Gaussian 16 GINC-CIBELES2-141 LAMSABHI Optimization basicity/ CONF204 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:-2.7518,-1.0851,-.6054;-2.8939,-.4144,.0876;-3.2069,-1.8677,-.2783;1.9007,1.8359,.3748;.5991,-4.5333,-.0731;.0635,-2.3923,.1747;-2.8735,.8137,1.475;-3.0948,1.7141,1.2133;.9915,2.2168,.6356;.4919,1.4554,1.1946;-3.4723,.6096,2.2014;.4931,2.2795,-.2535;.3704,-4.0273,.7134;1.1891,-3.9891,1.2192;3.1441,1.1125,-.2464;2.6648,.5825,-.9196;-.1,-1.4628,-.0985;-1.0527,-1.402,-.3419;-.1593,.3998,1.8487;-1.1171,.6085,1.8388;-.0791,-.3516,1.2085;1.3666,-.1583,-1.918;.857,-.7425,-1.3063;1.5204,-.6687,-2.7191;-.1446,2.1291,-1.6663;.2188,2.8271,-2.223;.3277,1.3132,-1.94;3.6367,1.7682,-.7537; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228895/Gau-27004.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228895/" 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/ CONF204 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 2 4 4 5 6 6 7 7 7 9 9 10 12 13 15 15 16 17 17 17 19 19 22 22 22 25 25 2 3 18 7 9 15 13 13 17 8 11 20 10 12 19 25 14 16 28 22 18 21 23 20 21 23 24 27 26 27 0.9747 0.9626 1.7484 1.853 1.0197 1.5669 0.9628 1.7486 0.9825 0.9634 0.9633 1.8053 1.0686 1.0212 1.4023 1.5573 0.9631 0.9817 0.9643 1.7975 0.9851 1.7156 1.701 0.9803 0.9904 0.9876 0.9622 1.8014 0.9639 0.9817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 8 8 11 4 4 10 5 5 6 4 4 16 15 6 6 6 18 18 21 10 10 20 16 16 16 23 23 24 12 12 26 22 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 16 17 17 17 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 27 3 18 18 8 11 20 11 20 20 10 12 12 6 14 14 16 28 28 22 18 21 23 21 23 23 20 21 21 23 24 27 24 27 27 26 27 27 25 104.4163 99.158 105.1184 114.4226 114.6692 94.9482 105.0714 112.6109 115.3893 106.5291 103.6176 105.7193 106.3474 104.3573 105.9025 97.6764 107.4535 104.8202 162.9402 106.7403 113.506 120.2885 99.2093 110.0307 105.0612 106.7803 103.4118 103.5393 105.8114 124.4475 94.9724 106.5186 101.1359 121.0171 107.4427 97.8301 105.0389 162.3568 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 9 13 9 9 1 7 17 17 1 9 13 9 9 1 7 17 17 2 4 6 10 12 18 20 21 23 2 4 6 10 12 18 20 21 23 7 15 17 19 25 17 19 19 22 7 15 17 19 25 17 19 19 22 4 5 3 22 2 12 18 2 4 4 5 3 22 2 12 18 2 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 172.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.1465 180.6866 176.0448 177.9806 173.4248 168.0417 172.4959 170.2481 185.1947 170.9962 178.0985 180.4705 190.6003 173.9078 176.7964 187.7721 185.8422 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 3 3 3 18 18 18 2 2 2 3 3 3 2 2 8 8 11 11 10 10 12 12 4 4 12 12 4 4 10 10 5 5 5 14 14 14 4 28 15 15 15 6 6 18 18 23 23 6 6 6 18 18 18 21 21 21 16 23 24 12 26 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 15 15 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 22 22 22 25 25 7 7 7 7 7 7 17 17 17 17 17 17 19 19 19 19 19 19 15 15 15 15 19 19 19 19 25 25 25 25 17 17 17 17 17 17 16 16 22 22 22 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 27 27 27 27 27 8 11 20 8 11 20 6 21 23 6 21 23 10 21 10 21 10 21 16 28 16 28 20 21 20 21 26 27 26 27 18 21 23 18 21 23 22 22 23 24 27 10 20 10 20 10 20 16 24 27 16 24 27 16 24 27 25 25 25 22 22 -136.1 -11.9 107.6159 117.2228 -118.5772 0.9387 118.2123 1.5188 -106.1247 11.2148 -105.4788 146.8778 99.0583 -6.8333 -18.1377 -124.0293 -142.1646 111.9438 73.7331 -179.4446 -35.0055 71.8168 -160.7506 -52.4632 -51.9723 56.3151 -73.6469 33.6738 176.8364 -75.8429 88.3284 -163.6537 -38.8055 -161.0117 -52.9937 71.8544 -2.9397 -113.3488 -66.2111 170.2439 36.8582 141.4789 -109.5126 -105.8728 3.1357 6.5932 115.6017 -89.4916 47.1891 174.218 143.2537 -80.0656 46.9633 39.18 175.8607 -57.1104 -39.6122 67.5978 -175.2416 6.711 117.2138 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 604.9430605123 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 23 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00112 0.00170 0.00247 0.00319 0.00446 0.00549 0.00611 0.00669 0.00917 0.01013 0.01169 0.01249 0.01454 0.01666 0.01708 0.01983 0.02014 0.02424 0.03089 0.03164 0.03331 0.03499 0.03660 0.03899 0.04086 0.04535 0.04742 0.05129 0.05236 0.05672 0.05836 0.05863 0.06007 0.06174 0.06329 0.06385 0.06553 0.06660 0.07040 0.07056 0.07299 0.07488 0.07621 0.08173 0.08367 0.08584 0.08820 0.08845 0.08991 0.09478 0.09845 0.10221 0.11242 0.12689 0.15076 0.15473 0.17202 0.19173 0.34153 0.39383 0.41017 0.44672 0.47958 0.48704 0.48946 0.49981 0.50734 0.50893 0.52284 0.54597 0.54650 0.54761 0.54793 0.54853 0.54921 0.55004 0.60357 -6.53839397e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 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 1.84993 1.82382 3.35942 3.46775 1.92235 2.99733 1.82561 3.38101 1.85491 1.82655 1.82619 3.42005 1.97786 1.92374 2.78870 2.98792 1.82575 1.85975 1.82515 3.39453 1.86050 3.35845 3.26158 1.85430 1.86390 1.86964 1.82339 3.40352 1.82520 1.85959 1.83663 1.78860 1.95147 1.99577 2.03252 1.56424 1.83997 1.99206 2.03922 1.86240 1.81875 1.85176 1.92278 1.82673 1.95455 1.70922 1.95142 1.84662 2.83324 1.86146 2.04971 2.07313 1.66195 1.89176 1.87512 1.85647 1.78216 1.81997 1.84131 2.15783 1.66167 1.85891 1.74840 2.14044 1.94848 1.71498 1.84708 2.81711 3.00449 2.99413 3.14093 3.06394 3.11394 2.96579 3.00695 2.99623 2.96884 3.17008 3.01345 3.14159 3.15846 3.33655 3.05858 3.06645 3.30448 3.23631 -2.13363 0.05955 2.13815 2.11681 -1.97319 0.10542 2.01067 -0.07460 -1.95851 0.06180 -2.02347 2.37581 1.64720 -0.19015 -0.36559 -2.20295 -2.56336 1.88248 1.39223 -2.98745 -0.51635 1.38715 -2.81115 -0.91966 -0.90022 0.99126 -1.40498 0.50246 2.95998 -1.41576 1.64922 -2.79792 -0.49189 -2.60840 -0.77235 1.53368 -0.29974 -2.31420 -0.92769 -3.06732 0.85403 2.54757 -1.84895 -1.79336 0.09330 0.12302 2.00968 -1.70733 0.65273 2.89534 2.41199 -1.51114 0.73147 0.66512 3.02518 -1.01539 -0.89897 0.96498 3.01128 0.35357 2.36720 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00003 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 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-0.00008 0.00001 -0.00000 -0.00000 -0.00031 -0.00010 -0.00005 0.00018 0.00006 -0.00001 0.00005 0.00000 -0.00038 -0.00000 0.00006 -0.00038 0.00002 -0.00002 0.00005 -0.00000 -0.00011 -0.00000 -0.00000 -0.00005 -0.00011 -0.00004 0.00001 -0.00007 -0.00003 -0.00001 -0.00009 0.00018 0.00006 -0.00003 0.00014 -0.00016 0.00002 -0.00001 0.00019 0.00026 -0.00001 -0.00000 -0.00003 0.00023 -0.00020 0.00003 -0.00010 0.00009 0.00008 0.00005 0.00001 -0.00036 0.00002 0.00004 -0.00006 -0.00011 0.00036 0.00039 0.00006 -0.00000 -0.00024 0.00019 -0.00022 0.00010 -0.00009 0.00009 0.00013 0.00018 -0.00028 0.00050 0.00024 -0.00016 -0.00020 -0.00002 -0.00020 0.00002 -0.00024 0.00033 -0.00014 -0.00046 -0.00053 -0.00037 -0.00028 -0.00035 -0.00019 0.00067 0.00039 0.00027 0.00082 0.00053 0.00041 -0.00020 -0.00028 -0.00020 -0.00028 -0.00021 -0.00029 0.00013 0.00022 0.00002 0.00011 0.00000 0.00005 0.00002 0.00007 -0.00007 0.00008 -0.00021 -0.00006 -0.00077 -0.00066 -0.00057 -0.00086 -0.00075 -0.00066 0.00016 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0.00003 0.00000 -0.00021 0.00033 -0.00000 0.00011 -0.00005 -0.00001 -0.00006 0.00007 -0.00006 0.00054 0.00007 0.00012 -0.00030 -0.00003 0.00005 -0.00016 -0.00027 0.00025 0.00008 -0.00048 -0.00060 -0.00035 -0.00025 -0.00038 -0.00013 0.00057 0.00028 0.00025 0.00074 0.00045 0.00042 -0.00025 -0.00023 -0.00029 -0.00027 -0.00040 -0.00039 0.00010 0.00024 -0.00011 0.00002 0.00003 0.00005 0.00012 0.00014 -0.00016 -0.00002 -0.00026 -0.00012 -0.00090 -0.00076 -0.00080 -0.00104 -0.00090 -0.00094 0.00027 -0.00014 -0.00013 0.00043 -0.00023 0.00004 0.00007 0.00015 0.00018 0.00013 0.00016 -0.00038 -0.00082 -0.00049 0.00004 -0.00040 -0.00007 -0.00005 -0.00049 -0.00016 0.00010 -0.00029 -0.00025 -0.00010 0.00049 1.84993 1.82382 3.35955 3.46778 1.92240 2.99694 1.82562 3.38104 1.85492 1.82655 1.82619 3.41974 1.97777 1.92369 2.78886 2.98802 1.82575 1.85979 1.82515 3.39422 1.86050 3.35861 3.26106 1.85432 1.86388 1.86972 1.82339 3.40380 1.82520 1.85958 1.83660 1.78851 1.95132 1.99587 2.03237 1.56414 1.83997 1.99194 2.03949 1.86245 1.81877 1.85193 1.92262 1.82673 1.95449 1.70925 1.95179 1.84663 2.83320 1.86145 2.04999 2.07285 1.66199 1.89174 1.87516 1.85654 1.78215 1.81998 1.84091 2.15777 1.66177 1.85882 1.74833 2.14085 1.94901 1.71502 1.84709 2.81690 3.00481 2.99413 3.14104 3.06388 3.11393 2.96573 3.00702 2.99616 2.96937 3.17015 3.01357 3.14129 3.15843 3.33659 3.05842 3.06619 3.30472 3.23639 -2.13411 0.05895 2.13780 2.11656 -1.97357 0.10528 2.01124 -0.07433 -1.95825 0.06254 -2.02302 2.37623 1.64695 -0.19038 -0.36588 -2.20321 -2.56376 1.88209 1.39234 -2.98722 -0.51646 1.38717 -2.81112 -0.91961 -0.90010 0.99141 -1.40514 0.50244 2.95973 -1.41588 1.64832 -2.79868 -0.49269 -2.60943 -0.77324 1.53275 -0.29946 -2.31434 -0.92781 -3.06688 0.85380 2.54761 -1.84888 -1.79321 0.09349 0.12315 2.00984 -1.70771 0.65190 2.89485 2.41203 -1.51154 0.73141 0.66507 3.02468 -1.01555 -0.89887 0.96469 3.01103 0.35348 2.36769 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000005 0.001729 0.000393 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.084894e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 4 4 5 6 6 7 7 7 9 9 10 12 13 15 15 16 17 17 17 19 19 22 22 22 25 25 2 3 18 7 9 15 13 13 17 8 11 20 10 12 19 25 14 16 28 22 18 21 23 20 21 23 24 27 26 27 0.9789 0.9651 1.7777 1.8351 1.0173 1.5861 0.9661 1.7892 0.9816 0.9666 0.9664 1.8098 1.0466 1.018 1.4757 1.5811 0.9661 0.9841 0.9658 1.7963 0.9845 1.7772 1.726 0.9813 0.9863 0.9894 0.9649 1.8011 0.9659 0.9841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 8 8 11 4 4 10 5 5 6 4 4 16 15 6 6 6 18 18 21 10 10 20 16 16 16 23 23 24 12 12 26 22 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 16 17 17 17 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 27 3 18 18 8 11 20 11 20 20 10 12 12 6 14 14 16 28 28 22 18 21 23 21 23 23 20 21 21 23 24 27 24 27 27 26 27 27 25 105.2312 102.4792 111.8109 114.3492 116.455 89.6245 105.4226 114.1368 116.8385 106.7076 104.2066 106.0982 110.167 104.6642 111.9874 