Gaussian 16 GINC-DEPAZ04 LAMSABHI Optimization basicity/ CONF68 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:-1.4566,.0087,1.5265;-2.0461,.296,.7851;-2.0356,-.3756,2.1932;1.1651,1.9293,1.1352;-.0673,-2.581,.0916;.3284,-4.7162,.5368;-2.8781,.7148,-.6419;-2.8321,1.6746,-.6999;1.8538,1.8256,.3733;2.1812,.8448,.384;-2.2138,.3988,-1.285;1.3612,1.9732,-.5217;.1534,-1.6261,-.0023;-.4128,-1.148,.6396;.1562,2.0255,2.2381;-.4944,1.3085,2.041;-.4804,-4.2527,.2959;-.7067,-4.6039,-.5714;2.5819,-.5939,.3749;2.8758,-.8221,1.2639;1.7221,-1.0701,.2551;-.6999,-.1731,-2.1138;-.6857,-.6409,-2.955;-.3557,-.8016,-1.4369;.6325,2.1478,-1.8184;1.2897,2.2196,-2.5198;.1598,1.2983,-1.9916;-.3296,2.8503,2.1265; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228843/Gau-31957.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228843/" 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/ CONF68 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 1 2 4 4 5 5 6 7 7 9 9 10 11 12 13 13 13 15 15 17 19 19 22 22 22 25 25 2 3 14 16 7 9 15 13 17 17 8 11 10 12 19 22 25 14 21 24 16 28 18 20 21 23 24 27 26 27 0.9899 0.963 1.7928 1.697 1.704 1.0323 1.4978 0.9845 1.7341 0.9628 0.9626 0.9771 1.0341 1.0321 1.4935 1.8181 1.4976 0.9804 1.6841 1.7312 0.9881 0.9636 0.9626 0.9637 0.9902 0.9627 0.9857 1.7085 0.9638 0.9875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 14 2 2 8 4 4 10 5 5 5 14 14 21 4 4 16 5 5 6 10 10 20 11 11 11 23 23 24 12 12 26 1 1 1 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 3 14 16 14 16 16 8 11 11 10 12 12 14 21 24 21 24 24 16 28 28 6 18 18 20 21 21 23 24 27 24 27 27 26 27 27 106.042 99.4063 110.0264 115.7894 115.8909 108.3014 105.7989 98.034 104.4955 107.3914 107.8951 107.2013 106.3262 120.9549 118.3645 106.069 98.079 104.0834 104.4812 108.0172 105.4265 107.0608 107.5491 104.3218 107.7153 103.3562 105.2251 124.2916 100.2751 96.6337 106.5618 118.2665 108.9229 107.8794 106.525 105.2393 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 1 9 13 9 7 9 1 1 13 13 22 1 9 13 9 7 9 1 1 13 13 22 2 4 5 10 11 12 14 16 21 24 27 2 4 5 10 11 12 14 16 21 24 27 7 15 17 19 22 25 13 15 19 22 25 7 15 17 19 22 25 13 15 19 22 25 9 5 3 1 4 1 4 10 4 2 8 9 5 3 1 4 1 4 10 4 2 8 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 174.4228 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.9211 178.4862 177.5105 166.597 178.8261 173.1105 171.8332 171.3968 168.6097 176.207 173.3935 179.6136 180.3848 178.2436 174.1707 181.1092 191.5169 178.7056 184.3089 174.1853 174.9666 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 3 3 14 14 16 16 2 2 2 3 3 3 16 16 16 2 2 3 3 14 14 2 2 2 8 8 8 10 10 12 12 4 4 12 12 4 4 10 10 14 14 21 21 24 24 5 5 14 14 24 24 5 5 5 14 14 14 21 21 21 11 11 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 22 22 22 22 22 22 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 22 22 22 22 22 22 15 15 15 15 19 19 19 19 25 25 25 25 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 8 11 8 11 8 11 5 21 24 5 21 24 5 21 24 4 28 4 28 4 28 23 24 27 23 24 27 16 28 16 28 20 21 20 21 26 27 26 27 6 18 6 18 6 18 10 20 10 20 10 20 11 23 27 11 23 27 11 23 27 12 26 12 26 12 26 114.2745 -138.9865 -126.1237 -19.3847 -14.7729 91.9661 -101.2519 124.681 19.9832 11.136 -122.9311 132.3711 145.6751 11.608 -93.0898 -78.4058 34.1192 159.5235 -87.9516 27.851 140.376 142.5831 25.0098 -84.6778 -111.3574 131.0693 21.3817 -54.3032 -166.1336 60.4033 -51.427 -53.1981 57.5615 -168.0187 -57.259 169.3977 -78.2385 -75.6781 36.6857 -121.2278 126.8687 -1.0449 -112.9484 130.2515 18.3481 -168.2918 -56.7548 -46.6226 64.9143 54.8936 166.4305 92.3697 -38.6721 -169.6326 -19.5098 -150.5515 78.488 -127.0771 101.8812 -29.0794 91.5264 -153.8983 -133.2106 -18.6353 -10.9908 103.5845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 610.4762275844 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= 1.59D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 29 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00150 0.00219 0.00248 0.00264 0.00313 0.00398 0.00467 0.00499 0.00603 0.00980 0.01004 0.01160 0.01323 0.01390 0.01576 0.01919 0.02007 0.02381 0.02707 0.02957 0.03240 0.03478 0.03614 0.03771 0.03904 0.04140 0.04228 0.04293 0.04481 0.04716 0.04865 0.05041 0.05308 0.05560 0.05717 0.05814 0.06005 0.06240 0.06409 0.06692 0.06981 0.07027 0.07349 0.07508 0.07688 0.08038 0.08299 0.08368 0.08976 0.09121 0.09981 0.10178 0.10465 0.11482 0.11708 0.11968 0.14744 0.15983 0.36903 0.40246 0.41184 0.45974 0.47279 0.47334 0.48002 0.49139 0.49715 0.50433 0.51207 0.54649 0.54713 0.54752 0.54859 0.54889 0.54955 0.54977 0.58602 -3.19788960e-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 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 1.86737 1.82438 3.41767 3.27467 3.31145 1.93574 2.91313 1.85680 3.36082 1.82570 1.82434 1.85481 1.93942 1.93783 2.90141 3.40815 2.90373 1.85490 3.23399 3.31501 1.86722 1.82545 1.82579 1.82501 1.87170 1.82377 1.86562 3.28201 1.82541 1.86583 1.85754 1.74999 1.86489 2.07122 2.03828 1.85034 1.91884 1.71671 1.83424 1.87469 1.88778 1.87143 1.86383 2.07310 2.04273 1.90738 1.73121 1.81355 1.85224 1.94113 1.84423 1.93386 1.92701 1.82629 1.93943 1.80297 1.85083 2.13183 1.77265 1.64648 1.86457 2.09164 1.92744 1.92611 1.85899 1.84757 2.99543 3.09020 3.14410 3.09437 2.98430 3.10681 2.98593 3.02148 3.00113 2.93174 3.03269 3.02057 3.10717 3.14076 3.08276 3.00347 3.15620 3.32945 3.11756 3.26944 3.02401 3.03009 1.92220 -2.47655 -2.20433 -0.31989 -0.32015 1.56429 -1.81324 2.12841 0.29468 0.19164 -2.14990 2.29956 2.56176 0.22022 -1.61351 -1.34259 0.70234 2.84241 -1.39585 0.49495 2.53988 2.40447 0.36019 -1.58211 -1.93830 2.30061 0.35830 -0.94860 -2.94966 1.05467 -0.94639 -1.05614 0.91787 -3.06081 -1.08680 2.92321 -1.36504 -1.35502 0.63991 -2.22691 2.04178 -0.06155 -2.07605 2.13659 0.12209 -2.98315 -0.95515 -0.80504 1.22296 0.99999 3.02798 1.74601 -0.51028 -2.86329 -0.22394 -2.48023 1.44994 -2.16389 1.86301 -0.49000 1.59034 -2.63152 -2.40392 -0.34260 -0.20653 1.85479 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00002 0.00001 -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 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 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0.00004 0.00006 0.00003 0.00001 0.00007 -0.00004 0.00004 0.00003 -0.00002 0.00005 -0.00001 -0.00002 0.00002 -0.00010 -0.00001 0.00002 -0.00011 0.00003 -0.00005 0.00003 0.00004 0.00005 -0.00000 0.00000 0.00002 0.00002 -0.00005 -0.00006 -0.00005 -0.00006 -0.00007 -0.00006 -0.00000 -0.00001 -0.00000 -0.00004 -0.00011 -0.00005 -0.00012 -0.00004 -0.00012 -0.00005 -0.00002 -0.00008 -0.00007 -0.00003 -0.00009 0.00011 0.00015 0.00017 0.00022 -0.00001 -0.00004 -0.00008 -0.00010 0.00005 -0.00001 0.00010 0.00005 -0.00006 -0.00004 -0.00009 -0.00007 -0.00005 -0.00003 0.00002 -0.00004 0.00002 -0.00005 -0.00002 -0.00008 0.00002 0.00004 -0.00000 0.00001 0.00003 -0.00001 0.00008 0.00010 0.00006 -0.00002 -0.00009 -0.00011 -0.00018 -0.00003 -0.00011 0.00000 0.00000 -0.00016 0.00003 0.00001 -0.00008 0.00028 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00002 -0.00004 0.00010 -0.00001 0.00015 0.00003 -0.00004 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00008 -0.00000 0.00001 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0.00015 -0.00007 -0.00012 -0.00038 -0.00042 -0.00011 -0.00016 1.86737 1.82438 3.41751 3.27470 3.31146 1.93566 2.91340 1.85680 3.36083 1.82570 1.82434 1.85481 1.93939 1.93779 2.90150 3.40814 2.90389 1.85493 3.23395 3.31502 1.86720 1.82545 1.82578 1.82501 1.87171 1.82377 1.86560 3.28193 1.82541 1.86584 1.85752 1.75011 1.86467 2.07103 2.03846 1.85044 1.91870 1.71670 1.83420 1.87472 1.88782 1.87141 1.86377 2.07326 2.04282 1.90722 1.73120 1.81349 1.85235 1.94119 1.84422 1.93382 1.92694 1.82626 1.93953 1.80296 1.85081 2.13166 1.77272 1.64634 1.86460 2.09172 1.92757 1.92613 1.85888 1.84754 2.99536 3.09018 3.14411 3.09436 2.98429 3.10677 2.98607 3.02130 3.00122 2.93177 3.03268 3.02061 3.10715 3.14038 3.08274 3.00342 3.15622 3.32949 3.11734 3.26943 3.02396 3.03020 1.92268 -2.47614 -2.20399 -0.31963 -0.31971 1.56465 -1.81343 2.12818 0.29453 0.19138 -2.15019 2.29934 2.56174 0.22017 -1.61348 -1.34272 0.70225 2.84236 -1.39585 0.49487 2.53985 2.40426 0.35997 -1.58245 -1.93868 2.30022 0.35780 -0.94838 -2.94953 1.05491 -0.94624 -1.05623 0.91780 -3.06095 -1.08693 2.92338 -1.36495 -1.35482 0.64003 -2.22615 2.04265 -0.06081 -2.07519 2.13746 0.12307 -2.98301 -0.95489 -0.80501 1.22311 0.99994 3.02806 1.74604 -0.51013 -2.86337 -0.22387 -2.48004 1.44990 -2.16362 1.86339 -0.48985 1.59027 -2.63164 -2.40429 -0.34302 -0.20664 1.85463 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.001269 0.000276 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.591451e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 4 4 5 5 6 7 7 9 9 10 11 12 13 13 13 15 15 17 19 19 22 22 22 25 25 2 3 14 16 7 9 15 13 17 17 8 11 10 12 19 22 25 14 21 24 16 28 18 20 21 23 24 27 26 27 0.9882 0.9654 1.8086 1.7329 1.7523 1.0244 1.5416 0.9826 1.7785 0.9661 0.9654 0.9815 1.0263 1.0255 1.5354 1.8035 1.5366 0.9816 1.7114 1.7542 0.9881 0.966 0.9662 0.9658 0.9905 0.9651 0.9872 1.7368 0.966 0.9874 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 14 2 2 8 4 4 10 5 5 5 14 14 21 4 4 16 5 5 6 10 10 20 11 11 11 23 23 24 12 12 26 1 1 1 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 3 14 16 14 16 16 8 11 11 10 12 12 14 21 24 21 24 24 16 28 28 6 18 18 20 21 21 23 24 27 24 27 27 26 27 27 106.4294 100.2671 106.8503 118.672 116.7851 106.0166 109.9417 98.3601 105.0943 107.4116 108.1616 107.2251 106.7894 118.7797 117.0397 109.285 99.1913 103.9089 106.1253 111.2183 105.6664 110.8022 110.4094 104.6385 111.1212 103.3026 106.0446 122.1446 101.5655 94.3364 106.832 119.842 110.4344 110.3581 106.5123 105.8577 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 1 9 13 9 7 9 1 1 13 13 22 1 9 13 9 7 9 1 1 13 13 2 4 5 10 11 12 14 16 21 24 27 2 4 5 10 11 12 14 16 21 24 7 15 17 19 22 25 13 15 19 22 25 7 15 17 19 22 25 13 15 19 22 9 5 3 1 4 1 4 10 4 2 8 9 5 3 1 4 1 4 10 4 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 