Gaussian 16 GINC-BELVIS12 LAMSABHI Optimization basicity/ CONF68 gas EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 45 45 312 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(H19O9)] C1[X(H19O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 143.9946 1 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5731,.0432,1.5103;-2.1416,.3063,.7362;-2.1584,-.3512,2.1629;1.2263,1.9841,1.1631;-.0353,-2.544,.0878;.1121,-4.8528,.7028;-2.8682,.575,-.6974;-3.2518,1.4254,-.9201;1.9109,1.8934,.4002;2.2815,.9328,.397;-2.2347,.3545,-1.4001;1.4517,2.0638,-.499;.1576,-1.5826,.0341;-.4328,-1.1401,.6764;.2037,1.9431,2.2381;-.5292,1.3121,2.0675;-.4493,-4.2072,.2678;-1.03,-4.703,-.313;2.6197,-.5122,.2999;3.2028,-.8915,.9612;1.798,-1.0499,.2604;-.5841,-.2006,-2.169;-.5859,-.7,-2.9896;-.2674,-.8064,-1.458;.6863,2.1802,-1.7889;1.1574,2.5384,-2.545;.2653,1.3389,-2.0645;-.1649,2.7598,2.5813; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228744/Gau-27745.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228744/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicity/g #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization basicity/ CONF68 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 2 4 4 5 5 6 7 7 9 9 10 12 13 13 13 15 15 17 19 19 22 22 22 25 25 2 3 14 16 7 9 15 13 17 17 8 11 10 12 19 25 14 21 24 16 28 18 20 21 23 24 27 26 27 0.9959 0.9612 1.8427 1.735 1.6295 1.029 1.4843 0.982 1.7233 0.9597 0.9591 0.9715 1.0296 1.024 1.4873 1.5044 0.9782 1.7395 1.7348 0.982 0.9595 0.9594 0.9598 0.9828 0.9606 0.9863 1.7614 0.9602 0.9802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 2 2 2 3 3 14 2 2 8 4 4 10 5 5 5 14 14 21 1 4 4 16 5 5 6 10 10 20 13 23 23 24 12 12 26 1 1 1 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 14 15 15 15 17 17 17 19 19 19 21 22 22 22 25 25 25 3 14 16 14 16 16 8 11 11 10 12 12 14 21 24 21 24 24 13 16 28 28 6 18 18 20 21 21 19 24 27 27 26 27 27 106.7621 99.8521 113.5726 114.8738 116.6423 104.0448 121.9277 107.9483 107.1019 108.906 109.7591 108.2945 106.7646 118.5509 115.9068 110.1955 102.3827 101.8819 163.9651 113.962 120.0173 108.803 123.785 125.5116 106.3059 118.4916 110.1239 108.629 163.9932 107.2832 120.3962 109.8266 117.0217 113.149 108.0273 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 1 9 13 9 9 1 13 22 1 9 13 9 9 1 13 22 2 4 5 10 12 16 24 27 2 4 5 10 12 16 24 27 7 15 17 19 25 15 22 25 7 15 17 19 25 15 22 25 9 5 3 1 1 19 2 10 9 5 3 1 1 19 2 10 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 174.6643 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.1954 176.1454 173.337 174.3744 167.4657 167.992 171.6226 169.9417 179.2804 180.5002 174.408 182.8187 176.8809 174.3377 190.6324 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 3 3 14 14 16 16 2 3 16 2 2 3 3 14 14 10 10 12 12 4 4 12 12 4 4 10 10 14 14 21 21 24 24 5 21 24 5 14 24 5 5 14 14 21 21 10 20 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 19 19 22 22 22 22 7 7 7 7 7 7 14 14 14 15 15 15 15 15 15 15 15 15 15 19 19 19 19 25 25 25 25 17 17 17 17 17 17 14 14 14 21 21 21 22 22 22 22 22 22 21 21 25 25 25 25 8 11 8 11 8 11 13 13 13 4 28 4 28 4 28 16 28 16 28 20 21 20 21 26 27 26 27 6 18 6 18 6 18 1 1 1 19 19 19 23 