97.9309 111.808 105.8033 162.3326 106.6537 117.4397 118.7818 95.2227 108.3901 107.4366 106.368 102.1102 104.2767 105.4992 123.6346 95.2066 106.508 100.1757 122.6382 111.64 98.2612 105.8301 161.4083 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 9 13 9 9 1 7 17 17 1 9 13 9 9 1 7 17 2 4 6 10 12 18 20 21 23 2 4 6 10 12 18 20 21 7 15 17 19 25 17 19 19 22 7 15 17 19 25 17 19 19 4 5 3 22 2 12 18 2 4 4 5 3 22 2 12 18 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 172.1443 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.5513 179.9618 175.5506 178.4158 169.9274 172.2857 171.6712 170.1017 181.6321 172.6581 179.9998 180.9662 191.17 175.2438 175.6947 189.3325 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 3 3 3 18 18 18 2 2 2 3 3 3 2 2 8 8 11 11 10 10 12 12 4 4 12 12 4 4 10 10 5 5 5 14 14 14 4 28 15 15 15 6 6 18 18 23 23 6 6 6 18 18 18 21 21 21 16 23 24 12 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 15 15 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 22 22 22 25 7 7 7 7 7 7 17 17 17 17 17 17 19 19 19 19 19 19 15 15 15 15 19 19 19 19 25 25 25 25 17 17 17 17 17 17 16 16 22 22 22 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 27 27 27 27 8 11 20 8 11 20 6 21 23 6 21 23 10 21 10 21 10 21 16 28 16 28 20 21 20 21 26 27 26 27 18 21 23 18 21 23 22 22 23 24 27 10 20 10 20 10 20 16 24 27 16 24 27 16 24 27 25 25 25 22 -122.2482 3.4118 122.5072 121.2845 -113.0555 6.0399 115.2027 -4.2745 -112.2142 3.5408 -115.9364 136.1239 94.3778 -10.8947 -20.947 -126.2195 -146.8696 107.8579 79.7691 -171.1683 -29.5847 79.478 -161.0668 -52.6927 -51.5788 56.7953 -80.4992 28.7889 169.5946 -81.1173 94.4931 -160.3091 -28.1832 -149.4501 -44.2522 87.8736 -17.1738 -132.5937 -53.1525 -175.7442 48.9326 145.9652 -105.9369 -102.752 5.3459 7.0485 115.1464 -97.8229 37.3984 165.891 138.1966 -86.5822 41.9104 38.1085 173.3298 -58.1776 -51.5074 55.2893 172.5334 20.2583 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0249801144 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:-2.7518,-1.085,-.6054;-2.8938,-.4144,.0876;-3.2069,-1.8677,-.2783;1.9007,1.8359,.3748;.5991,-4.5333,-.0731;.0635,-2.3923,.1747;-2.8735,.8137,1.475;-3.0948,1.7141,1.2133;.9915,2.2168,.6356;.4919,1.4554,1.1946;-3.4723,.6096,2.2014;.4931,2.2795,-.2535;.3704,-4.0273,.7134;1.1891,-3.9891,1.2192;3.1441,1.1125,-.2464;2.6648,.5825,-.9196;-.1,-1.4628,-.0985;-1.0527,-1.402,-.3419;-.1593,.3998,1.8487;-1.1171,.6085,1.8388;-.0791,-.3516,1.2085;1.3666,-.1583,-1.918;.857,-.7425,-1.3063;1.5204,-.6687,-2.7191;-.1446,2.1291,-1.6663;.2188,2.8271,-2.223;.3277,1.3132,-1.94;3.6367,1.7682,-.7537; 0.000000 0.974745 0.000000 0.962566 1.530964 0.000000 5.580180 5.304131 6.342704 0.000000 4.837615 5.402940 4.651125 6.516244 0.000000 3.200540 3.558850 3.343014 4.614365 2.220897 0.000000 2.819243 1.853013 3.221047 5.004787 6.560927 4.538148 0.000000 3.355664 2.416233 3.881572 5.066866 7.370888 5.283556 0.963447 0.000000 5.143440 4.724376 5.928295 1.019652 6.798550 4.724087 4.196603 4.157497 0.000000 4.496160 4.023045 5.185847 1.673765 6.122316 4.003480 3.437467 3.596119 1.068565 0.000000 3.356945 2.418990 3.515188 5.805945 6.942552 5.061678 0.963260 1.529291 4.996029 4.176580 0.000000 4.687543 4.341011 5.557768 1.604023 6.815999 4.710926 4.058277 3.917137 1.021214 1.666132 4.953654 0.000000 4.488237 4.909145 4.294679 6.068991 0.962817 1.748610 5.876861 6.724645 6.275338 5.505021 6.203291 6.381583 0.000000 5.224342 5.543424 5.105643 5.928759 1.521313 2.215402 6.295772 7.132929 6.236430 5.488995 6.621271 6.476774 0.963074 0.000000 6.302426 6.237009 7.015534 1.566939 6.195373 4.685180 6.266106 6.435633 2.575094 3.037796 7.072591 2.896573 5.918767 5.656582 0.000000 5.676213 5.736442 6.394613 1.957052 5.581707 4.100408 6.038195 6.245230 2.808774 3.154804 6.885116 2.835456 5.401919 5.258524 0.981725 0.000000 2.726096 2.989818 3.138256 3.886884 3.149249 0.982521 3.917916 4.558726 3.907623 3.246207 4.577801 3.792099 2.730782 3.127430 4.144699 3.535763 0.000000 1.748403 2.132963 2.204841 4.440695 3.550487 1.579061 3.394923 4.037175 4.269643 3.593177 4.045883 3.993768 3.167179 3.762455 4.893382 4.253440 0.985138 0.000000 3.866328 3.352929 4.353526 2.911817 5.348281 3.263063 2.770822 3.278466 2.469360 1.402260 3.338250 2.894506 4.600884 4.634325 3.976246 3.958864 2.695237 2.973762 0.000000 3.393294 2.696266 3.870503 3.571672 5.747991 3.628761 1.805299 2.350482 2.912130 1.929021 2.382898 3.124444 4.996978 5.180831 4.770774 4.681027 3.012937 2.966751 0.980329 0.000000 3.312326 3.030359 3.780451 3.065950 4.425948 2.292010 3.039288 3.655365 2.841018 1.895133 3.663767 3.063911 3.735954 3.852249 3.827530 3.595906 1.715620 2.110647 0.990418 1.548092 0.000000 4.420820 4.715899 5.150484 3.085231 4.809751 3.326873 5.516866 5.763295 3.507505 3.613456 6.401118 3.078381 4.783901 4.954705 2.751116 1.797471 2.676446 3.143901 4.102238 4.568418 3.450043 0.000000 3.692148 4.014852 4.340202 3.250127 3.994683 2.354672 4.906468 5.291485 3.542099 3.349344 5.733618 3.220736 3.886573 4.126629 3.129790 2.274541 1.700980 2.238696 3.505968 3.951416 2.711695 0.987567 0.000000 4.784648 5.237119 5.453591 3.998659 4.773364 3.669712 6.252503 6.514714 4.456405 4.570105 7.125437 3.978224 4.938020 5.161876 3.453005 2.472532 3.181758 3.579025 4.982758 5.418639 4.252632 0.962216 1.562534 0.000000 4.272516 4.135737 5.222903 2.904295 6.890544 4.886256 4.364082 4.143482 2.568486 3.007262 5.323707 1.557303 6.620374 6.894784 3.723597 3.292744 3.919396 3.879116 3.917446 3.942535 3.797778 2.753068 3.062513 3.421748 0.000000 5.171687 5.053207 6.128460 3.249587 7.677417 5.745861 5.224125 4.901760 3.023474 3.692732 6.173895 2.062586 7.458416 7.697514 3.924869 3.566541 4.797731 4.800057 4.755442 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3.73575 3.74699 3.87117 3.87134 3.88632 3.90223 3.91121 3.92583 3.93711 3.94014 3.96556 3.97113 4.96167 4.96963 4.98309 5.00043 5.00778 5.01745 5.03140 5.07971 5.19826 5.36885 5.38148 5.38725 5.40099 5.43205 5.44513 5.49186 5.52069 5.59634 5.61157 5.63057 5.65254 5.66761 5.67264 5.69202 5.70696 5.75128 5.81423 49.84937 49.86293 49.87047 49.88864 49.89782 49.91719 49.92607 49.95611 49.98452 1-A. -0.0965 0.3660 2.5456 2.5736 -20.6442 -14.5922 -61.0861 4.7366 12.7306 9.6961 11.4633 17.5153 -28.9786 4.7366 12.7306 9.6961 45.5187 1.3828 17.7395 -78.7016 -12.4481 32.7024 9.0641 21.2760 -10.7315 -11.4171 -999.7218 -455.3126 -549.2686 141.3525 30.4561 -40.4751 67.3331 80.6323 32.7994 -253.6737 -303.4486 -219.5714 33.4045 89.8978 -17.1146 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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2.750362 3.062726 3.277780 3.876007 3.233587 0.981577 4.077759 4.727496 3.900815 3.280621 4.724994 3.767553 2.770730 3.258193 4.109350 3.545403 0.000000 1.777728 2.206975 2.316617 4.361244 3.648073 1.576933 3.520685 4.170582 4.183596 3.551277 4.161460 3.885884 3.194928 3.847842 4.817804 4.221998 0.984536 0.000000 3.748593 3.248547 4.405755 2.961804 5.567521 3.368973 2.783528 3.298721 2.520425 1.475717 3.364859 2.940016 4.819141 4.927926 4.012806 4.052173 2.748753 2.958635 0.000000 3.259958 2.568910 3.881575 3.610852 5.946943 3.722252 1.809811 2.374933 2.953311 1.989156 2.405938 3.161961 5.181863 5.415551 4.805279 4.765872 3.073084 2.960096 0.981254 0.000000 3.246854 2.987068 3.879891 3.094652 4.625195 2.393689 3.106356 3.732050 2.865776 1.939415 3.726114 3.089048 3.921016 4.108782 3.845152 3.680095 1.777215 2.108637 0.986336 1.553406 0.000000 4.351528 4.748807 5.119541 3.102148 4.819465 3.336195 5.687087 5.953289 3.532030 3.670875 6.564102 3.099812 4.801911 5.174925 2.750293 1.796307 2.703272 3.143473 4.217836 4.682279 3.568979 0.000000 3.654105 4.065993 4.362039 3.251502 4.022202 2.360888 5.079763 5.480643 3.551357 3.400485 5.897020 3.217317 3.906795 4.324713 3.105980 2.270553 1.725953 2.240627 3.609102 4.053963 2.824127 0.989373 0.000000 4.777746 5.322387 5.451183 4.018020 4.715936 3.656884 6.450071 6.738328 4.486181 4.630160 7.310284 4.012560 4.890616 5.313867 3.449072 2.465322 3.210762 3.607058 5.096451 5.537032 4.370212 0.964894 1.566014 0.000000 3.923783 3.937479 4.875706 2.926922 6.856532 4.824518 4.402222 4.227444 2.588225 3.019095 5.368227 1.581139 6.589194 7.053173 3.774019 3.315300 3.865973 3.742110 3.969647 3.987123 3.831225 2.751708 3.026297 3.442925 0.000000 4.777821 4.805054 5.712710 3.367995 7.672943 5.719506 5.205103 4.907063 3.105403 3.744784 6.163884 2.135234 7.463062 7.920784 4.105339 3.694701 4.777352 4.672334 4.839250 4.864741 4.756465 3.268898 3.752201 3.834839 0.965857 0.000000 3.913165 4.116494 4.829049 2.862678 6.138263 4.259516 4.843822 4.842982 2.834137 3.190087 5.798310 1.978760 5.965322 6.426816 3.316288 2.656638 3.360805 3.382492 4.035111 4.214731 3.683772 1.801063 2.202794 2.459551 0.984054 1.555564 0.000000 6.897922 6.914016 7.764205 2.141681 7.101169 5.595627 7.064264 7.146679 3.109951 3.757936 7.910389 3.365006 6.920438 6.876581 0.965829 1.555335 4.993910 5.661589 4.880326 5.631257 4.768206 3.255889 3.815127 3.828049 4.096806 4.209311 3.681397 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= 1.81D-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 -3.79660469e-02 1.43986212e-01 1.00152463e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 1 0.000763084 0.000224398 -0.002716469 -0.000028705 0.002829795 0.002737890 -0.001847533 -0.002833199 0.000202871 -0.002333120 0.001146344 0.000655199 0.000473049 -0.002489629 -0.003022043 -0.000208702 -0.000494279 0.000248352 0.001958808 -0.001471016 -0.001375893 -0.000553030 0.003013580 -0.001308973 0.000511866 0.000532066 -0.000218656 0.001354911 0.001566657 -0.001273336 -0.001931222 -0.001117676 0.002606536 0.000778611 -0.000027813 0.002646844 -0.002399070 0.001033796 0.000777043 0.002620666 -0.000069322 0.002450033 0.001502779 -0.000611294 0.000864329 -0.001449892 -0.001278721 -0.001627267 0.001088533 0.000559337 -0.000515211 -0.000378539 -0.000255103 0.000217111 -0.000565446 -0.001384716 0.002281762 -0.001720225 0.000029768 0.000147491 0.000511671 -0.000527137 -0.000372174 0.000872561 0.002405091 0.000502877 -0.001206665 -0.001064016 0.001289611 0.000623627 -0.001359630 -0.002273946 -0.001964321 0.000324375 -0.000171045 -0.000107210 0.002069213 -0.001818244 0.001572132 -0.002054650 -0.000580173 0.002061382 0.001303783 -0.000354518 0.003022043 0.001501267 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.764076370138 -688.764076868865 -0.000000498727 -688.764076871653 -0.000000002788 -688.764076873599 -0.000000001946 -688.764076873731 -0.000000000132 -688.764076874 5 6.863462125742e+02 -2.817975153868e+03 8.414869270760e+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) PT11337.600S Tue Aug 1 12:18:28 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 -0.690400 0.400458 0.307265 0.444009 0.326685 0.496534 -0.632661 0.318573 -0.618484 0.496823 0.332630 0.439959 -0.646146 0.325356 -0.674600 0.383523 -0.903999 0.429794 -0.764127 0.408684 0.428258 -0.725280 0.395301 0.363292 -0.679907 0.331152 0.386932 0.320376 1.00000 -19.17521 -19.14910 -19.14030 -19.13805 -19.13749 -19.13268 -19.12991 -19.12791 -19.12229 -1.08094 -1.03872 -1.03110 -1.02859 -1.02553 -1.02129 -1.01552 -1.01108 -0.99948 -0.56983 -0.56881 -0.55484 -0.55004 -0.54302 -0.54136 -0.54044 -0.53899 -0.53488 -0.52966 -0.44630 -0.44253 -0.42605 -0.42015 -0.41098 -0.40687 -0.39828 -0.39296 -0.37932 -0.34355 -0.34053 -0.33817 -0.33581 -0.33362 -0.33195 -0.32777 -0.32235 0.00045 0.02732 0.03079 0.05427 0.06148 0.06930 0.07930 0.09514 0.10398 0.11618 0.11905 0.12100 0.12853 0.13128 0.13764 0.14023 0.15002 0.15588 0.16401 0.16695 0.17086 0.17684 0.17923 0.19247 0.19611 0.20020 0.20312 0.21293 0.21854 0.22957 0.23007 0.23812 0.24497 0.25486 0.25620 0.26474 0.27304 0.27400 0.27840 0.28041 0.28162 0.28996 0.29635 0.30441 0.30824 0.32281 0.34479 0.35364 0.38052 0.40403 0.42676 0.42983 0.44277 0.45663 0.48079 0.48406 0.49125 0.50996 0.51529 0.52209 0.52814 0.53144 0.54110 0.55100 0.56643 0.58173 0.58543 0.60972 0.62136 0.63525 0.66201 0.66709 0.67114 0.70101 0.91861 0.92945 0.93798 0.93916 0.94605 0.95125 0.96537 0.96885 0.98098 1.00882 1.01183 1.01863 1.02753 1.04251 1.05209 1.05614 1.05825 1.07661 1.08222 1.08834 1.09828 1.10042 1.10860 1.12511 1.13662 1.15039 1.15466 1.18906 1.20316 1.23315 1.24648 1.25103 1.26105 1.27417 1.28880 1.29411 1.30192 1.30758 1.32119 1.34021 1.35782 1.36029 1.38078 1.39021 1.40150 1.41852 1.43192 1.43942 1.45646 1.47785 1.51756 1.54061 1.55500 1.56977 1.58739 1.58849 1.60326 1.61126 1.61866 1.63554 1.64059 1.65820 1.66322 1.68759 1.70435 1.71448 1.72221 1.73730 1.78897 1.81439 1.82787 1.84913 1.88605 1.96920 1.97163 2.00902 2.01285 2.03605 2.05127 2.08897 2.10004 2.20638 2.21039 2.22441 2.23840 2.26651 2.28747 2.30597 2.31958 2.35261 2.36994 2.40574 2.46435 2.53609 2.55279 2.56466 2.56584 2.57705 2.59160 2.60309 2.65774 2.67839 2.69769 2.71223 2.73611 2.75305 2.77662 2.79197 2.80731 2.82029 2.88109 2.90813 3.06811 3.07897 3.08846 3.09512 3.10067 3.10644 3.11842 3.11958 3.12590 3.13793 3.14283 3.15747 3.16089 3.16602 3.17979 3.18909 3.26862 3.28844 3.29622 3.30276 3.30847 3.31186 3.31879 3.32844 3.33631 3.35402 3.47225 3.66485 3.66932 3.67183 3.68264 3.71595 3.72526 3.72763 3.74287 3.85522 3.86379 3.87263 3.89357 3.90501 3.92021 3.92031 3.93713 3.95832 3.96917 4.96175 4.96739 4.97462 4.99614 5.00363 5.01236 5.02991 5.08498 5.17935 5.36771 5.37750 5.38684 5.39308 5.43163 5.44007 5.49133 5.51130 5.59022 5.60217 5.62099 5.65042 5.66276 5.66774 5.67877 5.71650 5.73250 5.74948 49.84493 49.85712 49.86362 49.88177 49.89500 49.90730 49.92294 49.95066 49.97525 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 -0.720074 0.408492 0.324314 0.452144 0.327130 0.496575 -0.646255 0.322551 -0.580388 0.482635 0.336389 0.443977 -0.652991 0.326192 -0.701511 0.392195 -0.878312 0.415309 -0.769392 0.419004 0.406887 -0.719384 0.390548 0.362429 -0.696861 0.343220 0.384143 0.331037 1.00000 -5.05244150e-02 1.26937986e-01 1.07019178e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1284 0.3226 2.7202 2.7422 -18.8120 -9.0506 -59.4151 5.0852 11.0159 6.7940 10.2806 20.0420 -30.3225 5.0852 11.0159 6.7940 44.8386 -3.8136 22.4236 -85.7476 1.7965 27.1656 2.6987 21.2216 -8.9219 -1.8526 -1006.0978 -422.6287 -551.1261 151.3988 9.4581 -51.3983 63.4004 72.9648 13.3085 -187.5185 -250.9823 -224.5533 -18.9147 102.6766 -28.9340 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.7640769 9.574E-9 1.12E-5 4.8322132,6.9255739,-11.7577871,-4.6121704,-19.2406926,-2.229737 C01 [X(H19O9)] -0.3154364 -0.1591892 -1.0193798 -0.000003405 0.000005612 0.000001656 -0.000002151 -0.000002864 0.000019134 0.000007380 -0.000015841 0.000006467 0.000009241 -0.000006236 -0.000003461 0.000010481 -0.000000873 -0.000020695 0.000012271 -0.000000978 -0.000018603 0.000010556 -0.000008340 0.000011522 0.000002393 -0.000002102 0.000019203 -0.000015345 0.000001192 -0.000006042 0.000007148 -0.000007438 0.000006244 -0.000005767 -0.000019138 0.000008184 -0.000003621 -0.000003857 0.000006736 0.000002103 -0.000003466 -0.000003009 0.000020544 -0.000000198 -0.000010977 -0.000012176 0.000025161 -0.000006236 0.000001323 -0.000002975 -0.000004536 0.000007547 0.000015531 -0.000003835 -0.000001495 -0.000011001 -0.000004201 0.000002709 -0.000002689 0.000006247 0.000003301 -0.000006852 -0.000000270 0.000008896 0.000000982 -0.000003854 -0.000000121 0.000024947 -0.000024567 -0.000017781 -0.000024036 0.000025768 0.000001138 -0.000002146 -0.000005261 -0.000001035 0.000008332 0.000007148 -0.000019688 0.000003464 -0.000002580 -0.000023486 0.000028924 0.000006256 -0.000000957 0.000006887 -0.000006439 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:-2.6382,-.8951,-.5862;-2.8226,-.2945,.1646;-3.2525,-1.6316,-.4785;1.8354,1.9055,.3364;.7054,-4.6331,-.2063;.1329,-2.4304,.1764;-2.9153,.8743,1.5762;-3.1408,1.781,1.3287;.9108,2.2578,.5727;.4554,1.5298,1.1711;-3.5268,.6424,2.2877;.4074,2.2513,-.312;.3876,-4.1566,.5717;1.0815,-4.2777,1.233;3.1261,1.1691,-.2183;2.6886,.6423,-.9251;-.0075,-1.4834,-.0406;-.9574,-1.3869,-.2809;-.1885,.4338,1.9208;-1.1534,.6106,1.8948;-.0653,-.333,1.3128;1.4438,-.1889,-1.9183;.9455,-.7666,-1.2884;1.6501,-.7349,-2.6866;-.233,1.9851,-1.733;-.0298,2.6963,-2.3541;.3308,1.2247,-2.0019;3.7194,1.7796,-.6744; Gaussian 16 GINC-CIBELES2-141 LAMSABHI Optimization basicity/ CONF204 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:-2.6382,-.8951,-.5862;-2.8226,-.2945,.1646;-3.2525,-1.6316,-.4785;1.8354,1.9055,.3364;.7054,-4.6331,-.2063;.1329,-2.4304,.1764;-2.9153,.8743,1.5762;-3.1408,1.781,1.3287;.9108,2.2578,.5727;.4554,1.5298,1.1711;-3.5268,.6424,2.2877;.4074,2.2513,-.312;.3876,-4.1566,.5717;1.0815,-4.2777,1.233;3.1261,1.1691,-.2183;2.6886,.6423,-.9251;-.0075,-1.4834,-.0406;-.9574,-1.3869,-.2809;-.1885,.4338,1.9208;-1.1534,.6106,1.8948;-.0653,-.333,1.3128;1.4438,-.1889,-1.9183;.9455,-.7666,-1.2884;1.6501,-.7349,-2.6866;-.233,1.9851,-1.733;-.0298,2.6963,-2.3541;.3308,1.2247,-2.0019;3.7194,1.7796,-.6744; Optimization basicity/ CONF204 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/CONF204/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 2 4 4 5 6 6 7 7 7 9 9 10 12 13 15 15 16 17 17 17 19 19 22 22 22 25 25 2 3 18 7 9 15 13 13 17 8 11 20 10 12 19 25 14 16 28 22 18 21 23 20 21 23 24 27 26 27 0.9789 0.9651 1.7777 1.8351 1.0173 1.5861 0.9661 1.7892 0.9816 0.9666 0.9664 1.8098 1.0466 1.018 1.4757 1.5811 0.9661 0.9841 0.9658 1.7963 0.9845 1.7772 1.726 0.9813 0.9863 0.9894 0.9649 1.8011 0.9659 0.9841 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 8 8 11 4 4 10 5 5 6 4 4 16 15 6 6 6 18 18 21 10 10 20 16 16 16 23 23 24 12 12 26 22 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 16 17 17 17 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 27 3 18 18 8 11 20 11 20 20 10 12 12 6 14 14 16 28 28 22 18 21 23 21 23 23 20 21 21 23 24 27 24 27 27 26 27 27 25 105.2312 102.4792 111.8109 114.3492 116.455 89.6245 105.4226 114.1368 116.8385 106.7076 104.2066 106.0982 110.167 104.6642 111.9874 97.9309 111.808 105.8033 162.3326 106.6537 117.4397 118.7818 95.2227 108.3901 107.4366 106.368 102.1102 104.2767 105.4992 123.6346 95.2066 106.508 100.1757 122.6382 111.64 98.2612 105.8301 161.4083 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 9 13 9 9 1 7 17 17 1 9 13 9 9 1 7 17 17 2 4 6 10 12 18 20 21 23 2 4 6 10 12 18 20 21 23 7 15 17 19 25 17 19 19 22 7 15 17 19 25 17 19 19 22 4 5 3 22 2 12 18 2 4 4 5 3 22 2 12 18 2 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 172.1443 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.5513 179.9618 175.5506 178.4158 169.9274 172.2857 171.6712 170.1017 181.6321 172.6581 179.9998 180.9662 191.17 175.2438 175.6947 189.3325 185.4269 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 3 3 3 18 18 18 2 2 2 3 3 3 2 2 8 8 11 11 10 10 12 12 4 4 12 12 4 4 10 10 5 5 5 14 14 14 4 28 15 15 15 6 6 18 18 23 23 6 6 6 18 18 18 21 21 21 16 23 24 12 26 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 15 15 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 22 22 22 25 25 7 7 7 7 7 7 17 17 17 17 17 17 19 19 19 19 19 19 15 15 15 15 19 19 19 19 25 25 25 25 17 17 17 17 17 17 16 16 22 22 22 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 27 27 27 27 27 8 11 20 8 11 20 6 21 23 6 21 23 10 21 10 21 10 21 16 28 16 28 20 21 20 21 26 27 26 27 18 21 23 18 21 23 22 22 23 24 27 10 20 10 20 10 20 16 24 27 16 24 27 16 24 27 25 25 25 22 22 -122.2482 3.4118 122.5072 121.2845 -113.0555 6.0399 115.2027 -4.2745 -112.2142 3.5408 -115.9364 136.1239 94.3778 -10.8947 -20.947 -126.2195 -146.8696 107.8579 79.7691 -171.1683 -29.5847 79.478 -161.0668 -52.6927 -51.5788 56.7953 -80.4992 28.7889 169.5946 -81.1173 94.4931 -160.3091 -28.1832 -149.4501 -44.2522 87.8736 -17.1738 -132.5937 -53.1525 -175.7442 48.9326 145.9652 -105.9369 -102.752 5.3459 7.0485 115.1464 -97.8229 37.3984 165.891 138.1966 -86.5822 41.9104 38.1085 173.3298 -58.1776 -51.5074 55.2893 172.5334 20.2583 135.6305 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00030 0.00036 0.00039 0.00075 0.00089 0.00136 0.00155 0.00174 0.00233 0.00266 0.00313 0.00346 0.00372 0.00409 0.00450 0.00495 0.00597 0.00649 0.00695 0.00782 0.00811 0.00880 0.00951 0.00993 0.01011 0.01026 0.01136 0.01194 0.01232 0.01247 0.01331 0.01397 0.01463 0.01485 0.01495 0.01536 0.01604 0.01657 0.01782 0.01839 0.01886 0.02040 0.02189 0.02351 0.02659 0.02891 0.03040 0.03256 0.03599 0.03880 0.05162 0.05250 0.05342 0.05626 0.05872 0.06252 0.06300 0.06634 0.07521 0.30537 0.33161 0.33800 0.39829 0.42704 0.43273 0.43587 0.44810 0.46428 0.46745 0.46917 0.52204 0.52242 0.52439 0.52467 0.52519 0.52562 0.52670 0.52837 Angle between quadratic step and forces= 69.98 degrees. 