Gaussian 16 GINC-CIBELES2-003 LAMSABHI Optimization basicity/ CONF63 water EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 45 45 312 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(H19O9)] C1[X(H19O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 143.9946 1 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1685,-1.3494,.5273;-2.8248,-2.0269,.7204;-2.3358,-1.064,-.4071;.6083,1.1686,1.2539;1.8559,-.936,-2.6775;-.4145,-1.827,.5603;3.5633,.375,-.3255;3.0492,.3287,.5006;-.11,1.8019,.8838;-1.0102,1.4969,1.3082;4.2553,-.2856,-.2186;-.1696,1.6211,-.1193;1.57,-.6715,-1.7971;2.3682,-.3039,-1.3441;1.6181,.125,1.6978;1.686,.0437,2.656;.5487,-1.9959,.554;.836,-1.7489,-.3407;-2.2596,.9574,1.8665;-2.3154,.0691,1.4316;-2.1119,.7745,2.8015;-2.4926,-.4146,-1.9584;-1.754,.2247,-1.9406;-3.2852,.1305,-1.9168;-.2595,1.2149,-1.6093;-.059,1.9452,-2.2055;.4521,.5325,-1.754;1.2206,-.7286,1.3622; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228882/Gau-23255.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228882/" 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/ CONF63 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 1 1 1 1 3 4 4 5 6 7 7 7 9 9 10 12 13 13 15 15 17 17 19 19 22 22 23 25 25 2 3 6 20 22 9 15 13 17 8 11 14 10 12 19 25 14 27 16 28 18 28 20 21 23 24 25 26 27 0.9628 0.9912 1.8182 1.6886 1.689 1.0267 1.5184 0.9626 0.9779 0.9741 0.9626 1.7107 1.0409 1.0211 1.471 1.5469 0.9887 1.6436 0.964 0.9997 0.9717 1.6464 0.9906 0.9641 0.977 0.9628 1.8231 0.9639 0.9965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 6 8 8 11 4 4 10 5 5 14 4 4 16 6 6 18 10 10 20 3 3 23 12 12 12 23 23 26 1 1 1 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 25 25 25 3 6 20 6 20 20 11 14 14 10 12 12 14 27 27 16 28 28 18 28 28 20 21 21 23 24 24 23 26 27 26 27 27 106.062 117.9782 115.1127 104.8071 104.3724 107.1459 104.6282 96.7394 107.2115 106.0991 106.6057 107.3438 106.3492 115.2918 105.3538 113.2911 102.9621 106.8348 104.6742 105.4176 97.7973 102.1264 107.9117 105.3266 99.475 104.7413 104.5374 111.426 112.6254 106.1562 118.0116 100.7824 106.2854 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 1 9 1 9 9 7 1 22 13 15 1 9 1 9 9 7 1 22 13 15 3 4 6 10 12 14 20 23 27 28 3 4 6 10 12 14 20 23 27 28 22 15 17 19 25 13 19 25 25 17 22 15 17 19 25 13 19 25 25 17 4 1 4 6 1 4 4 6 1 10 4 1 4 6 1 4 4 6 1 10 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 172.9119 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.1136 175.1444 175.4244 175.8098 170.1695 170.5271 168.1523 173.3619 175.846 181.1534 176.5661 182.5279 180.5316 182.774 182.5497 175.4666 181.3664 176.2191 170.352 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 2 2 3 3 20 20 2 2 3 3 6 6 2 2 6 6 20 20 8 8 11 11 10 10 12 12 4 4 12 12 4 4 4 10 10 10 5 5 5 14 14 14 4 4 16 16 3 3 3 24 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 15 22 22 22 22 22 22 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 13 13 13 13 15 15 15 15 19 19 19 19 25 25 25 25 25 25 25 25 25 25 25 25 17 17 17 17 25 25 25 25 25 25 18 28 18 28 18 28 10 21 10 21 10 21 23 24 23 24 23 24 5 27 5 27 16 28 16 28 20 21 20 21 23 26 27 23 26 27 12 23 26 12 23 26 6 18 6 18 12 26 27 12 26 27 122.5848 -136.2033 4.504 105.7159 -105.1421 -3.9303 173.9681 62.9474 -69.4233 179.556 39.7546 -71.2661 -179.6901 73.2186 -52.7935 -159.8847 57.944 -49.1472 -167.3127 68.5457 -60.6711 175.1872 -56.6738 57.7148 -169.3247 -54.9361 -65.1639 44.8507 47.2347 157.2492 103.8246 -120.0485 -3.9402 -8.0825 128.0445 -115.8472 -165.287 80.0583 -44.9442 -47.0085 -161.6632 73.3343 -31.6805 74.7593 88.4874 -165.0729 -32.2641 -166.1177 78.2227 74.0633 -59.7903 -175.4499 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 630.6159721572 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= 1.49D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 118 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00024 0.00035 0.00059 0.00106 0.00162 0.00207 0.00291 0.00360 0.00390 0.00422 0.00516 0.00625 0.00741 0.00820 0.00976 0.00986 0.01135 0.01205 0.01314 0.01442 0.01524 0.01694 0.01852 0.01933 0.02062 0.02267 0.02442 0.02794 0.03011 0.03185 0.03762 0.03881 0.03908 0.04211 0.04701 0.04923 0.05038 0.05428 0.05812 0.06235 0.06443 0.06565 0.06981 0.07134 0.07491 0.07926 0.08120 0.08670 0.08915 0.09299 0.10016 0.11034 0.11697 0.12569 0.14068 0.20339 0.26103 0.31832 0.35236 0.36069 0.38803 0.42586 0.45699 0.46511 0.48676 0.49537 0.51505 0.52122 0.53433 0.54157 0.54576 0.54919 0.55533 0.55919 0.56693 0.59960 3.11779 -4.62994286e-06 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 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 1.82462 1.86825 3.43542 3.29080 3.29120 1.92695 2.95024 1.82366 1.85202 1.85074 1.82396 3.34569 1.94747 1.92583 2.87580 2.95983 1.86378 3.22671 1.82507 1.88164 1.84723 3.21547 1.86665 1.82576 1.85275 1.82417 3.42823 1.82578 1.87392 1.85563 2.05529 2.06655 1.83789 1.78993 1.82833 1.83408 1.67205 1.94096 1.86252 1.85871 1.88161 1.86353 2.06231 1.86032 2.01059 1.77315 1.87299 1.83770 1.89281 1.69295 1.79839 1.93109 1.84902 1.75641 1.91619 1.83767 1.89006 1.98361 1.87418 2.03862 1.80135 1.86016 2.96534 3.03303 3.08026 3.09189 3.07191 2.89070 2.96826 2.96249 3.01157 3.04870 3.14171 3.06503 3.15501 3.16221 3.18833 3.18859 3.00361 3.12057 3.05878 2.91287 2.12823 -2.37482 0.05622 1.83635 -1.81585 -0.03572 2.99911 0.99415 -1.24725 3.03097 0.64044 -1.36452 -3.04734 1.32869 -0.83038 -2.73754 1.03926 -0.86790 -2.84236 1.18806 -0.97595 3.05447 -1.05172 0.95198 -3.02282 -1.01913 -1.12824 0.83497 0.84711 2.81032 1.91084 -2.06315 -0.00678 -0.05781 2.25139 -1.97542 -3.00836 1.31687 -0.87362 -0.88119 -2.83914 1.25355 -0.53781 1.32789 1.59397 -2.82352 -0.63801 -2.93127 1.31713 1.33763 -0.95564 -2.99042 -0.00000 0.00008 0.00001 0.00000 0.00003 -0.00000 0.00003 0.00006 0.00008 0.00010 0.00013 0.00000 0.00001 0.00001 -0.00001 0.00003 0.00010 -0.00001 0.00004 0.00004 0.00013 0.00003 0.00008 -0.00001 0.00011 0.00003 0.00003 0.00005 -0.00001 -0.00001 -0.00002 0.00002 0.00004 -0.00000 -0.00002 0.00003 0.00001 -0.00001 -0.00003 0.00004 0.00001 0.00003 -0.00001 0.00001 -0.00001 -0.00002 0.00004 0.00003 -0.00001 -0.00002 -0.00000 0.00000 -0.00002 0.00003 -0.00001 -0.00003 -0.00003 -0.00000 0.00004 0.00004 0.00001 -0.00005 0.00001 0.00001 -0.00001 0.00003 0.00005 -0.00008 -0.00000 -0.00005 0.00008 0.00003 0.00010 0.00006 -0.00002 0.00005 -0.00007 0.00000 -0.00001 -0.00002 0.00008 -0.00001 -0.00000 -0.00002 -0.00002 -0.00003 -0.00002 -0.00003 -0.00001 -0.00000 -0.00002 -0.00001 0.00002 0.00002 -0.00003 -0.00000 0.00001 0.00003 -0.00001 0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00001 -0.00003 0.00003 0.00001 -0.00001 -0.00000 -0.00004 -0.00001 -0.00001 -0.00004 0.00001 -0.00000 0.00001 0.00002 0.00001 0.00002 -0.00000 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00004 -0.00000 -0.00001 0.00003 0.00000 0.00000 -0.00002 0.00007 0.00002 -0.00001 0.00006 -0.00001 -0.00001 -0.00000 -0.00002 -0.00007 0.00001 -0.00001 -0.00008 0.00003 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00000 0.00000 -0.00019 -0.00001 -0.00000 0.00000 -0.00003 0.00007 0.00009 -0.00024 0.00008 -0.00002 0.00005 0.00002 -0.00000 0.00000 0.00005 -0.00001 0.00001 0.00002 -0.00001 -0.00005 -0.00002 0.00001 0.00002 0.00003 0.00003 -0.00000 0.00001 -0.00001 -0.00002 -0.00003 -0.00027 -0.00003 0.00001 0.00003 0.00028 0.00002 -0.00008 0.00001 -0.00004 0.00002 -0.00002 0.00011 -0.00008 0.00030 0.00007 -0.00002 0.00000 0.00001 -0.00021 -0.00008 -0.00001 0.00008 -0.00022 0.00030 -0.00010 0.00001 -0.00008 -0.00000 -0.00018 -0.00010 0.00002 0.00009 0.00004 0.00003 -0.00015 -0.00016 -0.00012 -0.00013 0.00065 0.00071 0.00069 0.00075 0.00071 0.00077 -0.00000 -0.00004 0.00001 -0.00003 0.00019 0.00013 0.00013 0.00006 0.00009 0.00011 0.00013 0.00015 0.00016 -0.00006 -0.00005 0.00014 -0.00008 -0.00007 0.00014 0.00032 0.00007 0.00012 0.00030 0.00005 -0.00005 -0.00002 -0.00012 -0.00009 -0.00049 -0.00010 -0.00041 -0.00056 -0.00016 -0.00048 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00041 -0.00056 -0.00016 -0.00048 1.82463 1.86826 3.43540 3.29087 3.29122 1.92693 2.95030 1.82366 1.85201 1.85074 1.82395 3.34562 1.94748 1.92581 2.87572 2.95986 1.86377 3.22671 1.82507 1.88164 1.84722 3.21545 1.86663 1.82576 1.85275 1.82417 3.42804 1.82577 1.87392 1.85563 2.05526 2.06662 1.83798 1.78969 1.82841 1.83406 1.67210 1.94097 1.86252 1.85871 1.88166 1.86352 2.06232 1.86034 2.01057 1.77310 1.87297 1.83772 1.89284 1.69299 1.79842 1.93109 1.84903 1.75640 1.91618 1.83764 1.88979 1.98357 1.87419 2.03865 1.80163 1.86018 2.96527 3.03305 3.08022 3.09191 3.07189 2.89081 2.96818 2.96278 3.01164 3.04868 3.14171 3.06504 3.15480 3.16212 3.18832 3.18867 3.00340 3.12087 3.05868 2.91288 2.12816 -2.37482 0.05605 1.83625 -1.81583 -0.03563 2.99915 0.99417 -1.24740 3.03082 0.64033 -1.36465 -3.04669 1.32940 -0.82969 -2.73679 1.03998 -0.86712 -2.84236 1.18802 -0.97594 3.05444 -1.05153 0.95210 -3.02269 -1.01906 -1.12815 0.83508 0.84724 2.81047 1.91100 -2.06321 -0.00682 -0.05766 2.25131 -1.97549 -3.00822 1.31719 -0.87355 -0.88107 -2.83884 1.25360 -0.53787 1.32786 1.59384 -2.82361 -0.63850 -2.93138 1.31671 1.33707 -0.95580 -2.99090 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000127 0.000037 0.001718 0.000324 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.913641e-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 1 1 1 1 3 4 4 5 6 7 7 7 9 9 10 12 13 13 15 15 17 17 19 19 22 22 23 25 25 2 3 6 20 22 9 15 13 17 8 11 14 10 12 19 25 14 27 16 28 18 28 20 21 23 24 25 26 27 0.9655 0.9886 1.8179 1.7414 1.7416 1.0197 1.5612 0.965 0.98 0.9794 0.9652 1.7705 1.0306 1.0191 1.5218 1.5663 0.9863 1.7075 