3.05956 -0.89551 0.41803 -1.51908 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00002 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00003 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00003 -0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00119 0.00029 -0.00193 -0.00002 -0.00003 -0.00077 0.00001 -0.00005 -0.00023 -0.00033 -0.00024 0.00121 0.00072 0.00087 0.00007 0.00218 -0.00006 0.00079 -0.00001 -0.00000 0.00056 0.00000 -0.00001 0.00002 -0.00003 -0.00019 0.00003 0.00008 0.00012 0.00234 -0.00045 -0.00005 -0.00026 -0.00112 0.00030 0.00000 0.00021 0.00127 0.00227 0.00104 0.00047 0.00020 0.00045 -0.00328 0.00006 0.00003 -0.00030 0.00089 0.00014 0.00021 0.00094 -0.00037 -0.00147 0.00307 -0.00075 -0.00025 0.00268 -0.00007 0.00095 -0.00024 -0.00127 -0.00247 -0.00018 -0.00039 0.00007 0.00117 -0.00044 -0.00120 -0.00003 -0.00014 0.00069 -0.00001 0.00068 0.00128 0.00106 0.00012 -0.00101 -0.00051 0.00002 -0.00002 0.00111 -0.00045 -0.00058 0.00021 0.00299 -0.00041 0.00403 0.00234 -0.00106 0.00339 0.00160 0.00132 0.00114 0.00086 -0.00021 -0.00208 0.00133 -0.00044 -0.00231 0.00110 -0.00158 -0.00056 -0.00152 -0.00050 0.00047 0.00062 0.00008 0.00023 -0.00049 -0.00015 0.00299 0.00333 -0.00216 -0.00183 0.00016 -0.00277 0.00083 0.00018 -0.00275 0.00085 0.00194 0.00519 0.00080 0.00405 0.00207 0.00531 0.00061 -0.00193 0.00055 0.00230 -0.00024 0.00224 0.00096 -0.00158 0.00090 -0.00750 -0.00685 0.00601 0.00471 0.00656 -0.00884 -0.00522 -0.00904 0.00824 0.00855 -0.00001 -0.00002 -0.00119 0.00029 -0.00193 -0.00002 -0.00003 -0.00077 0.00001 -0.00005 -0.00023 -0.00033 -0.00024 0.00121 0.00072 0.00087 0.00007 0.00218 -0.00007 0.00079 -0.00001 -0.00000 0.00056 0.00000 -0.00001 0.00002 -0.00003 -0.00019 0.00003 0.00008 0.00012 0.00234 -0.00045 -0.00005 -0.00026 -0.00112 0.00030 0.00001 0.00021 0.00127 0.00227 0.00104 0.00048 0.00020 0.00044 -0.00329 0.00006 0.00003 -0.00030 0.00089 0.00014 0.00021 0.00094 -0.00037 -0.00147 0.00307 -0.00075 -0.00025 0.00268 -0.00007 0.00095 -0.00024 -0.00127 -0.00247 -0.00018 -0.00039 0.00006 0.00116 -0.00044 -0.00120 -0.00003 -0.00014 0.00070 -0.00001 0.00068 0.00128 0.00106 0.00012 -0.00101 -0.00051 0.00002 -0.00002 0.00111 -0.00045 -0.00058 0.00021 0.00299 -0.00041 0.00403 0.00234 -0.00106 0.00338 0.00160 0.00132 0.00113 0.00086 -0.00022 -0.00208 0.00133 -0.00044 -0.00231 0.00110 -0.00158 -0.00056 -0.00152 -0.00050 0.00047 0.00062 0.00008 0.00023 -0.00049 -0.00015 0.00299 0.00333 -0.00216 -0.00183 0.00016 -0.00277 0.00082 0.00018 -0.00275 0.00085 0.00194 0.00518 0.00081 0.00405 0.00207 0.00531 0.00061 -0.00193 0.00055 0.00230 -0.00024 0.00224 0.00096 -0.00158 0.00090 -0.00750 -0.00685 0.00601 0.00471 0.00656 -0.00884 -0.00523 -0.00904 0.00824 0.00855 1.82441 1.84199 3.32978 1.91364 3.02607 1.82471 1.85854 3.38582 1.82406 1.85342 3.36581 1.92407 1.96324 2.96799 3.45618 2.84194 1.86751 3.54860 1.84398 3.32248 1.84016 1.82462 3.35339 1.82479 1.86374 1.82333 1.86732 3.33749 1.86365 1.86285 1.83484 1.94376 1.76693 1.83665 1.95012 1.62262 1.87879 1.82258 1.85275 2.88050 2.04555 1.74254 1.45708 1.87109 2.24673 2.00591 1.80347 1.81823 1.67860 1.77827 1.85260 1.68525 2.08020 1.97175 2.02229 2.01818 1.85173 1.86901 2.19232 1.85876 1.49179 1.86687 2.15357 1.85415 1.86159 1.78007 1.82455 2.94087 2.94253 3.10026 3.08794 3.08141 2.88019 2.92008 2.87456 3.12531 2.87869 3.03379 2.83110 3.02565 3.04105 3.23884 3.19123 3.19516 3.34707 3.25375 1.59300 -0.52123 3.04878 -0.31656 -2.43079 1.13922 -3.09273 -1.28065 -1.25047 0.56161 -1.89401 2.38733 0.39105 2.47714 0.47530 -1.52098 1.99716 -2.20997 -2.37679 -0.30074 3.09644 1.19219 1.14043 -0.76383 1.28206 -0.41958 -2.95552 1.62602 -0.39606 -2.09770 -2.08785 1.79771 -0.56127 -0.25364 -2.65127 1.27293 1.23257 -2.87812 -0.57390 1.59860 -3.13331 -0.96081 -1.75106 2.29902 0.47178 0.49650 -1.73660 2.71934 2.56014 0.32704 -1.50021 2.22587 0.24528 -0.88709 -2.91693 0.90141 0.94345 -3.06479 -0.90455 0.42627 -1.51053 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000009 0.010178 0.001740 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.668778e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 634.4586415054 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) -0.0286298735 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.965439 0.000000 0.974746 1.540520 0.000000 3.181767 3.645044 2.940679 0.000000 3.269204 3.576567 3.676043 2.215446 0.000000 5.331259 6.133826 4.621780 4.329609 6.081673 0.000000 5.565705 5.984655 4.599837 4.953895 7.023090 3.090304 0.000000 5.979976 6.392383 5.017065 5.762526 7.750962 3.473402 0.965241 0.000000 3.663691 4.091353 3.163364 1.012503 3.213506 3.882927 4.130289 4.998825 0.000000 4.424801 4.969599 3.906167 1.639130 3.722408 3.370326 4.105895 4.995709 1.018349 0.000000 5.712209 6.259469 4.787553 4.804214 6.888099 2.246924 0.980815 1.546366 4.005818 3.758752 0.000000 3.151204 3.633645 2.448332 1.621396 3.674981 3.376478 3.371642 4.163337 1.039029 1.644687 3.339341 0.000000 2.726203 3.243867 2.983867 1.602345 0.965607 5.152093 6.192499 6.892897 2.599051 3.075013 6.020727 2.911061 0.000000 1.762669 2.296047 2.174467 2.020409 1.572613 5.215597 5.999370 6.613085 2.877807 3.526659 5.939864 2.868191 0.988209 0.000000 4.488412 5.348450 4.384278 2.988167 3.556408 3.531988 5.876698 6.496938 3.410253 3.005777 5.284887 3.576227 2.836036 3.361187 0.000000 3.787874 4.586351 3.806691 2.324690 2.592399 4.050165 5.974918 6.634056 2.981753 2.845764 5.521215 3.218349 1.876685 2.464346 0.975826 0.000000 5.965885 6.699628 5.193980 4.596229 6.532558 0.983513 2.787435 3.261643 3.973240 3.351856 1.828551 3.571850 5.645892 5.783796 4.112358 4.620846 0.000000 6.834624 7.597995 6.081598 5.489212 7.361931 1.558036 3.424977 3.727766 4.893859 4.200988 2.448462 4.531917 6.476931 6.644804 4.648781 5.285263 0.965548 0.000000 5.660002 6.328988 5.136914 3.029921 4.810647 2.935886 4.463484 5.290342 2.583323 1.569952 3.808418 2.986770 4.153478 4.715071 2.879463 3.201451 2.736908 3.329777 0.000000 6.498517 7.109817 5.973006 3.664019 5.394832 3.688111 4.940182 5.795589 3.157591 2.168052 4.298550 