27 23 27 23 27 13 13 12 26 12 26 95.5359 -141.4325 -146.3305 -23.299 -39.2687 83.7628 39.2724 153.0484 -78.234 -70.9388 65.3681 160.7253 -62.9678 34.2974 170.6043 -61.3992 166.8465 54.929 -76.8253 -73.5817 51.6716 169.7712 -64.9754 151.0194 -82.7897 -92.2924 33.8986 -106.0149 98.8932 17.8276 -137.2643 141.7739 -13.3181 -140.8451 89.1643 -18.6159 169.6132 -67.0178 41.0947 -30.9763 -166.485 -145.362 79.1294 101.9293 -33.5793 22.549 153.8226 -132.2664 0.5727 -6.227 126.6121 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 606.3157418834 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= 1.95D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 30 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00021 0.00108 0.00124 0.00152 0.00228 0.00331 0.00373 0.00458 0.00509 0.00708 0.00805 0.01047 0.01181 0.01259 0.01364 0.01508 0.01692 0.01863 0.02134 0.02172 0.02398 0.02827 0.02924 0.03147 0.03253 0.03625 0.04175 0.04704 0.05263 0.05360 0.05798 0.05845 0.06119 0.06256 0.06840 0.07058 0.07190 0.07731 0.07859 0.08496 0.08648 0.09188 0.09428 0.10690 0.11156 0.11566 0.11624 0.12299 0.12515 0.13111 0.13598 0.14548 0.15041 0.15834 0.15952 0.16567 0.19316 0.19967 0.39792 0.40888 0.42321 0.46815 0.48468 0.49084 0.49483 0.50263 0.50383 0.50991 0.52687 0.55084 0.55272 0.55460 0.55503 0.55535 0.55580 0.55721 0.56416 1.08218 -2.94182592e-09 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 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 1.87512 1.82166 3.49659 3.33983 3.16690 1.92861 2.87243 1.85480 3.32446 1.82026 1.81760 1.84134 1.93246 1.92755 2.86969 2.89021 1.85227 3.33064 3.34414 1.85620 1.81747 1.82009 1.81791 1.85910 1.82124 1.86613 3.38290 1.81895 1.85401 1.86863 1.73939 1.93514 2.03448 2.05769 1.80309 2.26819 1.98041 1.88692 1.89260 1.92287 1.88957 1.86596 2.04219 2.00256 1.95449 1.83817 1.75135 2.84952 2.06903 2.20086 1.91017 2.20618 2.21977 1.85631 2.17769 1.96773 1.91000 2.82214 1.86799 2.09262 1.95481 2.13761 2.00768 1.89842 2.97620 3.00339 3.14123 3.01181 3.03140 2.89628 2.92156 2.94408 2.94730 3.10934 3.13964 3.02132 3.20018 3.06028 3.03537 3.35100 1.31608 -2.50183 -2.87463 -0.40936 -1.04780 1.41747 0.70506 2.70702 -1.29006 -1.22277 1.47785 2.83745 -0.74510 0.58570 -2.99686 -1.04419 2.59695 0.97995 -1.66209 -1.54320 0.84386 2.70696 -1.18916 2.48987 -1.42887 -1.76805 0.59639 -1.80027 1.39387 0.40736 -2.68168 2.45254 -0.63650 -2.50091 1.52396 -0.36348 2.88871 -1.23183 0.71079 -0.45206 -2.84261 -2.47874 1.41390 1.79689 -0.59366 0.43767 2.94190 -2.34306 0.16965 -0.11989 2.39282 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 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0.00003 -0.00006 -0.00001 0.00004 -0.00005 0.00002 0.00002 -0.00001 -0.00004 0.00000 -0.00002 0.00005 -0.00002 0.00003 -0.00001 0.00004 0.00001 -0.00000 -0.00003 -0.00004 0.00009 -0.00000 -0.00004 0.00012 0.00004 0.00002 -0.00003 0.00000 -0.00003 0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00010 -0.00013 0.00010 -0.00013 0.00010 -0.00013 0.00037 0.00039 0.00030 -0.00005 -0.00010 -0.00005 -0.00010 -0.00000 -0.00005 0.00007 0.00015 0.00004 0.00012 0.00013 0.00002 0.00018 0.00008 -0.00011 -0.00004 -0.00017 -0.00010 -0.00027 -0.00091 -0.00020 -0.00085 -0.00027 -0.00091 -0.00021 -0.00025 -0.00028 -0.00024 -0.00017 -0.00017 0.00006 0.00006 0.00003 0.00003 0.00003 0.00003 0.00008 -0.00001 0.00011 0.00019 0.00009 0.00017 0.00001 0.00000 -0.00002 0.00005 0.00002 0.00002 -0.00005 -0.00000 0.00006 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00007 0.00006 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00004 -0.00003 -0.00001 0.00002 -0.00004 -0.00003 0.00005 -0.00001 -0.00002 0.00000 0.00000 0.00003 -0.00001 -0.00004 -0.00002 0.00003 0.00003 -0.00005 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00002 0.00004 0.00001 -0.00002 0.00003 0.00002 0.00004 0.00001 -0.00000 0.00001 -0.00002 0.00000 -0.00000 0.00002 -0.00006 -0.00000 -0.00003 -0.00002 -0.00000 0.00003 0.00001 0.00005 -0.00006 0.00001 -0.00009 -0.00009 -0.00014 -0.00013 -0.00012 -0.00012 0.00011 0.00009 0.00008 -0.00002 -0.00009 -0.00005 -0.00012 -0.00002 -0.00009 -0.00002 0.00009 -0.00002 0.00008 0.00006 0.00008 0.00008 0.00010 -0.00009 0.00001 -0.00011 -0.00001 0.00039 -0.00004 0.00036 -0.00008 0.00042 -0.00001 -0.00005 -0.00006 -0.00007 0.00016 0.00015 0.00013 0.00001 -0.00001 0.00002 0.00001 0.00007 0.00005 -0.00018 -0.00016 -0.00009 0.00001 -0.00006 0.00005 0.00001 0.00000 -0.00002 -0.00002 -0.00002 0.00002 -0.00003 0.00000 -0.00008 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00002 0.00004 -0.00000 0.00008 0.00005 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00010 -0.00004 -0.00008 0.00002 -0.00014 -0.00002 0.00002 -0.00004 -0.00007 0.00002 0.00005 0.00003 -0.00008 -0.00005 -0.00003 0.00006 -0.00003 -0.00006 0.00004 -0.00004 0.00003 0.00003 -0.00001 -0.00004 0.00000 -0.00000 0.00009 -0.00001 0.00001 0.00002 0.00006 0.00005 0.00001 -0.00003 -0.00003 0.00007 0.00000 -0.00004 0.00014 -0.00002 0.00001 -0.00006 -0.00001 -0.00003 0.00006 -0.00002 0.00006 -0.00005 -0.00000 0.00002 -0.00021 -0.00004 -0.00027 -0.00002 -0.00025 0.00048 0.00048 0.00037 -0.00007 -0.00019 -0.00011 -0.00023 -0.00003 -0.00014 0.00006 0.00024 0.00002 0.00020 0.00018 0.00010 0.00026 0.00018 -0.00021 -0.00003 -0.00029 -0.00010 0.00013 -0.00096 0.00016 -0.00092 0.00016 -0.00093 -0.00026 -0.00032 -0.00035 -0.00008 -0.00002 -0.00004 0.00007 0.00005 0.00005 0.00004 0.00010 0.00009 -0.00011 -0.00017 0.00002 0.00021 0.00003 0.00022 1.87513 1.82166 3.49656 3.33981 3.16689 1.92862 2.87240 1.85481 3.32438 1.82026 1.81760 1.84134 1.93247 1.92755 2.86966 2.89026 1.85227 3.33072 3.34418 1.85621 1.81748 1.82010 1.81791 1.85910 1.82125 1.86614 3.38288 1.81895 1.85402 1.86865 1.73938 1.93525 2.03444 2.05761 1.80312 2.26805 1.98040 1.88694 1.89256 1.92280 1.88959 1.86601 2.04223 2.00248 1.95445 1.83815 1.75140 2.84949 2.06897 2.20090 1.91013 2.20621 2.21980 1.85630 2.17765 1.96773 1.91000 2.82223 1.86798 2.09263 1.95483 2.13766 2.00773 1.89843 2.97617 3.00336 3.14131 3.01182 3.03136 2.89642 2.92154 2.94410 2.94724 3.10932 3.13961 3.02138 3.20016 3.06034 3.03532 3.35100 1.31610 -2.50205 -2.87466 -0.40962 -1.04782 1.41722 0.70554 2.70751 -1.28969 -1.22285 1.47766 2.83735 -0.74533 0.58568 -2.99700 -1.04413 2.59719 0.97997 -1.66189 -1.54302 0.84396 2.70722 -1.18898 2.48966 -1.42890 -1.76834 0.59629 -1.80015 1.39291 0.40752 -2.68261 2.45270 -0.63743 -2.50117 1.52364 -0.36382 2.88863 -1.23186 0.71075 -0.45199 -2.84255 -2.47868 1.41394 1.79699 -0.59357 0.43757 2.94173 -2.34305 0.16985 -0.11986 2.39304 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000003 0.000773 0.000173 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.710986e-09 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 2 4 4 5 5 6 7 7 9 9 10 12 13 13 13 15 15 17 19 19 22 22 22 25 25 2 3 14 16 7 9 15 13 17 17 8 11 10 12 19 25 14 21 24 16 28 18 20 21 23 24 27 26 27 0.9923 0.964 1.8503 1.7674 1.6759 1.0206 1.52 0.9815 1.7592 0.9632 0.9618 0.9744 1.0226 1.02 1.5186 1.5294 0.9802 1.7625 1.7696 0.9823 0.9618 0.9632 0.962 0.9838 0.9638 0.9875 1.7902 0.9625 0.9811 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 2 2 2 3 3 14 2 2 8 4 4 10 5 5 5 14 14 21 1 4 4 16 5 5 6 10 10 20 13 23 23 24 12 12 26 1 1 1 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 14 15 15 15 17 17 17 19 19 19 21 22 22 22 25 25 25 3 14 16 14 16 16 8 11 11 10 12 12 14 21 24 21 24 24 13 16 28 28 6 18 18 20 21 21 19 24 27 27 26 27 27 107.0649 99.6598 110.8756 116.5668 117.8968 103.3097 129.9578 113.4694 108.1126 108.4378 110.1724 108.2643 106.9118 117.009 114.7384 111.9843 105.3195 100.3447 163.2655 118.5467 126.1002 109.4446 126.4047 127.1837 106.3588 124.7722 112.7425 109.4351 161.697 107.0277 119.8985 112.0025 122.4758 115.0315 108.7715 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 1 9 13 9 9 1 13 22 1 9 13 9 9 1 13 2 4 5 10 12 16 24 27 2 4 5 10 12 16 24 7 15 17 19 25 15 22 25 7 15 17 19 25 15 22 9 5 3 1 1 19 2 10 9 5 3 1 1 19 2 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 170.5236 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 172.0815 179.9794 172.5643 173.6862 165.9444 167.3929 168.6835 168.868 178.1519 179.8881 173.1088 183.3568 175.3412 173.9137 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 3 3 14 14 16 16 2 3 16 2 2 3 3 14 14 10 10 12 12 4 4 12 12 4 4 10 10 14 14 21 21 24 24 5 21 24 5 14 24 5 5 14 14 21 21 10 20 23 23 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 19 19 22 22 22 7 7 7 7 7 7 14 14 14 15 15 15 15 15 15 15 15 15 15 19 19 19 19 25 25 25 25 17 17 17 17 17 17 14 14 14 21 21 21 22 22 22 22 22 22 21 21 25 25 25 8 11 8 11 8 11 13 13 13 4 28 4 28 4 28 16 28 16 28 20 21 20 21 26 27 26 27 6 18 6 18 6 18 1 1 1 19 19 19 23 27 23 27 23 27 13 13 12 26 12 75.406 -143.3444 -164.704 -23.4545 -60.0344 81.2151 40.397 155.1009 -73.9152 -70.0598 84.6747 162.5742 -42.6913 33.5583 -171.7072 -59.8278 148.7943 56.1472 -95.2307 -88.4191 48.3495 155.0976 -68.1338 142.659 -81.8683 -101.3019 34.1708 -103.148 79.8628 23.3401 -153.6491 140.5201 -36.469 -143.2914 87.3165 -20.8256 165.511 -70.5788 40.7253 -25.901 -162.8693 -142.0213 81.0104 102.9542 -34.0142 25.0769 168.5585 -134.2477 9.72 -6.8691 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0241102805 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 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6.447689 0.000000 3.392245 2.409147 3.838230 5.126913 5.228228 7.389713 0.961831 0.000000 4.222559 4.450370 5.104893 1.020575 4.910184 7.102344 5.023156 5.517475 0.000000 4.212460 4.547992 5.065917 1.657551 4.246380 6.292734 