0.9658 0.9957 0.9775 1.7016 0.9878 0.9662 0.9804 0.9653 1.8141 0.9662 0.9916 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 2 2 2 3 3 6 8 8 11 4 4 10 5 5 14 4 4 16 6 6 18 10 10 20 3 3 23 12 12 12 23 23 26 1 1 1 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 25 25 25 3 6 20 6 20 20 11 14 14 10 12 12 14 27 27 16 28 28 18 28 28 20 21 21 23 24 24 23 26 27 26 27 27 106.3198 117.7596 118.4048 105.3031 102.5552 104.7556 105.0851 95.8013 111.2085 106.7145 106.496 107.8083 106.7723 118.1618 106.5885 115.1982 101.5939 107.3144 105.2927 108.4502 96.999 103.0404 110.6433 105.941 100.6346 109.7897 105.2907 108.2923 113.6522 107.3825 116.8041 103.2097 106.5793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 1 9 1 9 9 7 1 22 13 15 1 9 1 9 9 7 1 22 13 3 4 6 10 12 14 20 23 27 28 3 4 6 10 12 14 20 23 27 22 15 17 19 25 13 19 25 25 17 22 15 17 19 25 13 19 25 25 4 1 4 6 1 4 4 6 1 10 4 1 4 6 1 4 4 6 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 169.9015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 173.78 176.4861 177.1521 176.0075 165.6249 170.0688 169.738 172.5503 174.6778 180.0067 175.6133 180.7688 181.181 182.6779 182.693 172.0944 178.7956 175.255 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 2 2 3 3 20 20 2 2 3 3 6 6 2 2 6 6 20 20 8 8 11 11 10 10 12 12 4 4 12 12 4 4 4 10 10 10 5 5 5 14 14 14 4 4 16 16 3 3 3 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 15 22 22 22 22 22 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 13 13 13 13 15 15 15 15 19 19 19 19 25 25 25 25 25 25 25 25 25 25 25 25 17 17 17 17 25 25 25 25 25 18 28 18 28 18 28 10 21 10 21 10 21 23 24 23 24 23 24 5 27 5 27 16 28 16 28 20 21 20 21 23 26 27 23 26 27 12 23 26 12 23 26 6 18 6 18 12 26 27 12 26 121.9388 -136.067 3.2212 105.2154 -104.0406 -2.0465 171.8363 56.9605 -71.4622 173.662 36.6945 -78.1813 -174.5997 76.1281 -47.5771 -156.8493 59.5455 -49.7268 -162.8552 68.0709 -55.9179 175.0082 -60.2589 54.5442 -173.1947 -58.3916 -64.6436 47.8401 48.5358 161.0196 109.483 -118.2096 -0.3882 -3.312 128.9954 -113.1832 -172.3663 75.4511 -50.055 -50.4883 -162.6709 71.823 -30.8145 76.0822 91.3275 -161.7758 -36.555 -167.9497 75.4658 76.6407 -54.7539 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0274533963 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1685,-1.3494,.5273;-2.8248,-2.0269,.7204;-2.3358,-1.064,-.4071;.6083,1.1686,1.2539;1.8559,-.936,-2.6775;-.4145,-1.827,.5603;3.5633,.375,-.3255;3.0492,.3287,.5006;-.11,1.8019,.8838;-1.0102,1.4969,1.3082;4.2553,-.2856,-.2186;-.1696,1.6211,-.1193;1.57,-.6715,-1.7971;2.3682,-.3039,-1.3441;1.6181,.125,1.6978;1.686,.0437,2.656;.5487,-1.9959,.554;.8361,-1.7489,-.3407;-2.2596,.9574,1.8665;-2.3154,.0691,1.4316;-2.1119,.7745,2.8015;-2.4926,-.4146,-1.9584;-1.754,.2247,-1.9406;-3.2852,.1305,-1.9169;-.2595,1.2149,-1.6093;-.059,1.9452,-2.2055;.4521,.5325,-1.754;1.2206,-.7286,1.3622; 0.000000 0.962803 0.000000 0.991222 1.561283 0.000000 3.818272 4.720398 4.051065 0.000000 5.161096 5.885928 4.768737 4.630487 0.000000 1.818199 2.423911 2.282444 3.240448 4.053575 0.000000 6.046060 6.904437 6.072622 3.443298 3.188383 4.632087 0.000000 5.481018 6.332561 5.635751 2.689044 3.622616 4.080141 0.974088 0.000000 3.780970 4.696485 3.851511 1.026690 4.903426 3.655999 4.122095 3.506844 0.000000 3.170648 4.006924 3.355213 1.652350 5.478907 3.458634 4.984402 4.300653 1.040902 0.000000 6.553864 7.351284 6.639533 4.193235 3.496569 4.978858 0.962629 1.532684 4.962722 5.764826 0.000000 3.638355 4.589443 3.461884 1.641915 4.145528 3.522938 3.940828 3.523594 1.021078 1.661251 4.819249 0.000000 4.454107 5.243043 4.164318 3.690469 0.962644 3.291022 2.689603 2.909926 4.015930 4.582807 3.138634 3.331268 0.000000 5.017682 5.847936 4.856277 3.466274 1.562054 3.699975 1.710727 2.065563 3.942035 4.657348 2.197228 3.412687 0.988690 0.000000 4.228778 5.032447 4.634385 1.518417 4.508362 3.038999 2.817845 1.876971 2.541799 2.990226 3.285742 2.955701 3.584862 3.162229 0.000000 4.618349 5.327372 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3.90242 3.91170 3.92501 3.93164 3.94128 3.95383 3.95717 3.96264 4.95688 4.99459 5.00880 5.01557 5.02917 5.04407 5.05413 5.06005 5.19786 5.36810 5.38649 5.40221 5.41477 5.43441 5.47728 5.48118 5.50602 5.64692 5.65526 5.66359 5.66808 5.67764 5.68402 5.68737 5.72426 5.75802 5.78549 49.86300 49.87115 49.88640 49.91149 49.91567 49.93237 49.94010 49.94562 49.97997 1-A. 0.3208 -1.2240 -0.4125 1.3309 -32.5682 -35.3046 -58.2738 -5.1853 -1.4740 -11.0266 9.4807 6.7443 -16.2249 -5.1853 -1.4740 -11.0266 1.4709 -42.8815 -25.3016 -23.6644 12.4218 52.3704 20.5712 21.3371 -1.9932 -11.8673 -1075.8552 -573.7718 -535.8866 33.0576 -77.5565 -109.1847 -50.8067 51.6514 -52.2249 -288.5559 -292.3142 -197.2321 -45.2856 -23.9822 4.5939 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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3.278234 4.665538 0.000000 5.558230 6.390764 5.726964 2.718689 3.662236 4.091865 0.979369 0.000000 3.864127 4.795349 3.910667 1.019697 4.998492 3.642450 4.196508 3.545314 0.000000 3.238832 4.105031 3.388558 1.645078 5.529848 3.422486 5.031823 4.312603 1.030554 0.000000 6.702698 7.472551 6.824370 4.251347 3.649317 5.074825 0.965200 1.543633 5.037273 5.816041 0.000000 3.722933 4.683864 3.535620 1.633555 4.247278 3.493195 4.005965 3.543699 1.019104 1.656205 4.899488 0.000000 4.514046 5.268368 4.268035 3.760075 0.965040 3.255955 2.736155 2.918781 4.086676 4.623502 3.252174 3.402956 0.000000 5.119346 5.913910 4.989341 3.582305 1.566314 3.711836 1.770463 2.108134 4.062390 4.745297 2.302727 3.522700 0.986268 0.000000 4.371448 5.171568 4.768519 1.561199 4.529158 3.124369 2.789259 1.830801 2.575497 3.021419 3.259103 2.972879 3.604616 3.211184 0.000000 4.812281 5.526672 5.350443 2.157306 5.429573 3.641159 3.463645 2.487741 3.139159 3.428293 3.769294 3.735301 4.523237 4.100071 0.965787 0.000000 2.796744 3.372171 3.197833 3.248969 3.525271 0.980049 3.933956 3.394752 3.829899 3.837828 4.227290 3.692157 2.811856 3.096791 2.679046 3.221713 0.000000 3.185686 3.843614 3.297457 3.317640 2.552737 1.556078 3.439225 3.107692 3.817626 4.011976 3.799060 3.448568 1.858241 2.274182 2.888479 3.631694 0.977513 0.000000 2.714239 3.337604 3.041113 2.999521 6.478893 3.575947 6.343518 5.578310 2.551472 1.521805 7.055185 3.003288 5.616991 5.894721 4.066593 4.284885 4.261394 4.651168 0.000000 1.741417 2.358923 2.181384 3.210562 6.007759 2.819593 6.249141 5.518439 2.918401 1.992482 6.907508 3.145110 5.195414 5.589529 4.050978 4.344738 3.628003 4.058121 0.987788 0.000000 3.200896 3.687715 3.739573 3.276193 7.094744 3.910584 6.652342 5.802986 3.038324 2.070275 7.292128 3.688857 6.198558 6.387500 4.122308 4.118043 4.525028 5.066429 0.966150 1.559934 0.000000 2.720478 3.219609 1.741628 4.749399 4.529370 3.563913 6.413862 6.149685 4.282562 4.014607 7.132775 3.566705 4.172685 5.002580 5.597664 6.350225 4.262927 3.963648 4.022972 3.443877 4.909972 0.000000 3.002215 3.713852 2.150525 4.068012 3.975379 3.473301 5.633216 5.407118 3.573458 3.501704 6.409376 2.743714 3.543841 4.294954 4.994195 5.807278 4.028765 3.610968 3.865340 3.440510 4.778011 0.980433 0.000000 3.190685 3.607395 2.259091 5.175734 5.405263 4.323051 7.141799 6.846669 4.553000 4.185186 7.910605 3.901607 5.031943 5.816486 6.200080 6.911185 5.083082 4.847893 4.025019 3.578638 4.942460 0.965307 1.546686 0.000000 3.930821 4.832997 3.403460 3.005743 3.294562 3.701566 4.167685 4.026199 2.583206 3.042699 5.045570 1.566274 2.691744 3.117390 3.973965 4.872615 3.890544 3.315218 4.078817 3.944162 4.899289 2.784232 1.814139 3.251588 0.000000 4.855684 5.742639 4.266446 3.625248 3.622068 4.657094 4.435718 4.444931 3.123188 3.697073 5.345354 2.144967 3.179207 3.499991 4.641165 5.540683 4.791402 4.148485 4.800593 4.776029 5.633592 3.376234 2.409427 3.698684 0.966161 0.000000 4.026927 4.902264 3.578193 3.114424 2.324280 3.385310 3.488784 3.462184 3.012975 3.544860 4.296454 2.089158 1.707502 2.202242 3.694375 4.646132 3.367911 2.626128 4.600684 4.335611 5.340753 3.125284 2.257571 3.801935 0.991636 1.569577 0.000000 3.662533 4.404563 4.108849 2.013363 4.103682 2.216146 3.082068 2.243722 2.900068 3.139808 3.469059 3.107965 3.202497 3.019527 0.995719 1.580065 1.701551 2.063047 3.947353 3.692533 4.055946 5.075815 4.591574 5.759389 3.865967 4.660709 3.482354 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2707,-.0771,1.4337;2.9065,-.0439,2.1597;2.4033,.7511,.9103;-.5454,-1.5477,-.894;-2.0066,2.6893,.5731;.5028,-.0995,1.8568;-3.6357,-.0196,-.2956;-3.0259,-.7621,-.1059;.1603,-1.2696,-1.5755;1.073,-1.5521,-1.1892;-4.3444,-.1043,.3541;.1399,-.2514,-1.6141;-1.7027,1.7923,.3879;-2.5022,1.263,.1565;-1.5674,-1.8074,.2572;-1.6445,-2.7281,.5386;-.462,-.1266,2.0265;-.8263,.6568,1.5693;2.4141,-1.9085,-.5644;2.4541,-1.3202,.2281;2.4015,-2.8124,-.2235;2.4178,2.0974,-.1945;1.6488,1.8752,-.7606;3.1871,2.036,-.7744;.1113,1.3129,-1.5422;-.1331,1.7349,-2.3762;-.5842,1.5665,-.8824;-1.1549,-1.3013,1.0089; 0.9250349 0.5824752 0.5111748 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= 1.49D-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 1.26217782e-01 -4.81551009e-01 -1.62301310e-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 0.002029492 0.000058850 0.000390345 -0.001771000 -0.002344172 0.000775075 -0.000289653 -0.000217967 -0.000139272 -0.000703430 0.001389877 -0.000863568 0.000491261 -0.001070104 -0.002447921 -0.002994573 0.000198301 0.000098831 0.000541102 0.002037863 -0.001352576 -0.002694387 0.000273100 0.003142105 -0.000205650 0.000877924 0.000063552 0.002045508 0.000412541 -0.001196048 0.002953804 -0.001865715 0.000049237 0.000245553 0.000152636 0.001204920 -0.001054956 -0.001748737 