1 2 3 0.00232354 0.00000392 0.00000000 0.00000349 0.00000046 0.00000046 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 1.84993 1.82382 3.35942 3.46775 1.92235 2.99733 1.82561 3.38101 1.85491 1.82655 1.82619 3.42005 1.97786 1.92374 2.78870 2.98792 1.82575 1.85975 1.82515 3.39453 1.86050 3.35845 3.26158 1.85430 1.86390 1.86964 1.82339 3.40352 1.82520 1.85959 1.83663 1.78860 1.95147 1.99577 2.03252 1.56424 1.83997 1.99206 2.03922 1.86240 1.81875 1.85176 1.92278 1.82673 1.95455 1.70922 1.95142 1.84662 2.83324 1.86146 2.04971 2.07313 1.66195 1.89176 1.87512 1.85647 1.78216 1.81997 1.84131 2.15783 1.66167 1.85891 1.74840 2.14044 1.94848 1.71498 1.84708 2.81711 3.00449 2.99413 3.14093 3.06394 3.11394 2.96579 3.00695 2.99623 2.96884 3.17008 3.01345 3.14159 3.15846 3.33655 3.05858 3.06645 3.30448 3.23631 -2.13363 0.05955 2.13815 2.11681 -1.97319 0.10542 2.01067 -0.07460 -1.95851 0.06180 -2.02347 2.37581 1.64720 -0.19015 -0.36559 -2.20295 -2.56336 1.88248 1.39223 -2.98745 -0.51635 1.38715 -2.81115 -0.91966 -0.90022 0.99126 -1.40498 0.50246 2.95998 -1.41576 1.64922 -2.79792 -0.49189 -2.60840 -0.77235 1.53368 -0.29974 -2.31420 -0.92769 -3.06732 0.85403 2.54757 -1.84895 -1.79336 0.09330 0.12302 2.00968 -1.70733 0.65273 2.89534 2.41199 -1.51114 0.73147 0.66512 3.02518 -1.01539 -0.89897 0.96498 3.01128 0.35357 2.36720 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00003 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 -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 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 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 0.00004 0.00002 0.00024 -0.00009 0.00020 -0.00114 0.00002 0.00040 -0.00000 0.00002 0.00001 0.00033 -0.00017 -0.00010 0.00059 0.00028 0.00002 0.00007 -0.00000 -0.00038 0.00001 0.00016 -0.00108 -0.00003 -0.00003 0.00016 0.00001 0.00228 -0.00000 -0.00018 -0.00000 0.00017 -0.00176 0.00098 -0.00276 -0.00045 -0.00005 -0.00145 0.00371 0.00011 0.00017 0.00009 -0.00036 -0.00003 -0.00076 0.00006 0.00052 0.00009 -0.00016 0.00014 0.00093 -0.00118 0.00010 -0.00024 0.00042 -0.00044 -0.00043 0.00003 -0.00067 -0.00206 0.00065 -0.00011 -0.00036 0.00249 0.00119 0.00016 0.00004 -0.00125 0.00097 0.00017 0.00050 -0.00002 -0.00016 -0.00045 0.00041 -0.00022 0.00060 0.00065 0.00050 -0.00049 0.00037 -0.00017 -0.00005 -0.00184 0.00016 0.00016 -0.00577 -0.00764 -0.00420 -0.00370 -0.00557 -0.00214 0.00344 0.00234 0.00195 0.00407 0.00296 0.00257 0.00036 0.00109 -0.00026 0.00048 -0.00205 -0.00132 0.00008 0.00041 -0.00020 0.00013 0.00063 0.00033 0.00088 0.00058 -0.00134 -0.00086 -0.00157 -0.00109 -0.00137 -0.00068 -0.00065 -0.00216 -0.00147 -0.00144 0.00180 0.00119 -0.00158 0.00077 -0.00185 -0.00048 -0.00109 0.00005 -0.00056 -0.00013 -0.00073 -0.00083 -0.00404 -0.00141 0.00032 -0.00289 -0.00026 0.00009 -0.00312 -0.00050 -0.00018 -0.00077 0.00012 0.00077 0.00212 0.00004 0.00002 0.00024 -0.00009 0.00020 -0.00114 0.00002 0.00040 -0.00000 0.00002 0.00001 0.00033 -0.00017 -0.00010 0.00059 0.00028 0.00002 0.00007 -0.00000 -0.00038 0.00001 0.00016 -0.00108 -0.00003 -0.00003 0.00016 0.00001 0.00228 -0.00000 -0.00018 -0.00001 0.00017 -0.00176 0.00097 -0.00276 -0.00045 -0.00005 -0.00145 0.00371 0.00011 0.00017 0.00009 -0.00036 -0.00003 -0.00076 0.00006 0.00052 0.00009 -0.00016 0.00014 0.00093 -0.00118 0.00010 -0.00024 0.00042 -0.00044 -0.00043 0.00003 -0.00067 -0.00206 0.00065 -0.00011 -0.00036 0.00249 0.00119 0.00016 0.00004 -0.00125 0.00097 0.00017 0.00050 -0.00002 -0.00016 -0.00045 0.00041 -0.00022 0.00060 0.00065 0.00050 -0.00049 0.00037 -0.00017 -0.00005 -0.00184 0.00016 0.00016 -0.00577 -0.00764 -0.00420 -0.00370 -0.00557 -0.00214 0.00344 0.00234 0.00195 0.00407 0.00296 0.00257 0.00036 0.00109 -0.00026 0.00048 -0.00205 -0.00132 0.00008 0.00041 -0.00020 0.00013 0.00063 0.00033 0.00088 0.00058 -0.00134 -0.00086 -0.00157 -0.00109 -0.00137 -0.00068 -0.00065 -0.00216 -0.00147 -0.00144 0.00180 0.00119 -0.00158 0.00077 -0.00185 -0.00048 -0.00109 0.00005 -0.00056 -0.00013 -0.00073 -0.00082 -0.00404 -0.00141 0.00032 -0.00289 -0.00026 0.00009 -0.00312 -0.00050 -0.00018 -0.00078 0.00012 0.00077 0.00212 1.84996 1.82384 3.35965 3.46765 1.92255 2.99618 1.82563 3.38141 1.85491 1.82657 1.82620 3.42038 1.97768 1.92363 2.78929 2.98820 1.82576 1.85982 1.82515 3.39414 1.86052 3.35861 3.26050 1.85427 1.86388 1.86980 1.82340 3.40579 1.82520 1.85941 1.83663 1.78877 1.94971 1.99675 2.02976 1.56379 1.83992 1.99061 2.04292 1.86251 1.81892 1.85185 1.92241 1.82670 1.95379 1.70927 1.95194 1.84671 2.83308 1.86160 2.05064 2.07195 1.66205 1.89153 1.87554 1.85603 1.78173 1.82000 1.84064 2.15577 1.66232 1.85880 1.74804 2.14294 1.94968 1.71514 1.84713 2.81586 3.00546 2.99430 3.14143 3.06392 3.11378 2.96534 3.00736 2.99601 2.96943 3.17073 3.01395 3.14110 3.15883 3.33638 3.05853 3.06461 3.30464 3.23647 -2.13940 0.05191 2.13395 2.11311 -1.97877 0.10328 2.01411 -0.07226 -1.95656 0.06587 -2.02051 2.37838 1.64756 -0.18906 -0.36585 -2.20247 -2.56541 1.88116 1.39232 -2.98704 -0.51655 1.38728 -2.81052 -0.91933 -0.89934 0.99185 -1.40631 0.50160 2.95842 -1.41685 1.64785 -2.79860 -0.49254 -2.61056 -0.77382 1.53224 -0.29794 -2.31301 -0.92926 -3.06654 0.85218 2.54709 -1.85003 -1.79331 0.09275 0.12289 2.00895 -1.70816 0.64869 2.89393 2.41231 -1.51403 0.73121 0.66521 3.02206 -1.01589 -0.89915 0.96421 3.01139 0.35434 2.36932 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000005 0.009621 0.002324 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.924551e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 601.3900261660 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) -0.0245567614 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.978939 0.000000 0.965123 1.544735 0.000000 5.358000 5.154308 6.250017 0.000000 5.029598 5.604234 4.974742 6.657682 0.000000 3.258481 3.646489 3.539474 4.660910 2.307847 0.000000 2.807744 1.835052 3.258077 5.016964 6.827734 4.708694 0.000000 3.328791 2.400885 3.863206 5.075771 7.634807 5.457183 0.966567 0.000000 4.886694 4.540878 5.793655 1.017262 6.937831 4.768783 4.190517 4.149097 0.000000 4.305694 3.884155 5.144397 1.656033 6.319948 4.095973 3.457643 3.608420 1.046636 0.000000 3.378261 2.425148 3.591401 5.844343 7.208501 5.224281 0.966379 1.537838 5.024258 4.229884 0.000000 4.387598 4.140215 5.338560 1.606063 6.891716 4.715137 4.062245 3.937384 1.017998 1.650044 4.982447 0.000000 4.597184 5.038551 4.552934 6.237035 0.966072 1.789154 6.101496 6.948258 6.435706 5.718366 6.426357 6.468649 0.000000 5.346767 5.678835 5.358615 6.293152 1.529475 2.329994 6.529560 7.385464 6.570948 5.841506 6.823235 6.743126 0.966143 0.000000 6.133790 6.138033 6.971249 1.586117 6.286898 4.697977 6.309145 6.483970 2.591962 3.032048 7.128675 2.927708 6.040372 5.996114 0.000000 5.554573 5.695446 6.377064 1.978649 5.681484 4.145597 6.141164 6.352837 2.830869 3.188934 6.996643 2.858143 5.528479 5.607653 0.984138 0.000000 2.750362 3.062726 3.277780 3.876007 3.233587 0.981577 4.077759 4.727496 3.900815 3.280621 4.724994 3.767553 2.770730 3.258193 4.109350 3.545403 0.000000 1.777728 2.206975 2.316617 4.361244 3.648073 1.576933 3.520685 4.170582 4.183596 3.551277 4.161460 3.885884 3.194928 3.847842 4.817804 4.221998 0.984536 0.000000 3.748593 3.248547 4.405755 2.961804 5.567521 3.368973 2.783528 3.298721 2.520425 1.475717 3.364859 2.940016 4.819141 4.927926 4.012806 4.052173 2.748753 2.958635 0.000000 3.259958 2.568910 3.881575 3.610852 5.946943 3.722252 1.809811 2.374933 2.953311 1.989156 2.405938 3.161961 5.181863 5.415551 4.805279 4.765872 3.073084 2.960096 0.981254 0.000000 3.246854 2.987068 3.879891 3.094652 4.625195 2.393689 3.106356 3.732050 2.865776 1.939415 3.726114 3.089048 3.921016 4.108782 3.845152 3.680095 1.777215 2.108637 0.986336 1.553406 0.000000 4.351528 4.748807 5.119541 3.102148 4.819465 3.336195 5.687087 5.953289 3.532030 3.670875 6.564102 3.099812 4.801911 5.174925 2.750293 1.796307 2.703272 3.143473 4.217836 4.682279 3.568979 0.000000 3.654105 4.065993 4.362039 3.251502 4.022202 2.360888 5.079763 5.480643 3.551357 3.400485 5.897020 3.217317 3.906795 4.324713 3.105980 2.270553 1.725953 2.240627 3.609102 4.053963 2.824127 0.989373 0.000000 4.777746 5.322387 5.451183 4.018020 4.715936 3.656884 6.450071 6.738328 4.486181 4.630160 7.310284 4.012560 4.890616 5.313867 3.449072 2.465322 3.210762 3.607058 5.096451 5.537032 4.370212 0.964894 1.566014 0.000000 3.923783 3.937479 4.875706 2.926922 6.856532 4.824518 4.402222 4.227444 2.588225 3.019095 5.368227 1.581139 6.589194 7.053173 3.774019 3.315300 3.865973 3.742110 3.969647 3.987123 3.831225 2.751708 3.026297 3.442925 0.000000 4.777821 4.805054 5.712710 3.367995 7.672943 5.719506 5.205103 4.907063 3.105403 3.744784 6.163884 2.135234 7.463062 7.920784 4.105339 3.694701 4.777352 4.672334 4.839250 4.864741 4.756465 3.268898 3.752201 3.834839 0.965857 0.000000 3.913165 4.116494 4.829049 2.862678 6.138263 4.259516 4.843822 4.842982 2.834137 3.190087 5.798310 1.978760 5.965322 6.426816 3.316288 2.656638 3.360805 3.382492 4.035111 4.214731 3.683772 1.801063 2.202794 2.459551 0.984054 1.555564 0.000000 6.897922 6.914016 7.764205 2.141681 7.101169 5.595627 7.064264 7.146679 3.109951 3.757936 7.910389 3.365006 6.920438 6.876581 0.965829 1.555335 4.993910 5.661589 4.880326 5.631257 4.768206 3.255889 3.815127 3.828049 4.096806 4.209311 3.681397 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:-2.1223,-1.1126,1.4908;-1.9848,-1.823,.8315;-3.0767,-1.0767,1.6295;2.4875,-.0624,-1.0301;-2.9207,3.6534,.0965;-1.7408,1.6839,-.1376;-1.5396,-3.0067,-.4983;-.9432,-3.7141,-.2188;2.1151,-1.0048,-.9409;1.1388,-.9794,-1.3174;-2.2738,-3.4503,-.9433;2.0266,-1.1444,.0636;-2.9649,2.9259,-.5376;-2.7954,3.3379,-1.3949;2.884,1.4705,-.9357;2.4047,1.6837,-.103;-1.0696,1.0021,.0821;-1.5244,.3265,.6353;-.266,-.8758,-1.7573;-.7259,-1.6666,-1.4024;-.6015,-.1309,-1.2046;1.2735,1.6011,1.2899;.374,1.4883,.8936;1.1945,2.2946,1.9561;1.799,-1.0788,1.6269;2.6124,-1.2651,2.1134;1.6537,-.109,1.7081;3.8219,1.5869,-.7365; 0.6884987 0.5914098 0.4372149 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= 1.81D-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 -688.764076873758 -688.764076874 1 6.863462438388e+02 -2.817975151820e+03 8.414868937629e+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. 