171.6257 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.0556 180.1434 177.2945 170.9881 178.0072 171.0809 173.118 171.9519 167.9763 173.7604 173.0658 178.0279 179.9523 176.629 172.0862 180.837 190.7635 178.623 187.3249 173.2632 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 3 3 14 14 16 16 2 2 2 3 3 3 16 16 16 2 2 3 3 14 14 2 2 2 8 8 8 10 10 12 12 4 4 12 12 4 4 10 10 14 14 21 21 24 24 5 5 14 14 24 24 5 5 5 14 14 14 21 21 21 11 11 23 23 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 22 22 22 22 22 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 22 22 22 22 22 22 15 15 15 15 19 19 19 19 25 25 25 25 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 25 25 25 25 25 8 11 8 11 8 11 5 21 24 5 21 24 5 21 24 4 28 4 28 4 28 23 24 27 23 24 27 16 28 16 28 20 21 20 21 26 27 26 27 6 18 6 18 6 18 10 20 10 20 10 20 11 23 27 11 23 27 11 23 27 12 26 12 26 12 110.1339 -141.8957 -126.2989 -18.3284 -18.3433 89.6271 -103.8909 121.9487 16.8839 10.9801 -123.1803 131.7549 146.7778 12.6175 -92.4473 -76.9247 40.2409 162.8579 -79.9765 28.3586 145.5242 137.766 20.6376 -90.6485 -111.0565 131.815 20.529 -54.3508 -169.0031 60.4282 -54.2241 -60.5122 52.5902 -175.3715 -62.269 167.4878 -78.2109 -77.6372 36.6641 -127.5927 116.9853 -3.5267 -118.9487 122.4173 6.9953 -170.9219 -54.7262 -46.1253 70.0703 57.295 173.4907 100.0391 -29.2369 -164.0543 -12.831 -142.107 83.0756 -123.9816 106.7424 -28.075 91.1199 -150.7751 -137.7344 -19.6294 -11.8332 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0251825220 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:-1.4566,.0087,1.5265;-2.0461,.296,.7851;-2.0356,-.3756,2.1932;1.1651,1.9294,1.1352;-.0673,-2.581,.0916;.3284,-4.7162,.5368;-2.8781,.7148,-.6419;-2.8321,1.6746,-.6999;1.8538,1.8256,.3732;2.1812,.8448,.384;-2.2138,.3988,-1.285;1.3612,1.9732,-.5217;.1534,-1.6261,-.0023;-.4128,-1.148,.6396;.1562,2.0255,2.2381;-.4944,1.3085,2.041;-.4804,-4.2528,.2959;-.7067,-4.6039,-.5714;2.5819,-.5939,.3749;2.8758,-.8221,1.2639;1.722,-1.0701,.2551;-.6999,-.1731,-2.1137;-.6858,-.6408,-2.955;-.3557,-.8016,-1.4369;.6325,2.1478,-1.8184;1.2897,2.2196,-2.5198;.1598,1.2983,-1.9916;-.3296,2.8503,2.1265; 0.000000 0.989867 0.000000 0.962968 1.560118 0.000000 3.273425 3.619711 4.083660 0.000000 3.270473 3.560039 3.626972 4.790725 0.000000 5.146891 5.551741 5.212767 6.724672 2.216691 0.000000 2.687233 1.704041 3.152230 4.580398 4.393320 6.416132 0.000000 3.102319 2.173382 3.634282 4.405676 5.136252 7.236050 0.962617 0.000000 3.948368 4.209312 4.825362 1.032256 4.815354 6.719233 4.965324 4.809550 0.000000 3.903550 4.281576 4.747962 1.665208 4.108150 5.863474 5.163829 5.195795 1.034056 0.000000 2.937753 2.079413 3.567848 4.429072 3.921984 5.995403 0.977131 1.533717 4.618494 4.722301 0.000000 3.999322 4.016295 4.942214 1.669008 4.812183 6.850865 4.423749 4.207728 1.032126 1.663072 3.980209 0.000000 2.757200 3.025272 3.343007 3.867654 0.984544 3.141624 3.883146 4.504943 3.866070 3.219693 3.368848 3.831889 0.000000 1.792817 2.184973 2.375650 3.493596 1.572653 3.645799 3.345177 3.951549 3.748360 3.280989 3.056244 3.773239 0.980421 0.000000 2.678663 3.154845 3.251378 1.497796 5.087012 6.955213 4.383964 4.205382 2.529635 2.988640 4.547036 3.011814 4.284159 3.598634 0.000000 1.697049 2.238382 2.287895 1.989952 4.371618 6.263923 3.637587 3.620973 2.926200 3.181089 3.853075 3.233044 3.634126 2.829302 0.988101 0.000000 4.541766 4.835482 4.588135 6.452162 1.734110 0.962774 5.595115 6.454131 6.511552 5.751208 5.209700 6.543845 2.718423 3.124462 6.602617 5.828672 0.000000 5.122478 5.257642 5.223750 7.007084 2.222727 1.520577 5.745317 6.629727 6.984728 6.240240 5.273284 6.894663 3.151312 3.673720 7.251712 6.467324 0.962648 0.000000 4.242516 4.730624 4.967368 2.992033 3.323680 4.700790 5.705980 5.967672 2.526704 1.493510 5.171051 2.980593 2.665607 3.056971 4.026997 3.982311 4.771881 5.271657 0.000000 4.419147 5.069972 5.018395 3.242448 3.623501 4.709774 6.253095 6.532246 2.974554 2.008780 5.821649 3.646324 3.108276 3.363114 4.056335 4.062217 4.895973 5.523122 0.963696 0.000000 3.589475 4.043051 4.284659 3.175167 2.347565 3.913463 5.015160 5.402404 2.901122 1.973406 4.474439 3.161526 1.684063 2.170558 3.995899 3.709471 3.870576 4.366845 0.990204 1.552551 0.000000 3.722536 3.230383 4.513843 4.295782 3.325946 5.359348 2.774734 3.155781 4.086675 3.946558 1.818143 3.374787 2.701394 2.934964 4.950266 4.415780 4.743236 4.691593 4.140173 4.961405 3.504570 0.000000 4.593508 4.088562 5.328824 5.173100 3.664480 5.461623 3.463337 3.879878 4.858971 4.644916 2.490906 4.116326 3.223839 3.640478 5.898013 5.366241 4.863758 4.624672 4.665654 5.524200 4.035650 0.962672 0.000000 3.263542 2.999917 4.022599 4.048005 2.363431 4.437050 3.048636 3.578744 3.880760 3.530129 2.217353 3.388897 1.731185 2.106014 4.664792 4.070338 3.863753 3.915325 3.457648 4.211571 2.692938 0.985722 1.561848 0.000000 4.486519 4.169233 5.438673 3.009108 5.147769 7.263183 3.970146 3.671327 2.529508 2.991090 3.383071 1.497622 4.215474 4.242276 4.086138 4.107214 6.831986 6.995295 4.015953 4.832502 3.980149 2.692435 3.287329 3.133872 0.000000 5.366847 5.074458 6.324924 3.668565 5.630858 7.640152 4.812617 4.538523 2.973718 3.334191 4.136965 2.014491 4.734807 4.921491 4.894837 4.981346 7.276856 7.371705 4.238541 5.107248 4.325427 3.138212 3.503448 3.606602 0.963834 0.000000 4.080793 3.685163 5.013361 3.344434 4.409081 6.526467 3.375028 3.280466 2.956318 3.151960 2.634816 2.014788 3.536835 3.638039 4.291698 4.085292 6.037900 6.132159 3.879098 4.740330 3.619046 1.708485 2.324530 2.232232 0.987515 1.550654 0.000000 3.115250 3.357169 3.649803 2.016151 5.805917 7.759612 4.326567 3.953974 2.981755 3.655415 4.604217 3.262094 4.980299 4.266617 0.963647 1.552908 7.336701 7.936358 4.838102 4.950206 4.804274 5.220893 6.175505 5.102455 4.120852 4.960642 4.427968 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 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3.88414 3.90324 3.91699 3.92623 3.92987 3.93751 3.95266 3.97560 4.95229 4.97826 4.97893 4.98774 5.01551 5.03394 5.05782 5.08467 5.15370 5.35530 5.36431 5.38566 5.39550 5.43556 5.46320 5.48462 5.50997 5.59526 5.64137 5.65074 5.65975 5.66839 5.67059 5.69148 5.74307 5.78930 5.79257 49.85433 49.86457 49.89127 49.89939 49.90652 49.92691 49.93321 49.94175 49.98158 1-A. -2.9899 -0.1620 -1.9378 3.5666 -26.6449 -54.6215 -38.3195 13.0499 6.6811 -1.6160 13.2171 -14.7595 1.5425 13.0499 6.6811 -1.6160 -104.9636 -37.1189 -33.4346 -9.8557 -18.4160 -33.9659 3.7621 31.5794 13.3310 18.5037 -842.8252 -927.0908 -485.8735 187.6267 212.3638 106.9593 -72.7992 -61.5185 21.8743 -325.8554 -274.3325 -259.2957 30.7874 5.5374 -8.5437 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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4.724612 4.141427 5.004982 3.535630 0.000000 4.624089 4.118166 5.367883 5.192010 3.669315 5.445061 3.422916 3.886361 4.917471 4.714979 2.456878 4.186745 3.257459 3.666011 5.901631 5.373013 4.849714 4.617392 4.710156 5.591087 4.105995 0.965100 0.000000 3.318498 3.061357 4.100131 4.051378 2.368535 4.470134 3.064845 3.635061 3.910122 3.568090 2.222891 3.431034 1.754229 2.142636 4.658432 4.075718 3.885385 3.951201 3.469514 4.264739 2.729346 0.987243 1.567755 0.000000 4.641615 4.295647 5.592404 3.031406 5.193279 7.340511 3.936419 3.669443 2.561608 3.018013 3.314089 1.536590 4.275328 4.352643 4.156498 4.200309 6.899289 7.073744 4.043441 4.904110 4.037885 2.716787 3.341892 3.176154 0.000000 5.542484 5.215799 6.500118 3.718290 5.718478 7.737069 4.786093 4.531109 3.043774 3.410625 4.086206 2.080129 4.844980 5.071600 4.985579 5.093019 7.368290 7.484501 4.316869 5.206051 4.439523 3.196542 3.605685 3.690482 0.965968 0.000000 4.236956 3.826166 5.172599 3.364218 4.457045 6.594688 3.374087 3.318354 2.984165 3.179139 2.596669 2.048999 3.601097 3.750391 4.352490 4.172844 6.103037 6.205538 3.896201 4.803701 3.674730 1.736766 2.369792 2.277776 0.987354 1.558585 0.000000 3.153351 3.359998 3.666333 2.094621 5.824965 7.921538 4.281796 3.947669 3.068477 3.713577 4.556319 3.379605 4.984134 4.295785 0.965988 1.557224 7.437535 8.023844 4.913503 5.116285 4.838768 5.277569 6.240341 5.152485 4.271876 5.122975 4.565504 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:-.2504,1.0182,1.9177;-.0182,1.8058,1.3679;-.6915,1.3566,2.7069;2.1319,-1.1202,.8212;-2.5461,-.3907,.0054;-4.6793,-1.2654,.0382;.3839,2.9921,.1424;1.34,3.122,.1111;2.1403,-1.6004,-.0836;1.2345,-2.0709,-.19;.1729,2.4545,-.6513;2.2026,-.891,-.8214;-1.5662,-.4008,-.0671;-1.2186,.0657,.7235;2.0307,-.4301,2.1959;1.2156,.1276,2.1637;-4.3199,-.3736,.1321;-4.7053,.1235,-.6013;-.1633,-2.6745,-.388;-.3658,-3.3176,.3034;-.7678,-1.9055,-.232;-.2793,1.1947,-1.8601;-.7763,1.4057,-2.6601;-.8488,.5967,-1.3191;2.2464,.1949,-1.9077;2.452,-.1968,-2.7663;1.3286,.5505,-1.9862;2.7625,.1854,2.3329; 0.7339635 0.5358040 0.4856669 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 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 -1.17631335e+00 -6.37275694e-02 -7.62372225e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 1 0.001396361 -0.000331112 0.000104402 -0.000683390 -0.000182552 -0.000344910 -0.001361347 -0.001102873 0.002114087 0.001758672 0.000114941 -0.001968306 0.000135602 0.000208407 0.000169155 0.002979373 -0.001933740 0.001465862 -0.002098110 -0.000949968 0.001013932 -0.000794061 0.003293108 -0.000260791 0.000273728 0.000146671 0.000291583 -0.000806366 0.002568049 0.000027049 0.002536609 -0.000969365 -0.002319030 0.001385664 -0.000479689 0.001993708 0.000628949 -0.000113979 -0.000768064 -0.001176699 0.000982224 0.000959679 0.000837377 0.000155550 0.002034809 -0.001014804 -0.001478835 -0.000320761 -0.001304989 0.001524564 0.001463874 -0.001686870 -0.001366633 -0.003209124 0.001760106 -0.000936132 -0.001195949 0.001788960 -0.000858171 0.002076186 -0.001556144 -0.001052744 -0.000323930 -0.001508944 0.001546150 0.000472662 -0.000141661 -0.000922555 -0.002428575 0.000777503 -0.001516896 0.001282874 -0.001193144 0.001453308 -0.000524723 0.001518423 0.000990576 -0.002046219 -0.000982274 -0.001320425 -0.000257698 -0.001468526 0.002532123 0.000498214 0.003293108 0.001406848 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.768914653192 -688.768915430812 -0.000000777620 -688.768915434314 -0.000000003502 -688.768915439223 -0.000000004910 -688.768915439395 -0.000000000172 -688.768915439420 -0.000000000025 -688.768915439 6 6.863567144835e+02 -2.823486801223e+03 8.437794500081e+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) PT24580.500S Tue Aug 1 12:48:44 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 -0.751327 0.439927 0.340020 0.509214 0.511950 0.324632 -0.677297 0.305153 -0.723292 0.512136 0.383823 0.520216 -0.848930 0.374410 -0.732819 0.441626 -0.642104 0.324349 -0.740007 0.327981 0.437150 -0.749952 0.347655 0.406438 -0.756189 0.334240 0.453644 0.327351 1.00000 -19.17370 -19.14091 -19.13778 -19.13711 -19.13590 -19.13558 -19.13535 -19.12848 -19.12555 -1.07878 -1.03521 -1.03099 -1.02995 -1.02568 -1.01807 -1.01664 -1.01083 -1.00188 -0.57398 -0.57152 -0.55590 -0.54731 -0.54529 -0.54444 -0.54173 -0.53977 -0.53556 -0.53034 -0.44495 -0.44050 -0.42500 -0.42033 -0.41216 -0.40187 -0.39969 -0.39397 -0.37891 -0.34286 -0.33792 -0.33734 -0.33648 -0.33368 -0.33346 -0.32836 -0.32594 -0.00128 0.02906 0.04126 0.04345 0.06150 0.07339 0.07605 0.10037 0.10485 0.11311 0.11968 0.12355 0.13006 0.13292 0.13956 0.14287 0.14483 0.15223 0.16339 0.16654 0.17279 0.18052 0.18792 0.19191 0.19731 0.20025 0.20097 0.21983 0.22284 0.23150 0.23856 0.24419 0.24835 0.25337 0.25681 0.26371 0.26999 0.27288 0.28131 0.28699 0.29029 0.29288 0.30213 0.30809 0.31122 0.31506 0.32818 0.34873 0.35960 0.39148 0.41460 0.43112 0.43285 0.46468 0.47685 0.48750 0.49396 0.50715 0.51280 0.52716 0.53254 0.54534 0.55503 0.56138 0.58359 0.59174 0.59904 0.61170 0.61696 0.62706 0.64100 0.66306 0.67182 0.70858 0.91571 0.91991 0.93752 0.94727 0.95255 0.96635 0.97563 0.99347 1.00184 1.00905 1.01228 1.01633 1.02318 1.03287 1.04555 1.05345 1.06009 1.07219 1.07932 1.08401 1.10180 1.10560 1.11240 1.12054 1.14601 1.15283 1.16574 1.18955 1.19636 1.23094 1.25256 1.26042 1.28329 1.28544 1.29321 1.30422 1.30927 1.32419 1.33058 1.33963 1.35318 1.35922 1.38768 1.39553 1.39992 1.41425 1.42576 1.43589 1.45071 1.46939 1.47960 1.51375 1.55285 1.56413 1.57980 1.59220 1.60110 1.60439 1.61105 1.62190 1.63836 1.66044 1.66794 1.68032 1.69324 1.72705 1.74092 1.76117 1.77551 1.80496 1.85744 1.86126 1.86859 1.96758 2.00214 2.01421 2.01711 2.02939 2.04252 2.04794 2.08593 2.20296 2.22890 2.23965 2.26727 2.28381 2.31932 2.33814 2.35615 2.36134 2.39392 2.41360 2.43418 2.54263 2.56487 2.56632 2.57026 2.59363 2.61053 2.61240 2.63437 2.69455 2.69991 2.71003 2.73372 2.76389 2.78461 2.80032 2.80897 2.81469 2.82485 2.85789 3.07409 3.08693 3.09198 3.09910 3.10247 3.11267 3.12400 3.13101 3.13743 3.14431 3.15028 3.16357 3.17186 3.18157 3.19784 3.20133 3.27736 3.28009 3.28456 3.29315 3.30063 3.30378 3.31112 3.32087 3.32666 3.35336 3.51978 3.66511 3.67888 3.68162 3.69033 3.71813 3.72873 3.74071 3.75097 3.85754 3.86425 3.86895 3.89921 3.90989 3.91515 3.91928 3.92764 3.94320 3.96105 4.95387 4.97139 4.97510 4.98290 5.01526 5.02772 5.05452 5.08326 5.13223 5.35550 5.36705 5.37506 5.38280 5.41262 5.45296 5.47037 5.50365 5.58908 5.63422 5.64352 5.65327 5.65734 5.66575 5.68610 5.72651 5.74599 5.74931 49.84552 49.85935 49.88686 49.89330 49.90367 49.92098 49.92405 49.93020 49.96937 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 -0.742199 0.426524 0.343058 0.505917 0.505855 0.324711 -0.694408 0.308200 -0.683418 0.505957 0.393370 0.515980 -0.842728 0.377268 -0.732259 0.431495 -0.646955 0.324418 -0.742997 0.332111 0.430549 -0.739846 0.346676 0.399495 -0.750950 0.336587 0.438955 0.328634 1.00000 -1.07460711e+00 -8.32516122e-02 -7.43224711e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7314 -0.2116 -1.8891 3.3277 -23.3603 -53.6056 -37.3750 10.7089 6.7331 0.0339 14.7533 -15.4919 0.7386 10.7089 6.7331 0.0339 -109.9709 -41.6737 -33.8144 -10.3233 -13.5166 -35.3376 6.2720 31.7800 16.3325 19.4697 -786.7376 -934.6595 -496.2075 172.1577 227.5418 96.5829 -61.6086 -58.5420 40.2173 -321.1340 -276.0362 -248.9971 30.2533 -5.0841 -18.3787 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.7689154 4.036E-9 9.805E-6 -12.8996442,13.2857503,-0.3861062,-5.1943991,-2.6891443,3.0567348 C01 [X(H19O9)] 0.1077394 -1.1092353 -0.6870834 0.000003313 -0.000009576 0.000005014 0.000003626 0.000000394 0.000012043 0.000011104 -0.000019072 -0.000000382 0.000014769 0.000000503 -0.000018424 0.000004576 0.000004060 0.000002111 0.000009922 0.000001302 -0.000009692 -0.000000827 -0.000008195 0.000007882 -0.000006130 -0.000010542 0.000013606 -0.000020942 0.000004402 0.000007023 -0.000003616 0.000005184 -0.000007730 -0.000014513 0.000003371 0.000011881 -0.000003900 -0.000001570 0.000000050 0.000007693 -0.000020661 -0.000015433 0.000003835 0.000004968 0.000013071 -0.000008346 -0.000007591 0.000003928 0.000013711 0.000012796 0.000005016 0.000011760 -0.000003533 -0.000007722 0.000016570 0.000000213 0.000002326 0.000007156 -0.000003488 -0.000010785 0.000006000 0.000011167 -0.000014839 0.000003703 0.000019696 -0.000004768 0.000008707 -0.000010979 0.000010233 -0.000015298 0.000004632 0.000006566 -0.000010243 0.000007057 -0.000010010 -0.000017380 0.000012629 -0.000015021 -0.000017150 0.000005637 0.000002044 -0.000008920 0.000005144 0.000008653 0.000000819 -0.000007950 0.000003356 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5436,-.0155,1.583;-2.1075,.3067,.8383;-2.1469,-.3618,2.2524;1.161,1.9598,1.099;-.0567,-2.5873,.1384;.4267,-4.8244,.4189;-2.8419,.8247,-.6661;-2.8051,1.7868,-.7364;1.8613,1.8519,.3593;2.193,.8811,.3896;-2.1517,.4968,-1.2821;1.3951,1.9854,-.5442;.1281,-1.625,.0666;-.472,-1.1731,.6984;.1203,2.0304,2.2341;-.5304,1.3087,2.0551;-.3888,-4.3299,.2645;-.7256,-4.6703,-.5747;2.5974,-.5999,.3705;2.9909,-.8641,1.212;1.7289,-1.0726,.314;-.7024,-.1986,-2.0997;-.7671,-.6957,-2.9244;-.3698,-.8256,-1.4134;.6617,2.1411,-1.8855;1.297,2.2435,-2.6059;.1991,1.2851,-2.0534;-.3849,2.8528,2.1946; Gaussian 16 GINC-DEPAZ04 LAMSABHI Optimization basicity/ CONF68 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:-1.5436,-.0155,1.583;-2.1075,.3067,.8383;-2.1469,-.3618,2.2524;1.161,1.9598,1.099;-.0567,-2.5873,.1384;.4267,-4.8244,.4189;-2.8419,.8247,-.6661;-2.8051,1.7868,-.7364;1.8613,1.8519,.3593;2.193,.8811,.3896;-2.1517,.4968,-1.2821;1.3951,1.9854,-.5442;.1281,-1.625,.0666;-.472,-1.1731,.6984;.1203,2.0304,2.2341;-.5304,1.3087,2.0551;-.3888,-4.3299,.2645;-.7256,-4.6703,-.5747;2.5974,-.5999,.3705;2.9909,-.8641,1.212;1.7289,-1.0726,.314;-.7024,-.1986,-2.0997;-.7671,-.6957,-2.9244;-.3698,-.8256,-1.4134;.6617,2.1411,-1.8855;1.297,2.2435,-2.6059;.1991,1.2851,-2.0534;-.3849,2.8528,2.1946; Optimization basicity/ CONF68 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/CONF68/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 4 4 5 5 6 7 7 9 9 10 11 12 13 13 13 15 15 17 19 19 22 22 22 25 25 2 3 14 16 7 9 15 13 17 17 8 11 10 12 19 22 25 14 21 24 16 28 18 20 21 23 24 27 26 27 0.9882 0.9654 1.8086 1.7329 1.7523 1.0244 1.5416 0.9826 1.7785 0.9661 0.9654 0.9815 1.0263 1.0255 1.5354 1.8035 1.5366 0.9816 1.7114 1.7542 0.9881 0.966 0.9662 0.9658 0.9905 0.9651 0.9872 1.7368 0.966 0.9874 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 14 2 2 8 4 4 10 5 5 5 14 14 21 4 4 16 5 5 6 10 10 20 11 11 11 23 23 24 12 12 26 1 1 1 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 3 14 16 14 16 16 8 11 11 10 12 12 14 21 24 21 24 24 16 28 28 6 18 18 20 21 21 23 24 27 24 27 27 26 27 27 106.4294 100.2671 106.8503 118.672 116.7851 106.0166 109.9417 98.3601 105.0943 107.4116 108.1616 107.2251 106.7894 118.7797 117.0397 109.285 99.1913 103.9089 106.1253 111.2183 105.6664 110.8022 110.4094 104.6385 111.1212 103.3026 106.0446 122.1446 101.5655 94.3364 106.832 119.842 110.4344 110.3581 106.5123 105.8577 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 1 9 13 9 7 9 1 1 13 13 22 1 9 13 9 7 9 1 1 13 13 22 2 4 5 10 11 12 14 16 21 24 27 2 4 5 10 11 12 14 16 21 24 27 7 15 17 19 22 25 13 15 19 22 25 7 15 17 19 22 25 13 15 19 22 25 9 5 3 1 4 1 4 10 4 2 8 9 5 3 1 4 1 4 10 4 2 8 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 171.6257 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.0556 180.1434 177.2945 170.9881 178.0072 171.0809 173.118 171.9519 167.9763 173.7604 173.0658 178.0279 179.9523 176.629 172.0862 180.837 190.7635 178.623 187.3249 173.2632 173.6116 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 3 3 14 14 16 16 2 2 2 3 3 3 16 16 16 2 2 3 3 14 14 2 2 2 8 8 8 10 10 12 12 4 4 12 12 4 4 10 10 14 14 21 21 24 24 5 5 14 14 24 24 5 5 5 14 14 14 21 21 21 11 11 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 22 22 22 22 22 22 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 22 22 22 22 22 22 15 15 15 15 19 19 19 19 25 25 25 25 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 8 11 8 11 8 11 5 21 24 5 21 24 5 21 24 4 28 4 28 4 28 23 24 27 23 24 27 16 28 16 28 20 21 20 21 26 27 26 27 6 18 6 18 6 18 10 20 10 20 10 20 11 23 27 11 23 27 11 23 27 12 26 12 26 12 26 110.1339 -141.8957 -126.2989 -18.3284 -18.3433 89.6271 -103.8909 121.9487 16.8839 10.9801 -123.1803 131.7549 146.7778 12.6175 -92.4473 -76.9247 40.2409 162.8579 -79.9765 28.3586 145.5242 137.766 20.6376 -90.6485 -111.0565 131.815 20.529 -54.3508 -169.0031 60.4282 -54.2241 -60.5122 52.5902 -175.3715 -62.269 167.4878 -78.2109 -77.6372 36.6641 -127.5927 116.9853 -3.5267 -118.9487 122.4173 6.9953 -170.9219 -54.7262 -46.1253 70.0703 57.295 173.4907 100.0391 -29.2369 -164.0543 -12.831 -142.107 83.0756 -123.9816 106.7424 -28.075 91.1199 -150.7751 -137.7344 -19.6294 -11.8332 106.2717 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00018 0.00051 0.00075 0.00090 0.00106 0.00126 0.00142 0.00189 0.00257 0.00299 0.00341 0.00397 0.00429 0.00486 0.00512 0.00515 0.00600 0.00690 0.00709 0.00785 0.00795 0.00828 0.00905 0.01098 0.01160 0.01191 0.01218 0.01232 0.01300 0.01305 0.01365 0.01421 0.01500 0.01566 0.01616 0.01634 0.01649 0.01795 0.01812 0.01947 0.01996 0.02080 0.02221 0.02288 0.02779 0.03125 0.03214 0.03285 0.03612 0.03827 0.03927 0.04332 0.05230 0.05874 0.05999 0.06360 0.06679 0.06792 0.07557 0.32096 0.33733 0.34403 0.40551 0.41898 0.42537 0.43103 0.43986 0.44733 0.46143 0.46586 0.52329 0.52357 0.52420 0.52470 0.52582 0.52602 0.52604 0.52773 Angle between quadratic step and forces= 71.47 degrees. 