0.001963117 0.000446202 -0.000102589 -0.000183691 0.001990758 -0.000380477 -0.000667238 0.000692450 0.000201073 0.001932455 0.000715183 -0.001972426 0.001028988 0.001504674 0.001212053 -0.003344182 -0.002491396 0.001064437 0.000238628 0.000058138 -0.000854985 -0.000508315 -0.000307831 -0.000021833 0.002770016 -0.000167032 -0.001838551 -0.001235168 0.003004212 0.002151820 0.000313319 -0.003077397 0.001082342 -0.000669740 -0.001208256 -0.000734605 -0.000364961 0.000024915 0.001854606 -0.001486767 -0.000233109 -0.000095423 -0.000089541 0.000455417 0.000280158 0.000578399 0.003344182 0.001418071 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.771854691820 -688.771855212574 -0.000000520754 -688.771855215631 -0.000000003057 -688.771855217419 -0.000000001788 -688.771855217617 -0.000000000198 -688.771855218 5 6.863619621177e+02 -2.864163491436e+03 8.637154802290e+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) PT58157.300S Tue Aug 1 13:56:44 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 -0.765214 0.348658 0.447118 0.499580 0.358234 0.376292 -0.700847 0.381339 -0.650146 0.500869 0.322014 0.451526 -0.769931 0.430337 -0.734993 0.347308 -0.678929 0.335078 -0.700902 0.420036 0.321330 -0.701350 0.390417 0.313348 -0.748780 0.348262 0.454916 0.404425 1.00000 -19.17917 -19.14467 -19.14287 -19.13951 -19.13592 -19.13444 -19.12930 -19.12926 -19.11898 -1.08447 -1.03708 -1.03390 -1.03237 -1.02362 -1.01758 -1.01367 -1.00891 -1.00045 -0.57733 -0.57655 -0.55760 -0.55304 -0.55102 -0.54430 -0.53994 -0.53391 -0.53299 -0.52765 -0.44876 -0.43866 -0.43522 -0.41385 -0.41091 -0.40607 -0.39912 -0.39321 -0.37910 -0.34742 -0.34244 -0.33968 -0.33518 -0.33396 -0.32778 -0.32743 -0.32222 0.00019 0.03120 0.03962 0.05381 0.06599 0.07163 0.08082 0.09946 0.10303 0.11307 0.12248 0.12800 0.13429 0.14005 0.14600 0.14927 0.15400 0.15982 0.16155 0.16815 0.17448 0.18146 0.19008 0.20128 0.20948 0.21213 0.21394 0.21743 0.23141 0.23392 0.24176 0.24804 0.25087 0.25947 0.26347 0.27313 0.27464 0.27991 0.28109 0.28650 0.28838 0.29885 0.30345 0.30619 0.31180 0.34148 0.36403 0.37830 0.39055 0.42181 0.45062 0.45432 0.46623 0.46842 0.48739 0.49542 0.51681 0.51727 0.53061 0.53723 0.54748 0.55403 0.55876 0.57178 0.58734 0.59730 0.59774 0.60342 0.61760 0.64451 0.65159 0.65710 0.68582 0.69483 0.89082 0.92341 0.93392 0.94879 0.97118 0.98511 0.99185 0.99435 1.00825 1.02084 1.03733 1.04031 1.04729 1.05537 1.06705 1.06792 1.07057 1.07568 1.08092 1.08662 1.10595 1.11084 1.11687 1.12689 1.13586 1.14555 1.16082 1.19927 1.20854 1.22543 1.23522 1.25223 1.28399 1.28749 1.29482 1.31005 1.32780 1.33620 1.34433 1.35088 1.36182 1.36626 1.38482 1.41140 1.41612 1.42137 1.44272 1.46524 1.47267 1.48441 1.49157 1.53495 1.55248 1.56338 1.58059 1.58923 1.59518 1.61269 1.62798 1.63498 1.64873 1.66273 1.67411 1.68454 1.71379 1.71924 1.74861 1.76804 1.80822 1.81605 1.84585 1.85729 1.90021 2.00584 2.01520 2.01841 2.02955 2.03420 2.04470 2.05657 2.19006 2.22259 2.25195 2.28097 2.28730 2.29370 2.32479 2.34480 2.36434 2.38375 2.40579 2.42729 2.46742 2.56285 2.58215 2.59447 2.60157 2.60540 2.62165 2.63260 2.67987 2.69941 2.71520 2.72223 2.73195 2.73995 2.78130 2.78214 2.81433 2.82734 2.87219 2.90359 3.06745 3.07467 3.08955 3.09704 3.10101 3.11301 3.12283 3.13435 3.14426 3.14963 3.15761 3.16018 3.16349 3.17889 3.18245 3.19780 3.27236 3.28507 3.28968 3.29635 3.30333 3.31453 3.32235 3.32689 3.33749 3.34909 3.50848 3.66328 3.67866 3.70066 3.70617 3.71184 3.72515 3.73783 3.77262 3.84697 3.87710 3.89693 3.90517 3.91410 3.92168 3.93927 3.94064 3.94753 3.94962 4.95772 4.99637 5.00628 5.01660 5.03246 5.04468 5.04705 5.05718 5.17072 5.36341 5.37875 5.39038 5.42424 5.43213 5.45795 5.46580 5.49029 5.63508 5.64843 5.65059 5.65627 5.66302 5.66997 5.67837 5.72149 5.72856 5.74834 49.85530 49.86918 49.88248 49.90629 49.90842 49.92536 49.93272 49.93405 49.97090 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 -0.745860 0.347044 0.427291 0.490833 0.358485 0.376657 -0.717361 0.392942 -0.625393 0.507512 0.322284 0.455421 -0.748743 0.409995 -0.722843 0.350730 -0.702378 0.350871 -0.713248 0.411047 0.329350 -0.709563 0.394249 0.314084 -0.728345 0.346525 0.436979 0.391437 1.00000 1.04125305e-01 -5.97634902e-01 -2.85822746e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2647 -1.5190 -0.7265 1.7045 -32.4058 -33.8778 -56.6471 -4.2750 -1.8939 -10.1676 8.5711 7.0991 -15.6702 -4.2750 -1.8939 -10.1676 -1.1573 -43.5388 -25.5032 -23.8768 5.8960 52.9203 24.0869 22.0829 -0.2318 -11.7774 -1112.4670 -559.3470 -521.0055 45.7955 -86.2656 -110.3240 -41.1747 56.6405 -53.9687 -282.1703 -292.1568 -191.5165 -44.2228 -29.9946 8.2498 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.7718552 9.786E-9 5.019E-5 6.0775058,-14.1545871,8.0770813,-1.9298075,-2.6203002,-3.0778652 C01 [X(H19O9)] -0.0760664 0.4094124 0.525642 -0.000002381 -0.000013549 0.000030609 0.000004080 -0.000003980 -0.000022234 -0.000000766 0.000000281 -0.000057836 -0.000048041 -0.000010191 0.000003310 0.000006868 -0.000019161 -0.000054157 -0.000075958 -0.000000853 0.000031028 -0.000067614 0.000078310 -0.000034773 -0.000063760 0.000007229 0.000082763 0.000023134 0.000005346 -0.000042092 0.000005414 -0.000020929 0.000057285 0.000112036 -0.000069541 -0.000014512 -0.000001319 -0.000010353 0.000035627 -0.000096464 0.000045468 -0.000028992 0.000109035 0.000005419 0.000031393 0.000044280 -0.000030614 0.000023329 0.000013488 0.000018915 0.000045460 0.000008458 -0.000058166 0.000105219 0.000070657 0.000013227 -0.000117016 -0.000014548 0.000115017 0.000009054 0.000004928 -0.000097807 0.000008224 0.000003101 -0.000031055 -0.000017081 -0.000059397 -0.000143568 -0.000009437 0.000024833 0.000113554 -0.000009911 0.000005440 0.000057170 -0.000000566 -0.000041187 -0.000050774 0.000031492 0.000035510 0.000031539 -0.000033576 0.000032568 0.000044209 -0.000000688 -0.000032394 0.000024857 -0.000051922 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2143,-1.4233,.5242;-2.8274,-2.1495,.6946;-2.4145,-1.099,-.388;.6113,1.2218,1.2529;1.854,-1.1229,-2.6456;-.4358,-1.7998,.5201;3.6188,.3536,-.3107;3.0625,.3227,.4947;-.1317,1.8121,.8797;-1.0123,1.4821,1.3012;4.3518,-.2486,-.1329;-.1756,1.6242,-.121;1.6004,-.7486,-1.793;2.4232,-.3916,-1.3828;1.6838,.175,1.6903;1.8267,.1062,2.6429;.5338,-1.9422,.5188;.8341,-1.6639,-.3688;-2.3081,.9285,1.876;-2.359,.0247,1.4808;-2.2287,.7969,2.8299;-2.5477,-.3209,-1.9405;-1.785,.2938,-1.9008;-3.3299,.2446,-1.9566;-.2414,1.2075,-1.6294;-.0504,1.9313,-2.2402;.4578,.5202,-1.7776;1.2651,-.6774,1.3911; Gaussian 16 GINC-CIBELES2-003 LAMSABHI Optimization basicity/ CONF63 water EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2143,-1.4233,.5242;-2.8274,-2.1495,.6946;-2.4145,-1.0991,-.388;.6113,1.2218,1.2529;1.854,-1.1229,-2.6456;-.4358,-1.7998,.5201;3.6188,.3536,-.3107;3.0625,.3227,.4947;-.1317,1.8121,.8797;-1.0123,1.4821,1.3012;4.3518,-.2486,-.1329;-.1756,1.6242,-.121;1.6004,-.7486,-1.793;2.4232,-.3916,-1.3828;1.6838,.175,1.6903;1.8267,.1062,2.6429;.5338,-1.9422,.5188;.8341,-1.6639,-.3688;-2.3081,.9285,1.876;-2.359,.0247,1.4808;-2.2287,.7969,2.8299;-2.5477,-.3209,-1.9405;-1.785,.2938,-1.9008;-3.3299,.2446,-1.9566;-.2414,1.2075,-1.6294;-.0504,1.9313,-2.2402;.4578,.5202,-1.7776;1.2651,-.6774,1.3911; Optimization basicity/ CONF63 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/CONF63/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 3 4 4 5 6 7 7 7 9 9 10 12 13 13 15 15 17 17 19 19 22 22 23 25 25 2 3 6 20 22 9 15 13 17 8 11 14 10 12 19 25 14 27 16 28 18 28 20 21 23 24 25 26 27 0.9655 0.9886 1.8179 1.7414 1.7416 1.0197 1.5612 0.965 0.98 0.9794 0.9652 1.7705 1.0306 1.0191 1.5218 1.5663 0.9863 1.7075 0.9658 0.9957 0.9775 1.7016 0.9878 0.9662 0.9804 0.9653 1.8141 0.9662 0.9916 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 6 8 8 11 4 4 10 5 5 14 4 4 16 6 6 18 10 10 20 3 3 23 12 12 12 23 23 26 1 1 1 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 25 25 25 3 6 20 6 20 20 11 14 14 10 12 12 14 27 27 16 28 28 18 28 28 20 21 21 23 24 24 23 26 27 26 27 27 106.3198 117.7596 118.4048 105.3031 102.5552 104.7556 105.0851 95.8013 111.2085 106.7145 106.496 107.8083 106.7723 118.1618 106.5885 115.1982 101.5939 107.3144 105.2927 108.4502 96.999 103.0404 110.6433 105.941 100.6346 109.7897 105.2907 108.2923 113.6522 107.3825 116.8041 103.2097 106.5793 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 1 9 1 9 9 7 1 22 13 15 1 9 1 9 9 7 1 22 13 15 3 4 6 10 12 14 20 23 27 28 3 4 6 10 12 14 20 23 27 28 22 15 17 19 25 13 19 25 25 17 22 15 17 19 25 13 19 25 25 17 4 1 4 6 1 4 4 6 1 10 4 1 4 6 1 4 4 6 1 10 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 169.9015 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.78 176.4861 177.1521 176.0075 165.6249 170.0688 169.738 172.5503 174.6778 180.0067 175.6133 180.7688 181.181 182.6779 182.693 172.0944 178.7956 175.255 166.8954 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 2 2 3 3 20 20 2 2 3 3 6 6 2 2 6 6 20 20 8 8 11 11 10 10 12 12 4 4 12 12 4 4 4 10 10 10 5 5 5 14 14 14 4 4 16 16 3 3 3 24 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 15 22 22 22 22 22 22 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 13 13 13 13 15 15 15 15 19 19 19 19 25 25 25 25 25 25 25 25 25 25 25 25 17 17 17 17 25 25 25 25 25 25 18 28 18 28 18 28 10 21 10 21 10 21 23 24 23 24 23 24 5 27 5 27 16 28 16 28 20 21 20 21 23 26 27 23 26 27 12 23 26 12 23 26 6 18 6 18 12 26 27 12 26 27 121.9388 -136.067 3.2212 105.2154 -104.0406 -2.0465 171.8363 56.9605 -71.4622 173.662 36.6945 -78.1813 -174.5997 76.1281 -47.5771 -156.8493 59.5455 -49.7268 -162.8552 68.0709 -55.9179 175.0082 -60.2589 54.5442 -173.1947 -58.3916 -64.6436 47.8401 48.5358 161.0196 109.483 -118.2096 -0.3882 -3.312 128.9954 -113.1832 -172.3663 75.4511 -50.055 -50.4883 -162.6709 71.823 -30.8145 76.0822 91.3275 -161.7758 -36.555 -167.9497 75.4658 76.6407 -54.7539 -171.3384 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00014 0.00049 0.00121 0.00169 0.00181 0.00225 0.00289 0.00313 0.00367 0.00373 0.00491 0.00517 0.00591 0.00703 0.00734 0.00852 0.00870 0.00929 0.00970 0.00980 0.00999 0.01113 0.01229 0.01246 0.01283 0.01344 0.01434 0.01462 0.01543 0.01604 0.01691 0.01724 0.01886 0.01914 0.01994 0.02121 0.02158 0.02388 0.02461 0.02645 0.02796 0.03122 0.03431 0.03510 0.04077 0.04357 0.04397 0.04899 0.05363 0.05621 0.06006 0.06138 0.06306 0.06620 0.08543 0.10184 0.20054 0.28571 0.32543 0.35006 0.36565 0.40836 0.42855 0.43350 0.44077 0.44558 0.45229 0.46300 0.46495 0.47648 0.52305 0.52396 0.52518 0.52551 0.52682 0.52775 0.52816 1.31217 Angle between quadratic step and forces= 85.33 degrees. 