3.696897 4.849771 5.483089 3.684064 3.993972 3.287837 3.743560 0.965636 0.000000 5.788656 6.492899 5.153000 3.559265 5.464271 2.124393 3.774323 4.530669 2.985782 2.073220 3.004358 3.069586 4.702528 5.111527 3.230296 3.673780 1.774238 2.362125 0.986253 1.570109 0.000000 4.081370 4.990157 3.580090 3.882856 5.128517 1.792102 4.068994 4.377913 3.834067 3.618835 3.521487 3.242025 4.171659 4.068267 2.732467 3.097662 2.748125 3.293110 3.641498 4.577388 3.227285 0.000000 4.376378 5.301588 3.985386 4.686636 5.673021 2.479652 4.715655 4.862723 4.730336 4.561584 4.202034 4.103592 4.739015 4.541570 3.253640 3.642558 3.462393 3.837408 4.544211 5.470708 4.114620 0.964856 0.000000 4.033036 4.967640 3.692008 3.422814 4.462143 2.279076 4.714759 5.156341 3.554654 3.268348 4.134683 3.205841 3.540360 3.617317 1.757765 2.198363 3.131023 3.683568 3.238470 4.184333 3.068828 0.988157 1.569779 0.000000 2.859483 3.399469 1.923955 2.913642 4.600862 3.085878 2.741435 3.265421 2.538734 2.973596 2.869110 1.503429 3.749463 3.359607 4.148189 3.911442 3.473658 4.384576 3.966880 4.767151 3.712871 2.739080 3.414317 3.125225 0.000000 3.784755 4.234851 2.820799 3.611776 5.482370 2.959757 1.781229 2.319181 3.003608 3.289679 2.078385 2.020784 4.644621 4.317158 4.796251 4.685359 3.134740 4.008521 4.104538 4.808394 3.672922 3.128050 3.803962 3.670637 0.986182 0.000000 3.040325 3.782902 2.246517 3.109505 4.664867 2.413616 3.029399 3.455185 2.875942 3.062719 2.874002 1.961850 3.731041 3.405794 3.537561 3.465263 3.030283 3.872097 3.747671 4.638931 3.412154 1.766223 2.435128 2.253925 0.985736 1.559549 0.000000 4.894447 5.700289 4.643245 2.796194 3.827000 3.216145 5.461161 6.160926 2.988541 2.346803 4.822699 3.292883 3.128513 3.745279 0.973778 1.538147 3.587197 4.134087 1.943781 2.713919 2.407778 2.937302 3.644653 2.099366 4.073150 4.582578 3.565410 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6175,2.0482,.4952;-3.0728,2.7159,-.033;-1.6749,2.1413,.265;-1.5405,-.3282,-1.3259;-3.6904,-.6902,-.9323;2.0332,-.4839,1.1134;2.8249,1.9179,-.6627;3.3161,2.5137,-.0836;-.6231,-.1089,-1.6939;-.022,-.913,-1.5232;2.9487,1.0242,-.278;-.2718,.6504,-1.0777;-2.8747,-.4944,-.4542;-2.958,.4236,-.0981;-1.085,-2.1394,1.0068;-1.8065,-1.6512,.567;2.7022,-.651,.4122;3.4419,-1.0938,.847;.9091,-2.093,-1.0699;1.2692,-2.6351,-1.7833;1.6743,-1.6764,-.6077;.4996,-.1335,1.972;.4124,.0249,2.9198;-.1237,-.8653,1.7433;.1617,1.6701,-.0615;1.0808,1.9353,-.3011;.2664,1.1198,.7495;-.46,-2.3402,.2876; 0.9090716 0.6350779 0.5138466 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= 1.57D-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 -688.771510158046 -688.771510158 1 6.863512953240e+02 -2.881809234352e+03 8.722456000646e+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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 8527 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818836. 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= 3.79D+01 1.33D+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= 1.23D+00 1.61D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.13D-02 1.10D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.84D-05 4.78D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 4.04D-08 1.50D-05. 47 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 4.17D-11 4.68D-07. 4 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 2.64D-14 1.47D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 471 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.478 0.978 98.337 0.266 2.409 91.340 94.706 0.577 91.124 0.606 2.264 86.210 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT5087.400S Tue Aug 1 12:44:21 2023 -19.18071 -19.14411 -19.14278 -19.13756 -19.13488 -19.13429 -19.13389 -19.12841 -19.12357 -1.08638 -1.03706 -1.03354 -1.03073 -1.02225 -1.02045 -1.01561 -1.00849 -1.00413 -0.58272 -0.57051 -0.55989 -0.55322 -0.54876 -0.54481 -0.54026 -0.53419 -0.53052 -0.52775 -0.45963 -0.44293 -0.42271 -0.41802 -0.41110 -0.40296 -0.39933 -0.39560 -0.37863 -0.35004 -0.34210 -0.33846 -0.33771 -0.33266 -0.33026 -0.32626 -0.32497 0.00137 0.03134 0.04287 0.05167 0.06777 0.07188 0.08839 0.09905 0.10339 0.11472 0.11604 0.13561 0.13759 0.14004 0.14377 0.15613 0.15994 0.16260 0.17000 0.17264 0.18121 0.18673 0.19552 0.20128 0.20596 0.21002 0.21798 0.22358 0.22670 0.23874 0.24697 0.24929 0.25272 0.25806 0.26246 0.26664 0.26983 0.27416 0.27956 0.28098 0.28221 0.29047 0.29747 0.31300 0.32049 0.33559 0.34434 0.37857 0.40094 0.42384 0.43860 0.44966 0.46242 0.48650 0.50062 0.50344 0.51054 0.51993 0.52563 0.53685 0.54337 0.55350 0.56550 0.56990 0.57784 0.58734 0.60431 0.60847 0.61038 0.63684 0.65536 0.66223 0.67016 0.69715 0.88262 0.91943 0.93523 0.94613 0.95351 0.96358 0.98075 0.99094 0.99584 1.00975 1.01427 1.02222 1.04496 1.04844 1.05512 1.06034 1.06434 1.07093 1.07558 1.08962 1.10197 1.10835 1.11546 1.11891 1.13565 1.15116 1.17419 1.19869 1.23871 1.24083 1.26201 1.26566 1.27201 1.28532 1.29982 1.30718 1.31978 1.33370 1.33917 1.36180 1.38088 1.39241 1.39907 1.41945 1.43752 1.44081 1.46302 1.46671 1.49224 1.50667 1.53384 1.55832 1.56507 1.57925 1.58365 1.58934 1.60390 1.61392 1.62412 1.63619 1.65563 1.67950 1.69399 1.70431 1.72679 1.74405 1.76661 1.79550 1.80388 1.82145 1.83603 1.84725 1.88756 2.01509 2.02054 2.02544 2.02900 2.03715 2.06461 2.13849 2.16624 2.17704 2.24158 2.27268 2.30934 2.33566 2.34734 2.35842 2.36835 2.38497 2.40963 2.44092 2.46260 2.54888 2.56457 2.57232 2.59429 2.60089 2.63506 2.67060 2.68420 2.69362 2.70252 2.72412 2.74133 2.75642 2.78002 2.78446 2.85407 2.85808 2.87990 2.92322 3.07345 3.07657 3.08037 3.08568 3.10725 3.11366 3.12656 3.13592 3.14222 3.14480 3.15390 3.16475 3.17497 3.18012 3.18754 3.21380 3.27320 3.28150 3.28936 3.30678 3.31636 3.32078 3.32550 3.35065 3.35256 3.37764 3.47584 3.67745 3.69628 3.70480 3.70986 3.71876 3.72657 3.74919 3.75738 3.86198 3.87770 3.89558 3.90402 3.91601 3.92438 3.92575 3.93579 3.95571 4.00480 4.98073 4.98751 4.99492 5.00579 5.01613 5.03369 5.03787 5.06399 5.18485 5.37050 5.38485 5.38909 5.41248 5.44513 5.46999 5.49079 5.50190 5.62948 5.63840 5.64673 