8534 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818843. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.38D-14 1.15D-09 XBig12= 3.63D+01 1.18D+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= 1.10D+00 1.41D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.04D-02 1.06D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.46D-05 4.52D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 3.75D-08 2.29D-05. 49 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 4.15D-11 4.39D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 2.49D-14 2.32D-08. 1 vectors produced by pass 7 Test12= 1.38D-14 1.15D-09 XBig12= 2.82D-17 1.15D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 473 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 94.823 0.626 97.350 0.066 0.095 93.190 88.944 0.175 90.859 0.381 0.798 87.063 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4388.700S Tue Aug 1 12:27:40 2023 -19.17521 -19.14910 -19.14030 -19.13805 -19.13749 -19.13268 -19.12992 -19.12791 -19.12229 -1.08094 -1.03872 -1.03110 -1.02859 -1.02553 -1.02129 -1.01552 -1.01108 -0.99948 -0.56983 -0.56881 -0.55484 -0.55004 -0.54302 -0.54136 -0.54044 -0.53899 -0.53488 -0.52966 -0.44630 -0.44253 -0.42605 -0.42015 -0.41098 -0.40687 -0.39828 -0.39296 -0.37932 -0.34355 -0.34053 -0.33817 -0.33581 -0.33362 -0.33196 -0.32777 -0.32235 0.00045 0.02732 0.03079 0.05427 0.06148 0.06930 0.07930 0.09514 0.10398 0.11618 0.11905 0.12100 0.12853 0.13128 0.13764 0.14023 0.15002 0.15588 0.16401 0.16695 0.17086 0.17684 0.17923 0.19247 0.19611 0.20020 0.20312 0.21293 0.21854 0.22957 0.23007 0.23812 0.24497 0.25486 0.25620 0.26474 0.27304 0.27400 0.27840 0.28041 0.28162 0.28996 0.29635 0.30441 0.30824 0.32281 0.34479 0.35364 0.38052 0.40403 0.42676 0.42983 0.44277 0.45663 0.48079 0.48406 0.49125 0.50996 0.51529 0.52209 0.52814 0.53144 0.54110 0.55100 0.56643 0.58173 0.58543 0.60972 0.62136 0.63525 0.66201 0.66709 0.67114 0.70101 0.91861 0.92945 0.93798 0.93916 0.94605 0.95125 0.96537 0.96885 0.98098 1.00882 1.01183 1.01863 1.02753 1.04251 1.05209 1.05614 1.05825 1.07661 1.08222 1.08834 1.09828 1.10042 1.10860 1.12511 1.13662 1.15039 1.15466 1.18906 1.20316 1.23315 1.24648 1.25103 1.26105 1.27417 1.28880 1.29411 1.30192 1.30758 1.32119 1.34021 1.35782 1.36029 1.38078 1.39021 1.40150 1.41852 1.43192 1.43942 1.45646 1.47785 1.51756 1.54061 1.55500 1.56977 1.58739 1.58849 1.60326 1.61126 1.61866 1.63554 1.64059 1.65820 1.66322 1.68759 1.70435 1.71448 1.72221 1.73730 1.78897 1.81439 1.82787 1.84913 1.88605 1.96920 1.97163 2.00902 2.01285 2.03605 2.05127 2.08897 2.10004 2.20638 2.21039 2.22441 2.23840 2.26651 2.28747 2.30597 2.31958 2.35261 2.36994 2.40574 2.46435 2.53609 2.55279 2.56466 2.56584 2.57705 2.59160 2.60309 2.65774 2.67839 2.69769 2.71223 2.73611 2.75305 2.77662 2.79197 2.80731 2.82029 2.88109 2.90813 3.06811 3.07897 3.08846 3.09512 3.10067 3.10644 3.11842 3.11958 3.12590 3.13793 3.14283 3.15747 3.16089 3.16602 3.17978 3.18909 3.26862 3.28844 3.29622 3.30276 3.30847 3.31186 3.31879 3.32844 3.33631 3.35402 3.47225 3.66485 3.66932 3.67183 3.68264 3.71595 3.72526 3.72763 3.74287 3.85522 3.86379 3.87263 3.89357 3.90501 3.92021 3.92031 3.93713 3.95832 3.96917 4.96175 4.96739 4.97462 4.99614 5.00363 5.01236 5.02991 5.08498 5.17935 5.36771 5.37750 5.38684 5.39308 5.43163 5.44007 5.49133 5.51130 5.59022 5.60217 5.62099 5.65042 5.66276 5.66774 5.67877 5.71650 5.73251 5.74948 49.84492 49.85712 49.86362 49.88177 49.89500 49.90730 49.92294 49.95066 49.97525 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 -0.720074 0.408492 0.324314 0.452144 0.327130 0.496574 -0.646255 0.322551 -0.580388 0.482635 0.336388 0.443978 -0.652992 0.326192 -0.701512 0.392195 -0.878311 0.415308 -0.769394 0.419004 0.406888 -0.719385 0.390549 0.362429 -0.696862 0.343220 0.384144 0.331037 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 0.012732 0.012685 0.798369 0.000330 0.021720 0.033571 0.056498 0.033593 0.030502 1.00000 -5.05245998e-02 1.26938903e-01 1.07019370e+00 9.48231375e+01 6.26322714e-01 9.73495324e+01 6.56331490e-02 9.52932830e-02 9.31897368e+01 -6.9709 -3.8777 -0.0011 -0.0007 0.0010 13.9627 24.4420 26.8336 31.5207 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 23.1309 26.3479 31.3220 43.0636 48.9890 60.7544 67.5384 77.3938 89.3720 121.3717 153.7531 154.6866 176.0363 180.2835 203.6350 208.3791 223.2253 227.5044 233.7942 240.1034 251.2955 257.0957 268.6716 274.0267 280.1191 281.8894 294.6213 303.3130 331.7928 344.9623 365.8720 429.3348 441.2851 457.3298 511.2335 561.7685 636.3407 637.5275 647.7793 705.6421 742.3678 765.4211 782.7490 813.3518 869.4123 900.4960 974.7412 1037.7074 1424.6133 1590.3952 1590.9033 1598.7518 1614.3675 1618.1503 1621.6756 1635.1556 1663.1774 1744.3742 1749.2733 2242.1883 2727.0817 2877.0049 3283.3173 3355.4781 3413.3974 3423.2699 3450.1297 3475.2527 3485.9020 3530.7887 3774.5984 3776.1918 3820.8851 3821.6687 3830.6838 3835.2010 3855.0901 3855.4780 4.4194 5.2848 5.1305 4.8655 5.1191 5.1702 5.4673 5.0281 5.5641 6.6574 1.1516 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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 -688.7640769 8.623E-9 1.122E-5 0.2311048 0.254739 -688.5093379 -688.5083937 -688.5866432 4.8322156,6.9255773,-11.7577929,-4.6121695,-19.240698,-2.2297437 C01 [X(H19O9)] -0.3154365 -0.15919 -1.0193817 -0.9935244 0.1563821 -0.1295819 0.1598743 -0.9075356 -0.1186674 -0.1450641 -0.1413535 -0.8873487 0.373803 -0.0449689 0.0132927 -0.0666968 0.6399058 0.2665477 -0.0000332 0.2516012 0.6588952 0.3437178 -0.0629829 0.0472206 -0.0289068 0.3764928 -0.0034348 0.0800129 0.0290394 0.3821463 1.29531 -0.3338415 -0.3070207 -0.334567 0.5188793 0.1456379 -0.2885996 0.1437037 0.4729258 0.3567793 0.0752859 0.034606 0.0559632 0.3912333 -0.0365731 0.0024455 -0.0145412 0.3867669 0.3794285 -0.1964572 0.0410185 -0.1449786 0.9559385 -0.1285278 0.0323703 -0.1440332 0.4280249 -0.9210714 -0.0319714 -0.0768444 -0.0215235 -0.7855755 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0.000007203 -0.000019669 0.000003519 -0.000002616 -0.000023426 0.000028877 0.000006260 -0.000000930 0.000006934 -0.000006463 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:-2.6382,-.8951,-.5862;-2.8226,-.2945,.1646;-3.2525,-1.6316,-.4785;1.8354,1.9055,.3364;.7054,-4.6331,-.2063;.1329,-2.4304,.1764;-2.9153,.8743,1.5762;-3.1408,1.781,1.3287;.9108,2.2578,.5727;.4554,1.5298,1.1711;-3.5268,.6424,2.2877;.4074,2.2513,-.312;.3876,-4.1566,.5717;1.0815,-4.2777,1.233;3.1261,1.1691,-.2183;2.6886,.6423,-.9251;-.0075,-1.4834,-.0406;-.9574,-1.3869,-.2809;-.1885,.4338,1.9208;-1.1534,.6106,1.8948;-.0653,-.333,1.3128;1.4438,-.1889,-1.9183;.9455,-.7666,-1.2884;1.6501,-.7349,-2.6866;-.233,1.9851,-1.733;-.0298,2.6963,-2.3541;.3308,1.2247,-2.0019;3.7194,1.7796,-.6744; 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:-2.6382,-.8951,-.5862;-2.8226,-.2945,.1646;-3.2525,-1.6316,-.4785;1.8354,1.9055,.3364;.7054,-4.6331,-.2063;.1329,-2.4304,.1764;-2.9153,.8743,1.5762;-3.1408,1.781,1.3287;.9108,2.2578,.5727;.4554,1.5298,1.1711;-3.5268,.6424,2.2877;.4074,2.2513,-.312;.3876,-4.1566,.5717;1.0815,-4.2777,1.233;3.1261,1.1691,-.2183;2.6886,.6423,-.9251;-.0075,-1.4834,-.0406;-.9574,-1.3869,-.2809;-.1885,.4338,1.9208;-1.1534,.6106,1.8948;-.0653,-.333,1.3128;1.4438,-.1889,-1.9183;.9455,-.7666,-1.2884;1.6501,-.7349,-2.6866;-.233,1.9851,-1.733;-.0298,2.6963,-2.3541;.3308,1.2247,-2.0019;3.7194,1.7796,-.6744; 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/ CONF204 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 45 601.3900261660 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) -0.0245567614 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.978939 0.000000 0.965123 1.544735 0.000000 5.358000 5.154308 6.250017 0.000000 5.029598 5.604234 4.974742 6.657682 0.000000 3.258481 3.646489 3.539474 4.660910 2.307847 0.000000 2.807744 1.835052 3.258077 5.016964 6.827734 4.708694 0.000000 3.328791 2.400885 3.863206 5.075771 7.634807 5.457183 0.966567 0.000000 4.886694 4.540878 5.793655 1.017262 6.937831 4.768783 4.190517 4.149097 0.000000 4.305694 3.884155 5.144397 1.656033 6.319948 4.095973 3.457643 3.608420 1.046636 0.000000 3.378261 2.425148 3.591401 5.844343 7.208501 5.224281 0.966379 1.537838 5.024258 4.229884 0.000000 4.387598 4.140215 5.338560 1.606063 6.891716 4.715137 4.062245 3.937384 1.017998 1.650044 4.982447 0.000000 4.597184 5.038551 4.552934 6.237035 0.966072 1.789154 6.101496 6.948258 6.435706 5.718366 6.426357 6.468649 0.000000 5.346767 5.678835 5.358615 6.293152 1.529475 2.329994 6.529560 7.385464 6.570948 5.841506 6.823235 6.743126 0.966143 0.000000 6.133790 6.138033 6.971249 1.586117 6.286898 4.697977 6.309145 6.483970 2.591962 3.032048 7.128675 2.927708 6.040372 5.996114 0.000000 5.554573 5.695446 6.377064 1.978649 5.681484 4.145597 6.141164 6.352837 2.830869 3.188934 6.996643 2.858143 5.528479 5.607653 0.984138 0.000000 2.750362 3.062726 3.277780 3.876007 3.233587 0.981577 4.077759 4.727496 3.900815 3.280621 4.724994 3.767553 2.770730 3.258193 4.109350 3.545403 0.000000 1.777728 2.206975 2.316617 4.361244 3.648073 1.576933 3.520685 4.170582 4.183596 3.551277 4.161460 3.885884 3.194928 3.847842 4.817804 4.221998 0.984536 0.000000 3.748593 3.248547 4.405755 2.961804 5.567521 3.368973 2.783528 3.298721 2.520425 1.475717 3.364859 2.940016 4.819141 4.927926 4.012806 4.052173 2.748753 2.958635 0.000000 3.259958 2.568910 3.881575 3.610852 5.946943 3.722252 