1 2 3 0.00685231 0.00004245 0.00000000 0.00003022 0.00000593 0.00000593 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 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 1.82462 1.86825 3.43542 3.29080 3.29120 1.92695 2.95024 1.82366 1.85202 1.85074 1.82396 3.34569 1.94747 1.92583 2.87580 2.95983 1.86378 3.22671 1.82507 1.88164 1.84723 3.21547 1.86665 1.82576 1.85275 1.82417 3.42823 1.82578 1.87392 1.85563 2.05529 2.06655 1.83789 1.78993 1.82833 1.83408 1.67205 1.94096 1.86252 1.85871 1.88161 1.86353 2.06231 1.86032 2.01059 1.77315 1.87299 1.83770 1.89281 1.69295 1.79839 1.93109 1.84902 1.75641 1.91619 1.83767 1.89006 1.98361 1.87418 2.03862 1.80135 1.86016 2.96534 3.03303 3.08026 3.09189 3.07191 2.89070 2.96826 2.96249 3.01157 3.04870 3.14171 3.06503 3.15501 3.16221 3.18833 3.18859 3.00361 3.12057 3.05878 2.91287 2.12823 -2.37482 0.05622 1.83635 -1.81585 -0.03572 2.99911 0.99415 -1.24725 3.03097 0.64044 -1.36452 -3.04734 1.32869 -0.83038 -2.73754 1.03926 -0.86790 -2.84236 1.18806 -0.97595 3.05447 -1.05172 0.95198 -3.02282 -1.01913 -1.12824 0.83497 0.84711 2.81032 1.91084 -2.06315 -0.00678 -0.05781 2.25139 -1.97542 -3.00836 1.31687 -0.87362 -0.88119 -2.83914 1.25355 -0.53781 1.32789 1.59397 -2.82352 -0.63801 -2.93127 1.31713 1.33763 -0.95564 -2.99042 -0.00000 0.00008 0.00001 0.00000 0.00003 -0.00000 0.00003 0.00006 0.00008 0.00010 0.00013 0.00000 0.00001 0.00001 -0.00001 0.00003 0.00010 -0.00001 0.00004 0.00004 0.00013 0.00003 0.00008 -0.00001 0.00011 0.00003 0.00003 0.00005 -0.00001 -0.00001 -0.00002 0.00002 0.00004 -0.00000 -0.00002 0.00003 0.00001 -0.00001 -0.00003 0.00004 0.00001 0.00003 -0.00001 0.00001 -0.00001 -0.00002 0.00004 0.00003 -0.00001 -0.00002 -0.00000 0.00000 -0.00002 0.00003 -0.00001 -0.00003 -0.00003 -0.00000 0.00004 0.00004 0.00001 -0.00005 0.00001 0.00001 -0.00001 0.00003 0.00005 -0.00008 -0.00000 -0.00005 0.00008 0.00003 0.00010 0.00006 -0.00002 0.00005 -0.00007 0.00000 -0.00001 -0.00002 0.00008 -0.00001 -0.00000 -0.00002 -0.00002 -0.00003 -0.00002 -0.00003 -0.00001 -0.00000 -0.00002 -0.00001 0.00002 0.00002 -0.00003 -0.00000 0.00001 0.00003 -0.00001 0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00001 -0.00003 0.00003 0.00001 -0.00001 -0.00000 -0.00004 -0.00001 -0.00001 -0.00004 0.00001 -0.00000 0.00001 0.00002 0.00001 0.00002 -0.00000 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00004 -0.00000 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00005 0.00026 0.00076 0.00131 -0.00029 0.00122 0.00010 0.00019 0.00022 0.00024 -0.00023 0.00022 -0.00013 -0.00060 0.00090 0.00024 -0.00031 0.00006 -0.00006 0.00024 0.00103 0.00017 0.00000 0.00028 0.00014 -0.00069 0.00012 -0.00001 -0.00014 -0.00131 0.00022 0.00678 -0.00137 -0.00312 0.00058 0.00185 0.00029 -0.00040 0.00030 0.00050 0.00022 0.00077 -0.00058 0.00004 -0.00224 0.00050 -0.00013 0.00100 0.00015 -0.00057 -0.00056 -0.00037 -0.00305 -0.00119 -0.00121 -0.00266 -0.00107 -0.00044 -0.00123 0.00699 -0.00063 0.00015 -0.00049 0.00154 -0.00009 0.00172 -0.00256 -0.00038 0.00169 0.00170 0.00049 0.00275 0.00037 -0.00046 0.00030 -0.00038 -0.00198 -0.00197 0.00359 -0.00068 0.00035 -0.00226 -0.00137 -0.00630 -0.00541 -0.00621 -0.00532 -0.00031 0.00066 -0.00172 -0.00074 0.00419 0.00517 0.01028 0.01364 0.01401 0.01737 0.01184 0.01521 0.00383 0.00382 0.00541 0.00541 0.00209 0.00115 0.00163 0.00069 -0.00388 -0.00481 -0.00352 -0.00445 0.00867 0.00361 0.00167 0.00831 0.00326 0.00132 -0.00134 -0.00102 -0.00375 -0.00148 -0.00116 -0.00389 0.00278 0.00290 0.00166 0.00178 -0.01172 -0.00535 -0.00993 -0.01562 -0.00924 -0.01383 -0.00000 0.00005 0.00026 0.00076 0.00131 -0.00029 0.00122 0.00010 0.00019 0.00022 0.00024 -0.00023 0.00022 -0.00013 -0.00060 0.00090 0.00024 -0.00031 0.00006 -0.00006 0.00024 0.00103 0.00017 0.00000 0.00028 0.00014 -0.00069 0.00012 -0.00001 -0.00014 -0.00131 0.00021 0.00677 -0.00136 -0.00311 0.00057 0.00185 0.00029 -0.00040 0.00030 0.00049 0.00022 0.00077 -0.00058 0.00004 -0.00223 0.00050 -0.00013 0.00100 0.00015 -0.00058 -0.00056 -0.00037 -0.00308 -0.00120 -0.00121 -0.00267 -0.00107 -0.00043 -0.00124 0.00699 -0.00063 0.00013 -0.00049 0.00153 -0.00010 0.00171 -0.00256 -0.00038 0.00167 0.00170 0.00049 0.00276 0.00037 -0.00046 0.00030 -0.00038 -0.00198 -0.00197 0.00360 -0.00068 0.00035 -0.00226 -0.00138 -0.00630 -0.00542 -0.00620 -0.00532 -0.00031 0.00066 -0.00172 -0.00074 0.00419 0.00516 0.01028 0.01364 0.01403 0.01739 0.01184 0.01520 0.00382 0.00382 0.00541 0.00541 0.00209 0.00115 0.00163 0.00070 -0.00388 -0.00481 -0.00352 -0.00446 0.00866 0.00361 0.00168 0.00831 0.00326 0.00132 -0.00134 -0.00101 -0.00375 -0.00148 -0.00115 -0.00389 0.00278 0.00290 0.00166 0.00178 -0.01171 -0.00535 -0.00994 -0.01560 -0.00924 -0.01383 1.82462 1.86830 3.43569 3.29156 3.29251 1.92666 2.95146 1.82376 1.85221 1.85096 1.82420 3.34546 1.94768 1.92570 2.87520 2.96073 1.86402 3.22640 1.82513 1.88158 1.84747 3.21650 1.86682 1.82576 1.85303 1.82431 3.42754 1.82590 1.87391 1.85549 2.05398 2.06677 1.84466 1.78856 1.82522 1.83465 1.67390 1.94124 1.86212 1.85901 1.88210 1.86375 2.06308 1.85974 2.01063 1.77091 1.87349 1.83757 1.89381 1.69310 1.79782 1.93053 1.84865 1.75333 1.91499 1.83645 1.88738 1.98254 1.87375 2.03738 1.80834 1.85952 2.96547 3.03255 3.08179 3.09179 3.07362 2.88814 2.96788 2.96416 3.01327 3.04919 3.14447 3.06540 3.15455 3.16251 3.18795 3.18662 3.00165 3.12417 3.05809 2.91322 2.12597 -2.37619 0.04992 1.83094 -1.82205 -0.04103 2.99880 0.99481 -1.24897 3.03024 0.64463 -1.35936 -3.03706 1.34232 -0.81635 -2.72015 1.05110 -0.85269 -2.83853 1.19189 -0.97054 3.05988 -1.04963 0.95313 -3.02119 -1.01843 -1.13212 0.83015 0.84359 2.80587 1.91950 -2.05954 -0.00510 -0.04949 2.25465 -1.97410 -3.00970 1.31586 -0.87738 -0.88267 -2.84030 1.24965 -0.53503 1.33078 1.59563 -2.82174 -0.64971 -2.93662 1.30719 1.32203 -0.96488 -3.00425 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000127 0.000037 0.037921 0.006849 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.167409e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 625.3295166208 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) -0.0268952959 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.965548 0.000000 0.988638 1.564019 0.000000 3.938482 4.847873 4.151455 0.000000 5.166153 5.841764 4.828797 4.715907 0.000000 1.817948 2.423291 2.287147 3.280738 3.965206 0.000000 6.154691 6.987828 6.206261 3.499070 3.278234 4.665538 0.000000 5.558230 6.390764 5.726964 2.718689 3.662236 4.091865 0.979369 0.000000 3.864127 4.795349 3.910667 1.019697 4.998492 3.642450 4.196508 3.545314 0.000000 3.238832 4.105031 3.388558 1.645078 5.529848 3.422486 5.031823 4.312603 1.030554 0.000000 6.702698 7.472551 6.824370 4.251347 3.649317 5.074825 0.965200 1.543633 5.037273 5.816041 0.000000 3.722933 4.683864 3.535620 1.633555 4.247278 3.493195 4.005965 3.543699 1.019104 1.656205 4.899488 0.000000 4.514046 5.268368 4.268035 3.760075 0.965040 3.255955 2.736155 2.918781 4.086676 4.623502 3.252174 3.402956 0.000000 5.119346 5.913910 4.989341 3.582305 1.566314 3.711836 1.770463 2.108134 4.062390 4.745297 2.302727 3.522700 0.986268 0.000000 4.371448 5.171568 4.768519 1.561199 4.529158 3.124369 2.789259 1.830801 2.575497 3.021419 3.259103 2.972879 3.604616 3.211184 0.000000 4.812281 5.526672 5.350443 2.157306 5.429573 3.641159 3.463645 2.487741 3.139159 3.428293 3.769294 3.735301 4.523237 4.100071 0.965787 0.000000 2.796744 3.372171 3.197833 3.248969 3.525271 0.980049 3.933956 3.394752 3.829899 3.837828 4.227290 3.692157 2.811856 3.096791 2.679046 3.221713 0.000000 3.185686 3.843614 3.297457 3.317640 2.552737 1.556078 3.439225 3.107692 3.817626 4.011976 3.799060 3.448568 1.858241 2.274182 2.888479 3.631694 0.977513 0.000000 2.714239 3.337604 3.041113 2.999521 6.478893 3.575947 6.343518 5.578310 2.551472 1.521805 7.055185 3.003288 5.616991 5.894721 4.066593 4.284885 4.261394 4.651168 0.000000 1.741417 2.358923 2.181384 3.210562 6.007759 2.819593 6.249141 5.518439 2.918401 1.992482 6.907508 3.145110 5.195414 5.589529 4.050978 4.344738 3.628003 4.058121 0.987788 0.000000 3.200896 3.687715 3.739573 3.276193 7.094744 3.910584 6.652342 5.802986 3.038324 2.070275 7.292128 3.688857 6.198558 6.387500 4.122308 4.118043 4.525028 5.066429 0.966150 1.559934 0.000000 2.720478 3.219609 1.741628 4.749399 4.529370 3.563913 6.413862 6.149685 4.282562 4.014607 7.132775 3.566705 4.172685 5.002580 5.597664 6.350225 4.262927 3.963648 4.022972 3.443877 4.909972 0.000000 3.002215 3.713852 2.150525 4.068012 3.975379 3.473301 5.633216 5.407118 3.573458 3.501704 6.409376 2.743714 3.543841 4.294954 4.994195 5.807278 4.028765 3.610968 3.865340 3.440510 4.778011 0.980433 0.000000 3.190685 3.607395 2.259091 5.175734 5.405263 4.323051 7.141799 6.846669 4.553000 4.185186 7.910605 