5.66291 5.66597 5.68398 5.68553 5.69858 5.73057 5.73589 49.85547 49.86960 49.87586 49.89884 49.91077 49.91844 49.93929 49.94438 49.99103 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 -0.693089 0.323369 0.377387 0.450613 0.363174 0.389145 -0.716895 0.321112 -0.572338 0.468903 0.391280 0.484952 -0.763945 0.423178 -0.671476 0.372264 -0.703126 0.346608 -0.749137 0.374009 0.405137 -0.737865 0.362407 0.375696 -0.789158 0.435190 0.396384 0.336221 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 0.007667 -0.004503 0.832130 0.022407 0.037008 0.032626 0.030009 0.000238 0.042417 1.00000 5.73534639e-01 -3.08927106e-01 -3.25051002e-01 1.01478361e+02 9.78098308e-01 9.83371777e+01 2.66401209e-01 2.40850852e+00 9.13403325e+01 -15.3325 -9.4105 -0.0015 -0.0009 -0.0005 18.7302 41.8601 47.6269 57.4702 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 41.6772 47.3033 57.3604 68.1332 86.1716 95.3192 100.9490 123.4592 140.5778 156.7194 173.2185 182.3237 196.1169 209.4878 214.6095 215.5281 231.9428 233.1003 242.8039 259.6283 280.0851 286.9123 291.7537 313.6793 324.4070 328.4740 354.0244 368.7592 409.0702 430.7257 471.1733 480.5870 499.7423 522.8789 575.0588 603.0028 621.2056 675.5813 699.0890 726.1112 734.7450 779.6040 805.1527 829.3090 848.7858 863.3997 962.6206 1015.8185 1379.7325 1598.6853 1609.4239 1611.0457 1616.0725 1618.5161 1624.7093 1646.7444 1662.5756 1719.7271 1767.4528 2391.6834 2761.7357 2926.4560 3309.6770 3336.2648 3368.7466 3373.2021 3398.6273 3450.1522 3501.4665 3596.1608 3626.2597 3654.8231 3825.6801 3826.2411 3827.6295 3829.3358 3829.9764 3835.3275 4.9695 5.6438 5.7352 6.0232 5.7549 6.7957 6.3404 5.4623 6.7880 4.3593 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30.9230 47.7176 -234.8959 -304.9147 -220.9015 23.5559 53.4140 -29.9888 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.7715102 1.376E-9 2.336E-5 0.2339731 0.2557889 -688.5157212 -688.514777 -688.5858189 4.4199809,-11.0642632,6.6442823,15.585625,-6.1792159,-8.9680549 C01 [X(H19O9)] -0.1200027 0.1363713 0.7050094 -1.0188542 -0.0843938 -0.0923277 -0.0660444 -0.6352148 -0.0316812 -0.0769371 -0.0166163 -1.0197269 0.3900172 0.0624906 -0.0031111 0.0343673 0.3154087 0.0466825 0.0249631 0.0149083 0.4121059 0.5044495 0.0430569 -0.1729988 0.0622427 0.3439005 0.005821 -0.177563 0.0235777 0.6832578 0.8127602 -0.2271002 -0.5033289 -0.2256122 0.5284694 0.2742651 -0.4828078 0.2703816 0.8881432 0.4044133 -0.0137149 -0.0047708 -0.0340767 0.4028021 0.0349534 0.05107 0.0486743 0.3333385 0.4685645 -0.0972601 -0.1562719 -0.0956728 0.4113394 0.2001497 -0.1618973 0.2195013 0.8572287 -0.9492477 0.2400609 0.0967382 0.2572912 -0.8374658 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-0.000010940 -0.000006464 0.000003185 0.000034314 0.000058255 -0.000013905 -0.000006391 -0.000005956 -0.000028840 -0.000026582 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:.3777,.5276,-3.2979;.3964,1.3086,-3.8652;-.2925,.7235,-2.6177;1.6435,1.1423,-.4442;3.3041,.7531,-1.8581;-1.4106,-1.3358,1.366;-3.0963,1.2274,.9938;-3.9845,.9201,.7737;.9434,1.517,.184;1.0026,.9967,1.0574;-2.6949,.5017,1.5175;.0375,1.2513,-.2498;2.4749,.3546,-1.5647;1.8391,.4146,-2.3188;1.9147,-1.7513,.2504;2.2174,-1.1103,-.4202;-1.5952,-.8041,2.1726;-1.9394,-1.4229,2.829;1.0028,.0461,2.3069;1.2869,.4509,3.1363;.0684,-.244,2.4308;-.7743,-1.8873,-.2159;-1.0593,-2.6786,-.6887;.2072,-1.9474,-.1182;-1.2003,.7248,-.9214;-1.9646,1.0017,-.363;-1.1202,-.2455,-.7676;1.788,-1.2148,1.0531; 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 scrf=(smd,Solvent=Water) 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:.3777,.5276,-3.2979;.3964,1.3086,-3.8652;-.2925,.7235,-2.6177;1.6435,1.1423,-.4442;3.3041,.7531,-1.8581;-1.4106,-1.3358,1.366;-3.0963,1.2274,.9938;-3.9845,.9201,.7737;.9434,1.517,.184;1.0026,.9967,1.0574;-2.6949,.5017,1.5175;.0375,1.2513,-.2498;2.4749,.3546,-1.5647;1.8391,.4146,-2.3188;1.9147,-1.7513,.2504;2.2174,-1.1103,-.4202;-1.5952,-.8041,2.1726;-1.9394,-1.4229,2.829;1.0028,.0461,2.3069;1.2869,.4509,3.1363;.0684,-.244,2.4308;-.7743,-1.8873,-.2159;-1.0593,-2.6786,-.6887;.2072,-1.9474,-.1182;-1.2003,.7248,-.9214;-1.9646,1.0017,-.363;-1.1202,-.2455,-.7676;1.788,-1.2148,1.0531; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF14 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 634.4586415054 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) -0.0286298735 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965439 0.000000 0.974746 1.540520 0.000000 3.181767 3.645044 2.940679 0.000000 3.269204 3.576567 3.676043 2.215446 0.000000 5.331259 6.133826 4.621780 4.329609 6.081673 0.000000 5.565705 5.984655 4.599837 4.953895 7.023090 3.090304 0.000000 5.979976 6.392383 5.017065 5.762526 7.750962 3.473402 0.965241 0.000000 3.663691 4.091353 3.163364 1.012503 3.213506 3.882927 4.130289 4.998825 0.000000 4.424801 4.969599 3.906167 1.639130 3.722408 3.370326 4.105895 4.995709 1.018349 0.000000 5.712209 6.259469 4.787553 4.804214 6.888099 2.246924 0.980815 1.546366 4.005818 3.758752 0.000000 3.151204 3.633645 2.448332 1.621396 3.674981 3.376478 3.371642 4.163337 1.039029 1.644687 3.339341 0.000000 2.726203 3.243867 2.983867 1.602345 0.965607 5.152093 6.192499 6.892897 2.599051 3.075013 6.020727 2.911061 0.000000 1.762669 2.296047 2.174467 2.020409 1.572613 5.215597 5.999370 6.613085 2.877807 3.526659 5.939864 2.868191 0.988209 0.000000 4.488412 5.348450 4.384278 2.988167 3.556408 3.531988 5.876698 6.496938 3.410253 3.005777 5.284887 3.576227 2.836036 3.361187 0.000000 3.787874 4.586351 3.806691 2.324690 2.592399 4.050165 5.974918 6.634056 2.981753 2.845764 5.521215 3.218349 1.876685 2.464346 0.975826 0.000000 5.965885 6.699628 5.193980 4.596229 6.532558 0.983513 2.787435 3.261643 3.973240 3.351856 1.828551 3.571850 5.645892 5.783796 4.112358 4.620846 0.000000 6.834624 7.597995 6.081598 5.489212 7.361931 1.558036 3.424977 3.727766 4.893859 4.200988 2.448462 4.531917 6.476931 6.644804 4.648781 5.285263 0.965548 0.000000 5.660002 6.328988 5.136914 3.029921 4.810647 2.935886 4.463484 5.290342 2.583323 1.569952 3.808418 2.986770 4.153478 