1 2 3 0.00158503 0.00000169 0.00000000 0.00000139 0.00000052 0.00000052 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 1.86737 1.82438 3.41767 3.27467 3.31145 1.93574 2.91313 1.85680 3.36082 1.82570 1.82434 1.85481 1.93942 1.93783 2.90141 3.40815 2.90373 1.85490 3.23399 3.31501 1.86722 1.82545 1.82579 1.82501 1.87170 1.82377 1.86562 3.28201 1.82541 1.86583 1.85754 1.74999 1.86489 2.07122 2.03828 1.85034 1.91884 1.71671 1.83424 1.87469 1.88778 1.87143 1.86383 2.07310 2.04273 1.90738 1.73121 1.81355 1.85224 1.94113 1.84423 1.93386 1.92701 1.82629 1.93943 1.80297 1.85083 2.13183 1.77265 1.64648 1.86457 2.09164 1.92744 1.92611 1.85899 1.84757 2.99543 3.09020 3.14410 3.09437 2.98430 3.10681 2.98593 3.02148 3.00113 2.93174 3.03269 3.02057 3.10717 3.14076 3.08276 3.00347 3.15620 3.32945 3.11756 3.26944 3.02401 3.03009 1.92220 -2.47655 -2.20433 -0.31989 -0.32015 1.56429 -1.81324 2.12841 0.29468 0.19164 -2.14990 2.29956 2.56176 0.22022 -1.61351 -1.34259 0.70234 2.84241 -1.39585 0.49495 2.53988 2.40447 0.36019 -1.58211 -1.93830 2.30061 0.35830 -0.94860 -2.94966 1.05467 -0.94639 -1.05614 0.91787 -3.06081 -1.08680 2.92321 -1.36504 -1.35502 0.63991 -2.22691 2.04178 -0.06155 -2.07605 2.13659 0.12209 -2.98315 -0.95515 -0.80504 1.22296 0.99999 3.02798 1.74601 -0.51028 -2.86329 -0.22394 -2.48023 1.44994 -2.16389 1.86301 -0.49000 1.59034 -2.63152 -2.40392 -0.34260 -0.20653 1.85479 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00002 0.00001 -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 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 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 -0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00067 0.00090 -0.00006 -0.00018 0.00065 -0.00002 0.00016 -0.00001 -0.00000 0.00000 0.00007 -0.00004 -0.00030 -0.00000 0.00021 0.00007 0.00010 0.00021 -0.00011 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00005 0.00007 -0.00000 -0.00004 0.00001 0.00028 -0.00183 -0.00148 0.00142 0.00122 -0.00038 -0.00026 -0.00004 0.00015 0.00009 0.00013 -0.00001 0.00102 0.00030 -0.00107 -0.00024 -0.00033 -0.00029 -0.00035 -0.00017 0.00005 -0.00020 -0.00004 -0.00025 0.00021 -0.00001 -0.00196 0.00014 -0.00060 0.00004 0.00116 0.00124 -0.00019 -0.00068 -0.00001 -0.00038 0.00019 0.00002 0.00044 0.00058 0.00001 0.00012 -0.00019 0.00013 -0.00006 -0.00026 0.00011 0.00005 -0.00050 0.00019 -0.00014 -0.00003 -0.00040 -0.00140 -0.00017 -0.00029 -0.00004 0.00229 0.00201 0.00081 0.00052 0.00184 0.00155 -0.00062 -0.00084 -0.00037 -0.00107 -0.00129 -0.00082 0.00094 0.00072 0.00119 -0.00177 -0.00280 -0.00109 -0.00212 -0.00175 -0.00278 -0.00152 -0.00062 -0.00185 -0.00195 -0.00105 -0.00227 0.00247 0.00304 0.00279 0.00336 0.00023 0.00029 -0.00014 -0.00007 0.00032 -0.00016 0.00061 0.00013 0.00065 0.00080 0.00013 0.00028 0.00093 0.00109 -0.00010 -0.00027 -0.00036 -0.00053 -0.00101 -0.00118 0.00049 0.00276 0.00001 0.00054 0.00282 0.00007 0.00183 0.00410 0.00135 -0.00091 -0.00154 -0.00339 -0.00402 -0.00095 -0.00159 0.00001 -0.00000 -0.00067 0.00090 -0.00006 -0.00018 0.00065 -0.00002 0.00016 -0.00001 -0.00000 0.00000 0.00007 -0.00004 -0.00030 -0.00000 0.00021 0.00007 0.00010 0.00021 -0.00011 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00005 0.00007 -0.00000 -0.00004 0.00001 0.00028 -0.00183 -0.00149 0.00142 0.00122 -0.00038 -0.00026 -0.00004 0.00015 0.00009 0.00013 -0.00001 0.00102 0.00030 -0.00107 -0.00024 -0.00033 -0.00029 -0.00035 -0.00017 0.00005 -0.00020 -0.00004 -0.00025 0.00021 -0.00000 -0.00196 0.00014 -0.00060 0.00004 0.00116 0.00124 -0.00019 -0.00067 -0.00001 -0.00038 0.00019 0.00002 0.00044 0.00058 0.00001 0.00012 -0.00019 0.00013 -0.00006 -0.00026 0.00011 0.00005 -0.00050 0.00019 -0.00014 -0.00003 -0.00040 -0.00140 -0.00017 -0.00029 -0.00004 0.00230 0.00201 0.00080 0.00052 0.00184 0.00155 -0.00062 -0.00084 -0.00037 -0.00107 -0.00129 -0.00081 0.00094 0.00072 0.00119 -0.00177 -0.00280 -0.00109 -0.00211 -0.00175 -0.00278 -0.00152 -0.00062 -0.00184 -0.00195 -0.00105 -0.00227 0.00247 0.00304 0.00279 0.00336 0.00023 0.00029 -0.00014 -0.00007 0.00032 -0.00016 0.00061 0.00013 0.00065 0.00080 0.00013 0.00028 0.00093 0.00109 -0.00009 -0.00026 -0.00036 -0.00053 -0.00101 -0.00118 0.00049 0.00276 0.00001 0.00054 0.00282 0.00007 0.00183 0.00410 0.00135 -0.00091 -0.00154 -0.00339 -0.00403 -0.00095 -0.00159 1.86737 1.82438 3.41700 3.27557 3.31139 1.93557 2.91378 1.85678 3.36098 1.82569 1.82434 1.85481 1.93949 1.93779 2.90111 3.40815 2.90394 1.85498 3.23409 3.31522 1.86711 1.82546 1.82578 1.82501 1.87168 1.82377 1.86557 3.28209 1.82541 1.86579 1.85755 1.75028 1.86306 2.06973 2.03971 1.85156 1.91847 1.71644 1.83420 1.87484 1.88787 1.87156 1.86381 2.07412 2.04303 1.90631 1.73097 1.81322 1.85195 1.94077 1.84406 1.93391 1.92681 1.82625 1.93918 1.80318 1.85082 2.12986 1.77279 1.64588 1.86461 2.09280 1.92869 1.92592 1.85832 1.84755 2.99506 3.09039 3.14412 3.09481 2.98488 3.10682 2.98605 3.02128 3.00126 2.93168 3.03243 3.02068 3.10723 3.14026 3.08295 3.00333 3.15617 3.32905 3.11616 3.26927 3.02372 3.03005 1.92449 -2.47454 -2.20353 -0.31937 -0.31831 1.56584 -1.81386 2.12757 0.29431 0.19057 -2.15119 2.29874 2.56269 0.22094 -1.61232 -1.34436 0.69953 2.84132 -1.39797 0.49320 2.53710 2.40295 0.35957 -1.58396 -1.94025 2.29956 0.35603 -0.94613 -2.94662 1.05747 -0.94302 -1.05591 0.91817 -3.06095 -1.08687 2.92353 -1.36520 -1.35442 0.64004 -2.22627 2.04258 -0.06142 -2.07576 2.13752 0.12318 -2.98324 -0.95542 -0.80540 1.22243 0.99897 3.02680 1.74650 -0.50752 -2.86328 -0.22340 -2.47742 1.45001 -2.16206 1.86711 -0.48865 1.58943 -2.63306 -2.40731 -0.34662 -0.20748 1.85321 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.006401 0.001585 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.628216e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 604.5938987668 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) -0.0245399250 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.988167 0.000000 0.965421 1.564659 0.000000 3.383877 3.672036 4.202674 0.000000 3.303338 3.615434 3.713585 4.804317 0.000000 5.325671 5.738169 5.468058 6.857595 2.305810 0.000000 2.729459 1.752344 3.226167 4.519663 4.477351 6.616119 0.000000 3.196719 2.270828 3.739277 4.373583 5.239477 7.448958 0.965398 0.000000 4.071596 4.285886 4.954832 1.024352 4.840851 6.828910 4.922111 4.793764 0.000000 4.023649 4.361818 4.883580 1.652798 4.141714 5.972690 5.144681 5.202747 1.026295 0.000000 2.973431 2.129376 3.637302 4.334084 3.989883 6.152794 0.981523 1.545603 4.542599 4.671057 0.000000 4.143016 4.122844 5.086898 1.660025 4.845982 6.945410 4.394840 4.209278 1.025454 1.651707 3.916702 0.000000 2.772082 3.053691 3.398364 3.870781 0.982577 3.232588 3.919020 4.570404 3.895887 3.263151 3.393922 3.874674 0.000000 1.808553 2.210071 2.424533 3.555547 1.576745 3.770651 3.386661 4.032719 3.835321 3.378896 3.087490 3.873792 0.981573 0.000000 2.716268 3.143680 3.295985 1.541560 5.074085 7.097660 4.317381 4.176236 2.564736 3.003130 4.458485 3.057156 4.249658 3.601586 0.000000 1.732879 2.229817 2.332966 2.049106 4.367699 6.419312 3.603136 3.632540 2.981809 3.220757 3.798070 3.304867 3.604711 2.828989 0.988090 0.000000 4.656882 4.978147 4.773736 6.531379 1.778469 0.966119 5.783930 6.652424 6.579278 5.816885 5.366323 6.612119 2.761044 3.187629 6.677755 5.917797 0.000000 5.195411 5.355119 5.345615 7.093553 2.301056 1.529267 5.889169 6.785651 7.078361 6.345536 5.406808 6.985477 3.227118 3.730379 7.314662 6.534698 0.966166 0.000000 4.354276 4.814302 5.109512 3.024245 3.323833 4.749802 5.717558 6.009049 2.559906 1.535358 5.146693 2.994348 2.690823 3.139647 4.065405 4.032838 4.779338 5.338902 0.000000 4.628073 5.244445 5.266090 3.366819 3.661883 4.784117 6.356139 6.664557 3.062568 2.087730 5.875280 3.708146 3.175852 3.514340 4.202713 4.222667 4.932753 5.611710 0.965753 0.000000 3.665673 4.110449 4.391435 3.183446 2.348045 3.972699 5.045073 5.462295 2.927847 2.009513 4.479958 3.193678 1.711353 2.236469 3.987876 3.715713 3.885514 4.444931 0.990459 1.562829 0.000000 3.781972 3.295675 4.588426 4.285151 3.336447 5.386600 2.771292 3.197207 4.101678 3.968046 1.803513 3.404259 2.723395 2.971846 4.942378 4.423128 4.770245 4.724612 4.141427 5.004982 3.535630 0.000000 4.624089 4.118166 5.367883 5.192010 3.669315 5.445061 3.422916 3.886361 4.917471 4.714979 2.456878 4.186745 3.257459 3.666011 5.901631 5.373013 4.849714 4.617392 4.710156 5.591087 4.105995 0.965100 0.000000 3.318498 3.061357 4.100131 4.051378 2.368535 4.470134 3.064845 3.635061 3.910122 3.568090 2.222891 3.431034 1.754229 2.142636 4.658432 4.075718 3.885385 3.951201 3.469514 4.264739 2.729346 0.987243 1.567755 0.000000 4.641615 4.295647 5.592404 3.031406 5.193279 7.340511 3.936419 3.669443 2.561608 3.018013 3.314089 1.536590 4.275328 4.352643 4.156498 4.200309 6.899289 7.073744 4.043441 4.904110 4.037885 2.716787 3.341892 3.176154 0.000000 5.542484 5.215799 6.500118 3.718290 5.718478 7.737069 4.786093 4.531109 3.043774 3.410625 4.086206 2.080129 4.844980 5.071600 4.985579 5.093019 7.368290 7.484501 4.316869 5.206051 4.439523 3.196542 3.605685 3.690482 0.965968 0.000000 4.236956 3.826166 5.172599 3.364218 4.457045 6.594688 3.374087 3.318354 2.984165 3.179139 2.596669 2.048999 3.601097 3.750391 4.352490 4.172844 6.103037 6.205538 3.896201 4.803701 3.674730 1.736766 2.369792 2.277776 0.987354 1.558585 0.000000 3.153351 3.359998 3.666333 2.094621 5.824965 7.921538 4.281796 3.947669 3.068477 3.713577 4.556319 3.379605 4.984134 4.295785 0.965988 1.557224 7.437535 8.023844 4.913503 5.116285 4.838768 5.277569 6.240341 5.152485 4.271876 5.122975 4.565504 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:-.2504,1.0182,1.9177;-.0182,1.8058,1.3679;-.6915,1.3566,2.7069;2.1319,-1.1202,.8212;-2.5461,-.3907,.0054;-4.6793,-1.2654,.0382;.3839,2.9921,.1424;1.34,3.122,.1111;2.1403,-1.6004,-.0836;1.2345,-2.0709,-.19;.1729,2.4545,-.6513;2.2026,-.891,-.8214;-1.5662,-.4008,-.0671;-1.2186,.0657,.7235;2.0307,-.4301,2.1959;1.2156,.1276,2.1637;-4.3199,-.3736,.1321;-4.7053,.1235,-.6013;-.1633,-2.6745,-.388;-.3658,-3.3176,.3034;-.7678,-1.9055,-.232;-.2793,1.1947,-1.8601;-.7763,1.4057,-2.6601;-.8488,.5967,-1.3191;2.2464,.1949,-1.9077;2.452,-.1968,-2.7663;1.3286,.5505,-1.9862;2.7625,.1854,2.3329; 0.7339635 0.5358040 0.4856669 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 -688.768915439402 -688.768915439 1 6.863567189696e+02 -2.823486816424e+03 8.437794607228e+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. 