1.809811 2.374933 2.953311 1.989156 2.405938 3.161961 5.181863 5.415551 4.805279 4.765872 3.073084 2.960096 0.981254 0.000000 3.246854 2.987068 3.879891 3.094652 4.625195 2.393689 3.106356 3.732050 2.865776 1.939415 3.726114 3.089048 3.921016 4.108782 3.845152 3.680095 1.777215 2.108637 0.986336 1.553406 0.000000 4.351528 4.748807 5.119541 3.102148 4.819465 3.336195 5.687087 5.953289 3.532030 3.670875 6.564102 3.099812 4.801911 5.174925 2.750293 1.796307 2.703272 3.143473 4.217836 4.682279 3.568979 0.000000 3.654105 4.065993 4.362039 3.251502 4.022202 2.360888 5.079763 5.480643 3.551357 3.400485 5.897020 3.217317 3.906795 4.324713 3.105980 2.270553 1.725953 2.240627 3.609102 4.053963 2.824127 0.989373 0.000000 4.777746 5.322387 5.451183 4.018020 4.715936 3.656884 6.450071 6.738328 4.486181 4.630160 7.310284 4.012560 4.890616 5.313867 3.449072 2.465322 3.210762 3.607058 5.096451 5.537032 4.370212 0.964894 1.566014 0.000000 3.923783 3.937479 4.875706 2.926922 6.856532 4.824518 4.402222 4.227444 2.588225 3.019095 5.368227 1.581139 6.589194 7.053173 3.774019 3.315300 3.865973 3.742110 3.969647 3.987123 3.831225 2.751708 3.026297 3.442925 0.000000 4.777821 4.805054 5.712710 3.367995 7.672943 5.719506 5.205103 4.907063 3.105403 3.744784 6.163884 2.135234 7.463062 7.920784 4.105339 3.694701 4.777352 4.672334 4.839250 4.864741 4.756465 3.268898 3.752201 3.834839 0.965857 0.000000 3.913165 4.116494 4.829049 2.862678 6.138263 4.259516 4.843822 4.842982 2.834137 3.190087 5.798310 1.978760 5.965322 6.426816 3.316288 2.656638 3.360805 3.382492 4.035111 4.214731 3.683772 1.801063 2.202794 2.459551 0.984054 1.555564 0.000000 6.897922 6.914016 7.764205 2.141681 7.101169 5.595627 7.064264 7.146679 3.109951 3.757936 7.910389 3.365006 6.920438 6.876581 0.965829 1.555335 4.993910 5.661589 4.880326 5.631257 4.768206 3.255889 3.815127 3.828049 4.096806 4.209311 3.681397 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:-2.1223,-1.1126,1.4908;-1.9848,-1.823,.8315;-3.0767,-1.0767,1.6295;2.4875,-.0624,-1.0301;-2.9207,3.6534,.0965;-1.7408,1.6839,-.1376;-1.5396,-3.0067,-.4983;-.9432,-3.7141,-.2188;2.1151,-1.0048,-.9409;1.1388,-.9794,-1.3174;-2.2738,-3.4503,-.9433;2.0266,-1.1444,.0636;-2.9649,2.9259,-.5376;-2.7954,3.3379,-1.3949;2.884,1.4705,-.9357;2.4047,1.6837,-.103;-1.0696,1.0021,.0821;-1.5244,.3265,.6353;-.266,-.8758,-1.7573;-.7259,-1.6666,-1.4024;-.6015,-.1309,-1.2046;1.2735,1.6011,1.2899;.374,1.4883,.8936;1.1945,2.2946,1.9561;1.799,-1.0788,1.6269;2.6124,-1.2651,2.1134;1.6537,-.109,1.7081;3.8219,1.5869,-.7365; 0.6884987 0.5914098 0.4372149 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= 1.81D-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 -688.764076873749 -688.764076873751 -0.000000000001 -688.764076874 2 6.863462235208e+02 -2.817975118698e+03 8.414868809592e+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. PT127.400S Tue Aug 1 12:27:56 2023 -19.17521 -19.14910 -19.14030 -19.13805 -19.13749 -19.13268 -19.12991 -19.12791 -19.12229 -1.08094 -1.03872 -1.03110 -1.02859 -1.02553 -1.02129 -1.01552 -1.01108 -0.99948 -0.56983 -0.56881 -0.55484 -0.55004 -0.54302 -0.54136 -0.54044 -0.53899 -0.53488 -0.52966 -0.44630 -0.44253 -0.42605 -0.42015 -0.41098 -0.40687 -0.39828 -0.39296 -0.37932 -0.34355 -0.34053 -0.33817 -0.33581 -0.33362 -0.33195 -0.32777 -0.32235 0.00045 0.02732 0.03079 0.05427 0.06148 0.06930 0.07930 0.09514 0.10398 0.11618 0.11905 0.12100 0.12853 0.13128 0.13764 0.14023 0.15002 0.15588 0.16401 0.16695 0.17086 0.17684 0.17923 0.19247 0.19611 0.20020 0.20312 0.21293 0.21854 0.22957 0.23007 0.23812 0.24497 0.25486 0.25620 0.26474 0.27304 0.27400 0.27840 0.28041 0.28162 0.28996 0.29635 0.30441 0.30824 0.32281 0.34479 0.35364 0.38052 0.40403 0.42676 0.42983 0.44277 0.45663 0.48079 0.48406 0.49125 0.50996 0.51529 0.52209 0.52814 0.53144 0.54110 0.55100 0.56643 0.58173 0.58543 0.60972 0.62136 0.63525 0.66201 0.66709 0.67114 0.70101 0.91861 0.92945 0.93798 0.93916 0.94605 0.95125 0.96537 0.96885 0.98098 1.00882 1.01183 1.01863 1.02753 1.04251 1.05209 1.05614 1.05825 1.07661 1.08222 1.08834 1.09828 1.10042 1.10860 1.12511 1.13662 1.15039 1.15466 1.18906 1.20316 1.23315 1.24648 1.25103 1.26105 1.27417 1.28880 1.29411 1.30192 1.30758 1.32119 1.34021 1.35782 1.36029 1.38078 1.39021 1.40150 1.41852 1.43192 1.43942 1.45646 1.47785 1.51756 1.54061 1.55500 1.56977 1.58739 1.58849 1.60326 1.61126 1.61866 1.63554 1.64059 1.65820 1.66322 1.68759 1.70435 1.71448 1.72221 1.73730 1.78897 1.81439 1.82787 1.84913 1.88605 1.96920 1.97163 2.00902 2.01285 2.03605 2.05127 2.08897 2.10004 2.20638 2.21039 2.22441 2.23840 2.26651 2.28747 2.30597 2.31958 2.35261 2.36994 2.40574 2.46435 2.53609 2.55279 2.56466 2.56584 2.57705 2.59160 2.60309 2.65774 2.67839 2.69769 2.71223 2.73611 2.75305 2.77662 2.79197 2.80731 2.82029 2.88109 2.90813 3.06811 3.07897 3.08846 3.09512 3.10067 3.10644 3.11842 3.11958 3.12590 3.13793 3.14283 3.15747 3.16089 3.16602 3.17979 3.18909 3.26862 3.28844 3.29622 3.30276 3.30847 3.31186 3.31879 3.32844 3.33631 3.35402 3.47225 3.66485 3.66932 3.67183 3.68264 3.71595 3.72526 3.72763 3.74287 3.85522 3.86379 3.87263 3.89357 3.90501 3.92021 3.92031 3.93713 3.95832 3.96917 4.96175 4.96739 4.97462 4.99614 5.00363 5.01236 5.02991 5.08498 5.17935 5.36771 5.37750 5.38684 5.39308 5.43163 5.44007 5.49133 5.51130 5.59022 5.60217 5.62099 5.65042 5.66276 5.66774 5.67877 5.71650 5.73251 5.74948 49.84493 49.85712 49.86362 49.88177 49.89500 49.90730 49.92294 49.95066 49.97525 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 -0.720074 0.408492 0.324314 0.452144 0.327130 0.496575 -0.646255 0.322551 -0.580388 0.482635 0.336389 0.443977 -0.652992 0.326192 -0.701512 0.392195 -0.878312 0.415309 -0.769392 0.419004 0.406887 -0.719384 0.390548 0.362429 -0.696861 0.343220 0.384143 0.331037 1.00000 -0.1284 0.3226 2.7202 2.7422 -18.8120 -9.0506 -59.4151 5.0852 11.0159 6.7940 10.2806 20.0420 -30.3225 5.0852 11.0159 6.7940 44.8386 -3.8135 22.4236 -85.7476 1.7965 27.1656 2.6987 21.2216 -8.9219 -1.8526 -1006.0976 -422.6286 -551.1260 151.3988 9.4582 -51.3984 63.4004 72.9648 13.3085 -187.5184 -250.9822 -224.5533 -18.9147 102.6767 -28.9340 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-141 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF204 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7640769 RMSD=7.637e-09 Dipole=-0.3154364,-0.1591894,-1.0193804 Quadrupole=4.8322137,6.9255761,-11.7577898,-4.6121691,-19.2406949,-2.2297403 PG=C01 [X(H19O9)] 0 -2.6382352886 -0.8951013077 -0.5861855012 0 -2.8225990057 -0.2945375337 0.1645834864 0 -3.2525358442 -1.6316424777 -0.4784639043 0 1.8354322615 1.9054883912 0.3363994099 0 0.7053903195 -4.6331081419 -0.2062761204 0 0.1328868239 -2.4303862996 0.1763652032 0 -2.9152956211 0.8742809954 1.5762086325 0 -3.1408405323 1.7809890589 1.3286980038 0 0.9108482378 2.2577867046 0.5727294526 0 0.4553793167 1.529843268 1.171139021 0 -3.5267978781 0.6424235722 2.2876826053 0 0.4073682994 2.2513493653 -0.3120233074 0 0.3876324061 -4.1566159581 0.5717212204 0 1.0815380198 -4.2776771623 1.232986275 0 3.1260733707 1.1690668809 -0.2183031902 0 2.6885770629 0.6422575963 -0.9251241992 0 -0.0075151894 -1.4834411671 -0.0406033764 0 -0.9573711851 -1.3868658711 -0.2809317238 0 -0.1885154821 0.4338408046 1.9207512234 0 -1.1533670757 0.610613356 1.8948047659 0 -0.0652898106 -0.3329964686 1.3127752903 0 1.4437507514 -0.1888812042 -1.9182674387 0 0.9454639999 -0.7666471076 -1.2883821228 0 1.65007445 -0.7349301648 -2.686565847 0 -0.2329562365 1.9851045097 -1.732972933 0 -0.0298241226 2.6963083247 -2.3541051822 0 0.3308012075 1.2246889198 -2.0018744994 0 3.719383924 1.7796378741 -0.6743858265 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:-2.6382,-.8951,-.5862;-2.8226,-.2945,.1646;-3.2525,-1.6316,-.4785;1.8354,1.9055,.3364;.7054,-4.6331,-.2063;.1329,-2.4304,.1764;-2.9153,.8743,1.5762;-3.1408,1.781,1.3287;.9108,2.2578,.5727;.4554,1.5298,1.1711;-3.5268,.6424,2.2877;.4074,2.2513,-.312;.3876,-4.1566,.5717;1.0815,-4.2777,1.233;3.1261,1.1691,-.2183;2.6886,.6423,-.9251;-.0075,-1.4834,-.0406;-.9574,-1.3869,-.2809;-.1885,.4338,1.9208;-1.1534,.6106,1.8948;-.0653,-.333,1.3128;1.4438,-.1889,-1.9183;.9455,-.7666,-1.2884;1.6501,-.7349,-2.6866;-.233,1.9851,-1.733;-.0298,2.6963,-2.3541;.3308,1.2247,-2.0019;3.7194,1.7796,-.6744; 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/ CONF204 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 45 601.3900261660 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) -0.0245567614 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.978939 0.000000 0.965123 1.544735 0.000000 5.358000 5.154308 6.250017 0.000000 5.029598 5.604234 4.974742 6.657682 0.000000 3.258481 3.646489 3.539474 4.660910 2.307847 0.000000 2.807744 1.835052 3.258077 5.016964 6.827734 4.708694 0.000000 3.328791 2.400885 3.863206 5.075771 7.634807 5.457183 0.966567 0.000000 4.886694 4.540878 5.793655 1.017262 6.937831 4.768783 4.190517 4.149097 0.000000 4.305694 3.884155 5.144397 1.656033 6.319948 4.095973 3.457643 3.608420 1.046636 0.000000 3.378261 2.425148 3.591401 5.844343 7.208501 5.224281 0.966379 1.537838 5.024258 4.229884 0.000000 4.387598 4.140215 5.338560 1.606063 6.891716 4.715137 4.062245 3.937384 1.017998 1.650044 4.982447 0.000000 4.597184 5.038551 4.552934 6.237035 0.966072 1.789154 6.101496 6.948258 6.435706 5.718366 6.426357 6.468649 0.000000 5.346767 5.678835 5.358615 6.293152 1.529475 2.329994 6.529560 7.385464 6.570948 5.841506 6.823235 6.743126 0.966143 0.000000 6.133790 6.138033 6.971249 1.586117 6.286898 4.697977 6.309145 6.483970 2.591962 3.032048 7.128675 2.927708 6.040372 5.996114 0.000000 5.554573 5.695446 6.377064 1.978649 5.681484 4.145597 6.141164 6.352837 2.830869 3.188934 6.996643 2.858143 5.528479 5.607653 0.984138 0.000000 2.750362 3.062726 3.277780 3.876007 3.233587 0.981577 4.077759 4.727496 3.900815 3.280621 4.724994 3.767553 2.770730 3.258193 4.109350 3.545403 0.000000 1.777728 2.206975 2.316617 4.361244 3.648073 1.576933 3.520685 4.170582 4.183596 3.551277 4.161460 3.885884 3.194928 3.847842 4.817804 4.221998 0.984536 0.000000 