5.218207 5.850116 1.022613 0.000000 3.094247 2.249132 3.758106 4.543532 3.965806 6.207821 0.974393 1.567573 4.724212 4.849131 0.000000 4.314166 4.313897 5.256915 1.673315 4.941541 7.254169 4.541616 4.956743 1.020018 1.655288 4.124483 0.000000 2.803225 3.057925 3.410807 3.920317 0.981519 3.402322 3.739125 4.678095 3.968015 3.374665 3.401024 3.978494 0.000000 1.850313 2.241522 2.438930 3.644799 1.576026 3.841284 3.261018 4.198450 3.942031 3.521497 3.173818 4.018909 0.980179 0.000000 2.728621 3.211254 3.346523 1.520025 4.972261 7.083981 4.380329 4.838198 2.534455 2.952736 4.595434 3.046126 4.129128 3.512767 0.000000 1.767364 2.314737 2.376361 2.168480 4.379755 6.485292 3.662732 4.195761 3.093326 3.345884 3.985243 3.434014 3.603082 2.837767 0.982260 0.000000 4.689791 4.960548 4.798134 6.576489 1.759227 0.963239 5.540457 6.473053 6.628080 5.896654 5.290374 6.681250 2.740745 3.167746 6.580628 5.926104 0.000000 5.133759 5.270858 5.167678 7.299903 2.463867 1.542106 5.658235 6.542213 7.366296 6.688212 5.424941 7.330248 3.409905 3.772063 7.256916 6.535144 0.963152 0.000000 4.451956 4.877106 5.206308 2.993068 3.355162 5.065687 5.602721 6.386340 2.531643 1.518573 5.155533 2.945973 2.714166 3.181130 3.945444 4.074101 4.802486 5.655124 0.000000 5.080624 5.617970 5.739825 3.639505 3.769251 5.064745 6.466036 7.275760 3.221665 2.213097 6.054830 3.780232 3.313228 3.781440 4.491821 4.666380 4.983527 5.894449 0.961995 0.000000 3.809807 4.229447 4.518075 3.246993 2.375080 4.214571 4.985330 5.838517 3.001335 2.104526 4.565170 3.278407 1.762500 2.315295 3.920233 3.806353 3.874803 4.714039 0.983796 1.588427 0.000000 3.931126 3.451390 4.736341 4.378666 3.321336 5.545371 2.807851 3.425035 4.167573 4.024218 1.890998 3.505735 2.738489 3.075848 4.959850 4.558862 4.708540 4.970076 4.027818 4.923158 3.517974 0.000000 4.764403 4.263009 5.506527 5.278967 3.645813 5.596611 3.462331 4.008958 4.978735 4.760146 2.517184 4.287973 3.273471 3.761431 5.911843 5.502024 4.766071 4.903349 4.582770 5.419730 4.066589 0.963760 0.000000 3.444322 3.179027 4.217631 4.125354 2.355577 4.639775 3.006955 3.809058 3.971025 3.633700 2.274689 3.529453 1.769641 2.238064 4.625193 4.171254 3.833313 4.205271 3.375928 4.212988 2.712599 0.987516 1.568890 0.000000 4.716718 4.393921 5.672246 3.024757 5.192526 7.565357 4.036344 4.296214 2.544714 2.988063 3.426755 1.529434 4.286516 4.410842 4.118300 4.264216 6.868018 7.357923 3.915795 4.834623 4.033420 2.746425 3.397662 3.190537 0.000000 5.671054 5.308462 6.623491 3.802248 5.978098 8.289942 4.792074 4.947021 3.196085 3.643851 4.125171 2.201498 5.110010 5.316301 4.978918 5.191665 7.602813 8.066882 4.542127 5.415122 4.758769 3.323416 3.777621 3.888848 0.962548 0.000000 4.420980 4.018569 5.357617 3.463930 4.527091 6.874467 3.503443 3.866258 3.055317 3.242761 2.743547 2.138112 3.693876 3.910054 4.406050 4.345166 6.130553 6.549463 3.828281 4.777839 3.736781 1.790151 2.419391 2.346153 0.981100 1.580138 0.000000 3.300934 3.733175 3.757822 2.226697 5.867042 7.931936 4.872915 5.192176 3.230809 3.781115 5.207981 3.722850 5.048466 4.369682 0.961765 1.587074 7.434031 8.086493 4.854706 5.352311 4.871685 5.769135 6.730622 5.502935 4.745705 5.549019 5.125766 