3.901607 5.031943 5.816486 6.200080 6.911185 5.083082 4.847893 4.025019 3.578638 4.942460 0.965307 1.546686 0.000000 3.930821 4.832997 3.403460 3.005743 3.294562 3.701566 4.167685 4.026199 2.583206 3.042699 5.045570 1.566274 2.691744 3.117390 3.973965 4.872615 3.890544 3.315218 4.078817 3.944162 4.899289 2.784232 1.814139 3.251588 0.000000 4.855684 5.742639 4.266446 3.625248 3.622068 4.657094 4.435718 4.444931 3.123188 3.697073 5.345354 2.144967 3.179207 3.499991 4.641165 5.540683 4.791402 4.148485 4.800593 4.776029 5.633592 3.376234 2.409427 3.698684 0.966161 0.000000 4.026927 4.902264 3.578193 3.114424 2.324280 3.385310 3.488784 3.462184 3.012975 3.544860 4.296454 2.089158 1.707502 2.202242 3.694375 4.646132 3.367911 2.626128 4.600684 4.335611 5.340753 3.125284 2.257571 3.801935 0.991636 1.569577 0.000000 3.662533 4.404563 4.108849 2.013363 4.103682 2.216146 3.082068 2.243722 2.900068 3.139808 3.469059 3.107965 3.202497 3.019527 0.995719 1.580065 1.701551 2.063047 3.947353 3.692533 4.055946 5.075815 4.591574 5.759389 3.865967 4.660709 3.482354 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2707,-.0771,1.4337;2.9065,-.0439,2.1597;2.4033,.7511,.9103;-.5454,-1.5477,-.894;-2.0066,2.6893,.5731;.5028,-.0995,1.8568;-3.6357,-.0196,-.2956;-3.0259,-.7621,-.1059;.1603,-1.2696,-1.5755;1.073,-1.5521,-1.1892;-4.3444,-.1043,.3541;.1399,-.2514,-1.6141;-1.7027,1.7923,.3879;-2.5022,1.263,.1565;-1.5674,-1.8074,.2572;-1.6445,-2.7281,.5386;-.462,-.1266,2.0265;-.8263,.6568,1.5693;2.4141,-1.9085,-.5644;2.4541,-1.3202,.2281;2.4015,-2.8124,-.2235;2.4178,2.0974,-.1945;1.6488,1.8752,-.7606;3.1871,2.036,-.7744;.1113,1.3129,-1.5422;-.1331,1.7349,-2.3762;-.5842,1.5665,-.8824;-1.1549,-1.3013,1.0089; 0.9250349 0.5824752 0.5111748 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= 1.49D-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 -688.771855217649 -688.771855218 1 6.863620100510e+02 -2.864163485710e+03 8.637154265692e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8534 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818843. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.38D-14 1.15D-09 XBig12= 3.72D+01 1.12D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.38D-14 1.15D-09 XBig12= 1.38D+00 1.67D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.30D-02 1.15D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 3.47D-05 6.03D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 5.16D-08 2.05D-05. 48 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 5.21D-11 5.20D-07. 4 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 3.74D-14 1.89D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 472 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 99.620 -0.147 97.658 0.700 -0.400 92.293 92.319 -0.401 91.434 0.624 -0.872 86.460 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4429.100S Tue Aug 1 14:05:59 2023 -19.17917 -19.14468 -19.14287 -19.13951 -19.13592 -19.13444 -19.12930 -19.12926 -19.11898 -1.08447 -1.03708 -1.03390 -1.03237 -1.02362 -1.01758 -1.01367 -1.00891 -1.00045 -0.57733 -0.57655 -0.55760 -0.55304 -0.55102 -0.54430 -0.53994 -0.53391 -0.53299 -0.52765 -0.44876 -0.43866 -0.43522 -0.41385 -0.41091 -0.40607 -0.39912 -0.39321 -0.37910 -0.34742 -0.34244 -0.33968 -0.33518 -0.33396 -0.32778 -0.32743 -0.32222 0.00019 0.03120 0.03962 0.05381 0.06599 0.07163 0.08082 0.09946 0.10303 0.11307 0.12248 0.12800 0.13429 0.14005 0.14600 0.14927 0.15400 0.15982 0.16155 0.16815 0.17448 0.18146 0.19008 0.20128 0.20948 0.21213 0.21394 0.21743 0.23141 0.23392 0.24176 0.24804 0.25087 0.25947 0.26347 0.27313 0.27464 0.27991 0.28109 0.28650 0.28838 0.29885 0.30345 0.30619 0.31180 0.34148 0.36403 0.37830 0.39055 0.42181 0.45062 0.45432 0.46623 0.46842 0.48738 0.49542 0.51681 0.51727 0.53061 0.53723 0.54748 0.55403 0.55876 0.57178 0.58734 0.59730 0.59774 0.60342 0.61760 0.64451 0.65159 0.65710 0.68582 0.69483 0.89082 0.92341 0.93392 0.94879 0.97118 0.98511 0.99185 0.99435 1.00825 1.02084 1.03733 1.04031 1.04729 1.05537 1.06705 1.06792 1.07057 1.07568 1.08092 1.08662 1.10595 1.11084 1.11687 1.12689 1.13586 1.14555 1.16082 1.19927 1.20854 1.22543 1.23522 1.25223 1.28399 1.28749 1.29482 1.31005 1.32780 1.33620 1.34433 1.35088 1.36182 1.36626 1.38482 1.41140 1.41612 1.42137 1.44272 1.46524 1.47267 1.48441 1.49157 1.53495 1.55248 1.56338 1.58059 1.58923 1.59518 1.61269 1.62798 1.63498 1.64873 1.66272 1.67411 1.68454 1.71379 1.71924 1.74861 1.76804 1.80822 1.81605 1.84585 1.85729 1.90021 2.00584 2.01519 2.01841 2.02955 2.03420 2.04470 2.05657 2.19006 2.22259 2.25195 2.28097 2.28730 2.29370 2.32479 2.34480 2.36434 2.38375 2.40579 2.42729 2.46742 2.56285 2.58215 2.59447 2.60157 2.60540 2.62165 2.63260 2.67987 2.69941 2.71520 2.72223 2.73195 2.73995 2.78130 2.78214 2.81433 2.82734 2.87219 2.90359 3.06745 3.07467 3.08955 3.09704 3.10101 3.11301 3.12283 3.13435 3.14426 3.14963 3.15761 3.16018 3.16349 3.17889 3.18245 3.19780 3.27236 3.28507 3.28968 3.29635 3.30333 3.31453 3.32235 3.32689 3.33749 3.34909 3.50848 3.66328 3.67866 3.70066 3.70617 3.71184 3.72515 3.73783 3.77262 3.84697 3.87710 3.89693 3.90517 3.91410 3.92168 3.93927 3.94064 3.94753 3.94962 4.95772 4.99637 5.00628 5.01659 5.03246 5.04468 5.04705 5.05718 5.17071 5.36341 5.37875 5.39038 5.42424 5.43213 5.45795 5.46580 5.49029 5.63508 5.64843 5.65059 5.65627 5.66302 5.66997 5.67837 5.72149 5.72856 5.74834 49.85530 49.86918 49.88248 49.90629 49.90842 49.92536 49.93272 49.93405 49.97090 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 -0.745861 0.347044 0.427292 0.490833 0.358485 0.376657 -0.717361 0.392942 -0.625394 0.507512 0.322284 0.455421 -0.748744 0.409995 -0.722844 0.350730 -0.702377 0.350871 -0.713249 0.411047 0.329350 -0.709563 0.394249 0.314084 -0.728346 0.346525 0.436979 0.391438 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 0.028475 -0.002135 0.828372 0.019737 0.019324 0.025151 0.027148 -0.001230 0.055158 1.00000 1.04125265e-01 -5.97633793e-01 -2.85820540e-01 9.96196069e+01 -1.46751904e-01 9.76575579e+01 7.00252499e-01 -3.99809689e-01 9.22933926e+01 -23.1679 -22.0559 -12.1855 -0.0010 -0.0009 -0.0006 23.6805 35.8579 40.3085 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 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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/ CONF63 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 45 625.3295166208 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) -0.0268952959 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965548 0.000000 0.988638 1.564019 0.000000 3.938482 4.847873 4.151455 0.000000 5.166153 5.841764 4.828797 4.715907 0.000000 1.817948 2.423291 2.287147 3.280738 3.965206 0.000000 6.154691 6.987828 6.206261 3.499070 3.278234 4.665538 0.000000 5.558230 6.390764 5.726964 2.718689 3.662236 4.091865 0.979369 0.000000 3.864127 4.795349 3.910667 1.019697 4.998492 3.642450 4.196508 3.545314 0.000000 3.238832 4.105031 3.388558 1.645078 5.529848 3.422486 5.031823 4.312603 1.030554 0.000000 6.702698 7.472551 6.824370 4.251347 3.649317 5.074825 0.965200 1.543633 5.037273 5.816041 0.000000 3.722933 4.683864 3.535620 1.633555 4.247278 3.493195 4.005965 3.543699 1.019104 1.656205 4.899488 0.000000 4.514046 5.268368 4.268035 3.760075 0.965040 3.255955 2.736155 2.918781 4.086676 4.623502 3.252174 3.402956 0.000000 5.119346 5.913910 4.989341 3.582305 1.566314 3.711836 1.770463 2.108134 4.062390 4.745297 2.302727 3.522700 0.986268 0.000000 4.371448 5.171568 4.768519 1.561199 4.529158 3.124369 2.789259 1.830801 2.575497 3.021419 3.259103 2.972879 3.604616 3.211184 0.000000 4.812281 5.526672 5.350443 2.157306 5.429573 3.641159 3.463645 2.487741 3.139159 3.428293 3.769294 3.735301 4.523237 4.100071 0.965787 0.000000 2.796744 3.372171 3.197833 3.248969 3.525271 0.980049 3.933956 3.394752 3.829899 3.837828 4.227290 3.692157 2.811856 3.096791 2.679046 3.221713 0.000000 3.185686 3.843614 3.297457 3.317640 2.552737 1.556078 3.439225 3.107692 3.817626 4.011976 3.799060 3.448568 1.858241 2.274182 2.888479 3.631694 0.977513 0.000000 2.714239 3.337604 3.041113 2.999521 6.478893 3.575947 6.343518 5.578310 2.551472 1.521805 7.055185 3.003288 5.616991 5.894721 4.066593 4.284885 4.261394 4.651168 0.000000 1.741417 2.358923 2.181384 3.210562 6.007759 2.819593 6.249141 5.518439 2.918401 1.992482 6.907508 3.145110 5.195414 5.589529 4.050978 4.344738 3.628003 4.058121 0.987788 0.000000 3.200896 3.687715 3.739573 3.276193 7.094744 3.910584 6.652342 5.802986 3.038324 2.070275 7.292128 3.688857 6.198558 6.387500 4.122308 4.118043 4.525028 5.066429 0.966150 1.559934 0.000000 2.720478 3.219609 1.741628 4.749399 4.529370 3.563913 6.413862 6.149685 4.282562 4.014607 7.132775 3.566705 4.172685 5.002580 5.597664 6.350225 4.262927 3.963648 4.022972 3.443877 4.909972 0.000000 3.002215 3.713852 2.150525 4.068012 3.975379 3.473301 5.633216 5.407118 3.573458 3.501704 6.409376 2.743714 3.543841 4.294954 4.994195 5.807278 4.028765 3.610968 3.865340 3.440510 4.778011 0.980433 0.000000 3.190685 3.607395 2.259091 5.175734 5.405263 4.323051 7.141799 6.846669 4.553000 4.185186 7.910605 3.901607 5.031943 5.816486 6.200080 6.911185 5.083082 4.847893 4.025019 3.578638 4.942460 0.965307 1.546686 0.000000 3.930821 4.832997 3.403460 3.005743 3.294562 3.701566 4.167685 4.026199 2.583206 3.042699 5.045570 1.566274 2.691744 3.117390 3.973965 4.872615 3.890544 3.315218 4.078817 3.944162 4.899289 2.784232 1.814139 3.251588 0.000000 4.855684 5.742639 4.266446 3.625248 3.622068 4.657094 4.435718 4.444931 3.123188 3.697073 5.345354 2.144967 3.179207 3.499991 4.641165 5.540683 4.791402 4.148485 4.800593 4.776029 5.633592 3.376234 2.409427 3.698684 0.966161 0.000000 