3.748593 3.248547 4.405755 2.961804 5.567521 3.368973 2.783528 3.298721 2.520425 1.475717 3.364859 2.940016 4.819141 4.927926 4.012806 4.052173 2.748753 2.958635 0.000000 3.259958 2.568910 3.881575 3.610852 5.946943 3.722252 1.809811 2.374933 2.953311 1.989156 2.405938 3.161961 5.181863 5.415551 4.805279 4.765872 3.073084 2.960096 0.981254 0.000000 3.246854 2.987068 3.879891 3.094652 4.625195 2.393689 3.106356 3.732050 2.865776 1.939415 3.726114 3.089048 3.921016 4.108782 3.845152 3.680095 1.777215 2.108637 0.986336 1.553406 0.000000 4.351528 4.748807 5.119541 3.102148 4.819465 3.336195 5.687087 5.953289 3.532030 3.670875 6.564102 3.099812 4.801911 5.174925 2.750293 1.796307 2.703272 3.143473 4.217836 4.682279 3.568979 0.000000 3.654105 4.065993 4.362039 3.251502 4.022202 2.360888 5.079763 5.480643 3.551357 3.400485 5.897020 3.217317 3.906795 4.324713 3.105980 2.270553 1.725953 2.240627 3.609102 4.053963 2.824127 0.989373 0.000000 4.777746 5.322387 5.451183 4.018020 4.715936 3.656884 6.450071 6.738328 4.486181 4.630160 7.310284 4.012560 4.890616 5.313867 3.449072 2.465322 3.210762 3.607058 5.096451 5.537032 4.370212 0.964894 1.566014 0.000000 3.923783 3.937479 4.875706 2.926922 6.856532 4.824518 4.402222 4.227444 2.588225 3.019095 5.368227 1.581139 6.589194 7.053173 3.774019 3.315300 3.865973 3.742110 3.969647 3.987123 3.831225 2.751708 3.026297 3.442925 0.000000 4.777821 4.805054 5.712710 3.367995 7.672943 5.719506 5.205103 4.907063 3.105403 3.744784 6.163884 2.135234 7.463062 7.920784 4.105339 3.694701 4.777352 4.672334 4.839250 4.864741 4.756465 3.268898 3.752201 3.834839 0.965857 0.000000 3.913165 4.116494 4.829049 2.862678 6.138263 4.259516 4.843822 4.842982 2.834137 3.190087 5.798310 1.978760 5.965322 6.426816 3.316288 2.656638 3.360805 3.382492 4.035111 4.214731 3.683772 1.801063 2.202794 2.459551 0.984054 1.555564 0.000000 6.897922 6.914016 7.764205 2.141681 7.101169 5.595627 7.064264 7.146679 3.109951 3.757936 7.910389 3.365006 6.920438 6.876581 0.965829 1.555335 4.993910 5.661589 4.880326 5.631257 4.768206 3.255889 3.815127 3.828049 4.096806 4.209311 3.681397 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:-2.1223,-1.1126,1.4908;-1.9848,-1.823,.8315;-3.0767,-1.0767,1.6295;2.4875,-.0624,-1.0301;-2.9207,3.6534,.0965;-1.7408,1.6839,-.1376;-1.5396,-3.0067,-.4983;-.9432,-3.7141,-.2188;2.1151,-1.0048,-.9409;1.1388,-.9794,-1.3174;-2.2738,-3.4503,-.9433;2.0266,-1.1444,.0636;-2.9649,2.9259,-.5376;-2.7954,3.3379,-1.3949;2.884,1.4705,-.9357;2.4047,1.6837,-.103;-1.0696,1.0021,.0821;-1.5244,.3265,.6353;-.266,-.8758,-1.7573;-.7259,-1.6666,-1.4024;-.6015,-.1309,-1.2046;1.2735,1.6011,1.2899;.374,1.4883,.8936;1.1945,2.2946,1.9561;1.799,-1.0788,1.6269;2.6124,-1.2651,2.1134;1.6537,-.109,1.7081;3.8219,1.5869,-.7365; 0.6884987 0.5914098 0.4372149 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= 1.81D-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 -688.764076873749 -688.764076873749 0.000000000000 -688.764076874 2 6.863462235208e+02 -2.817975118698e+03 8.414868809592e+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. PT1690.100S Tue Aug 1 12:31:56 2023 -19.17521 -19.14910 -19.14030 -19.13805 -19.13749 -19.13268 -19.12991 -19.12791 -19.12229 -1.08094 -1.03872 -1.03110 -1.02859 -1.02553 -1.02129 -1.01552 -1.01108 -0.99948 -0.56983 -0.56881 -0.55484 -0.55004 -0.54302 -0.54136 -0.54044 -0.53899 -0.53488 -0.52966 -0.44630 -0.44253 -0.42605 -0.42015 -0.41098 -0.40687 -0.39828 -0.39296 -0.37932 -0.34355 -0.34053 -0.33817 -0.33581 -0.33362 -0.33195 -0.32777 -0.32235 0.00045 0.02732 0.03079 0.05427 0.06148 0.06930 0.07930 0.09514 0.10398 0.11618 0.11905 0.12100 0.12853 0.13128 0.13764 0.14023 0.15002 0.15588 0.16401 0.16695 0.17086 0.17684 0.17923 0.19247 0.19611 0.20020 0.20312 0.21293 0.21854 0.22957 0.23007 0.23812 0.24497 0.25486 0.25620 0.26474 0.27304 0.27400 0.27840 0.28041 0.28162 0.28996 0.29635 0.30441 0.30824 0.32281 0.34479 0.35364 0.38052 0.40403 0.42676 0.42983 0.44277 0.45663 0.48079 0.48406 0.49125 0.50996 0.51529 0.52209 0.52814 0.53144 0.54110 0.55100 0.56643 0.58173 0.58543 0.60972 0.62136 0.63525 0.66201 0.66709 0.67114 0.70101 0.91861 0.92945 0.93798 0.93916 0.94605 0.95125 0.96537 0.96885 0.98098 1.00882 1.01183 1.01863 1.02753 1.04251 1.05209 1.05614 1.05825 1.07661 1.08222 1.08834 1.09828 1.10042 1.10860 1.12511 1.13662 1.15039 1.15466 1.18906 1.20316 1.23315 1.24648 1.25103 1.26105 1.27417 1.28880 1.29411 1.30192 1.30758 1.32119 1.34021 1.35782 1.36029 1.38078 1.39021 1.40150 1.41852 1.43192 1.43942 1.45646 1.47785 1.51756 1.54061 1.55500 1.56977 1.58739 1.58849 1.60326 1.61126 1.61866 1.63554 1.64059 1.65820 1.66322 1.68759 1.70435 1.71448 1.72221 1.73730 1.78897 1.81439 1.82787 1.84913 1.88605 1.96920 1.97163 2.00902 2.01285 2.03605 2.05127 2.08897 2.10004 2.20638 2.21039 2.22441 2.23840 2.26651 2.28747 2.30597 2.31958 2.35261 2.36994 2.40574 2.46435 2.53609 2.55279 2.56466 2.56584 2.57705 2.59160 2.60309 2.65774 2.67839 2.69769 2.71223 2.73611 2.75305 2.77662 2.79197 2.80731 2.82029 2.88109 2.90813 3.06811 3.07897 3.08846 3.09512 3.10067 3.10644 3.11842 3.11958 3.12590 3.13793 3.14283 3.15747 3.16089 3.16602 3.17979 3.18909 3.26862 3.28844 3.29622 3.30276 3.30847 3.31186 3.31879 3.32844 3.33631 3.35402 3.47225 3.66485 3.66932 3.67183 3.68264 3.71595 3.72526 3.72763 3.74287 3.85522 3.86379 3.87263 3.89357 3.90501 3.92021 3.92031 3.93713 3.95832 3.96917 4.96175 4.96739 4.97462 4.99614 5.00363 5.01236 5.02991 5.08498 5.17935 5.36771 5.37750 5.38684 5.39308 5.43163 5.44007 5.49133 5.51130 5.59022 5.60217 5.62099 5.65042 5.66276 5.66774 5.67877 5.71650 5.73251 5.74948 49.84493 49.85712 49.86362 49.88177 49.89500 49.90730 49.92294 49.95066 49.97525 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 -0.720074 0.408492 0.324314 0.452144 0.327130 0.496575 -0.646255 0.322551 -0.580388 0.482635 0.336389 0.443977 -0.652992 0.326192 -0.701512 0.392195 -0.878312 0.415309 -0.769392 0.419004 0.406887 -0.719384 0.390548 0.362429 -0.696861 0.343220 0.384143 0.331037 1.00000 -0.1284 0.3226 2.7202 2.7422 -18.8120 -9.0506 -59.4151 5.0852 11.0159 6.7940 10.2806 20.0420 -30.3225 5.0852 11.0159 6.7940 44.8386 -3.8135 22.4236 -85.7476 1.7965 27.1656 2.6987 21.2216 -8.9219 -1.8526 -1006.0976 -422.6286 -551.1260 151.3988 9.4582 -51.3984 63.4004 72.9648 13.3085 -187.5184 -250.9822 -224.5533 -18.9147 102.6767 -28.9340 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-141 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/CONF204 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7640769 RMSD=7.637e-09 Dipole=-0.3154364,-0.1591894,-1.0193804 Quadrupole=4.8322137,6.9255761,-11.7577898,-4.6121691,-19.2406949,-2.2297403 PG=C01 [X(H19O9)] 0 -2.6382352886 -0.8951013077 -0.5861855012 0 -2.8225990057 -0.2945375337 0.1645834864 0 -3.2525358442 -1.6316424777 -0.4784639043 0 1.8354322615 1.9054883912 0.3363994099 0 0.7053903195 -4.6331081419 -0.2062761204 0 0.1328868239 -2.4303862996 0.1763652032 0 -2.9152956211 0.8742809954 1.5762086325 0 -3.1408405323 1.7809890589 1.3286980038 0 0.9108482378 2.2577867046 0.5727294526 0 0.4553793167 1.529843268 1.171139021 0 -3.5267978781 0.6424235722 2.2876826053 0 0.4073682994 2.2513493653 -0.3120233074 0 0.3876324061 -4.1566159581 0.5717212204 0 1.0815380198 -4.2776771623 1.232986275 0 3.1260733707 1.1690668809 -0.2183031902 0 2.6885770629 0.6422575963 -0.9251241992 0 -0.0075151894 -1.4834411671 -0.0406033764 0 -0.9573711851 -1.3868658711 -0.2809317238 0 -0.1885154821 0.4338408046 1.9207512234 0 -1.1533670757 0.610613356 1.8948047659 0 -0.0652898106 -0.3329964686 1.3127752903 0 1.4437507514 -0.1888812042 -1.9182674387 0 0.9454639999 -0.7666471076 -1.2883821228 0 1.65007445 -0.7349301648 -2.686565847 0 -0.2329562365 1.9851045097 -1.732972933 0 -0.0298241226 2.6963083247 -2.3541051822 0 0.3308012075 1.2246889198 -2.0018744994 0 3.719383924 1.7796378741 -0.6743858265 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:-2.6382,-.8951,-.5862;-2.8226,-.2945,.1646;-3.2525,-1.6316,-.4785;1.8354,1.9055,.3364;.7054,-4.6331,-.2063;.1329,-2.4304,.1764;-2.9153,.8743,1.5762;-3.1408,1.781,1.3287;.9108,2.2578,.5727;.4554,1.5298,1.1711;-3.5268,.6424,2.2877;.4074,2.2513,-.312;.3876,-4.1566,.5717;1.0815,-4.2777,1.233;3.1261,1.1691,-.2183;2.6886,.6423,-.9251;-.0075,-1.4834,-.0406;-.9574,-1.3869,-.2809;-.1885,.4338,1.9208;-1.1534,.6106,1.8948;-.0653,-.333,1.3128;1.4438,-.1889,-1.9183;.9455,-.7666,-1.2884;1.6501,-.7349,-2.6866;-.233,1.9851,-1.733;-.0298,2.6963,-2.3541;.3308,1.2247,-2.0019;3.7194,1.7796,-.6744; 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/ CONF204 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 45 601.3900261660 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) -0.0245567614 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.978939 0.000000 0.965123 1.544735 0.000000 5.358000 5.154308 6.250017 0.000000 5.029598 5.604234 4.974742 6.657682 0.000000 3.258481 3.646489 3.539474 4.660910 2.307847 0.000000 2.807744 1.835052 3.258077 5.016964 6.827734 4.708694 0.000000 3.328791 2.400885 3.863206 5.075771 7.634807 5.457183 0.966567 0.000000 4.886694 4.540878 5.793655 1.017262 6.937831 4.768783 4.190517 4.149097 0.000000 4.305694 3.884155 5.144397 1.656033 6.319948 4.095973 3.457643 3.608420 1.046636 0.000000 3.378261 2.425148 3.591401 5.844343 7.208501 5.224281 0.966379 1.537838 5.024258 4.229884 0.000000 4.387598 4.140215 5.338560 1.606063 6.891716 4.715137 4.062245 3.937384 1.017998 1.650044 4.982447 0.000000 4.597184 5.038551 4.552934 6.237035 0.966072 1.789154 6.101496 6.948258 6.435706 5.718366 6.426357 6.468649 0.000000 5.346767 5.678835 5.358615 6.293152 1.529475 2.329994 6.529560 7.385464 6.570948 5.841506 6.823235 6.743126 0.966143 0.000000 6.133790 6.138033 6.971249 1.586117 6.286898 4.697977 6.309145 6.483970 2.591962 3.032048 7.128675 2.927708 6.040372 5.996114 0.000000 5.554573 5.695446 6.377064 1.978649 5.681484 4.145597 6.141164 6.352837 2.830869 3.188934 6.996643 2.858143 5.528479 5.607653 0.984138 0.000000 2.750362 3.062726 3.277780 3.876007 3.233587 0.981577 4.077759 4.727496 3.900815 