8541 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818850. 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= 3.61D+01 9.56D-01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.38D-14 1.15D-09 XBig12= 1.07D+00 1.24D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.03D-02 1.19D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.55D-05 4.22D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 3.79D-08 1.80D-05. 51 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 3.97D-11 4.81D-07. 4 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 2.82D-14 2.09D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 475 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 97.312 1.423 94.631 0.243 -1.063 95.161 90.751 1.458 88.076 0.342 -0.977 89.041 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT8424.500S Tue Aug 1 13:06:19 2023 -19.17370 -19.14091 -19.13778 -19.13711 -19.13590 -19.13558 -19.13535 -19.12848 -19.12555 -1.07878 -1.03521 -1.03099 -1.02995 -1.02568 -1.01807 -1.01664 -1.01083 -1.00188 -0.57398 -0.57152 -0.55590 -0.54731 -0.54529 -0.54444 -0.54173 -0.53977 -0.53556 -0.53034 -0.44495 -0.44050 -0.42500 -0.42033 -0.41216 -0.40187 -0.39969 -0.39397 -0.37891 -0.34286 -0.33792 -0.33734 -0.33648 -0.33368 -0.33346 -0.32836 -0.32594 -0.00128 0.02906 0.04126 0.04345 0.06150 0.07339 0.07605 0.10037 0.10485 0.11311 0.11968 0.12355 0.13006 0.13292 0.13956 0.14287 0.14483 0.15223 0.16339 0.16654 0.17279 0.18052 0.18792 0.19191 0.19731 0.20025 0.20097 0.21983 0.22284 0.23150 0.23856 0.24419 0.24835 0.25337 0.25681 0.26371 0.26999 0.27288 0.28131 0.28699 0.29029 0.29288 0.30213 0.30809 0.31122 0.31506 0.32818 0.34873 0.35960 0.39148 0.41460 0.43112 0.43285 0.46468 0.47685 0.48750 0.49396 0.50715 0.51280 0.52716 0.53254 0.54534 0.55503 0.56138 0.58359 0.59174 0.59904 0.61170 0.61696 0.62706 0.64100 0.66306 0.67182 0.70858 0.91571 0.91991 0.93752 0.94727 0.95255 0.96635 0.97563 0.99347 1.00184 1.00905 1.01228 1.01633 1.02318 1.03287 1.04555 1.05345 1.06009 1.07219 1.07932 1.08401 1.10180 1.10560 1.11240 1.12054 1.14601 1.15283 1.16574 1.18955 1.19636 1.23094 1.25256 1.26042 1.28329 1.28544 1.29321 1.30422 1.30927 1.32419 1.33058 1.33963 1.35318 1.35922 1.38768 1.39553 1.39992 1.41425 1.42576 1.43589 1.45071 1.46939 1.47960 1.51375 1.55285 1.56413 1.57980 1.59220 1.60110 1.60439 1.61105 1.62190 1.63836 1.66044 1.66794 1.68032 1.69324 1.72705 1.74092 1.76117 1.77551 1.80496 1.85744 1.86126 1.86859 1.96758 2.00214 2.01421 2.01711 2.02939 2.04252 2.04794 2.08593 2.20296 2.22890 2.23965 2.26727 2.28381 2.31932 2.33814 2.35615 2.36134 2.39392 2.41359 2.43418 2.54263 2.56487 2.56632 2.57026 2.59363 2.61053 2.61240 2.63437 2.69455 2.69991 2.71003 2.73372 2.76389 2.78461 2.80032 2.80897 2.81469 2.82485 2.85789 3.07409 3.08693 3.09198 3.09910 3.10247 3.11267 3.12400 3.13101 3.13743 3.14431 3.15028 3.16357 3.17186 3.18157 3.19784 3.20133 3.27736 3.28009 3.28456 3.29315 3.30063 3.30378 3.31112 3.32087 3.32666 3.35336 3.51978 3.66511 3.67888 3.68162 3.69033 3.71813 3.72873 3.74071 3.75097 3.85754 3.86425 3.86895 3.89921 3.90989 3.91515 3.91928 3.92764 3.94320 3.96105 4.95387 4.97139 4.97510 4.98290 5.01526 5.02772 5.05452 5.08326 5.13223 5.35550 5.36705 5.37506 5.38280 5.41262 5.45296 5.47037 5.50365 5.58908 5.63422 5.64352 5.65327 5.65734 5.66575 5.68610 5.72651 5.74599 5.74931 49.84552 49.85935 49.88686 49.89330 49.90367 49.92098 49.92405 49.93020 49.96937 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 -0.742199 0.426524 0.343058 0.505917 0.505855 0.324711 -0.694408 0.308200 -0.683418 0.505957 0.393370 0.515980 -0.842728 0.377268 -0.732259 0.431495 -0.646955 0.324418 -0.742997 0.332111 0.430549 -0.739846 0.346676 0.399495 -0.750950 0.336587 0.438955 0.328634 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 0.027383 0.007162 0.844436 0.040395 0.027870 0.002174 0.019663 0.006325 0.024592 1.00000 -1.07460730e+00 -8.32516031e-02 -7.43224772e-01 9.73115606e+01 1.42250614e+00 9.46313432e+01 2.42994262e-01 -1.06342396e+00 9.51606212e+01 -12.5869 -8.3484 -0.0004 0.0006 0.0011 11.8548 22.8767 30.6895 32.9829 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 17.5578 30.1290 32.6240 47.3527 47.9330 58.3877 73.5293 78.7409 82.5150 122.5047 155.9645 188.5658 195.6402 201.5028 204.3907 222.9319 237.2866 245.2970 251.8844 269.3375 270.7604 281.5624 295.8657 300.6158 304.6595 314.7590 326.4312 340.7041 354.0595 358.4722 388.3499 446.0071 464.6172 486.6492 490.8127 509.4868 615.6563 661.0437 724.9078 734.7726 749.5096 793.7471 806.0319 836.4696 889.1982 900.2158 1007.6543 1023.5877 1363.6889 1589.4081 1593.7752 1597.9836 1602.7592 1615.4943 1623.4679 1632.4592 1633.7066 1731.2759 1740.2461 2553.6084 2579.3626 2782.7224 3278.5076 3301.4731 3313.9373 3352.1530 3371.6741 3451.5003 3477.0196 3489.7295 3779.2803 3816.5464 3818.9641 3820.9576 3826.0502 3827.6668 3833.4897 3856.8045 5.0308 5.2466 5.0859 4.8042 5.5240 5.4367 5.0830 5.7050 5.1658 6.3624 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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 -688.7689154 8.382E-10 9.803E-6 0.2316814 0.2546207 -688.5142947 -688.5133505 -688.5900284 -12.8996438,13.2857501,-0.3861063,-5.1943993,-2.6891444,3.0567354 C01 [X(H19O9)] 0.1077394 -1.1092354 -0.6870835 -0.8880196 0.049587 -0.1540029 0.0317468 -1.1249934 -0.0531904 -0.1139045 -0.0595257 -1.1080568 0.4546149 -0.1102852 0.2617225 -0.1314356 0.4928568 -0.2050259 0.2876554 -0.1895367 0.9205797 0.3007634 -0.0294626 0.0420206 -0.0006274 0.4108721 0.0104159 -0.0135102 0.0060742 0.3924217 0.9453458 -0.0847279 -0.6318833 -0.0857133 0.3941256 0.1375058 -0.6266342 0.1390098 1.048546 0.3662536 0.0552333 0.030791 0.0921477 1.0559213 -0.0184446 0.0369613 0.0206127 0.3703255 0.3738825 0.044071 -0.0046157 0.06389 0.3587075 -0.031119 0.0204415 -0.0595456 0.4030661 -0.9887521 0.1985527 -0.0783956 0.1976991 -0.7589367 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-0.000017139 0.000005639 0.000002035 -0.000008926 0.000005128 0.000008654 0.000000822 -0.000007957 0.000003357 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5436,-.0155,1.583;-2.1075,.3067,.8383;-2.1469,-.3618,2.2524;1.161,1.9598,1.099;-.0567,-2.5873,.1384;.4267,-4.8244,.4189;-2.8419,.8247,-.6661;-2.8051,1.7868,-.7364;1.8613,1.8519,.3593;2.193,.8811,.3896;-2.1517,.4968,-1.2821;1.3951,1.9854,-.5442;.1281,-1.625,.0666;-.472,-1.1731,.6984;.1203,2.0304,2.2341;-.5304,1.3087,2.0551;-.3888,-4.3299,.2645;-.7256,-4.6703,-.5747;2.5974,-.5999,.3705;2.9909,-.8641,1.212;1.7289,-1.0726,.314;-.7024,-.1986,-2.0997;-.7671,-.6957,-2.9244;-.3698,-.8256,-1.4134;.6617,2.1411,-1.8855;1.297,2.2435,-2.6059;.1991,1.2851,-2.0534;-.3849,2.8528,2.1946; 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:-1.5436,-.0155,1.583;-2.1075,.3067,.8383;-2.1469,-.3618,2.2524;1.161,1.9598,1.099;-.0567,-2.5873,.1384;.4267,-4.8244,.4189;-2.8419,.8247,-.6661;-2.8051,1.7868,-.7364;1.8613,1.8519,.3593;2.193,.8811,.3896;-2.1517,.4968,-1.2821;1.3951,1.9854,-.5442;.1281,-1.625,.0666;-.472,-1.1731,.6984;.1203,2.0304,2.2341;-.5304,1.3087,2.0551;-.3888,-4.3299,.2645;-.7256,-4.6703,-.5747;2.5974,-.5999,.3705;2.9909,-.8641,1.212;1.7289,-1.0726,.314;-.7024,-.1986,-2.0997;-.7671,-.6957,-2.9244;-.3698,-.8256,-1.4134;.6617,2.1411,-1.8855;1.297,2.2435,-2.6059;.1991,1.2851,-2.0534;-.3849,2.8528,2.1946; 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/ CONF68 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 45 604.5938987668 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) -0.0245399250 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.988167 0.000000 0.965421 1.564659 0.000000 3.383877 3.672036 4.202674 0.000000 3.303338 3.615434 3.713585 4.804317 0.000000 5.325671 5.738169 5.468058 6.857595 2.305810 0.000000 2.729459 1.752344 3.226167 4.519663 4.477351 6.616119 0.000000 3.196719 2.270828 3.739277 4.373583 5.239477 7.448958 0.965398 0.000000 4.071596 4.285886 4.954832 1.024352 4.840851 6.828910 4.922111 4.793764 0.000000 4.023649 4.361818 4.883580 1.652798 4.141714 5.972690 5.144681 5.202747 1.026295 0.000000 2.973431 2.129376 3.637302 4.334084 3.989883 6.152794 0.981523 1.545603 4.542599 4.671057 0.000000 4.143016 4.122844 5.086898 1.660025 4.845982 6.945410 4.394840 4.209278 1.025454 1.651707 3.916702 0.000000 2.772082 3.053691 3.398364 3.870781 0.982577 3.232588 3.919020 4.570404 3.895887 3.263151 3.393922 3.874674 0.000000 1.808553 2.210071 2.424533 3.555547 1.576745 3.770651 3.386661 4.032719 3.835321 3.378896 3.087490 3.873792 0.981573 0.000000 2.716268 3.143680 3.295985 1.541560 5.074085 7.097660 4.317381 4.176236 2.564736 3.003130 4.458485 3.057156 4.249658 3.601586 0.000000 1.732879 2.229817 2.332966 2.049106 4.367699 6.419312 3.603136 3.632540 2.981809 3.220757 3.798070 3.304867 3.604711 2.828989 0.988090 0.000000 4.656882 4.978147 4.773736 6.531379 1.778469 0.966119 5.783930 6.652424 6.579278 5.816885 5.366323 6.612119 2.761044 3.187629 6.677755 5.917797 0.000000 5.195411 5.355119 5.345615 7.093553 2.301056 1.529267 5.889169 6.785651 7.078361 6.345536 5.406808 6.985477 3.227118 3.730379 7.314662 6.534698 0.966166 0.000000 4.354276 4.814302 5.109512 3.024245 3.323833 4.749802 5.717558 6.009049 2.559906 1.535358 5.146693 2.994348 2.690823 3.139647 4.065405 4.032838 4.779338 5.338902 0.000000 4.628073 