4.026927 4.902264 3.578193 3.114424 2.324280 3.385310 3.488784 3.462184 3.012975 3.544860 4.296454 2.089158 1.707502 2.202242 3.694375 4.646132 3.367911 2.626128 4.600684 4.335611 5.340753 3.125284 2.257571 3.801935 0.991636 1.569577 0.000000 3.662533 4.404563 4.108849 2.013363 4.103682 2.216146 3.082068 2.243722 2.900068 3.139808 3.469059 3.107965 3.202497 3.019527 0.995719 1.580065 1.701551 2.063047 3.947353 3.692533 4.055946 5.075815 4.591574 5.759389 3.865967 4.660709 3.482354 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2707,-.0771,1.4337;2.9065,-.0439,2.1597;2.4033,.7511,.9103;-.5454,-1.5477,-.894;-2.0066,2.6893,.5731;.5028,-.0995,1.8568;-3.6357,-.0196,-.2956;-3.0259,-.7621,-.1059;.1603,-1.2696,-1.5755;1.073,-1.5521,-1.1892;-4.3444,-.1043,.3541;.1399,-.2514,-1.6141;-1.7027,1.7923,.3879;-2.5022,1.263,.1565;-1.5674,-1.8074,.2572;-1.6445,-2.7281,.5386;-.462,-.1266,2.0265;-.8263,.6568,1.5693;2.4141,-1.9085,-.5644;2.4541,-1.3202,.2281;2.4015,-2.8124,-.2235;2.4178,2.0974,-.1945;1.6488,1.8752,-.7606;3.1871,2.036,-.7744;.1113,1.3129,-1.5422;-.1331,1.7349,-2.3762;-.5842,1.5665,-.8824;-1.1549,-1.3013,1.0089; 0.9250349 0.5824752 0.5111748 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= 1.49D-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 -688.771855217628 -688.771855217614 0.000000000014 -688.771855218 2 6.863619803754e+02 -2.864163435485e+03 8.637154060203e+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. PT124.700S Tue Aug 1 14:06:16 2023 -19.17917 -19.14467 -19.14287 -19.13951 -19.13592 -19.13444 -19.12930 -19.12926 -19.11898 -1.08447 -1.03708 -1.03390 -1.03237 -1.02362 -1.01758 -1.01367 -1.00891 -1.00045 -0.57733 -0.57655 -0.55760 -0.55304 -0.55102 -0.54430 -0.53994 -0.53391 -0.53299 -0.52765 -0.44876 -0.43866 -0.43522 -0.41385 -0.41091 -0.40607 -0.39912 -0.39321 -0.37910 -0.34742 -0.34244 -0.33968 -0.33518 -0.33396 -0.32778 -0.32743 -0.32222 0.00019 0.03120 0.03962 0.05381 0.06599 0.07163 0.08082 0.09946 0.10303 0.11307 0.12248 0.12800 0.13429 0.14005 0.14600 0.14927 0.15400 0.15982 0.16155 0.16815 0.17448 0.18146 0.19008 0.20128 0.20948 0.21213 0.21394 0.21743 0.23141 0.23392 0.24176 0.24804 0.25087 0.25947 0.26347 0.27313 0.27464 0.27991 0.28109 0.28650 0.28838 0.29885 0.30345 0.30619 0.31180 0.34148 0.36403 0.37830 0.39055 0.42181 0.45062 0.45432 0.46623 0.46842 0.48738 0.49542 0.51681 0.51727 0.53061 0.53723 0.54748 0.55403 0.55876 0.57178 0.58734 0.59730 0.59774 0.60342 0.61760 0.64451 0.65159 0.65710 0.68582 0.69483 0.89082 0.92341 0.93392 0.94879 0.97118 0.98511 0.99185 0.99435 1.00825 1.02084 1.03733 1.04031 1.04729 1.05537 1.06705 1.06792 1.07057 1.07568 1.08092 1.08662 1.10595 1.11084 1.11687 1.12689 1.13586 1.14555 1.16082 1.19927 1.20854 1.22543 1.23522 1.25223 1.28399 1.28749 1.29482 1.31005 1.32780 1.33620 1.34433 1.35088 1.36182 1.36626 1.38482 1.41140 1.41612 1.42137 1.44272 1.46524 1.47267 1.48441 1.49157 1.53495 1.55248 1.56338 1.58059 1.58923 1.59518 1.61269 1.62798 1.63498 1.64873 1.66272 1.67411 1.68454 1.71379 1.71924 1.74861 1.76804 1.80822 1.81605 1.84585 1.85729 1.90021 2.00584 2.01520 2.01841 2.02955 2.03420 2.04470 2.05657 2.19006 2.22259 2.25195 2.28097 2.28730 2.29370 2.32479 2.34480 2.36434 2.38375 2.40579 2.42729 2.46742 2.56285 2.58215 2.59447 2.60157 2.60540 2.62165 2.63260 2.67987 2.69941 2.71520 2.72223 2.73195 2.73995 2.78130 2.78214 2.81433 2.82734 2.87219 2.90359 3.06745 3.07467 3.08955 3.09704 3.10101 3.11301 3.12283 3.13435 3.14426 3.14963 3.15761 3.16018 3.16349 3.17889 3.18245 3.19780 3.27236 3.28507 3.28968 3.29635 3.30333 3.31453 3.32235 3.32689 3.33749 3.34909 3.50848 3.66328 3.67866 3.70066 3.70617 3.71184 3.72515 3.73783 3.77262 3.84697 3.87710 3.89693 3.90517 3.91410 3.92168 3.93927 3.94064 3.94753 3.94962 4.95772 4.99637 5.00628 5.01660 5.03246 5.04468 5.04705 5.05718 5.17072 5.36341 5.37875 5.39038 5.42424 5.43213 5.45795 5.46580 5.49029 5.63508 5.64843 5.65059 5.65627 5.66302 5.66997 5.67837 5.72149 5.72856 5.74834 49.85530 49.86918 49.88248 49.90629 49.90842 49.92536 49.93272 49.93405 49.97090 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 -0.745860 0.347044 0.427292 0.490833 0.358485 0.376657 -0.717361 0.392942 -0.625393 0.507512 0.322284 0.455421 -0.748743 0.409995 -0.722843 0.350730 -0.702377 0.350871 -0.713249 0.411047 0.329350 -0.709563 0.394249 0.314084 -0.728346 0.346525 0.436979 0.391437 1.00000 0.2647 -1.5190 -0.7265 1.7045 -32.4058 -33.8778 -56.6471 -4.2750 -1.8939 -10.1676 8.5711 7.0991 -15.6702 -4.2750 -1.8939 -10.1676 -1.1573 -43.5388 -25.5032 -23.8769 5.8960 52.9203 24.0869 22.0829 -0.2318 -11.7774 -1112.4666 -559.3468 -521.0054 45.7955 -86.2656 -110.3241 -41.1747 56.6405 -53.9687 -282.1702 -292.1567 -191.5164 -44.2228 -29.9946 8.2498 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-003 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF63 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7718552 RMSD=6.507e-09 Dipole=-0.0760665,0.4094114,0.5256417 Quadrupole=6.0775093,-14.1545915,8.0770821,-1.9298083,-2.6202999,-3.0778672 PG=C01 [X(H19O9)] 0 -2.214349195 -1.4232812863 0.5242046756 0 -2.8273716477 -2.1495295572 0.6946453729 0 -2.4145423607 -1.0990499251 -0.3880458998 0 0.6113009982 1.2217919071 1.2528525378 0 1.8539551489 -1.1228821897 -2.6456207274 0 -0.4358174242 -1.7997677739 0.5200743456 0 3.6188208632 0.3536098775 -0.3106609986 0 3.0624524762 0.3226902605 0.4947342433 0 -0.1317129562 1.8121055024 0.8797011602 0 -1.0123260186 1.482130421 1.3012217116 0 4.3518245161 -0.2486449016 -0.1328788121 0 -0.175558063 1.6242262694 -0.1209743624 0 1.6003554524 -0.7486454887 -1.7930151423 0 2.4231715849 -0.3916387767 -1.3828399813 0 1.6837809122 0.1749853687 1.6902592339 0 1.826652462 0.1062000758 2.64293997 0 0.5338236013 -1.9422155817 0.5187879688 0 0.8341197127 -1.6638938024 -0.3688447223 0 -2.3080715375 0.9284928925 1.8760440492 0 -2.3589849786 0.0246525065 1.4808148166 0 -2.2287425617 0.7969206999 2.829900569 0 -2.5477288402 -0.3209204459 -1.9404774236 0 -1.7849798393 0.2938049419 -1.9007803176 0 -3.3298754407 0.2445920111 -1.9565753115 0 -0.2414231196 1.2075129179 -1.6293598765 0 -0.0504344339 1.9313394217 -2.2401511508 0 0.4578324526 0.5202000976 -1.7776343592 0 1.2650744219 -0.6774453307 1.3910869988 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2143,-1.4233,.5242;-2.8274,-2.1495,.6946;-2.4145,-1.0991,-.388;.6113,1.2218,1.2529;1.854,-1.1229,-2.6456;-.4358,-1.7998,.5201;3.6188,.3536,-.3107;3.0625,.3227,.4947;-.1317,1.8121,.8797;-1.0123,1.4821,1.3012;4.3518,-.2486,-.1329;-.1756,1.6242,-.121;1.6004,-.7486,-1.793;2.4232,-.3916,-1.3828;1.6838,.175,1.6903;1.8267,.1062,2.6429;.5338,-1.9422,.5188;.8341,-1.6639,-.3688;-2.3081,.9285,1.876;-2.359,.0247,1.4808;-2.2287,.7969,2.8299;-2.5477,-.3209,-1.9405;-1.785,.2938,-1.9008;-3.3299,.2446,-1.9566;-.2414,1.2075,-1.6294;-.0504,1.9313,-2.2402;.4578,.5202,-1.7776;1.2651,-.6774,1.3911; 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/ CONF63 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 45 625.3295166208 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) -0.0268952959 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965548 0.000000 0.988638 1.564019 0.000000 3.938482 4.847873 4.151455 0.000000 5.166153 5.841764 4.828797 4.715907 0.000000 1.817948 2.423291 2.287147 3.280738 3.965206 0.000000 6.154691 6.987828 6.206261 3.499070 3.278234 4.665538 0.000000 5.558230 6.390764 5.726964 2.718689 3.662236 4.091865 0.979369 0.000000 3.864127 4.795349 3.910667 1.019697 4.998492 3.642450 4.196508 3.545314 0.000000 3.238832 4.105031 3.388558 1.645078 5.529848 3.422486 5.031823 4.312603 1.030554 0.000000 6.702698 7.472551 6.824370 4.251347 3.649317 5.074825 0.965200 1.543633 5.037273 5.816041 0.000000 3.722933 4.683864 3.535620 1.633555 4.247278 3.493195 4.005965 3.543699 1.019104 1.656205 4.899488 0.000000 4.514046 5.268368 4.268035 3.760075 0.965040 3.255955 2.736155 2.918781 4.086676 4.623502 3.252174 3.402956 0.000000 5.119346 5.913910 4.989341 3.582305 1.566314 3.711836 1.770463 2.108134 4.062390 4.745297 2.302727 3.522700 0.986268 0.000000 4.371448 5.171568 4.768519 1.561199 4.529158 3.124369 2.789259 1.830801 2.575497 3.021419 3.259103 2.972879 3.604616 3.211184 0.000000 4.812281 5.526672 5.350443 2.157306 5.429573 3.641159 3.463645 2.487741 3.139159 3.428293 3.769294 3.735301 4.523237 4.100071 0.965787 0.000000 2.796744 3.372171 3.197833 3.248969 3.525271 0.980049 3.933956 3.394752 3.829899 3.837828 4.227290 3.692157 2.811856 3.096791 2.679046 3.221713 0.000000 3.185686 3.843614 3.297457 3.317640 2.552737 1.556078 3.439225 3.107692 3.817626 4.011976 3.799060 3.448568 1.858241 2.274182 2.888479 3.631694 0.977513 0.000000 2.714239 3.337604 3.041113 2.999521 6.478893 3.575947 6.343518 5.578310 2.551472 1.521805 7.055185 3.003288 5.616991 5.894721 4.066593 4.284885 4.261394 4.651168 0.000000 1.741417 2.358923 2.181384 3.210562 6.007759 2.819593 6.249141 5.518439 2.918401 1.992482 6.907508 3.145110 5.195414 5.589529 4.050978 4.344738 3.628003 4.058121 0.987788 0.000000 3.200896 3.687715 3.739573 3.276193 7.094744 3.910584 6.652342 5.802986 3.038324 2.070275 7.292128 3.688857 6.198558 6.387500 4.122308 4.118043 4.525028 5.066429 0.966150 1.559934 0.000000 2.720478 3.219609 1.741628 4.749399 4.529370 3.563913 6.413862 6.149685 4.282562 4.014607 7.132775 3.566705 4.172685 5.002580 5.597664 6.350225 4.262927 3.963648 4.022972 3.443877 4.909972 0.000000 3.002215 3.713852 2.150525 4.068012 3.975379 3.473301 5.633216 5.407118 3.573458 3.501704 6.409376 2.743714 3.543841 4.294954 4.994195 5.807278 4.028765 3.610968 3.865340 3.440510 4.778011 0.980433 0.000000 3.190685 3.607395 2.259091 5.175734 