4.715071 2.879463 3.201451 2.736908 3.329777 0.000000 6.498517 7.109817 5.973006 3.664019 5.394832 3.688111 4.940182 5.795589 3.157591 2.168052 4.298550 3.696897 4.849771 5.483089 3.684064 3.993972 3.287837 3.743560 0.965636 0.000000 5.788656 6.492899 5.153000 3.559265 5.464271 2.124393 3.774323 4.530669 2.985782 2.073220 3.004358 3.069586 4.702528 5.111527 3.230296 3.673780 1.774238 2.362125 0.986253 1.570109 0.000000 4.081370 4.990157 3.580090 3.882856 5.128517 1.792102 4.068994 4.377913 3.834067 3.618835 3.521487 3.242025 4.171659 4.068267 2.732467 3.097662 2.748125 3.293110 3.641498 4.577388 3.227285 0.000000 4.376378 5.301588 3.985386 4.686636 5.673021 2.479652 4.715655 4.862723 4.730336 4.561584 4.202034 4.103592 4.739015 4.541570 3.253640 3.642558 3.462393 3.837408 4.544211 5.470708 4.114620 0.964856 0.000000 4.033036 4.967640 3.692008 3.422814 4.462143 2.279076 4.714759 5.156341 3.554654 3.268348 4.134683 3.205841 3.540360 3.617317 1.757765 2.198363 3.131023 3.683568 3.238470 4.184333 3.068828 0.988157 1.569779 0.000000 2.859483 3.399469 1.923955 2.913642 4.600862 3.085878 2.741435 3.265421 2.538734 2.973596 2.869110 1.503429 3.749463 3.359607 4.148189 3.911442 3.473658 4.384576 3.966880 4.767151 3.712871 2.739080 3.414317 3.125225 0.000000 3.784755 4.234851 2.820799 3.611776 5.482370 2.959757 1.781229 2.319181 3.003608 3.289679 2.078385 2.020784 4.644621 4.317158 4.796251 4.685359 3.134740 4.008521 4.104538 4.808394 3.672922 3.128050 3.803962 3.670637 0.986182 0.000000 3.040325 3.782902 2.246517 3.109505 4.664867 2.413616 3.029399 3.455185 2.875942 3.062719 2.874002 1.961850 3.731041 3.405794 3.537561 3.465263 3.030283 3.872097 3.747671 4.638931 3.412154 1.766223 2.435128 2.253925 0.985736 1.559549 0.000000 4.894447 5.700289 4.643245 2.796194 3.827000 3.216145 5.461161 6.160926 2.988541 2.346803 4.822699 3.292883 3.128513 3.745279 0.973778 1.538147 3.587197 4.134087 1.943781 2.713919 2.407778 2.937302 3.644653 2.099366 4.073150 4.582578 3.565410 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6175,2.0482,.4952;-3.0728,2.7159,-.033;-1.6749,2.1413,.265;-1.5405,-.3282,-1.3259;-3.6904,-.6902,-.9323;2.0332,-.4839,1.1134;2.8249,1.9179,-.6627;3.3161,2.5137,-.0836;-.6231,-.1089,-1.6939;-.022,-.913,-1.5232;2.9487,1.0242,-.278;-.2718,.6504,-1.0777;-2.8747,-.4944,-.4542;-2.958,.4236,-.0981;-1.085,-2.1394,1.0068;-1.8065,-1.6512,.567;2.7022,-.651,.4122;3.4419,-1.0938,.847;.9091,-2.093,-1.0699;1.2692,-2.6351,-1.7833;1.6743,-1.6764,-.6077;.4996,-.1335,1.972;.4124,.0249,2.9198;-.1237,-.8653,1.7433;.1617,1.6701,-.0615;1.0808,1.9353,-.3011;.2664,1.1198,.7495;-.46,-2.3402,.2876; 0.9090716 0.6350779 0.5138466 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= 1.57D-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 -688.771510158055 -688.771510158 1 6.863513040584e+02 -2.881809236266e+03 8.722455932446e+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. PT90.100S Tue Aug 1 12:44:33 2023 -19.18071 -19.14411 -19.14278 -19.13756 -19.13488 -19.13429 -19.13389 -19.12841 -19.12357 -1.08638 -1.03706 -1.03354 -1.03073 -1.02225 -1.02045 -1.01561 -1.00849 -1.00413 -0.58272 -0.57051 -0.55989 -0.55322 -0.54876 -0.54481 -0.54026 -0.53419 -0.53052 -0.52775 -0.45963 -0.44293 -0.42271 -0.41802 -0.41110 -0.40296 -0.39933 -0.39560 -0.37863 -0.35004 -0.34210 -0.33846 -0.33771 -0.33266 -0.33026 -0.32626 -0.32497 0.00137 0.03134 0.04287 0.05167 0.06777 0.07188 0.08839 0.09905 0.10339 0.11472 0.11604 0.13561 0.13759 0.14004 0.14377 0.15613 0.15994 0.16260 0.17000 0.17264 0.18121 0.18673 0.19552 0.20128 0.20596 0.21002 0.21798 0.22358 0.22670 0.23874 0.24697 0.24929 0.25272 0.25806 0.26246 0.26664 0.26983 0.27416 0.27956 0.28098 0.28221 0.29047 0.29747 0.31300 0.32049 0.33559 0.34434 0.37857 0.40094 0.42384 0.43860 0.44966 0.46242 0.48650 0.50062 0.50344 0.51054 0.51993 0.52563 0.53685 0.54337 0.55350 0.56550 0.56990 0.57784 0.58734 0.60431 0.60847 0.61038 0.63684 0.65536 0.66223 0.67016 0.69715 0.88262 0.91943 0.93523 0.94613 0.95351 0.96358 0.98075 0.99094 0.99584 1.00975 1.01427 1.02222 1.04496 1.04844 1.05512 1.06034 1.06434 1.07093 1.07558 1.08962 1.10197 1.10835 1.11546 1.11891 1.13565 1.15116 1.17419 1.19869 1.23871 1.24083 1.26201 1.26566 1.27201 1.28532 1.29982 1.30718 1.31978 1.33370 1.33917 1.36180 1.38088 1.39241 1.39907 1.41945 1.43752 1.44081 1.46302 1.46671 1.49224 1.50667 1.53384 1.55832 1.56507 1.57925 1.58365 1.58934 1.60390 1.61392 1.62412 1.63619 1.65563 1.67950 1.69399 1.70431 1.72679 1.74405 1.76661 1.79550 1.80388 1.82145 1.83603 1.84725 1.88756 2.01509 2.02054 2.02544 2.02900 2.03715 2.06461 2.13849 2.16624 2.17704 2.24158 2.27268 2.30934 2.33566 2.34734 2.35842 2.36835 2.38497 2.40963 2.44092 2.46260 2.54888 2.56457 2.57232 2.59429 2.60089 2.63506 2.67060 2.68420 2.69362 2.70252 2.72412 2.74133 2.75642 2.78002 2.78446 2.85407 2.85808 2.87990 2.92322 3.07345 3.07657 3.08037 3.08568 3.10725 3.11366 3.12656 3.13592 3.14222 3.14480 3.15390 3.16475 3.17497 3.18012 3.18754 3.21380 3.27320 3.28150 3.28936 3.30678 3.31636 3.32078 3.32550 3.35065 3.35256 3.37764 3.47584 3.67745 3.69628 3.70480 3.70986 3.71876 3.72657 3.74919 3.75738 3.86198 3.87770 3.89558 3.90402 3.91601 3.92438 3.92575 3.93579 3.95571 4.00480 4.98073 4.98751 4.99492 5.00579 5.01613 5.03369 5.03787 5.06399 5.18485 5.37050 5.38485 5.38909 5.41248 5.44513 5.46999 5.49079 5.50190 5.62948 5.63840 5.64673 5.66291 5.66597 5.68398 5.68553 5.69858 5.73057 5.73589 49.85547 49.86960 49.87586 49.89884 49.91077 49.91844 49.93929 49.94438 49.99103 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 -0.693089 0.323369 0.377387 0.450613 0.363174 0.389145 -0.716895 0.321112 -0.572338 0.468903 0.391280 0.484953 -0.763945 0.423178 -0.671476 0.372264 -0.703126 0.346608 -0.749137 0.374009 0.405137 -0.737865 0.362408 0.375696 -0.789158 0.435190 0.396384 0.336221 1.00000 1.4578 -0.7852 -0.8262 1.8505 -23.2033 -49.8350 -51.2121 -10.0189 19.1219 10.3476 18.2135 -8.4182 -9.7953 -10.0189 19.1219 10.3476 -10.6859 24.4600 26.4967 19.7273 3.0122 -8.5952 10.1781 -17.9199 -29.3225 16.3351 -858.3700 -798.1290 -359.2781 -45.3506 230.2784 -84.9199 76.4606 30.9230 47.7176 -234.8959 -304.9146 -220.9015 23.5559 53.4140 -29.9888 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES01 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF14 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7715102 RMSD=1.848e-09 Dipole=-0.1200027,0.136371,0.7050094 Quadrupole=4.4199804,-11.0642624,6.6442819,15.5856238,-6.1792163,-8.9680552 PG=C01 [X(H19O9)] 0 0.3776661692 0.5276447273 -3.297858671 0 0.3963818522 1.3085656381 -3.8652082738 0 -0.2925039472 0.7234952846 -2.6176783879 0 1.6434876493 1.1423382564 -0.4441787204 0 3.3040815674 0.7530936314 -1.8580799652 0 -1.4106159582 -1.3357728748 1.3660496874 0 -3.0963356979 1.227388176 0.9938481308 0 -3.9844801896 0.9200856474 0.7737238817 0 0.9434181283 1.5170349908 0.1840463256 0 1.002579538 0.9966771871 1.0574092095 0 -2.6949202542 0.5016946386 1.5175202708 0 0.0374758541 1.2512540437 -0.2497859728 0 2.4749205779 0.3545555707 -1.5647271334 0 1.8390634046 0.414619449 -2.3188060557 0 1.9146647382 -1.751314539 0.2503551879 0 2.2173568067 -1.1102791904 -0.4202326126 0 -1.5952057545 -0.8040939156 2.1726109786 0 -1.9394030533 -1.4229209565 2.8290142186 0 1.002837354 0.046089295 2.3068618931 0 1.2868567396 0.4508646084 3.1362845671 0 0.0684079655 -0.2440457446 2.4307880452 0 -0.7742932098 -1.8873136936 -0.2158879592 0 -1.0592969323 -2.6786199556 -0.6887033046 0 0.2071821801 -1.9473843024 -0.1181504788 0 -1.2003285286 0.7248398186 -0.9213719995 0 -1.9646347034 1.0016543994 -0.363013658 0 -1.1202431665 -0.2455343678 -0.767633462 0 1.78797639 -1.2147966645 1.053064253 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 scrf=(smd,Solvent=Water) 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:.3777,.5276,-3.2979;.3964,1.3086,-3.8652;-.2925,.7235,-2.6177;1.6435,1.1423,-.4442;3.3041,.7531,-1.8581;-1.4106,-1.3358,1.366;-3.0963,1.2274,.9938;-3.9845,.9201,.7737;.9434,1.517,.184;1.0026,.9967,1.0574;-2.6949,.5017,1.5175;.0375,1.2513,-.2498;2.4749,.3546,-1.5647;1.8391,.4146,-2.3188;1.9147,-1.7513,.2504;2.2174,-1.1103,-.4202;-1.5952,-.8041,2.1726;-1.9394,-1.4229,2.829;1.0028,.0461,2.3069;1.2869,.4509,3.1363;.0684,-.244,2.4308;-.7743,-1.8873,-.2159;-1.0593,-2.6786,-.6887;.2072,-1.9474,-.1182;-1.2003,.7248,-.9214;-1.9646,1.0017,-.363;-1.1202,-.2455,-.7676;1.788,-1.2148,1.0531; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 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/ CONF14 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 634.4586415054 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) -0.0286298735 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965439 0.000000 0.974746 1.540520 0.000000 3.181767 3.645044 2.940679 0.000000 3.269204 3.576567 3.676043 2.215446 0.000000 5.331259 6.133826 4.621780 4.329609 6.081673 0.000000 5.565705 5.984655 4.599837 4.953895 7.023090 3.090304 0.000000 5.979976 6.392383 5.017065 5.762526 7.750962 3.473402 0.965241 0.000000 3.663691 4.091353 3.163364 1.012503 3.213506 3.882927 4.130289 4.998825 0.000000 4.424801 4.969599 3.906167 1.639130 3.722408 3.370326 4.105895 4.995709 1.018349 0.000000 5.712209 6.259469 4.787553 4.804214 6.888099 2.246924 0.980815 1.546366 4.005818 3.758752 0.000000 3.151204 3.633645 2.448332 1.621396 3.674981 3.376478 3.371642 4.163337 1.039029 1.644687 3.339341 0.000000 2.726203 3.243867 2.983867 1.602345 0.965607 5.152093 6.192499 6.892897 2.599051 3.075013 6.020727 2.911061 0.000000 1.762669 2.296047 2.174467 2.020409 1.572613 5.215597 5.999370 6.613085 2.877807 3.526659 5.939864 2.868191 0.988209 0.000000 4.488412 5.348450 4.384278 2.988167 3.556408 3.531988 5.876698 6.496938 3.410253 3.005777 5.284887 3.576227 2.836036 3.361187 0.000000 3.787874 4.586351 3.806691 2.324690 2.592399 4.050165 5.974918 6.634056 2.981753 2.845764 5.521215 3.218349 1.876685 2.464346 0.975826 0.000000 5.965885 6.699628 5.193980 4.596229 6.532558 0.983513 2.787435 3.261643 3.973240 3.351856 1.828551 3.571850 5.645892 5.783796 4.112358 4.620846 0.000000 6.834624 7.597995 6.081598 5.489212 7.361931 1.558036 3.424977 3.727766 4.893859 4.200988 2.448462 4.531917 6.476931 6.644804 4.648781 5.285263 0.965548 0.000000 5.660002 6.328988 5.136914 3.029921 4.810647 2.935886 4.463484 5.290342 2.583323 1.569952 3.808418 2.986770 4.153478 4.715071 2.879463 3.201451 2.736908 3.329777 0.000000 6.498517 7.109817 5.973006 3.664019 5.394832 3.688111 4.940182 5.795589 3.157591 2.168052 4.298550 3.696897 4.849771 5.483089 3.684064 3.993972 3.287837 3.743560 0.965636 0.000000 5.788656 6.492899 5.153000 3.559265 5.464271 2.124393 3.774323 4.530669 2.985782 2.073220 3.004358 3.069586 4.702528 5.111527 3.230296 3.673780 1.774238 2.362125 0.986253 1.570109 0.000000 4.081370 4.990157 3.580090 3.882856 5.128517 1.792102 4.068994 4.377913 3.834067 3.618835 3.521487 3.242025 4.171659 4.068267 2.732467 3.097662 2.748125 3.293110 3.641498 4.577388 3.227285 0.000000 4.376378 5.301588 3.985386 4.686636 5.673021 2.479652 4.715655 4.862723 4.730336 4.561584 4.202034 4.103592 4.739015 4.541570 3.253640 3.642558 3.462393 3.837408 4.544211 5.470708 4.114620 0.964856 0.000000 4.033036 4.967640 3.692008 3.422814 4.462143 2.279076 4.714759 5.156341 3.554654 3.268348 4.134683 3.205841 3.540360 3.617317 1.757765 2.198363 3.131023 3.683568 3.238470 4.184333 3.068828 0.988157 1.569779 0.000000 2.859483 3.399469 1.923955 2.913642 4.600862 3.085878 2.741435 3.265421 2.538734 2.973596 2.869110 1.503429 3.749463 3.359607 4.148189 3.911442 3.473658 4.384576 3.966880 4.767151 3.712871 2.739080 3.414317 3.125225 0.000000 3.784755 4.234851 2.820799 3.611776 5.482370 2.959757 1.781229 2.319181 3.003608 3.289679 2.078385 2.020784 4.644621 4.317158 4.796251 4.685359 3.134740 4.008521 4.104538 4.808394 3.672922 3.128050 3.803962 3.670637 0.986182 0.000000 3.040325 3.782902 2.246517 3.109505 4.664867 2.413616 3.029399 3.455185 2.875942 3.062719 2.874002 1.961850 3.731041 3.405794 3.537561 3.465263 3.030283 3.872097 3.747671 4.638931 3.412154 1.766223 2.435128 2.253925 0.985736 1.559549 0.000000 4.894447 5.700289 4.643245 2.796194 3.827000 