3.280621 4.724994 3.767553 2.770730 3.258193 4.109350 3.545403 0.000000 1.777728 2.206975 2.316617 4.361244 3.648073 1.576933 3.520685 4.170582 4.183596 3.551277 4.161460 3.885884 3.194928 3.847842 4.817804 4.221998 0.984536 0.000000 3.748593 3.248547 4.405755 2.961804 5.567521 3.368973 2.783528 3.298721 2.520425 1.475717 3.364859 2.940016 4.819141 4.927926 4.012806 4.052173 2.748753 2.958635 0.000000 3.259958 2.568910 3.881575 3.610852 5.946943 3.722252 1.809811 2.374933 2.953311 1.989156 2.405938 3.161961 5.181863 5.415551 4.805279 4.765872 3.073084 2.960096 0.981254 0.000000 3.246854 2.987068 3.879891 3.094652 4.625195 2.393689 3.106356 3.732050 2.865776 1.939415 3.726114 3.089048 3.921016 4.108782 3.845152 3.680095 1.777215 2.108637 0.986336 1.553406 0.000000 4.351528 4.748807 5.119541 3.102148 4.819465 3.336195 5.687087 5.953289 3.532030 3.670875 6.564102 3.099812 4.801911 5.174925 2.750293 1.796307 2.703272 3.143473 4.217836 4.682279 3.568979 0.000000 3.654105 4.065993 4.362039 3.251502 4.022202 2.360888 5.079763 5.480643 3.551357 3.400485 5.897020 3.217317 3.906795 4.324713 3.105980 2.270553 1.725953 2.240627 3.609102 4.053963 2.824127 0.989373 0.000000 4.777746 5.322387 5.451183 4.018020 4.715936 3.656884 6.450071 6.738328 4.486181 4.630160 7.310284 4.012560 4.890616 5.313867 3.449072 2.465322 3.210762 3.607058 5.096451 5.537032 4.370212 0.964894 1.566014 0.000000 3.923783 3.937479 4.875706 2.926922 6.856532 4.824518 4.402222 4.227444 2.588225 3.019095 5.368227 1.581139 6.589194 7.053173 3.774019 3.315300 3.865973 3.742110 3.969647 3.987123 3.831225 2.751708 3.026297 3.442925 0.000000 4.777821 4.805054 5.712710 3.367995 7.672943 5.719506 5.205103 4.907063 3.105403 3.744784 6.163884 2.135234 7.463062 7.920784 4.105339 3.694701 4.777352 4.672334 4.839250 4.864741 4.756465 3.268898 3.752201 3.834839 0.965857 0.000000 3.913165 4.116494 4.829049 2.862678 6.138263 4.259516 4.843822 4.842982 2.834137 3.190087 5.798310 1.978760 5.965322 6.426816 3.316288 2.656638 3.360805 3.382492 4.035111 4.214731 3.683772 1.801063 2.202794 2.459551 0.984054 1.555564 0.000000 6.897922 6.914016 7.764205 2.141681 7.101169 5.595627 7.064264 7.146679 3.109951 3.757936 7.910389 3.365006 6.920438 6.876581 0.965829 1.555335 4.993910 5.661589 4.880326 5.631257 4.768206 3.255889 3.815127 3.828049 4.096806 4.209311 3.681397 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:-2.1223,-1.1126,1.4908;-1.9848,-1.823,.8315;-3.0767,-1.0767,1.6295;2.4875,-.0624,-1.0301;-2.9207,3.6534,.0965;-1.7408,1.6839,-.1376;-1.5396,-3.0067,-.4983;-.9432,-3.7141,-.2188;2.1151,-1.0048,-.9409;1.1388,-.9794,-1.3174;-2.2738,-3.4503,-.9433;2.0266,-1.1444,.0636;-2.9649,2.9259,-.5376;-2.7954,3.3379,-1.3949;2.884,1.4705,-.9357;2.4047,1.6837,-.103;-1.0696,1.0021,.0821;-1.5244,.3265,.6353;-.266,-.8758,-1.7573;-.7259,-1.6666,-1.4024;-.6015,-.1309,-1.2046;1.2735,1.6011,1.2899;.374,1.4883,.8936;1.1945,2.2946,1.9561;1.799,-1.0788,1.6269;2.6124,-1.2651,2.1134;1.6537,-.109,1.7081;3.8219,1.5869,-.7365; 0.6884987 0.5914098 0.4372149 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= 9.71D-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 -688.771453902457 -688.788460350797 -0.017006448340 -688.788527164078 -0.000066813281 -688.788540196214 -0.000013032136 -688.788546905235 -0.000006709021 -688.788546957264 -0.000000052029 -688.788546993425 -0.000000036161 -688.788546993523 -0.000000000097 -688.788546993628 -0.000000000106 -688.788546994 9 6.862891979954e+02 -2.818054503421e+03 8.415988210877e+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. PT1356.900S Tue Aug 1 12:34:46 2023 -19.17476 -19.14881 -19.14001 -19.13784 -19.13736 -19.13251 -19.12995 -19.12778 -19.12208 -1.07994 -1.03793 -1.03022 -1.02762 -1.02451 -1.02040 -1.01458 -1.01016 -0.99865 -0.56881 -0.56781 -0.55388 -0.54913 -0.54208 -0.54024 -0.53943 -0.53804 -0.53398 -0.52876 -0.44631 -0.44260 -0.42613 -0.42033 -0.41118 -0.40718 -0.39846 -0.39310 -0.37952 -0.34389 -0.34091 -0.33848 -0.33616 -0.33384 -0.33221 -0.32807 -0.32254 -0.00066 0.02586 0.02978 0.05263 0.05976 0.06720 0.07782 0.09364 0.10251 0.11494 0.11763 0.11968 0.12724 0.13029 0.13617 0.13894 0.14803 0.15460 0.16240 0.16576 0.16950 0.17437 0.17701 0.18929 0.19425 0.19799 0.20019 0.20962 0.21568 0.22607 0.22722 0.23403 0.24199 0.25014 0.25286 0.26018 0.26919 0.27088 0.27539 0.27638 0.27896 0.28478 0.29128 0.29981 0.30374 0.31398 0.33077 0.34239 0.36248 0.38775 0.40826 0.41904 0.42702 0.43881 0.46031 0.46940 0.47629 0.48156 0.48811 0.49563 0.49771 0.50772 0.51299 0.52097 0.52770 0.54101 0.54926 0.55385 0.56152 0.56579 0.57451 0.57805 0.59017 0.60250 0.61870 0.63401 0.64298 0.65552 0.66605 0.67512 0.68160 0.69687 0.69814 0.71741 0.72278 0.72784 0.74490 0.76152 0.76614 0.76888 0.77153 0.77784 0.80108 0.80750 0.81481 0.83753 0.84152 0.84650 0.85354 0.85949 0.86313 0.87368 0.87969 0.88276 0.89613 0.90123 0.91645 0.93076 0.93232 0.94048 0.94702 0.95435 0.96490 0.96743 0.98498 0.98837 0.99557 0.99926 1.00925 1.01587 1.02431 1.03033 1.03539 1.03991 1.04465 1.05413 1.06678 1.07795 1.08037 1.09365 1.09825 1.10422 1.10729 1.11491 1.13261 1.14357 1.15078 1.15787 1.17164 1.17335 1.18552 1.19182 1.19462 1.20291 1.20409 1.21839 1.21974 1.24773 1.25170 1.26660 1.27255 1.28424 1.29897 1.31274 1.32156 1.33243 1.33588 1.34768 1.35299 1.36359 1.37344 1.38588 1.40683 1.42667 1.44394 1.45095 1.45797 1.46398 1.48959 1.50900 1.51777 1.53253 1.53438 1.54500 1.55564 1.56423 1.56993 1.57824 1.59156 1.60288 1.61039 1.61772 1.63381 1.66198 1.67377 1.68324 1.69064 1.71550 1.72822 1.76093 1.77334 1.79896 1.81892 1.83548 1.86335 1.88113 1.91354 1.94495 1.98194 2.02289 2.04330 2.09254 2.13284 2.16394 2.19549 2.19974 2.22536 2.25563 2.29149 2.32836 2.36735 2.36975 2.67383 2.68987 2.69618 2.72228 2.73212 2.74270 2.75056 2.77274 2.79198 2.80399 2.81212 2.84146 2.85803 2.87825 2.91216 2.93607 2.94798 3.00195 3.02982 3.09937 3.11325 3.11725 3.12739 3.13784 3.15360 3.16693 3.17988 3.19995 3.21081 3.23226 3.26172 3.26681 3.28860 3.29494 3.30719 3.31671 3.32670 3.33520 3.34449 3.34712 3.35491 3.37072 3.38020 3.39845 3.39924 3.41651 3.43532 3.43812 3.44413 3.45213 3.46574 3.46857 3.49146 3.50175 3.50439 3.52458 3.53174 3.55834 3.56338 3.57461 3.59239 3.59957 3.61852 3.64265 3.66295 3.69924 3.77996 3.81006 3.81326 3.87766 3.89536 3.93598 3.97201 3.97438 3.98293 4.01176 4.01397 4.02211 4.02638 4.04342 4.05719 4.07131 4.10800 4.11609 4.15082 4.16306 4.17414 4.18707 4.20902 4.21981 4.22299 4.23383 4.25269 4.28061 4.30317 4.32680 4.34555 4.36475 4.38360 4.40030 4.42449 4.45254 4.55880 4.56369 4.62011 4.62286 4.63894 4.65598 4.66615 4.72091 4.74766 4.75497 4.75914 4.82156 4.82757 4.84517 4.85598 4.86632 4.87990 4.90143 4.93036 5.03659 5.04504 5.05924 5.07907 5.08807 5.10213 5.11030 5.13574 5.15089 5.15392 5.16762 5.18316 5.20220 5.20999 5.21485 5.23155 5.23777 5.26897 5.27394 5.28914 5.29313 5.31048 5.31847 5.33532 5.34398 5.36167 5.36717 5.37709 5.38540 5.39632 5.40007 5.40819 5.42154 5.42850 5.43235 5.43721 5.44579 5.45116 5.47228 5.48840 5.50025 5.51980 5.54192 5.55460 5.56760 5.56983 5.57224 5.57657 5.58142 5.59008 5.59346 5.59772 5.61358 5.61913 5.64978 5.66743 5.69703 5.70408 5.71425 5.72132 5.72669 5.74539 5.76789 5.77027 5.80075 5.80473 5.86983 5.89014 5.91154 5.92659 5.97338 6.72629 6.78855 6.92748 6.93018 6.94847 6.95410 6.95899 6.97863 6.98537 6.98736 7.00389 7.01169 7.01601 7.02526 7.03827 7.05464 7.08944 7.11617 7.16972 14.35879 14.36767 14.37089 14.37248 14.37724 14.37883 14.38657 14.39052 14.39338 14.39919 14.40653 14.41162 14.41432 14.41987 14.42571 14.43162 14.43473 14.44069 14.44727 14.45601 14.46525 14.46948 14.47621 14.48212 14.49806 14.51022 14.55199 14.63872 14.65093 14.66544 14.66996 14.67723 14.67919 14.68318 14.70931 14.84071 14.90954 15.04536 15.04854 15.05320 15.05904 15.06054 15.06378 15.06789 15.07419 49.95815 49.97828 49.98356 50.00468 50.01424 50.04111 50.05193 50.06546 50.09611 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 -0.768927 0.473647 0.294273 0.547327 0.304491 0.516038 -0.593630 0.290960 -0.758324 0.634526 0.294665 0.547792 -0.623777 0.301431 -0.778970 0.459173 -0.952799 0.475461 -0.939931 0.467521 0.486916 -0.738699 0.466859 0.314690 -0.764875 0.301656 0.447678 0.294828 1.00000 -0.0487 0.2033 2.5406 2.5492 -18.9849 -9.7028 -58.4927 4.8071 10.5217 6.6148 10.0753 19.3573 -29.4326 4.8071 10.5217 6.6148 43.9229 -5.4010 21.0542 -82.8365 1.8527 25.6874 3.0235 20.7373 -8.7204 -2.2636 -1003.8404 -439.8035 -544.9580 146.6395 7.0199 -49.1512 63.5875 70.0885 12.7682 -191.7700 -249.0588 -223.0994 -17.9185 100.6076 -28.1038 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-141 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF204 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.788547 RMSD=4.501e-09 Dipole=-0.3043892,-0.1020495,-0.9501639 Quadrupole=4.6464801,6.8318897,-11.4783698,-4.3815699,-18.5904253,-2.0924269 PG=C01 [X(H19O9)] 0 -2.6382352886 -0.8951013077 -0.5861855012 0 -2.8225990057 -0.2945375337 0.1645834864 0 -3.2525358442 -1.6316424777 -0.4784639043 0 1.8354322615 1.9054883912 0.3363994099 0 0.7053903195 -4.6331081419 -0.2062761204 0 0.1328868239 -2.4303862996 0.1763652032 0 -2.9152956211 0.8742809954 1.5762086325 0 -3.1408405323 1.7809890589 1.3286980038 0 0.9108482378 2.2577867046 0.5727294526 0 0.4553793167 1.529843268 1.171139021 0 -3.5267978781 0.6424235722 2.2876826053 0 0.4073682994 2.2513493653 -0.3120233074 0 0.3876324061 -4.1566159581 0.5717212204 0 1.0815380198 -4.2776771623 1.232986275 0 3.1260733707 1.1690668809 -0.2183031902 0 2.6885770629 0.6422575963 -0.9251241992 0 -0.0075151894 -1.4834411671 -0.0406033764 0 -0.9573711851 -1.3868658711 -0.2809317238 0 -0.1885154821 0.4338408046 1.9207512234 0 -1.1533670757 0.610613356 1.8948047659 0 -0.0652898106 -0.3329964686 1.3127752903 0 1.4437507514 -0.1888812042 -1.9182674387 0 0.9454639999 -0.7666471076 -1.2883821228 0 1.65007445 -0.7349301648 -2.686565847 0 -0.2329562365 1.9851045097 -1.732972933 0 -0.0298241226 2.6963083247 -2.3541051822 0 0.3308012075 1.2246889198 -2.0018744994 0 3.719383924 1.7796378741 -0.6743858265