5.244445 5.266090 3.366819 3.661883 4.784117 6.356139 6.664557 3.062568 2.087730 5.875280 3.708146 3.175852 3.514340 4.202713 4.222667 4.932753 5.611710 0.965753 0.000000 3.665673 4.110449 4.391435 3.183446 2.348045 3.972699 5.045073 5.462295 2.927847 2.009513 4.479958 3.193678 1.711353 2.236469 3.987876 3.715713 3.885514 4.444931 0.990459 1.562829 0.000000 3.781972 3.295675 4.588426 4.285151 3.336447 5.386600 2.771292 3.197207 4.101678 3.968046 1.803513 3.404259 2.723395 2.971846 4.942378 4.423128 4.770245 4.724612 4.141427 5.004982 3.535630 0.000000 4.624089 4.118166 5.367883 5.192010 3.669315 5.445061 3.422916 3.886361 4.917471 4.714979 2.456878 4.186745 3.257459 3.666011 5.901631 5.373013 4.849714 4.617392 4.710156 5.591087 4.105995 0.965100 0.000000 3.318498 3.061357 4.100131 4.051378 2.368535 4.470134 3.064845 3.635061 3.910122 3.568090 2.222891 3.431034 1.754229 2.142636 4.658432 4.075718 3.885385 3.951201 3.469514 4.264739 2.729346 0.987243 1.567755 0.000000 4.641615 4.295647 5.592404 3.031406 5.193279 7.340511 3.936419 3.669443 2.561608 3.018013 3.314089 1.536590 4.275328 4.352643 4.156498 4.200309 6.899289 7.073744 4.043441 4.904110 4.037885 2.716787 3.341892 3.176154 0.000000 5.542484 5.215799 6.500118 3.718290 5.718478 7.737069 4.786093 4.531109 3.043774 3.410625 4.086206 2.080129 4.844980 5.071600 4.985579 5.093019 7.368290 7.484501 4.316869 5.206051 4.439523 3.196542 3.605685 3.690482 0.965968 0.000000 4.236956 3.826166 5.172599 3.364218 4.457045 6.594688 3.374087 3.318354 2.984165 3.179139 2.596669 2.048999 3.601097 3.750391 4.352490 4.172844 6.103037 6.205538 3.896201 4.803701 3.674730 1.736766 2.369792 2.277776 0.987354 1.558585 0.000000 3.153351 3.359998 3.666333 2.094621 5.824965 7.921538 4.281796 3.947669 3.068477 3.713577 4.556319 3.379605 4.984134 4.295785 0.965988 1.557224 7.437535 8.023844 4.913503 5.116285 4.838768 5.277569 6.240341 5.152485 4.271876 5.122975 4.565504 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:-.2504,1.0182,1.9177;-.0182,1.8058,1.3679;-.6915,1.3566,2.7069;2.1319,-1.1202,.8212;-2.5461,-.3907,.0054;-4.6793,-1.2654,.0382;.3839,2.9921,.1424;1.34,3.122,.1111;2.1403,-1.6004,-.0836;1.2345,-2.0709,-.19;.1729,2.4545,-.6513;2.2026,-.891,-.8214;-1.5662,-.4008,-.0671;-1.2186,.0657,.7235;2.0307,-.4301,2.1959;1.2156,.1276,2.1637;-4.3199,-.3736,.1321;-4.7053,.1235,-.6013;-.1633,-2.6745,-.388;-.3658,-3.3176,.3034;-.7678,-1.9055,-.232;-.2793,1.1947,-1.8601;-.7763,1.4057,-2.6601;-.8488,.5967,-1.3191;2.2464,.1949,-1.9077;2.452,-.1968,-2.7663;1.3286,.5505,-1.9862;2.7625,.1854,2.3329; 0.7339635 0.5358040 0.4856669 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 -688.768915439409 -688.768915439 1 6.863567125024e+02 -2.823486814812e+03 8.437794655781e+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. PT143.300S Tue Aug 1 13:06:38 2023 -19.17370 -19.14091 -19.13778 -19.13711 -19.13590 -19.13558 -19.13535 -19.12848 -19.12555 -1.07878 -1.03521 -1.03099 -1.02995 -1.02568 -1.01807 -1.01664 -1.01083 -1.00188 -0.57398 -0.57152 -0.55590 -0.54731 -0.54529 -0.54444 -0.54173 -0.53977 -0.53556 -0.53034 -0.44495 -0.44050 -0.42500 -0.42033 -0.41216 -0.40187 -0.39969 -0.39397 -0.37891 -0.34286 -0.33792 -0.33734 -0.33648 -0.33368 -0.33346 -0.32836 -0.32594 -0.00128 0.02906 0.04126 0.04345 0.06150 0.07339 0.07605 0.10037 0.10485 0.11311 0.11968 0.12355 0.13006 0.13292 0.13956 0.14287 0.14483 0.15223 0.16339 0.16654 0.17279 0.18052 0.18792 0.19191 0.19731 0.20025 0.20097 0.21983 0.22284 0.23150 0.23856 0.24419 0.24835 0.25337 0.25681 0.26371 0.26999 0.27288 0.28131 0.28699 0.29029 0.29288 0.30213 0.30809 0.31122 0.31506 0.32818 0.34873 0.35960 0.39148 0.41460 0.43112 0.43285 0.46468 0.47685 0.48750 0.49396 0.50715 0.51280 0.52716 0.53254 0.54534 0.55503 0.56138 0.58359 0.59174 0.59904 0.61170 0.61696 0.62706 0.64100 0.66306 0.67182 0.70858 0.91571 0.91991 0.93752 0.94727 0.95255 0.96635 0.97563 0.99347 1.00184 1.00905 1.01228 1.01633 1.02318 1.03287 1.04555 1.05345 1.06009 1.07219 1.07932 1.08401 1.10180 1.10560 1.11240 1.12054 1.14601 1.15283 1.16574 1.18955 1.19636 1.23094 1.25256 1.26042 1.28329 1.28544 1.29321 1.30422 1.30927 1.32419 1.33058 1.33963 1.35318 1.35922 1.38768 1.39553 1.39992 1.41425 1.42576 1.43589 1.45071 1.46939 1.47960 1.51375 1.55285 1.56413 1.57980 1.59220 1.60110 1.60439 1.61105 1.62190 1.63836 1.66044 1.66794 1.68032 1.69324 1.72705 1.74092 1.76117 1.77551 1.80496 1.85744 1.86126 1.86859 1.96758 2.00214 2.01421 2.01711 2.02939 2.04252 2.04794 2.08593 2.20296 2.22890 2.23965 2.26727 2.28381 2.31932 2.33814 2.35615 2.36134 2.39392 2.41360 2.43418 2.54263 2.56487 2.56632 2.57026 2.59363 2.61053 2.61240 2.63437 2.69455 2.69991 2.71003 2.73372 2.76389 2.78461 2.80032 2.80897 2.81469 2.82485 2.85789 3.07409 3.08693 3.09198 3.09910 3.10247 3.11267 3.12400 3.13101 3.13743 3.14431 3.15028 3.16357 3.17186 3.18157 3.19784 3.20133 3.27736 3.28009 3.28456 3.29315 3.30063 3.30378 3.31112 3.32087 3.32666 3.35336 3.51978 3.66511 3.67888 3.68162 3.69033 3.71813 3.72873 3.74071 3.75097 3.85754 3.86425 3.86895 3.89921 3.90989 3.91515 3.91928 3.92764 3.94320 3.96105 4.95387 4.97139 4.97510 4.98290 5.01526 5.02772 5.05452 5.08326 5.13223 5.35550 5.36705 5.37506 5.38280 5.41262 5.45296 5.47037 5.50365 5.58908 5.63422 5.64352 5.65327 5.65734 5.66575 5.68610 5.72651 5.74599 5.74931 49.84552 49.85935 49.88686 49.89330 49.90367 49.92098 49.92405 49.93020 49.96937 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 -0.742199 0.426524 0.343058 0.505917 0.505855 0.324711 -0.694408 0.308200 -0.683418 0.505957 0.393370 0.515980 -0.842728 0.377268 -0.732259 0.431495 -0.646955 0.324418 -0.742997 0.332111 0.430549 -0.739846 0.346676 0.399495 -0.750950 0.336587 0.438955 0.328634 1.00000 -2.7314 -0.2116 -1.8891 3.3277 -23.3603 -53.6056 -37.3750 10.7089 6.7331 0.0339 14.7533 -15.4919 0.7386 10.7089 6.7331 0.0339 -109.9709 -41.6737 -33.8144 -10.3233 -13.5166 -35.3376 6.2720 31.7800 16.3325 19.4697 -786.7377 -934.6595 -496.2075 172.1577 227.5418 96.5829 -61.6086 -58.5420 40.2173 -321.1340 -276.0362 -248.9971 30.2533 -5.0841 -18.3787 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ04 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF68water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7689154 RMSD=1.175e-09 Dipole=0.1077394,-1.1092352,-0.6870834 Quadrupole=-12.8996444,13.2857506,-0.3861062,-5.194399,-2.6891442,3.056734 PG=C01 [X(H19O9)] 0 -1.5435841042 -0.0154861309 1.5829922819 0 -2.107534465 0.3067223172 0.8382668576 0 -2.1469390392 -0.361836487 2.2523509525 0 1.1609947446 1.9597715565 1.099017107 0 -0.056656886 -2.5873229858 0.1384349172 0 0.4267095407 -4.8243896412 0.4188804293 0 -2.8419138426 0.8246770094 -0.6660993986 0 -2.8050769022 1.7868105355 -0.7363551337 0 1.8613414996 1.8518585531 0.359310539 0 2.1929636879 0.881091676 0.3896300005 0 -2.1517175343 0.4968031969 -1.2821478617 0 1.3951210814 1.9854083325 -0.5442151139 0 0.1281297654 -1.624955259 0.066607569 0 -0.4719858576 -1.1730855843 0.6983996256 0 0.1203253781 2.0303796571 2.2341072558 0 -0.5303707757 1.3086549164 2.0551364858 0 -0.3888100796 -4.3299472816 0.2644795455 0 -0.7255527194 -4.6703183546 -0.5747043264 0 2.5974331365 -0.5999086948 0.3704977272 0 2.990867811 -0.8641038477 1.2119784351 0 1.7289060024 -1.0726408834 0.3139806776 0 -0.7023561567 -0.1986452195 -2.0996830659 0 -0.7670953071 -0.6957085255 -2.9243976767 0 -0.3697746836 -0.8255809146 -1.4133965606 0 0.6617360425 2.1410780718 -1.8854915129 0 1.2970004108 2.2435187991 -2.6059347389 0 0.1991241713 1.2851152282 -2.053379778 0 -0.384871573 2.8527825989 2.1945835162 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:-1.5436,-.0155,1.583;-2.1075,.3067,.8383;-2.1469,-.3618,2.2524;1.161,1.9598,1.099;-.0567,-2.5873,.1384;.4267,-4.8244,.4189;-2.8419,.8247,-.6661;-2.8051,1.7868,-.7364;1.8613,1.8519,.3593;2.193,.8811,.3896;-2.1517,.4968,-1.2821;1.3951,1.9854,-.5442;.1281,-1.625,.0666;-.472,-1.1731,.6984;.1203,2.0304,2.2341;-.5304,1.3087,2.0551;-.3888,-4.3299,.2645;-.7256,-4.6703,-.5747;2.5974,-.5999,.3705;2.9909,-.8641,1.212;1.7289,-1.0726,.314;-.7024,-.1986,-2.0997;-.7671,-.6957,-2.9244;-.3698,-.8256,-1.4134;.6617,2.1411,-1.8855;1.297,2.2435,-2.6059;.1991,1.2851,-2.0534;-.3849,2.8528,2.1946; 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/ CONF68 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 45 604.5938987668 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) -0.0245399250 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.988167 0.000000 0.965421 1.564659 0.000000 3.383877 3.672036 4.202674 0.000000 3.303338 3.615434 3.713585 4.804317 0.000000 5.325671 5.738169 5.468058 6.857595 2.305810 0.000000 2.729459 1.752344 3.226167 4.519663 4.477351 6.616119 0.000000 3.196719 2.270828 3.739277 4.373583 5.239477 7.448958 0.965398 0.000000 4.071596 4.285886 4.954832 1.024352 4.840851 6.828910 4.922111 4.793764 0.000000 4.023649 4.361818 4.883580 1.652798 4.141714 5.972690 5.144681 5.202747 1.026295 0.000000 2.973431 2.129376 3.637302 4.334084 3.989883 6.152794 0.981523 1.545603 4.542599 4.671057 0.000000 4.143016 4.122844 5.086898 1.660025 4.845982 6.945410 4.394840 4.209278 1.025454 1.651707 3.916702 0.000000 2.772082 3.053691 3.398364 3.870781 0.982577 3.232588 3.919020 4.570404 3.895887 3.263151 3.393922 3.874674 0.000000 1.808553 2.210071 2.424533 3.555547 1.576745 3.770651 3.386661 4.032719 3.835321 3.378896 3.087490 3.873792 0.981573 0.000000 2.716268 3.143680 3.295985 1.541560 5.074085 7.097660 4.317381 4.176236 2.564736 3.003130 4.458485 3.057156 4.249658 3.601586 0.000000 1.732879 2.229817 2.332966 2.049106 4.367699 6.419312 3.603136 3.632540 2.981809 3.220757 3.798070 3.304867 3.604711 2.828989 0.988090 0.000000 4.656882 4.978147 4.773736 6.531379 1.778469 0.966119 5.783930 6.652424 6.579278 5.816885 5.366323 6.612119 2.761044 3.187629 6.677755 5.917797 0.000000 5.195411 5.355119 5.345615 7.093553 2.301056 1.529267 5.889169 6.785651 7.078361 6.345536 5.406808 6.985477 3.227118 3.730379 7.314662 6.534698 0.966166 0.000000 4.354276 4.814302 