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:-.4004,1.1614,1.9249;-.2829,1.9356,1.3155;-.9208,1.4689,2.6758;2.3043,-.8851,.9281;-2.459,-.6351,-.0064;-4.7018,-1.5952,.28;-.1403,2.9525,-.0089;.3837,3.7513,-.1208;2.3934,-1.3845,.0426;1.569,-1.9773,-.0788;-.1635,2.4834,-.8627;2.4281,-.7225,-.7327;-1.4825,-.5373,-.0248;-1.2328,-.0199,.7693;1.9596,-.1746,2.2269;1.15,.3808,2.2576;-4.2095,-.8074,.0253;-4.8637,-.1539,-.244;.22,-2.6296,-.3252;-.0244,-3.5124,-.0313;-.533,-2.0145,-.1752;-.3571,.9867,-2.0021;-.8691,1.0602,-2.8153;-.8563,.3844,-1.3995;2.3019,.3168,-1.8476;2.8222,.2731,-2.6562;1.3822,.5696,-2.0773;2.5867,.137,2.8861; 0.7284343 0.5283863 0.4866706 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= 2.08D-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 -1.20804590e+00 1.78858957e-01 -2.09134801e-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 0.002715444 -0.000070616 -0.000602271 -0.001216120 -0.000139552 0.000137639 -0.001736009 -0.001277065 0.002411018 0.001648922 -0.000136976 -0.001628481 -0.000363570 -0.001045526 0.000290884 0.002052942 -0.002673167 0.002047939 0.000655264 -0.001338579 0.002085747 -0.002598498 0.002977879 -0.001322873 0.000413515 0.000393948 0.000028789 -0.000662573 0.002285240 0.000091027 0.002034843 -0.000355942 -0.003236422 0.000921856 -0.000171844 0.001902183 0.001179507 0.001452488 -0.000914403 -0.001643883 0.000492392 0.001992071 0.001426232 -0.000356312 -0.000195812 -0.001918661 -0.001090075 0.000192340 0.000784725 0.003500129 0.000136755 -0.002834372 -0.002090879 -0.002247221 0.000367336 0.001036906 -0.000800333 0.002589713 -0.001959503 0.001417048 -0.001253436 -0.001922317 -0.000128442 -0.001471091 0.002858943 0.001636477 0.000002098 -0.001517700 -0.002922515 0.000917404 -0.002274301 0.000573750 -0.000192462 0.000581528 0.001284203 0.000793242 0.001893494 -0.002911571 -0.001426310 -0.001465340 -0.001594752 -0.001186060 0.002412748 0.002277226 0.003500129 0.001631502 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.662947942431 -688.662948251512 -0.000000309081 -688.662948253658 -0.000000002146 -688.662948254391 -0.000000000732 -688.662948254526 -0.000000000136 -688.662948255 5 6.864539876016e+02 -2.818703216389e+03 8.422936840973e+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) PT20841S Tue Aug 1 12:39:04 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 -0.743162 0.444212 0.308006 0.477170 0.530042 0.307470 -0.628453 0.299783 -0.630162 0.466392 0.357809 0.473331 -0.834306 0.359462 -0.673816 0.408424 -0.619829 0.305353 -0.654633 0.307091 0.390729 -0.706205 0.312649 0.380614 -0.669770 0.314005 0.402309 0.315486 1.00000 -19.30485 -19.27369 -19.27348 -19.27040 -19.26872 -19.26626 -19.26548 -19.26227 -19.25535 -1.21289 -1.16963 -1.16405 -1.16309 -1.15796 -1.15192 -1.14895 -1.14319 -1.13691 -0.71640 -0.71197 -0.69519 -0.68771 -0.68533 -0.68443 -0.68283 -0.68029 -0.67463 -0.66722 -0.58415 -0.57602 -0.55719 -0.55196 -0.53529 -0.52919 -0.52031 -0.51544 -0.50612 -0.47545 -0.47135 -0.46650 -0.46470 -0.46432 -0.46189 -0.45997 -0.45056 -0.13105 -0.10178 -0.09410 -0.08560 -0.07266 -0.06193 -0.05818 -0.02408 -0.02054 -0.01328 -0.01169 -0.00652 0.00050 0.00610 0.01034 0.01975 0.02037 