5.405263 4.323051 7.141799 6.846669 4.553000 4.185186 7.910605 3.901607 5.031943 5.816486 6.200080 6.911185 5.083082 4.847893 4.025019 3.578638 4.942460 0.965307 1.546686 0.000000 3.930821 4.832997 3.403460 3.005743 3.294562 3.701566 4.167685 4.026199 2.583206 3.042699 5.045570 1.566274 2.691744 3.117390 3.973965 4.872615 3.890544 3.315218 4.078817 3.944162 4.899289 2.784232 1.814139 3.251588 0.000000 4.855684 5.742639 4.266446 3.625248 3.622068 4.657094 4.435718 4.444931 3.123188 3.697073 5.345354 2.144967 3.179207 3.499991 4.641165 5.540683 4.791402 4.148485 4.800593 4.776029 5.633592 3.376234 2.409427 3.698684 0.966161 0.000000 4.026927 4.902264 3.578193 3.114424 2.324280 3.385310 3.488784 3.462184 3.012975 3.544860 4.296454 2.089158 1.707502 2.202242 3.694375 4.646132 3.367911 2.626128 4.600684 4.335611 5.340753 3.125284 2.257571 3.801935 0.991636 1.569577 0.000000 3.662533 4.404563 4.108849 2.013363 4.103682 2.216146 3.082068 2.243722 2.900068 3.139808 3.469059 3.107965 3.202497 3.019527 0.995719 1.580065 1.701551 2.063047 3.947353 3.692533 4.055946 5.075815 4.591574 5.759389 3.865967 4.660709 3.482354 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2707,-.0771,1.4337;2.9065,-.0439,2.1597;2.4033,.7511,.9103;-.5454,-1.5477,-.894;-2.0066,2.6893,.5731;.5028,-.0995,1.8568;-3.6357,-.0196,-.2956;-3.0259,-.7621,-.1059;.1603,-1.2696,-1.5755;1.073,-1.5521,-1.1892;-4.3444,-.1043,.3541;.1399,-.2514,-1.6141;-1.7027,1.7923,.3879;-2.5022,1.263,.1565;-1.5674,-1.8074,.2572;-1.6445,-2.7281,.5386;-.462,-.1266,2.0265;-.8263,.6568,1.5693;2.4141,-1.9085,-.5644;2.4541,-1.3202,.2281;2.4015,-2.8124,-.2235;2.4178,2.0974,-.1945;1.6488,1.8752,-.7606;3.1871,2.036,-.7744;.1113,1.3129,-1.5422;-.1331,1.7349,-2.3762;-.5842,1.5665,-.8824;-1.1549,-1.3013,1.0089; 0.9250349 0.5824752 0.5111748 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= 1.49D-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 -688.771855217628 -688.771855217616 0.000000000012 -688.771855218 2 6.863619803754e+02 -2.864163435485e+03 8.637154060203e+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. PT1370.800S Tue Aug 1 14:09:30 2023 -19.17917 -19.14467 -19.14287 -19.13951 -19.13592 -19.13444 -19.12930 -19.12926 -19.11898 -1.08447 -1.03708 -1.03390 -1.03237 -1.02362 -1.01758 -1.01367 -1.00891 -1.00045 -0.57733 -0.57655 -0.55760 -0.55304 -0.55102 -0.54430 -0.53994 -0.53391 -0.53299 -0.52765 -0.44876 -0.43866 -0.43522 -0.41385 -0.41091 -0.40607 -0.39912 -0.39321 -0.37910 -0.34742 -0.34244 -0.33968 -0.33518 -0.33396 -0.32778 -0.32743 -0.32222 0.00019 0.03120 0.03962 0.05381 0.06599 0.07163 0.08082 0.09946 0.10303 0.11307 0.12248 0.12800 0.13429 0.14005 0.14600 0.14927 0.15400 0.15982 0.16155 0.16815 0.17448 0.18146 0.19008 0.20128 0.20948 0.21213 0.21394 0.21743 0.23141 0.23392 0.24176 0.24804 0.25087 0.25947 0.26347 0.27313 0.27464 0.27991 0.28109 0.28650 0.28838 0.29885 0.30345 0.30619 0.31180 0.34148 0.36403 0.37830 0.39055 0.42181 0.45062 0.45432 0.46623 0.46842 0.48738 0.49542 0.51681 0.51727 0.53061 0.53723 0.54748 0.55403 0.55876 0.57178 0.58734 0.59730 0.59774 0.60342 0.61760 0.64451 0.65159 0.65710 0.68582 0.69483 0.89082 0.92341 0.93392 0.94879 0.97118 0.98511 0.99185 0.99435 1.00825 1.02084 1.03733 1.04031 1.04729 1.05537 1.06705 1.06792 1.07057 1.07568 1.08092 1.08662 1.10595 1.11084 1.11687 1.12689 1.13586 1.14555 1.16082 1.19927 1.20854 1.22543 1.23522 1.25223 1.28399 1.28749 1.29482 1.31005 1.32780 1.33620 1.34433 1.35088 1.36182 1.36626 1.38482 1.41140 1.41612 1.42137 1.44272 1.46524 1.47267 1.48441 1.49157 1.53495 1.55248 1.56338 1.58059 1.58923 1.59518 1.61269 1.62798 1.63498 1.64873 1.66272 1.67411 1.68454 1.71379 1.71924 1.74861 1.76804 1.80822 1.81605 1.84585 1.85729 1.90021 2.00584 2.01520 2.01841 2.02955 2.03420 2.04470 2.05657 2.19006 2.22259 2.25195 2.28097 2.28730 2.29370 2.32479 2.34480 2.36434 2.38375 2.40579 2.42729 2.46742 2.56285 2.58215 2.59447 2.60157 2.60540 2.62165 2.63260 2.67987 2.69941 2.71520 2.72223 2.73195 2.73995 2.78130 2.78214 2.81433 2.82734 2.87219 2.90359 3.06745 3.07467 3.08955 3.09704 3.10101 3.11301 3.12283 3.13435 3.14426 3.14963 3.15761 3.16018 3.16349 3.17889 3.18245 3.19780 3.27236 3.28507 3.28968 3.29635 3.30333 3.31453 3.32235 3.32689 3.33749 3.34909 3.50848 3.66328 3.67866 3.70066 3.70617 3.71184 3.72515 3.73783 3.77262 3.84697 3.87710 3.89693 3.90517 3.91410 3.92168 3.93927 3.94064 3.94753 3.94962 4.95772 4.99637 5.00628 5.01660 5.03246 5.04468 5.04705 5.05718 5.17072 5.36341 5.37875 5.39038 5.42424 5.43213 5.45795 5.46580 5.49029 5.63508 5.64843 5.65059 5.65627 5.66302 5.66997 5.67837 5.72149 5.72856 5.74834 49.85530 49.86918 49.88248 49.90629 49.90842 49.92536 49.93272 49.93405 49.97090 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 -0.745860 0.347044 0.427292 0.490833 0.358485 0.376657 -0.717361 0.392942 -0.625393 0.507512 0.322284 0.455421 -0.748743 0.409995 -0.722843 0.350730 -0.702377 0.350871 -0.713249 0.411047 0.329350 -0.709563 0.394249 0.314084 -0.728346 0.346525 0.436979 0.391437 1.00000 0.2647 -1.5190 -0.7265 1.7045 -32.4058 -33.8778 -56.6471 -4.2750 -1.8939 -10.1676 8.5711 7.0991 -15.6702 -4.2750 -1.8939 -10.1676 -1.1573 -43.5388 -25.5032 -23.8769 5.8960 52.9203 24.0869 22.0829 -0.2318 -11.7774 -1112.4666 -559.3468 -521.0054 45.7955 -86.2656 -110.3241 -41.1747 56.6405 -53.9687 -282.1702 -292.1567 -191.5164 -44.2228 -29.9946 8.2498 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-003 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/CONF63 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7718552 RMSD=6.507e-09 Dipole=-0.0760665,0.4094114,0.5256417 Quadrupole=6.0775093,-14.1545915,8.0770821,-1.9298083,-2.6202999,-3.0778672 PG=C01 [X(H19O9)] 0 -2.214349195 -1.4232812863 0.5242046756 0 -2.8273716477 -2.1495295572 0.6946453729 0 -2.4145423607 -1.0990499251 -0.3880458998 0 0.6113009982 1.2217919071 1.2528525378 0 1.8539551489 -1.1228821897 -2.6456207274 0 -0.4358174242 -1.7997677739 0.5200743456 0 3.6188208632 0.3536098775 -0.3106609986 0 3.0624524762 0.3226902605 0.4947342433 0 -0.1317129562 1.8121055024 0.8797011602 0 -1.0123260186 1.482130421 1.3012217116 0 4.3518245161 -0.2486449016 -0.1328788121 0 -0.175558063 1.6242262694 -0.1209743624 0 1.6003554524 -0.7486454887 -1.7930151423 0 2.4231715849 -0.3916387767 -1.3828399813 0 1.6837809122 0.1749853687 1.6902592339 0 1.826652462 0.1062000758 2.64293997 0 0.5338236013 -1.9422155817 0.5187879688 0 0.8341197127 -1.6638938024 -0.3688447223 0 -2.3080715375 0.9284928925 1.8760440492 0 -2.3589849786 0.0246525065 1.4808148166 0 -2.2287425617 0.7969206999 2.829900569 0 -2.5477288402 -0.3209204459 -1.9404774236 0 -1.7849798393 0.2938049419 -1.9007803176 0 -3.3298754407 0.2445920111 -1.9565753115 0 -0.2414231196 1.2075129179 -1.6293598765 0 -0.0504344339 1.9313394217 -2.2401511508 0 0.4578324526 0.5202000976 -1.7776343592 0 1.2650744219 -0.6774453307 1.3910869988 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2143,-1.4233,.5242;-2.8274,-2.1495,.6946;-2.4145,-1.0991,-.388;.6113,1.2218,1.2529;1.854,-1.1229,-2.6456;-.4358,-1.7998,.5201;3.6188,.3536,-.3107;3.0625,.3227,.4947;-.1317,1.8121,.8797;-1.0123,1.4821,1.3012;4.3518,-.2486,-.1329;-.1756,1.6242,-.121;1.6004,-.7486,-1.793;2.4232,-.3916,-1.3828;1.6838,.175,1.6903;1.8267,.1062,2.6429;.5338,-1.9422,.5188;.8341,-1.6639,-.3688;-2.3081,.9285,1.876;-2.359,.0247,1.4808;-2.2287,.7969,2.8299;-2.5477,-.3209,-1.9405;-1.785,.2938,-1.9008;-3.3299,.2446,-1.9566;-.2414,1.2075,-1.6294;-.0504,1.9313,-2.2402;.4578,.5202,-1.7776;1.2651,-.6774,1.3911; 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/ CONF63 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 45 625.3295166208 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) -0.0268952959 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965548 0.000000 0.988638 1.564019 0.000000 3.938482 4.847873 4.151455 0.000000 5.166153 5.841764 4.828797 4.715907 0.000000 1.817948 2.423291 2.287147 3.280738 3.965206 0.000000 6.154691 6.987828 6.206261 3.499070 3.278234 4.665538 0.000000 5.558230 6.390764 5.726964 2.718689 3.662236 4.091865 0.979369 0.000000 3.864127 4.795349 3.910667 1.019697 4.998492 3.642450 4.196508 3.545314 0.000000 3.238832 4.105031 3.388558 1.645078 5.529848 3.422486 5.031823 4.312603 1.030554 0.000000 6.702698 7.472551 6.824370 4.251347 3.649317 5.074825 0.965200 1.543633 5.037273 5.816041 0.000000 3.722933 4.683864 3.535620 1.633555 4.247278 3.493195 4.005965 3.543699 1.019104 1.656205 4.899488 0.000000 4.514046 5.268368 4.268035 3.760075 0.965040 3.255955 2.736155 2.918781 4.086676 4.623502 3.252174 3.402956 0.000000 5.119346 5.913910 4.989341 3.582305 1.566314 3.711836 1.770463 2.108134 4.062390 4.745297 2.302727 3.522700 0.986268 0.000000 4.371448 5.171568 4.768519 1.561199 4.529158 3.124369 2.789259 1.830801 2.575497 3.021419 3.259103 2.972879 3.604616 3.211184 0.000000 4.812281 5.526672 5.350443 2.157306 5.429573 3.641159 3.463645 2.487741 3.139159 3.428293 3.769294 3.735301 4.523237 4.100071 0.965787 0.000000 2.796744 3.372171 3.197833 3.248969 3.525271 0.980049 3.933956 3.394752 3.829899 3.837828 4.227290 3.692157 2.811856 3.096791 2.679046 3.221713 0.000000 3.185686 3.843614 3.297457 3.317640 2.552737 1.556078 3.439225 3.107692 3.817626 4.011976 3.799060 3.448568 1.858241 2.274182 2.888479 3.631694 0.977513 0.000000 2.714239 3.337604 3.041113 2.999521 6.478893 3.575947 6.343518 5.578310 2.551472 1.521805 7.055185 3.003288 5.616991 5.894721 4.066593 4.284885 4.261394 4.651168 0.000000 1.741417 2.358923 2.181384 3.210562 6.007759 2.819593 6.249141 5.518439 2.918401 1.992482 6.907508 3.145110 5.195414 5.589529 4.050978 4.344738 3.628003 4.058121 