3.216145 5.461161 6.160926 2.988541 2.346803 4.822699 3.292883 3.128513 3.745279 0.973778 1.538147 3.587197 4.134087 1.943781 2.713919 2.407778 2.937302 3.644653 2.099366 4.073150 4.582578 3.565410 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6175,2.0482,.4952;-3.0728,2.7159,-.033;-1.6749,2.1413,.265;-1.5405,-.3282,-1.3259;-3.6904,-.6902,-.9323;2.0332,-.4839,1.1134;2.8249,1.9179,-.6627;3.3161,2.5137,-.0836;-.6231,-.1089,-1.6939;-.022,-.913,-1.5232;2.9487,1.0242,-.278;-.2718,.6504,-1.0777;-2.8747,-.4944,-.4542;-2.958,.4236,-.0981;-1.085,-2.1394,1.0068;-1.8065,-1.6512,.567;2.7022,-.651,.4122;3.4419,-1.0938,.847;.9091,-2.093,-1.0699;1.2692,-2.6351,-1.7833;1.6743,-1.6764,-.6077;.4996,-.1335,1.972;.4124,.0249,2.9198;-.1237,-.8653,1.7433;.1617,1.6701,-.0615;1.0808,1.9353,-.3011;.2664,1.1198,.7495;-.46,-2.3402,.2876; 0.9090716 0.6350779 0.5138466 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= 1.57D-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 -688.771510158055 -688.771510158 1 6.863513040584e+02 -2.881809236266e+03 8.722455932446e+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. PT1696.800S Tue Aug 1 12:48:34 2023 -19.18071 -19.14411 -19.14278 -19.13756 -19.13488 -19.13429 -19.13389 -19.12841 -19.12357 -1.08638 -1.03706 -1.03354 -1.03073 -1.02225 -1.02045 -1.01561 -1.00849 -1.00413 -0.58272 -0.57051 -0.55989 -0.55322 -0.54876 -0.54481 -0.54026 -0.53419 -0.53052 -0.52775 -0.45963 -0.44293 -0.42271 -0.41802 -0.41110 -0.40296 -0.39933 -0.39560 -0.37863 -0.35004 -0.34210 -0.33846 -0.33771 -0.33266 -0.33026 -0.32626 -0.32497 0.00137 0.03134 0.04287 0.05167 0.06777 0.07188 0.08839 0.09905 0.10339 0.11472 0.11604 0.13561 0.13759 0.14004 0.14377 0.15613 0.15994 0.16260 0.17000 0.17264 0.18121 0.18673 0.19552 0.20128 0.20596 0.21002 0.21798 0.22358 0.22670 0.23874 0.24697 0.24929 0.25272 0.25806 0.26246 0.26664 0.26983 0.27416 0.27956 0.28098 0.28221 0.29047 0.29747 0.31300 0.32049 0.33559 0.34434 0.37857 0.40094 0.42384 0.43860 0.44966 0.46242 0.48650 0.50062 0.50344 0.51054 0.51993 0.52563 0.53685 0.54337 0.55350 0.56550 0.56990 0.57784 0.58734 0.60431 0.60847 0.61038 0.63684 0.65536 0.66223 0.67016 0.69715 0.88262 0.91943 0.93523 0.94613 0.95351 0.96358 0.98075 0.99094 0.99584 1.00975 1.01427 1.02222 1.04496 1.04844 1.05512 1.06034 1.06434 1.07093 1.07558 1.08962 1.10197 1.10835 1.11546 1.11891 1.13565 1.15116 1.17419 1.19869 1.23871 1.24083 1.26201 1.26566 1.27201 1.28532 1.29982 1.30718 1.31978 1.33370 1.33917 1.36180 1.38088 1.39241 1.39907 1.41945 1.43752 1.44081 1.46302 1.46671 1.49224 1.50667 1.53384 1.55832 1.56507 1.57925 1.58365 1.58934 1.60390 1.61392 1.62412 1.63619 1.65563 1.67950 1.69399 1.70431 1.72679 1.74405 1.76661 1.79550 1.80388 1.82145 1.83603 1.84725 1.88756 2.01509 2.02054 2.02544 2.02900 2.03715 2.06461 2.13849 2.16624 2.17704 2.24158 2.27268 2.30934 2.33566 2.34734 2.35842 2.36835 2.38497 2.40963 2.44092 2.46260 2.54888 2.56457 2.57232 2.59429 2.60089 2.63506 2.67060 2.68420 2.69362 2.70252 2.72412 2.74133 2.75642 2.78002 2.78446 2.85407 2.85808 2.87990 2.92322 3.07345 3.07657 3.08037 3.08568 3.10725 3.11366 3.12656 3.13592 3.14222 3.14480 3.15390 3.16475 3.17497 3.18012 3.18754 3.21380 3.27320 3.28150 3.28936 3.30678 3.31636 3.32078 3.32550 3.35065 3.35256 3.37764 3.47584 3.67745 3.69628 3.70480 3.70986 3.71876 3.72657 3.74919 3.75738 3.86198 3.87770 3.89558 3.90402 3.91601 3.92438 3.92575 3.93579 3.95571 4.00480 4.98073 4.98751 4.99492 5.00579 5.01613 5.03369 5.03787 5.06399 5.18485 5.37050 5.38485 5.38909 5.41248 5.44513 5.46999 5.49079 5.50190 5.62948 5.63840 5.64673 5.66291 5.66597 5.68398 5.68553 5.69858 5.73057 5.73589 49.85547 49.86960 49.87586 49.89884 49.91077 49.91844 49.93929 49.94438 49.99103 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 -0.693089 0.323369 0.377387 0.450613 0.363174 0.389145 -0.716895 0.321112 -0.572338 0.468903 0.391280 0.484953 -0.763945 0.423178 -0.671476 0.372264 -0.703126 0.346608 -0.749137 0.374009 0.405137 -0.737865 0.362408 0.375696 -0.789158 0.435190 0.396384 0.336221 1.00000 1.4578 -0.7852 -0.8262 1.8505 -23.2033 -49.8350 -51.2121 -10.0189 19.1219 10.3476 18.2135 -8.4182 -9.7953 -10.0189 19.1219 10.3476 -10.6859 24.4600 26.4967 19.7273 3.0122 -8.5952 10.1781 -17.9199 -29.3225 16.3351 -858.3700 -798.1290 -359.2781 -45.3506 230.2784 -84.9199 76.4606 30.9230 47.7176 -234.8959 -304.9146 -220.9015 23.5559 53.4140 -29.9888 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES01 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF14 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7715102 RMSD=1.848e-09 Dipole=-0.1200027,0.136371,0.7050094 Quadrupole=4.4199804,-11.0642624,6.6442819,15.5856238,-6.1792163,-8.9680552 PG=C01 [X(H19O9)] 0 0.3776661692 0.5276447273 -3.297858671 0 0.3963818522 1.3085656381 -3.8652082738 0 -0.2925039472 0.7234952846 -2.6176783879 0 1.6434876493 1.1423382564 -0.4441787204 0 3.3040815674 0.7530936314 -1.8580799652 0 -1.4106159582 -1.3357728748 1.3660496874 0 -3.0963356979 1.227388176 0.9938481308 0 -3.9844801896 0.9200856474 0.7737238817 0 0.9434181283 1.5170349908 0.1840463256 0 1.002579538 0.9966771871 1.0574092095 0 -2.6949202542 0.5016946386 1.5175202708 0 0.0374758541 1.2512540437 -0.2497859728 0 2.4749205779 0.3545555707 -1.5647271334 0 1.8390634046 0.414619449 -2.3188060557 0 1.9146647382 -1.751314539 0.2503551879 0 2.2173568067 -1.1102791904 -0.4202326126 0 -1.5952057545 -0.8040939156 2.1726109786 0 -1.9394030533 -1.4229209565 2.8290142186 0 1.002837354 0.046089295 2.3068618931 0 1.2868567396 0.4508646084 3.1362845671 0 0.0684079655 -0.2440457446 2.4307880452 0 -0.7742932098 -1.8873136936 -0.2158879592 0 -1.0592969323 -2.6786199556 -0.6887033046 0 0.2071821801 -1.9473843024 -0.1181504788 0 -1.2003285286 0.7248398186 -0.9213719995 0 -1.9646347034 1.0016543994 -0.363013658 0 -1.1202431665 -0.2455343678 -0.767633462 0 1.78797639 -1.2147966645 1.053064253 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 scrf=(smd,Solvent=Water) 