5.109512 3.024245 3.323833 4.749802 5.717558 6.009049 2.559906 1.535358 5.146693 2.994348 2.690823 3.139647 4.065405 4.032838 4.779338 5.338902 0.000000 4.628073 5.244445 5.266090 3.366819 3.661883 4.784117 6.356139 6.664557 3.062568 2.087730 5.875280 3.708146 3.175852 3.514340 4.202713 4.222667 4.932753 5.611710 0.965753 0.000000 3.665673 4.110449 4.391435 3.183446 2.348045 3.972699 5.045073 5.462295 2.927847 2.009513 4.479958 3.193678 1.711353 2.236469 3.987876 3.715713 3.885514 4.444931 0.990459 1.562829 0.000000 3.781972 3.295675 4.588426 4.285151 3.336447 5.386600 2.771292 3.197207 4.101678 3.968046 1.803513 3.404259 2.723395 2.971846 4.942378 4.423128 4.770245 4.724612 4.141427 5.004982 3.535630 0.000000 4.624089 4.118166 5.367883 5.192010 3.669315 5.445061 3.422916 3.886361 4.917471 4.714979 2.456878 4.186745 3.257459 3.666011 5.901631 5.373013 4.849714 4.617392 4.710156 5.591087 4.105995 0.965100 0.000000 3.318498 3.061357 4.100131 4.051378 2.368535 4.470134 3.064845 3.635061 3.910122 3.568090 2.222891 3.431034 1.754229 2.142636 4.658432 4.075718 3.885385 3.951201 3.469514 4.264739 2.729346 0.987243 1.567755 0.000000 4.641615 4.295647 5.592404 3.031406 5.193279 7.340511 3.936419 3.669443 2.561608 3.018013 3.314089 1.536590 4.275328 4.352643 4.156498 4.200309 6.899289 7.073744 4.043441 4.904110 4.037885 2.716787 3.341892 3.176154 0.000000 5.542484 5.215799 6.500118 3.718290 5.718478 7.737069 4.786093 4.531109 3.043774 3.410625 4.086206 2.080129 4.844980 5.071600 4.985579 5.093019 7.368290 7.484501 4.316869 5.206051 4.439523 3.196542 3.605685 3.690482 0.965968 0.000000 4.236956 3.826166 5.172599 3.364218 4.457045 6.594688 3.374087 3.318354 2.984165 3.179139 2.596669 2.048999 3.601097 3.750391 4.352490 4.172844 6.103037 6.205538 3.896201 4.803701 3.674730 1.736766 2.369792 2.277776 0.987354 1.558585 0.000000 3.153351 3.359998 3.666333 2.094621 5.824965 7.921538 4.281796 3.947669 3.068477 3.713577 4.556319 3.379605 4.984134 4.295785 0.965988 1.557224 7.437535 8.023844 4.913503 5.116285 4.838768 5.277569 6.240341 5.152485 4.271876 5.122975 4.565504 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:-.2504,1.0182,1.9177;-.0182,1.8058,1.3679;-.6915,1.3566,2.7069;2.1319,-1.1202,.8212;-2.5461,-.3907,.0054;-4.6793,-1.2654,.0382;.3839,2.9921,.1424;1.34,3.122,.1111;2.1403,-1.6004,-.0836;1.2345,-2.0709,-.19;.1729,2.4545,-.6513;2.2026,-.891,-.8214;-1.5662,-.4008,-.0671;-1.2186,.0657,.7235;2.0307,-.4301,2.1959;1.2156,.1276,2.1637;-4.3199,-.3736,.1321;-4.7053,.1235,-.6013;-.1633,-2.6745,-.388;-.3658,-3.3176,.3034;-.7678,-1.9055,-.232;-.2793,1.1947,-1.8601;-.7763,1.4057,-2.6601;-.8488,.5967,-1.3191;2.2464,.1949,-1.9077;2.452,-.1968,-2.7663;1.3286,.5505,-1.9862;2.7625,.1854,2.3329; 0.7339635 0.5358040 0.4856669 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 -688.768915439409 -688.768915439 1 6.863567125024e+02 -2.823486814812e+03 8.437794655781e+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. PT1948.400S Tue Aug 1 13:11:14 2023 -19.17370 -19.14091 -19.13778 -19.13711 -19.13590 -19.13558 -19.13535 -19.12848 -19.12555 -1.07878 -1.03521 -1.03099 -1.02995 -1.02568 -1.01807 -1.01664 -1.01083 -1.00188 -0.57398 -0.57152 -0.55590 -0.54731 -0.54529 -0.54444 -0.54173 -0.53977 -0.53556 -0.53034 -0.44495 -0.44050 -0.42500 -0.42033 -0.41216 -0.40187 -0.39969 -0.39397 -0.37891 -0.34286 -0.33792 -0.33734 -0.33648 -0.33368 -0.33346 -0.32836 -0.32594 -0.00128 0.02906 0.04126 0.04345 0.06150 0.07339 0.07605 0.10037 0.10485 0.11311 0.11968 0.12355 0.13006 0.13292 0.13956 0.14287 0.14483 0.15223 0.16339 0.16654 0.17279 0.18052 0.18792 0.19191 0.19731 0.20025 0.20097 0.21983 0.22284 0.23150 0.23856 0.24419 0.24835 0.25337 0.25681 0.26371 0.26999 0.27288 0.28131 0.28699 0.29029 0.29288 0.30213 0.30809 0.31122 0.31506 0.32818 0.34873 0.35960 0.39148 0.41460 0.43112 0.43285 0.46468 0.47685 0.48750 0.49396 0.50715 0.51280 0.52716 0.53254 0.54534 0.55503 0.56138 0.58359 0.59174 0.59904 0.61170 0.61696 0.62706 0.64100 0.66306 0.67182 0.70858 0.91571 0.91991 0.93752 0.94727 0.95255 0.96635 0.97563 0.99347 1.00184 1.00905 1.01228 1.01633 1.02318 1.03287 1.04555 1.05345 1.06009 1.07219 1.07932 1.08401 1.10180 1.10560 1.11240 1.12054 1.14601 1.15283 1.16574 1.18955 1.19636 1.23094 1.25256 1.26042 1.28329 1.28544 1.29321 1.30422 1.30927 1.32419 1.33058 1.33963 1.35318 1.35922 1.38768 1.39553 1.39992 1.41425 1.42576 1.43589 1.45071 1.46939 1.47960 1.51375 1.55285 1.56413 1.57980 1.59220 1.60110 1.60439 1.61105 1.62190 1.63836 1.66044 1.66794 1.68032 1.69324 1.72705 1.74092 1.76117 1.77551 1.80496 1.85744 1.86126 1.86859 1.96758 2.00214 2.01421 2.01711 2.02939 2.04252 2.04794 2.08593 2.20296 2.22890 2.23965 2.26727 2.28381 2.31932 2.33814 2.35615 2.36134 2.39392 2.41360 2.43418 2.54263 2.56487 2.56632 2.57026 2.59363 2.61053 2.61240 2.63437 2.69455 2.69991 2.71003 2.73372 2.76389 2.78461 2.80032 2.80897 2.81469 2.82485 2.85789 3.07409 3.08693 3.09198 3.09910 3.10247 3.11267 3.12400 3.13101 3.13743 3.14431 3.15028 3.16357 3.17186 3.18157 3.19784 3.20133 3.27736 3.28009 3.28456 3.29315 3.30063 3.30378 3.31112 3.32087 3.32666 3.35336 3.51978 3.66511 3.67888 3.68162 3.69033 3.71813 3.72873 3.74071 3.75097 3.85754 3.86425 3.86895 3.89921 3.90989 3.91515 3.91928 3.92764 3.94320 3.96105 4.95387 4.97139 4.97510 4.98290 5.01526 5.02772 5.05452 5.08326 5.13223 5.35550 5.36705 5.37506 5.38280 5.41262 5.45296 5.47037 5.50365 5.58908 5.63422 5.64352 5.65327 5.65734 5.66575 5.68610 5.72651 5.74599 5.74931 49.84552 49.85935 49.88686 49.89330 49.90367 49.92098 49.92405 49.93020 49.96937 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 -0.742199 0.426524 0.343058 0.505917 0.505855 0.324711 -0.694408 0.308200 -0.683418 0.505957 0.393370 0.515980 -0.842728 0.377268 -0.732259 0.431495 -0.646955 0.324418 -0.742997 0.332111 0.430549 -0.739846 0.346676 0.399495 -0.750950 0.336587 0.438955 0.328634 1.00000 -2.7314 -0.2116 -1.8891 3.3277 -23.3603 -53.6056 -37.3750 10.7089 6.7331 0.0339 14.7533 -15.4919 0.7386 10.7089 6.7331 0.0339 -109.9709 -41.6737 -33.8144 -10.3233 -13.5166 -35.3376 6.2720 31.7800 16.3325 19.4697 -786.7377 -934.6595 -496.2075 172.1577 227.5418 96.5829 -61.6086 -58.5420 40.2173 -321.1340 -276.0362 -248.9971 30.2533 -5.0841 -18.3787 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ04 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF68 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7689154 RMSD=1.175e-09 Dipole=0.1077394,-1.1092352,-0.6870834 Quadrupole=-12.8996444,13.2857506,-0.3861062,-5.194399,-2.6891442,3.056734 PG=C01 [X(H19O9)] 0 -1.5435841042 -0.0154861309 1.5829922819 0 -2.107534465 0.3067223172 0.8382668576 0 -2.1469390392 -0.361836487 2.2523509525 0 1.1609947446 1.9597715565 1.099017107 0 -0.056656886 -2.5873229858 0.1384349172 0 0.4267095407 -4.8243896412 0.4188804293 0 -2.8419138426 0.8246770094 -0.6660993986 0 -2.8050769022 1.7868105355 -0.7363551337 0 1.8613414996 1.8518585531 0.359310539 0 2.1929636879 0.881091676 0.3896300005 0 -2.1517175343 0.4968031969 -1.2821478617 0 1.3951210814 1.9854083325 -0.5442151139 0 0.1281297654 -1.624955259 0.066607569 0 -0.4719858576 -1.1730855843 0.6983996256 0 0.1203253781 2.0303796571 2.2341072558 0 -0.5303707757 1.3086549164 2.0551364858 0 -0.3888100796 -4.3299472816 0.2644795455 0 -0.7255527194 -4.6703183546 -0.5747043264 0 2.5974331365 -0.5999086948 0.3704977272 0 2.990867811 -0.8641038477 1.2119784351 0 1.7289060024 -1.0726408834 0.3139806776 0 -0.7023561567 -0.1986452195 -2.0996830659 0 -0.7670953071 -0.6957085255 -2.9243976767 0 -0.3697746836 -0.8255809146 -1.4133965606 0 0.6617360425 2.1410780718 -1.8854915129 0 1.2970004108 2.2435187991 -2.6059347389 0 0.1991241713 1.2851152282 -2.053379778 0 -0.384871573 2.8527825989 2.1945835162 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:-1.5436,-.0155,1.583;-2.1075,.3067,.8383;-2.1469,-.3618,2.2524;1.161,1.9598,1.099;-.0567,-2.5873,.1384;.4267,-4.8244,.4189;-2.8419,.8247,-.6661;-2.8051,1.7868,-.7364;1.8613,1.8519,.3593;2.193,.8811,.3896;-2.1517,.4968,-1.2821;1.3951,1.9854,-.5442;.1281,-1.625,.0666;-.472,-1.1731,.6984;.1203,2.0304,2.2341;-.5304,1.3087,2.0551;-.3888,-4.3299,.2645;-.7256,-4.6703,-.5747;2.5974,-.5999,.3705;2.9909,-.8641,1.212;1.7289,-1.0726,.314;-.7024,-.1986,-2.0997;-.7671,-.6957,-2.9244;-.3698,-.8256,-1.4134;.6617,2.1411,-1.8855;1.297,2.2435,-2.6059;.1991,1.2851,-2.0534;-.3849,2.8528,2.1946; 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/ CONF68 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 45 604.5938987668 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) -0.0245399250 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.988167 0.000000 0.965421 1.564659 0.000000 3.383877 3.672036 4.202674 0.000000 3.303338 3.615434 3.713585 4.804317 0.000000 5.325671 5.738169 5.468058 6.857595 2.305810 0.000000 2.729459 1.752344 3.226167 4.519663 4.477351 6.616119 0.000000 3.196719 2.270828 3.739277 4.373583 5.239477 7.448958 0.965398 0.000000 4.071596 4.285886 4.954832 1.024352 4.840851 6.828910 4.922111 4.793764 0.000000 4.023649 4.361818 4.883580 1.652798 4.141714 5.972690 5.144681 5.202747 1.026295 0.000000 2.973431 2.129376 3.637302 4.334084 3.989883 6.152794 0.981523 1.545603 4.542599 4.671057 0.000000 4.143016 4.122844 5.086898 1.660025 4.845982 6.945410 4.394840 4.209278 1.025454 1.651707 3.916702 0.000000 2.772082 3.053691 3.398364 3.870781 0.982577 3.232588 3.919020 4.570404 3.895887 3.263151 3.393922 3.874674 0.000000 1.808553 2.210071 2.424533 3.555547 1.576745 3.770651 3.386661 4.032719 3.835321 3.378896 3.087490 3.873792 0.981573 0.000000 2.716268 3.143680 3.295985 1.541560 5.074085 7.097660 4.317381 4.176236 2.564736 3.003130 4.458485 3.057156 4.249658 3.601586 0.000000 1.732879 2.229817 2.332966 2.049106 4.367699 6.419312 3.603136 3.632540 2.981809 3.220757 3.798070 3.304867 3.604711 2.828989 0.988090 0.000000 4.656882 4.978147 4.773736 6.531379 1.778469 0.966119 5.783930 6.652424 6.579278 5.816885 5.366323 6.612119 2.761044 3.187629 6.677755 5.917797 0.000000 5.195411 5.355119 5.345615 