0.987788 0.000000 3.200896 3.687715 3.739573 3.276193 7.094744 3.910584 6.652342 5.802986 3.038324 2.070275 7.292128 3.688857 6.198558 6.387500 4.122308 4.118043 4.525028 5.066429 0.966150 1.559934 0.000000 2.720478 3.219609 1.741628 4.749399 4.529370 3.563913 6.413862 6.149685 4.282562 4.014607 7.132775 3.566705 4.172685 5.002580 5.597664 6.350225 4.262927 3.963648 4.022972 3.443877 4.909972 0.000000 3.002215 3.713852 2.150525 4.068012 3.975379 3.473301 5.633216 5.407118 3.573458 3.501704 6.409376 2.743714 3.543841 4.294954 4.994195 5.807278 4.028765 3.610968 3.865340 3.440510 4.778011 0.980433 0.000000 3.190685 3.607395 2.259091 5.175734 5.405263 4.323051 7.141799 6.846669 4.553000 4.185186 7.910605 3.901607 5.031943 5.816486 6.200080 6.911185 5.083082 4.847893 4.025019 3.578638 4.942460 0.965307 1.546686 0.000000 3.930821 4.832997 3.403460 3.005743 3.294562 3.701566 4.167685 4.026199 2.583206 3.042699 5.045570 1.566274 2.691744 3.117390 3.973965 4.872615 3.890544 3.315218 4.078817 3.944162 4.899289 2.784232 1.814139 3.251588 0.000000 4.855684 5.742639 4.266446 3.625248 3.622068 4.657094 4.435718 4.444931 3.123188 3.697073 5.345354 2.144967 3.179207 3.499991 4.641165 5.540683 4.791402 4.148485 4.800593 4.776029 5.633592 3.376234 2.409427 3.698684 0.966161 0.000000 4.026927 4.902264 3.578193 3.114424 2.324280 3.385310 3.488784 3.462184 3.012975 3.544860 4.296454 2.089158 1.707502 2.202242 3.694375 4.646132 3.367911 2.626128 4.600684 4.335611 5.340753 3.125284 2.257571 3.801935 0.991636 1.569577 0.000000 3.662533 4.404563 4.108849 2.013363 4.103682 2.216146 3.082068 2.243722 2.900068 3.139808 3.469059 3.107965 3.202497 3.019527 0.995719 1.580065 1.701551 2.063047 3.947353 3.692533 4.055946 5.075815 4.591574 5.759389 3.865967 4.660709 3.482354 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2707,-.0771,1.4337;2.9065,-.0439,2.1597;2.4033,.7511,.9103;-.5454,-1.5477,-.894;-2.0066,2.6893,.5731;.5028,-.0995,1.8568;-3.6357,-.0196,-.2956;-3.0259,-.7621,-.1059;.1603,-1.2696,-1.5755;1.073,-1.5521,-1.1892;-4.3444,-.1043,.3541;.1399,-.2514,-1.6141;-1.7027,1.7923,.3879;-2.5022,1.263,.1565;-1.5674,-1.8074,.2572;-1.6445,-2.7281,.5386;-.462,-.1266,2.0265;-.8263,.6568,1.5693;2.4141,-1.9085,-.5644;2.4541,-1.3202,.2281;2.4015,-2.8124,-.2235;2.4178,2.0974,-.1945;1.6488,1.8752,-.7606;3.1871,2.036,-.7744;.1113,1.3129,-1.5422;-.1331,1.7349,-2.3762;-.5842,1.5665,-.8824;-1.1549,-1.3013,1.0089; 0.9250349 0.5824752 0.5111748 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 522 RedAO= T EigKep= 8.31D-05 NBF= 522 NBsUse= 522 1.00D-06 EigRej= -1.00D+00 NBFU= 522 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 576 576 576 576 576 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.779343654187 -688.796208247676 -0.016864593489 -688.796271796706 -0.000063549029 -688.796283598109 -0.000011801403 -688.796289746744 -0.000006148634 -688.796289797507 -0.000000050763 -688.796289824970 -0.000000027463 -688.796289825086 -0.000000000116 -688.796289825180 -0.000000000094 -688.796289825 9 6.863034384746e+02 -2.864292552648e+03 8.638786304759e+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. PT1384.800S Tue Aug 1 14:12:23 2023 -19.17881 -19.14443 -19.14250 -19.13934 -19.13563 -19.13412 -19.12917 -19.12917 -19.11896 -1.08362 -1.03630 -1.03303 -1.03146 -1.02271 -1.01664 -1.01268 -1.00794 -0.99950 -0.57640 -0.57568 -0.55664 -0.55208 -0.54998 -0.54330 -0.53891 -0.53291 -0.53201 -0.52671 -0.44874 -0.43871 -0.43523 -0.41410 -0.41107 -0.40623 -0.39927 -0.39336 -0.37931 -0.34765 -0.34254 -0.33994 -0.33544 -0.33413 -0.32808 -0.32771 -0.32249 -0.00093 0.02966 0.03780 0.05210 0.06407 0.07010 0.07922 0.09831 0.10167 0.11214 0.12146 0.12707 0.13341 0.13850 0.14402 0.14777 0.15201 0.15798 0.15971 0.16639 0.17252 0.17860 0.18802 0.19800 0.20455 0.20814 0.21057 0.21409 0.22871 0.23028 0.23935 0.24364 0.24468 0.25642 0.26130 0.26978 0.27094 0.27691 0.27755 0.28305 0.28497 0.29531 0.29920 0.30216 0.30480 0.33043 0.35557 0.36580 0.37938 0.41141 0.43345 0.44288 0.45210 0.45725 0.45956 0.47841 0.48749 0.49434 0.49559 0.50343 0.50683 0.51352 0.51895 0.52973 0.53667 0.54080 0.54226 0.55829 0.56860 0.56944 0.57260 0.58600 0.59597 0.60567 0.62846 0.63048 0.64552 0.65502 0.66266 0.66587 0.68209 0.69877 0.71036 0.71693 0.72984 0.74005 0.74469 0.76185 0.77998 0.78314 0.79779 0.82142 0.83084 0.83665 0.83723 0.85639 0.85788 0.87027 0.87267 0.88342 0.88413 0.89186 0.89908 0.90191 0.90820 0.91783 0.92908 0.93468 0.94068 0.94484 0.95254 0.95884 0.96386 0.97000 0.98244 0.99101 1.00557 1.01513 1.02251 1.02434 1.03151 1.03842 1.04933 1.05117 1.06380 1.06771 1.07494 1.07818 1.09087 1.09730 1.10978 1.11399 1.12057 1.13229 1.13722 1.14515 1.15659 1.16560 1.17610 1.18194 1.19073 1.20624 1.22941 1.23997 1.24998 1.25472 1.26386 1.26959 1.27366 1.29284 1.30079 1.31309 1.31965 1.32480 1.34615 1.35035 1.36335 1.36961 1.38279 1.39394 1.40047 1.41837 1.43571 1.44973 1.46351 1.47323 1.51233 1.52126 1.52695 1.53583 1.54625 1.55088 1.55525 1.57101 1.57327 1.58496 1.59025 1.60393 1.62750 1.63044 1.64896 1.66213 1.66835 1.69130 1.71630 1.72554 1.73574 1.75794 1.76981 1.78055 1.81329 1.83581 1.87012 1.88353 1.90957 1.92557 1.96030 2.00060 2.02835 2.05586 2.15608 2.17077 2.21044 2.21811 2.24351 2.25399 2.27212 2.29675 2.31124 2.32477 2.35091 2.39510 2.69761 2.71388 2.72790 2.73393 2.74833 2.75528 2.78040 2.79150 2.81555 2.83839 2.85037 2.85194 2.87214 2.88350 2.91792 2.95384 2.98030 3.01762 3.03830 3.10467 3.11103 3.12410 3.13903 3.15685 3.16519 3.17911 3.21064 3.22621 3.23834 3.24790 3.26571 3.27802 3.28864 3.30183 3.30299 3.31369 3.32713 3.34590 3.35194 3.37904 3.39040 3.40781 3.41116 3.41791 3.42618 3.43156 3.44572 3.45186 3.46437 3.47440 3.48518 3.49360 3.49650 3.51397 3.51987 3.53421 3.53717 3.56216 3.57105 3.58208 3.59119 3.59746 3.60472 3.62862 3.78856 3.80186 3.82204 3.83632 3.83990 3.85773 3.87436 3.94215 3.97629 4.00627 4.01485 4.02205 4.03338 4.04352 4.04555 4.04976 4.08418 4.10863 4.11685 4.13686 4.15329 4.17556 4.18277 4.19414 4.20640 4.23310 4.26508 4.27466 4.30344 4.33832 4.35942 4.37467 4.38105 4.38445 4.40664 4.42010 4.43434 4.44414 4.62227 4.62994 4.63557 4.63668 4.64417 4.65147 4.65697 4.69806 4.75174 4.83203 4.83883 4.85009 4.85422 4.86674 4.87671 4.88951 4.89777 4.90867 4.93192 5.02040 5.04368 5.05327 5.06217 5.10522 5.12975 5.14824 5.15174 5.15688 5.18970 5.20824 5.21412 5.21635 5.24311 5.24806 5.26812 5.28350 5.28809 5.29451 5.30222 5.31271 5.31673 5.33483 5.34378 5.34776 5.35815 5.36010 5.36495 5.39121 5.40189 5.40927 5.41368 5.42095 5.43243 5.44559 5.45349 5.45815 5.47247 5.47913 5.50338 5.51087 5.54605 5.55590 5.57044 5.57447 5.58298 5.58682 5.58853 5.59725 5.60611 5.60940 5.62436 5.63242 5.66246 5.69903 5.70629 5.71332 5.71919 5.73085 5.74185 5.74922 5.77790 5.78539 5.79802 5.80992 5.86958 5.87546 5.90482 5.93867 5.94925 5.98341 6.74793 6.78058 6.91133 6.93359 6.93780 6.95932 6.96376 6.98384 6.99153 6.99278 7.00702 7.02041 7.03346 7.04752 7.05063 7.08282 7.11262 7.12897 7.17204 14.35906 14.36943 14.37641 14.38131 14.38391 14.38594 14.39304 14.39675 14.39929 14.40590 14.40951 14.41315 14.42334 14.43039 14.44033 14.44975 14.45333 14.45944 14.46349 14.46607 14.47350 14.48185 14.48655 14.48947 14.50201 14.50905 14.52115 14.66583 14.66927 14.67045 14.67911 14.68278 14.68495 14.68828 14.71502 14.85986 14.88781 15.02373 15.03067 15.03843 15.05135 15.05455 15.06631 15.07034 15.07291 49.98692 50.00246 50.00812 50.02616 50.03709 50.04809 50.06131 50.06315 50.09451 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 -0.765507 0.301987 0.488011 0.591248 0.310181 0.431503 -0.765656 0.452266 -0.828200 0.628552 0.292481 0.582909 -0.739953 0.452084 -0.771458 0.303863 -0.837100 0.399881 -0.814080 0.500248 0.299942 -0.779497 0.475218 0.292469 -0.807115 0.306446 0.516105 0.483175 1.00000 0.2704 -1.5203 -0.8228 1.7497 -32.2144 -33.6638 -55.7915 -4.2312 -1.7232 -9.7485 8.3422 6.8928 -15.2349 -4.2312 -1.7232 -9.7485 -1.2343 -42.6410 -25.0947 -22.9926 6.0945 50.9212 23.6327 20.9588 -0.3034 -11.0267 -1109.1025 -556.8714 -513.5198 42.9041 -82.5275 -107.2723 -38.1478 55.5965 -53.2870 -281.0475 -289.5383 -190.4727 -42.1334 -29.4351 7.3721 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-003 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF63water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7962898 RMSD=4.302e-09 Dipole=-0.0795036,0.4464422,0.5179404 Quadrupole=5.902523,-13.71522,7.812697,-1.7978179,-2.6258413,-2.9086341 PG=C01 [X(H19O9)] 0 -2.214349195 -1.4232812863 0.5242046756 0 -2.8273716477 -2.1495295572 0.6946453729 0 -2.4145423607 -1.0990499251 -0.3880458998 0 0.6113009982 1.2217919071 1.2528525378 0 1.8539551489 -1.1228821897 -2.6456207274 0 -0.4358174242 -1.7997677739 0.5200743456 0 3.6188208632 0.3536098775 -0.3106609986 0 3.0624524762 0.3226902605 0.4947342433 0 -0.1317129562 1.8121055024 0.8797011602 0 -1.0123260186 1.482130421 1.3012217116 0 4.3518245161 -0.2486449016 -0.1328788121 0 -0.175558063 1.6242262694 -0.1209743624 0 1.6003554524 -0.7486454887 -1.7930151423 0 2.4231715849 -0.3916387767 -1.3828399813 0 1.6837809122 0.1749853687 1.6902592339 0 1.826652462 0.1062000758 2.64293997 0 0.5338236013 -1.9422155817 0.5187879688 0 0.8341197127 -1.6638938024 -0.3688447223 0 -2.3080715375 0.9284928925 1.8760440492 0 -2.3589849786 0.0246525065 1.4808148166 0 -2.2287425617 0.7969206999 2.829900569 0 -2.5477288402 -0.3209204459 -1.9404774236 0 -1.7849798393 0.2938049419 -1.9007803176 0 -3.3298754407 0.2445920111 -1.9565753115 0 -0.2414231196 1.2075129179 -1.6293598765 0 -0.0504344339 1.9313394217 -2.2401511508 0 0.4578324526 0.5202000976 -1.7776343592 0 1.2650744219 -0.6774453307 1.3910869988