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:.3777,.5276,-3.2979;.3964,1.3086,-3.8652;-.2925,.7235,-2.6177;1.6435,1.1423,-.4442;3.3041,.7531,-1.8581;-1.4106,-1.3358,1.366;-3.0963,1.2274,.9938;-3.9845,.9201,.7737;.9434,1.517,.184;1.0026,.9967,1.0574;-2.6949,.5017,1.5175;.0375,1.2513,-.2498;2.4749,.3546,-1.5647;1.8391,.4146,-2.3188;1.9147,-1.7513,.2504;2.2174,-1.1103,-.4202;-1.5952,-.8041,2.1726;-1.9394,-1.4229,2.829;1.0028,.0461,2.3069;1.2869,.4509,3.1363;.0684,-.244,2.4308;-.7743,-1.8873,-.2159;-1.0593,-2.6786,-.6887;.2072,-1.9474,-.1182;-1.2003,.7248,-.9214;-1.9646,1.0017,-.363;-1.1202,-.2455,-.7676;1.788,-1.2148,1.0531; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point basicity/ CONF14 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 522 A 522 731 576 45 45 634.4586415054 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) -0.0286298735 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965439 0.000000 0.974746 1.540520 0.000000 3.181767 3.645044 2.940679 0.000000 3.269204 3.576567 3.676043 2.215446 0.000000 5.331259 6.133826 4.621780 4.329609 6.081673 0.000000 5.565705 5.984655 4.599837 4.953895 7.023090 3.090304 0.000000 5.979976 6.392383 5.017065 5.762526 7.750962 3.473402 0.965241 0.000000 3.663691 4.091353 3.163364 1.012503 3.213506 3.882927 4.130289 4.998825 0.000000 4.424801 4.969599 3.906167 1.639130 3.722408 3.370326 4.105895 4.995709 1.018349 0.000000 5.712209 6.259469 4.787553 4.804214 6.888099 2.246924 0.980815 1.546366 4.005818 3.758752 0.000000 3.151204 3.633645 2.448332 1.621396 3.674981 3.376478 3.371642 4.163337 1.039029 1.644687 3.339341 0.000000 2.726203 3.243867 2.983867 1.602345 0.965607 5.152093 6.192499 6.892897 2.599051 3.075013 6.020727 2.911061 0.000000 1.762669 2.296047 2.174467 2.020409 1.572613 5.215597 5.999370 6.613085 2.877807 3.526659 5.939864 2.868191 0.988209 0.000000 4.488412 5.348450 4.384278 2.988167 3.556408 3.531988 5.876698 6.496938 3.410253 3.005777 5.284887 3.576227 2.836036 3.361187 0.000000 3.787874 4.586351 3.806691 2.324690 2.592399 4.050165 5.974918 6.634056 2.981753 2.845764 5.521215 3.218349 1.876685 2.464346 0.975826 0.000000 5.965885 6.699628 5.193980 4.596229 6.532558 0.983513 2.787435 3.261643 3.973240 3.351856 1.828551 3.571850 5.645892 5.783796 4.112358 4.620846 0.000000 6.834624 7.597995 6.081598 5.489212 7.361931 1.558036 3.424977 3.727766 4.893859 4.200988 2.448462 4.531917 6.476931 6.644804 4.648781 5.285263 0.965548 0.000000 5.660002 6.328988 5.136914 3.029921 4.810647 2.935886 4.463484 5.290342 2.583323 1.569952 3.808418 2.986770 4.153478 4.715071 2.879463 3.201451 2.736908 3.329777 0.000000 6.498517 7.109817 5.973006 3.664019 5.394832 3.688111 4.940182 5.795589 3.157591 2.168052 4.298550 3.696897 4.849771 5.483089 3.684064 3.993972 3.287837 3.743560 0.965636 0.000000 5.788656 6.492899 5.153000 3.559265 5.464271 2.124393 3.774323 4.530669 2.985782 2.073220 3.004358 3.069586 4.702528 5.111527 3.230296 3.673780 1.774238 2.362125 0.986253 1.570109 0.000000 4.081370 4.990157 3.580090 3.882856 5.128517 1.792102 4.068994 4.377913 3.834067 3.618835 3.521487 3.242025 4.171659 4.068267 2.732467 3.097662 2.748125 3.293110 3.641498 4.577388 3.227285 0.000000 4.376378 5.301588 3.985386 4.686636 5.673021 2.479652 4.715655 4.862723 4.730336 4.561584 4.202034 4.103592 4.739015 4.541570 3.253640 3.642558 3.462393 3.837408 4.544211 5.470708 4.114620 0.964856 0.000000 4.033036 4.967640 3.692008 3.422814 4.462143 2.279076 4.714759 5.156341 3.554654 3.268348 4.134683 3.205841 3.540360 3.617317 1.757765 2.198363 3.131023 3.683568 3.238470 4.184333 3.068828 0.988157 1.569779 0.000000 2.859483 3.399469 1.923955 2.913642 4.600862 3.085878 2.741435 3.265421 2.538734 2.973596 2.869110 1.503429 3.749463 3.359607 4.148189 3.911442 3.473658 4.384576 3.966880 4.767151 3.712871 2.739080 3.414317 3.125225 0.000000 3.784755 4.234851 2.820799 3.611776 5.482370 2.959757 1.781229 2.319181 3.003608 3.289679 2.078385 2.020784 4.644621 4.317158 4.796251 4.685359 3.134740 4.008521 4.104538 4.808394 3.672922 3.128050 3.803962 3.670637 0.986182 0.000000 3.040325 3.782902 2.246517 3.109505 4.664867 2.413616 3.029399 3.455185 2.875942 3.062719 2.874002 1.961850 3.731041 3.405794 3.537561 3.465263 3.030283 3.872097 3.747671 4.638931 3.412154 1.766223 2.435128 2.253925 0.985736 1.559549 0.000000 4.894447 5.700289 4.643245 2.796194 3.827000 3.216145 5.461161 6.160926 2.988541 2.346803 4.822699 3.292883 3.128513 3.745279 0.973778 1.538147 3.587197 4.134087 1.943781 2.713919 2.407778 2.937302 3.644653 2.099366 4.073150 4.582578 3.565410 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6175,2.0482,.4952;-3.0728,2.7159,-.033;-1.6749,2.1413,.265;-1.5405,-.3282,-1.3259;-3.6904,-.6902,-.9323;2.0332,-.4839,1.1134;2.8249,1.9179,-.6627;3.3161,2.5137,-.0836;-.6231,-.1089,-1.6939;-.022,-.913,-1.5232;2.9487,1.0242,-.278;-.2718,.6504,-1.0777;-2.8747,-.4944,-.4542;-2.958,.4236,-.0981;-1.085,-2.1394,1.0068;-1.8065,-1.6512,.567;2.7022,-.651,.4122;3.4419,-1.0938,.847;.9091,-2.093,-1.0699;1.2692,-2.6351,-1.7833;1.6743,-1.6764,-.6077;.4996,-.1335,1.972;.4124,.0249,2.9198;-.1237,-.8653,1.7433;.1617,1.6701,-.0615;1.0808,1.9353,-.3011;.2664,1.1198,.7495;-.46,-2.3402,.2876; 0.9090716 0.6350779 0.5138466 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= 8.43D-05 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 -688.778890413941 -688.795708820810 -0.016818406870 -688.795771457038 -0.000062636228 -688.795782847809 -0.000011390771 -688.795788766404 -0.000005918596 -688.795788818410 -0.000000052006 -688.795788842273 -0.000000023863 -688.795788842364 -0.000000000091 -688.795788842463 -0.000000000099 -688.795788842 9 6.862919036584e+02 -2.881950141459e+03 8.724216201531e+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. PT1536.600S Tue Aug 1 12:51:47 2023 -19.18033 -19.14387 -19.14247 -19.13732 -19.13457 -19.13407 -19.13375 -19.12829 -19.12360 -1.08541 -1.03624 -1.03270 -1.02988 -1.02137 -1.01956 -1.01463 -1.00748 -1.00319 -0.58167 -0.56958 -0.55895 -0.55222 -0.54779 -0.54386 -0.53929 -0.53315 -0.52959 -0.52674 -0.45961 -0.44283 -0.42262 -0.41820 -0.41138 -0.40307 -0.39944 -0.39572 -0.37881 -0.35038 -0.34238 -0.33863 -0.33791 -0.33287 -0.33058 -0.32657 -0.32532 0.00022 0.02960 0.04119 0.04985 0.06578 0.07015 0.08703 0.09782 0.10270 0.11344 0.11519 0.13426 0.13646 0.13873 0.14243 0.15477 0.15753 0.16110 0.16812 0.17009 0.17900 0.18477 0.19296 0.19915 0.20152 0.20637 0.21374 0.21956 0.22419 0.23474 0.24325 0.24496 0.24905 0.25383 0.25873 0.26358 0.26816 0.27028 0.27487 0.27674 0.27928 0.28510 0.29418 0.30419 0.30807 0.32687 0.33216 0.36846 0.38124 0.40858 0.42943 0.43857 0.45038 0.45755 0.47615 0.48063 0.48771 0.49000 0.49821 0.50585 0.51602 0.51799 0.51880 0.52962 0.53286 0.54020 0.54964 0.56210 0.56711 0.57092 0.57361 0.58722 0.61730 0.62083 0.63952 0.64390 0.65548 0.66343 0.67467 0.68120 0.69751 0.70606 0.71604 0.72648 0.73447 0.74487 0.75423 0.76859 0.77435 0.78503 0.81134 0.81403 0.81964 0.82990 0.83985 0.84656 0.85567 0.85967 0.86923 0.87359 0.87572 0.88700 0.90188 0.90673 0.91724 0.92331 0.92659 0.93856 0.94096 0.94510 0.94742 0.96258 0.96568 0.97193 0.99354 1.00331 1.00754 1.01500 1.02195 1.03336 1.03922 1.04548 1.05022 1.06023 1.06301 1.07541 1.08455 1.09045 1.10697 1.11057 1.11923 1.12893 1.13223 1.14311 1.15023 1.15510 1.17653 1.18143 1.18701 1.19969 1.20702 1.21683 1.22234 1.23667 1.24960 1.26312 1.27287 1.27782 1.28951 1.29777 1.30915 1.32418 1.32547 1.33637 1.33811 1.35029 1.37094 1.38116 1.38545 1.39707 1.41307 1.43029 1.44269 1.45353 1.46170 1.48260 1.49575 1.51600 1.52653 1.53712 1.54957 1.55213 1.55866 1.56422 1.58027 1.58952 1.59221 1.61646 1.62841 1.64029 1.65856 1.66846 1.67582 1.70553 1.73044 1.73385 1.76342 1.78771 1.80626 1.82787 1.85553 1.85701 1.89854 1.90924 1.92432 1.96339 1.97075 2.06046 2.07295 2.09053 2.09742 2.12194 2.15309 2.19419 2.21975 2.25974 2.28748 2.31091 2.33174 2.33994 2.37663 2.40151 2.70244 2.71708 2.72881 2.73029 2.75579 2.76046 2.77083 2.80262 2.82057 2.82629 2.84729 2.87095 2.89578 2.91377 2.92575 2.93365 3.01624 3.03047 3.05394 3.12369 3.13113 3.15345 3.15806 3.17257 3.20494 3.22942 3.24620 3.24810 3.27968 3.28631 3.29613 3.30487 3.31159 3.32041 3.33510 3.33851 3.34274 3.36402 3.37318 3.37936 3.40380 3.41337 3.41741 3.43163 3.44168 3.44435 3.44895 3.45841 3.47314 3.47511 3.49535 3.50101 3.50919 3.51788 3.52369 3.54612 3.54923 3.56449 3.57125 3.58684 3.59437 3.59743 3.62705 3.66113 3.77136 3.79056 3.81231 3.85456 3.86306 3.86891 3.88389 3.95215 3.96557 4.01018 4.01906 4.02954 4.04087 4.05085 4.07079 4.07818 4.11472 4.12743 4.13405 4.14149 4.16080 4.17607 4.18038 4.19131 4.22030 4.24068 4.25357 4.29693 4.31999 4.33927 4.35512 4.37603 4.38398 4.39774 4.41043 4.41396 4.41729 4.44730 4.62616 4.63510 4.63770 4.64096 4.64697 4.65945 4.68128 4.74096 4.76140 4.82490 4.83269 4.83887 4.86862 4.87708 4.88106 4.88879 4.89669 4.90900 4.91767 5.02711 5.03514 5.04660 5.08568 5.13504 5.13820 5.14766 5.16365 5.16875 5.17930 5.19150 5.20614 5.21336 5.23220 5.24793 5.25573 5.26547 5.28066 5.28412 5.29614 5.30294 5.31542 5.33135 5.33791 5.35278 5.35650 5.36121 5.37618 5.38532 5.39974 5.40123 5.41185 5.41495 5.42353 5.42427 5.43477 5.45062 5.48303 5.48531 5.49717 5.52142 5.52363 5.54881 5.56142 5.57002 5.57996 5.58709 5.59178 5.59470 5.60627 5.61257 5.62082 5.64079 5.65078 5.66582 5.69598 5.71108 5.72856 5.73981 5.75058 5.76852 5.77463 5.78146 5.80766 5.82216 5.83446 5.85966 5.89839 5.91089 5.94030 5.97673 6.74958 6.78227 6.92721 6.93167 6.95391 6.97538 6.97762 6.99008 6.99874 7.00702 7.01617 7.02414 7.04279 7.05512 7.07143 7.08770 7.11292 7.12999 7.17043 14.35032 14.35894 14.37122 14.37230 14.37796 14.38112 14.38684 14.38978 14.39356 14.40053 14.41416 14.41977 14.42586 14.42744 14.43793 14.44756 14.45472 14.45700 14.47481 14.48099 14.48522 14.49363 14.50797 14.51129 14.51918 14.52046 14.54234 14.66403 14.67660 14.68005 14.68446 14.68598 14.68986 14.69799 14.69900 14.86485 14.89588 15.04463 15.05104 15.05580 15.05834 15.06816 15.06950 15.08566 15.08687 49.99368 49.99725 50.00239 50.02550 50.04557 50.05472 50.06166 50.07382 50.10086 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 -0.713935 0.295875 0.405035 0.537200 0.298376 0.435735 -0.770299 0.290272 -0.750588 0.543285 0.464686 0.633691 -0.763400 0.470473 -0.738135 0.386197 -0.732974 0.299655 -0.750889 0.323627 0.456215 -0.738139 0.317971 0.435755 -0.843775 0.438311 0.428939 0.340839 1.00000 1.3387 -0.8035 -0.8695 1.7871 -23.2227 -49.2787 -50.5088 -9.7481 18.2916 9.9813 17.7807 -8.2753 -9.5054 -9.7481 18.2916 9.9813 -12.0465 23.4794 25.7328 19.4125 2.8729 -8.5467 9.7906 -17.5703 -28.9083 15.5846 -860.6249 -793.5577 -355.2301 -46.2908 223.2845 -81.4272 73.1691 29.2587 46.3814 -234.0658 -302.1441 -217.8237 22.8285 49.9774 -28.5579 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES01 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF14 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7957888 RMSD=4.039e-09 Dipole=-0.0777031,0.1514671,0.6821793 Quadrupole=4.1904408,-10.7352674,6.5448265,15.0024489,-6.0953787,-8.5887247 PG=C01 [X(H19O9)] 0 0.3776661692 0.5276447273 -3.297858671 0 0.3963818522 1.3085656381 -3.8652082738 0 -0.2925039472 0.7234952846 -2.6176783879 0 1.6434876493 1.1423382564 -0.4441787204 0 3.3040815674 0.7530936314 -1.8580799652 0 -1.4106159582 -1.3357728748 1.3660496874 0 -3.0963356979 1.227388176 0.9938481308 0 -3.9844801896 0.9200856474 0.7737238817 0 0.9434181283 1.5170349908 0.1840463256 0 1.002579538 0.9966771871 1.0574092095 0 -2.6949202542 0.5016946386 1.5175202708 0 0.0374758541 1.2512540437 -0.2497859728 0 2.4749205779 0.3545555707 -1.5647271334 0 1.8390634046 0.414619449 -2.3188060557 0 1.9146647382 -1.751314539 0.2503551879 0 2.2173568067 -1.1102791904 -0.4202326126 0 -1.5952057545 -0.8040939156 2.1726109786 0 -1.9394030533 -1.4229209565 2.8290142186 0 1.002837354 0.046089295 2.3068618931 0 1.2868567396 0.4508646084 3.1362845671 0 0.0684079655 -0.2440457446 2.4307880452 0 -0.7742932098 -1.8873136936 -0.2158879592 0 -1.0592969323 -2.6786199556 -0.6887033046 0 0.2071821801 -1.9473843024 -0.1181504788 0 -1.2003285286 0.7248398186 -0.9213719995 0 -1.9646347034 1.0016543994 -0.363013658 0 -1.1202431665 -0.2455343678 -0.767633462 0 1.78797639 -1.2147966645 1.053064253