7.093553 2.301056 1.529267 5.889169 6.785651 7.078361 6.345536 5.406808 6.985477 3.227118 3.730379 7.314662 6.534698 0.966166 0.000000 4.354276 4.814302 5.109512 3.024245 3.323833 4.749802 5.717558 6.009049 2.559906 1.535358 5.146693 2.994348 2.690823 3.139647 4.065405 4.032838 4.779338 5.338902 0.000000 4.628073 5.244445 5.266090 3.366819 3.661883 4.784117 6.356139 6.664557 3.062568 2.087730 5.875280 3.708146 3.175852 3.514340 4.202713 4.222667 4.932753 5.611710 0.965753 0.000000 3.665673 4.110449 4.391435 3.183446 2.348045 3.972699 5.045073 5.462295 2.927847 2.009513 4.479958 3.193678 1.711353 2.236469 3.987876 3.715713 3.885514 4.444931 0.990459 1.562829 0.000000 3.781972 3.295675 4.588426 4.285151 3.336447 5.386600 2.771292 3.197207 4.101678 3.968046 1.803513 3.404259 2.723395 2.971846 4.942378 4.423128 4.770245 4.724612 4.141427 5.004982 3.535630 0.000000 4.624089 4.118166 5.367883 5.192010 3.669315 5.445061 3.422916 3.886361 4.917471 4.714979 2.456878 4.186745 3.257459 3.666011 5.901631 5.373013 4.849714 4.617392 4.710156 5.591087 4.105995 0.965100 0.000000 3.318498 3.061357 4.100131 4.051378 2.368535 4.470134 3.064845 3.635061 3.910122 3.568090 2.222891 3.431034 1.754229 2.142636 4.658432 4.075718 3.885385 3.951201 3.469514 4.264739 2.729346 0.987243 1.567755 0.000000 4.641615 4.295647 5.592404 3.031406 5.193279 7.340511 3.936419 3.669443 2.561608 3.018013 3.314089 1.536590 4.275328 4.352643 4.156498 4.200309 6.899289 7.073744 4.043441 4.904110 4.037885 2.716787 3.341892 3.176154 0.000000 5.542484 5.215799 6.500118 3.718290 5.718478 7.737069 4.786093 4.531109 3.043774 3.410625 4.086206 2.080129 4.844980 5.071600 4.985579 5.093019 7.368290 7.484501 4.316869 5.206051 4.439523 3.196542 3.605685 3.690482 0.965968 0.000000 4.236956 3.826166 5.172599 3.364218 4.457045 6.594688 3.374087 3.318354 2.984165 3.179139 2.596669 2.048999 3.601097 3.750391 4.352490 4.172844 6.103037 6.205538 3.896201 4.803701 3.674730 1.736766 2.369792 2.277776 0.987354 1.558585 0.000000 3.153351 3.359998 3.666333 2.094621 5.824965 7.921538 4.281796 3.947669 3.068477 3.713577 4.556319 3.379605 4.984134 4.295785 0.965988 1.557224 7.437535 8.023844 4.913503 5.116285 4.838768 5.277569 6.240341 5.152485 4.271876 5.122975 4.565504 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:-.2504,1.0182,1.9177;-.0182,1.8058,1.3679;-.6915,1.3566,2.7069;2.1319,-1.1202,.8212;-2.5461,-.3907,.0054;-4.6793,-1.2654,.0382;.3839,2.9921,.1424;1.34,3.122,.1111;2.1403,-1.6004,-.0836;1.2345,-2.0709,-.19;.1729,2.4545,-.6513;2.2026,-.891,-.8214;-1.5662,-.4008,-.0671;-1.2186,.0657,.7235;2.0307,-.4301,2.1959;1.2156,.1276,2.1637;-4.3199,-.3736,.1321;-4.7053,.1235,-.6013;-.1633,-2.6745,-.388;-.3658,-3.3176,.3034;-.7678,-1.9055,-.232;-.2793,1.1947,-1.8601;-.7763,1.4057,-2.6601;-.8488,.5967,-1.3191;2.2464,.1949,-1.9077;2.452,-.1968,-2.7663;1.3286,.5505,-1.9862;2.7625,.1854,2.3329; 0.7339635 0.5358040 0.4856669 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= 9.93D-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= 570 570 570 570 570 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.776387161212 -688.793269659954 -0.016882498742 -688.793333045845 -0.000063385891 -688.793345341285 -0.000012295441 -688.793351818421 -0.000006477136 -688.793351868224 -0.000000049802 -688.793351901715 -0.000000033491 -688.793351901795 -0.000000000080 -688.793351901860 -0.000000000065 -688.793351902 9 6.862989735720e+02 -2.823604613707e+03 8.439305669408e+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. PT2482.400S Tue Aug 1 13:16:26 2023 -19.17325 -19.14062 -19.13761 -19.13696 -19.13579 -19.13528 -19.13515 -19.12835 -19.12540 -1.07789 -1.03441 -1.03013 -1.02901 -1.02472 -1.01707 -1.01578 -1.00989 -1.00106 -0.57300 -0.57056 -0.55500 -0.54633 -0.54430 -0.54346 -0.54061 -0.53882 -0.53463 -0.52941 -0.44491 -0.44053 -0.42501 -0.42047 -0.41234 -0.40230 -0.39975 -0.39417 -0.37903 -0.34315 -0.33818 -0.33759 -0.33679 -0.33400 -0.33364 -0.32867 -0.32611 -0.00232 0.02805 0.03938 0.04226 0.06006 0.07140 0.07407 0.09896 0.10425 0.11201 0.11796 0.12177 0.12883 0.13160 0.13823 0.14149 0.14382 0.15061 0.16182 0.16519 0.17140 0.17875 0.18523 0.19000 0.19547 0.19758 0.19922 0.21666 0.21943 0.22609 0.23463 0.23977 0.24351 0.24899 0.25392 0.26077 0.26652 0.27056 0.27815 0.28139 0.28405 0.28898 0.29538 0.30110 0.30747 0.30960 0.32011 0.33460 0.34562 0.37930 0.39639 0.42088 0.42395 0.44973 0.45920 0.47123 0.47813 0.48366 0.48932 0.49678 0.49828 0.50480 0.51591 0.52588 0.53658 0.54051 0.54886 0.55986 0.56768 0.57387 0.57981 0.59024 0.59370 0.60478 0.60910 0.62362 0.63534 0.65089 0.66471 0.67199 0.68134 0.68786 0.70225 0.71740 0.72141 0.73658 0.73891 0.75641 0.76903 0.77699 0.78691 0.80362 0.81520 0.83215 0.83659 0.84194 0.85061 0.85379 0.86015 0.86272 0.87103 0.88502 0.89327 0.90091 0.90522 0.91527 0.91803 0.92256 0.92808 0.93868 0.94300 0.95087 0.96221 0.96829 0.98228 0.98677 0.99120 1.00151 1.00572 1.01082 1.01949 1.03081 1.03427 1.04463 1.04962 1.05947 1.06299 1.06934 1.07839 1.08886 1.10466 1.11182 1.11856 1.12354 1.13967 1.14740 1.15189 1.15366 1.15732 1.16168 1.16485 1.17991 1.18379 1.19541 1.20464 1.21317 1.22121 1.23828 1.24331 1.26046 1.27404 1.29152 1.30722 1.30872 1.32462 1.32991 1.33851 1.35808 1.36301 1.36977 1.39348 1.40122 1.42409 1.43130 1.43731 1.45359 1.46204 1.47652 1.48599 1.50322 1.52461 1.53780 1.54786 1.55331 1.56051 1.56991 1.57766 1.58118 1.60105 1.61873 1.62619 1.66493 1.66889 1.67639 1.68693 1.69169 1.72468 1.73628 1.75545 1.77207 1.78053 1.80884 1.81408 1.82432 1.85995 1.91427 1.92197 1.94788 1.95956 1.99134 2.06219 2.13410 2.17464 2.20370 2.22525 2.25963 2.26748 2.27989 2.30243 2.32387 2.34469 2.36866 2.67700 2.69227 2.70224 2.71938 2.73476 2.74278 2.74917 2.77872 2.79581 2.79882 2.81397 2.83703 2.85890 2.90719 2.91219 2.92599 2.97555 2.99961 3.02724 3.09895 3.11338 3.12433 3.12848 3.13475 3.13923 3.17074 3.18503 3.20014 3.22145 3.23688 3.24026 3.25662 3.26787 3.28403 3.31490 3.32466 3.32918 3.34176 3.34427 3.35454 3.36328 3.37313 3.38146 3.39132 3.39361 3.41518 3.43304 3.44072 3.45588 3.46165 3.46889 3.47147 3.48881 3.49908 3.50977 3.51881 3.53891 3.54227 3.55032 3.57763 3.57889 3.60101 3.60965 3.63446 3.65918 3.77762 3.79871 3.81623 3.82426 3.83092 3.87635 3.90634 3.93619 3.98449 4.00866 4.01047 4.01692 4.01914 4.02773 4.03285 4.05809 4.08769 4.12382 4.14355 4.16178 4.17084 4.19166 4.19644 4.20574 4.21111 4.22310 4.23025 4.28817 4.31369 4.32696 4.33715 4.34408 4.36138 4.37834 4.39846 4.43448 4.46270 4.55854 4.61402 4.63338 4.63999 4.64447 4.65111 4.65953 4.69078 4.72642 4.75846 4.82516 4.83450 4.85379 4.86087 4.87628 4.87965 4.89023 4.90916 4.91860 5.04511 5.04961 5.07623 5.08687 5.10171 5.11311 5.12741 5.13994 5.15344 5.15914 5.16381 5.18098 5.19993 5.21216 5.21847 5.24090 5.26436 5.27054 5.28272 5.29566 5.29939 5.30422 5.32069 5.32609 5.34517 5.34820 5.36262 5.37123 5.38177 5.39440 5.40245 5.41457 5.42437 5.42980 5.44369 5.45573 5.46508 5.46915 5.47947 5.49707 5.53258 5.54709 5.55202 5.56111 5.57459 5.57778 5.58349 5.58701 5.59108 5.59925 5.60826 5.62112 5.62884 5.64602 5.66521 5.66856 5.69416 5.70684 5.71820 5.72149 5.74520 5.74927 5.78042 5.78820 5.82031 5.85482 5.87244 5.88762 5.90129 5.94453 5.96141 6.74691 6.75022 6.92282 6.93324 6.94324 6.95531 6.97080 6.97628 6.98365 6.98613 6.99177 7.01533 7.02330 7.02593 7.03342 7.03729 7.10036 7.10986 7.19188 14.36932 14.37253 14.38084 14.38439 14.38758 14.39071 14.39404 14.39547 14.39855 14.40431 14.40806 14.40888 14.41412 14.41708 14.42830 14.43358 14.43710 14.44416 14.44777 14.45281 14.46734 14.47287 14.48709 14.49226 14.49637 14.51222 14.53952 14.63989 14.66145 14.66682 14.67502 14.67590 14.67974 14.68416 14.70295 14.86395 14.86919 15.03834 15.04235 15.04449 15.04662 15.05308 15.05646 15.06636 15.06827 49.95763 49.97991 50.01250 50.01473 50.02687 50.03784 50.05896 50.06011 50.09883 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 -0.774597 0.495390 0.303300 0.620147 0.519640 0.300571 -0.758236 0.286896 -0.867747 0.616692 0.456493 0.630990 -0.912391 0.427109 -0.819803 0.512798 -0.616196 0.299219 -0.837709 0.301138 0.522099 -0.757127 0.304815 0.465075 -0.831116 0.310237 0.503168 0.299145 1.00000 -2.5542 -0.2780 -1.7840 3.1279 -23.2169 -52.7126 -37.1886 10.0544 6.3744 0.0512 14.4891 -15.0066 0.5175 10.0544 6.3744 0.0512 -105.1235 -40.9625 -32.5900 -9.7119 -13.3799 -33.7708 6.3166 30.6930 16.0460 18.8622 -795.6589 -920.8097 -495.6069 165.1105 218.4566 92.2323 -57.6987 -57.3046 38.3325 -319.4795 -274.0648 -247.3238 28.5361 -4.7051 -19.7449 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ04 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF68 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7933519 RMSD=4.432e-09 Dipole=0.1325386,-1.0424057,-0.6405251 Quadrupole=-12.4144538,12.9314912,-0.5170375,-4.7628374,-2.5862928,2.9149668 PG=C01 [X(H19O9)] 0 -1.5435841042 -0.0154861309 1.5829922819 0 -2.107534465 0.3067223172 0.8382668576 0 -2.1469390392 -0.361836487 2.2523509525 0 1.1609947446 1.9597715565 1.099017107 0 -0.056656886 -2.5873229858 0.1384349172 0 0.4267095407 -4.8243896412 0.4188804293 0 -2.8419138426 0.8246770094 -0.6660993986 0 -2.8050769022 1.7868105355 -0.7363551337 0 1.8613414996 1.8518585531 0.359310539 0 2.1929636879 0.881091676 0.3896300005 0 -2.1517175343 0.4968031969 -1.2821478617 0 1.3951210814 1.9854083325 -0.5442151139 0 0.1281297654 -1.624955259 0.066607569 0 -0.4719858576 -1.1730855843 0.6983996256 0 0.1203253781 2.0303796571 2.2341072558 0 -0.5303707757 1.3086549164 2.0551364858 0 -0.3888100796 -4.3299472816 0.2644795455 0 -0.7255527194 -4.6703183546 -0.5747043264 0 2.5974331365 -0.5999086948 0.3704977272 0 2.990867811 -0.8641038477 1.2119784351 0 1.7289060024 -1.0726408834 0.3139806776 0 -0.7023561567 -0.1986452195 -2.0996830659 0 -0.7670953071 -0.6957085255 -2.9243976767 0 -0.3697746836 -0.8255809146 -1.4133965606 0 0.6617360425 2.1410780718 -1.8854915129 0 1.2970004108 2.2435187991 -2.6059347389 0 0.1991241713 1.2851152282 -2.053379778 0 -0.384871573 2.8527825989 2.1945835162