0.02521 0.03411 0.04160 0.05569 0.05864 0.06698 0.07365 0.07593 0.08437 0.08768 0.09129 0.09712 0.10401 0.11262 0.11539 0.12034 0.12627 0.13160 0.13260 0.13989 0.14225 0.15139 0.16096 0.16357 0.16986 0.17749 0.18603 0.18703 0.19560 0.21093 0.21895 0.22775 0.25339 0.26416 0.28944 0.30557 0.32617 0.35875 0.36766 0.37688 0.38231 0.38724 0.39588 0.40575 0.41110 0.42482 0.43465 0.44850 0.45097 0.46494 0.46716 0.47540 0.49528 0.50226 0.50868 0.52353 0.56905 0.76981 0.79124 0.79992 0.82089 0.82630 0.84407 0.85175 0.85696 0.86733 0.87515 0.87975 0.88396 0.89137 0.90324 0.91651 0.92902 0.93309 0.93662 0.93792 0.94959 0.95830 0.96711 0.97272 0.98673 1.00547 1.01914 1.04265 1.08703 1.09875 1.11937 1.12747 1.13083 1.13968 1.14931 1.15661 1.17283 1.17594 1.19068 1.19905 1.22547 1.23419 1.24787 1.25533 1.26284 1.28308 1.29849 1.31566 1.32698 1.34163 1.35099 1.35897 1.37435 1.38468 1.38963 1.41544 1.44410 1.45520 1.46217 1.47607 1.49826 1.50283 1.52288 1.53861 1.54448 1.56262 1.59678 1.62431 1.62743 1.65146 1.69062 1.73874 1.77442 1.78508 1.84429 1.88709 1.89089 1.90006 1.90344 1.90562 1.90808 1.94808 2.03064 2.10501 2.11953 2.12754 2.13645 2.15898 2.18576 2.20286 2.22399 2.23092 2.23919 2.24822 2.26193 2.33830 2.34024 2.35353 2.35480 2.40513 2.43122 2.43913 2.51486 2.53106 2.54652 2.56462 2.60460 2.61997 2.62584 2.63964 2.66258 2.69006 2.70703 2.93396 2.95197 2.95840 2.96944 2.98588 2.99620 2.99714 2.99857 3.00539 3.01277 3.01765 3.02595 3.03005 3.03404 3.05887 3.06913 3.14211 3.14529 3.15441 3.16033 3.17092 3.18417 3.19156 3.19437 3.20999 3.21500 3.51618 3.55625 3.57116 3.57977 3.58358 3.58925 3.59578 3.60997 3.63411 3.69565 3.70806 3.72915 3.76449 3.76481 3.77189 3.78104 3.78630 3.80293 3.82026 4.79427 4.81715 4.82608 4.82822 4.84746 4.89221 4.91055 4.94517 4.96438 5.17389 5.19737 5.23034 5.25615 5.28822 5.30314 5.33546 5.37371 5.48247 5.50754 5.52019 5.52779 5.53561 5.54618 5.55932 5.59218 5.64973 5.66533 49.71462 49.72755 49.74575 49.76187 49.77302 49.78044 49.78319 49.78748 49.82236 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 -0.727156 0.432332 0.309862 0.484511 0.532898 0.309111 -0.665018 0.317228 -0.605819 0.459356 0.366525 0.480152 -0.838999 0.362488 -0.700345 0.406840 -0.629875 0.306265 -0.671336 0.319650 0.387970 -0.690749 0.312032 0.373981 -0.677530 0.321832 0.394683 0.329109 1.00000 -1.23079622e+00 2.51894500e-01 -6.31658753e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1284 0.6403 -0.1606 3.1973 -14.4763 -35.8585 -31.8856 8.1899 -0.2937 -1.2411 12.9305 -8.4517 -4.4788 8.1899 -0.2937 -1.2411 -142.9677 -5.3347 -5.9417 -10.8942 -24.8138 -1.9002 28.4577 34.0632 7.1688 5.9279 -449.4614 -520.6506 -433.1534 161.9290 3.3691 99.3565 -28.0472 0.5202 14.5710 -337.1261 -217.4090 -252.6236 -13.9459 -14.2246 -7.1918 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.6629483 8.397E-9 4.364E-6 -8.4109019,11.4943565,-3.0834546,-0.7887614,-0.3451493,-1.5948485 C01 [X(H19O9)] -0.5534313 -1.1224224 -0.127208 0.000007141 0.000000813 0.000005222 -0.000002541 0.000001844 -0.000003843 -0.000000717 0.000000345 0.000002480 -0.000010034 -0.000001523 0.000006325 -0.000003233 -0.000001311 -0.000002742 0.000000633 -0.000001744 0.000002687 -0.000000348 0.000004034 -0.000014134 -0.000003429 -0.000000793 0.000008526 0.000009875 0.000001640 -0.000001518 -0.000000430 -0.000001275 -0.000000330 0.000006175 -0.000005580 0.000002856 -0.000004805 0.000002200 -0.000003427 0.000007466 0.000001288 0.000007748 -0.000010135 -0.000004435 -0.000006130 0.000003620 0.000002287 0.000000040 -0.000000049 -0.000001599 -0.000003539 0.000003177 0.000001266 -0.000000709 -0.000003270 -0.000000201 -0.000000017 -0.000001663 -0.000010120 0.000005818 0.000002499 0.000001996 0.000000805 0.000002932 0.000011333 -0.000005661 -0.000000586 0.000001110 0.000005903 0.000000344 0.000001601 -0.000003233 -0.000003693 -0.000003686 -0.000001040 0.000004307 -0.000000661 0.000000898 -0.000000891 0.000001505 -0.000001463 -0.000002821 -0.000003348 -0.000002777 0.000000473 0.000003012 0.000001255 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6407,.0324,1.5853;-2.1897,.312,.8076;-2.244,-.3415,2.2376;1.235,2.0358,1.1232;-.0688,-2.5414,.1362;.1544,-4.936,.6365;-2.7918,.6359,-.7225;-3.37,1.3439,-1.0217;1.9323,1.9357,.3847;2.2913,.9784,.4066;-2.1606,.4375,-1.4379;1.5043,2.0959,-.5272;.1084,-1.5767,.0988;-.4928,-1.1512,.7456;.1749,1.9709,2.2107;-.5699,1.3397,2.103;-.3887,-4.2701,.2013;-1.1132,-4.7442,-.2205;2.5932,-.5073,.3193;3.283,-.9571,.8166;1.78,-1.061,.3133;-.5491,-.2131,-2.1832;-.5664,-.7366,-2.9922;-.2622,-.8154,-1.4551;.7598,2.1797,-1.8605;1.1301,2.6195,-2.6325;.3285,1.3468,-2.1483;-.1003,2.6972,2.7778; Gaussian 16 GINC-BELVIS12 LAMSABHI Optimization basicity/ CONF68 gas EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6407,.0324,1.5853;-2.1897,.312,.8076;-2.244,-.3415,2.2376;1.235,2.0358,1.1232;-.0688,-2.5414,.1362;.1544,-4.936,.6365;-2.7918,.6359,-.7225;-3.37,1.3439,-1.0217;1.9323,1.9357,.3847;2.2913,.9784,.4066;-2.1606,.4375,-1.4379;1.5043,2.0959,-.5272;.1084,-1.5767,.0988;-.4928,-1.1512,.7456;.1749,1.9709,2.2107;-.5699,1.3397,2.103;-.3887,-4.2701,.2013;-1.1132,-4.7442,-.2205;2.5932,-.5073,.3193;3.283,-.9571,.8166;1.78,-1.061,.3133;-.5491,-.2131,-2.1832;-.5664,-.7366,-2.9922;-.2622,-.8154,-1.4551;.7598,2.1797,-1.8605;1.1301,2.6195,-2.6325;.3285,1.3468,-2.1483;-.1003,2.6972,2.7778; Optimization basicity/ CONF68 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicity/gas/CONF68/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 2 4 4 5 5 6 7 7 9 9 10 12 13 13 13 15 15 17 19 19 22 22 22 25 25 2 3 14 16 7 9 15 13 17 17 8 11 10 12 19 25 14 21 24 16 28 18 20 21 23 24 27 26 27 0.9923 0.964 1.8503 1.7674 1.6759 1.0206 1.52 0.9815 1.7592 0.9632 0.9618 0.9744 1.0226 1.02 1.5186 1.5294 0.9802 1.7625 1.7696 0.9823 0.9618 0.9632 0.962 0.9838 0.9638 0.9875 1.7902 0.9625 0.9811 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 2 2 2 3 3 14 2 2 8 4 4 10 5 5 5 14 14 21 1 4 4 16 5 5 6 10 10 20 13 23 23 24 12 12 26 1 1 1 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 14 15 15 15 17 17 17 19 19 19 21 22 22 22 25 25 25 3 14 16 14 16 16 8 11 11 10 12 12 14 21 24 21 24 24 13 16 28 28 6 18 18 20 21 21 19 24 27 27 26 27 27 107.0649 99.6598 110.8756 116.5668 117.8968 103.3097 129.9578 113.4694 108.1126 108.4378 110.1724 108.2643 106.9118 117.009 114.7384 111.9843 105.3195 100.3447 163.2655 118.5467 126.1002 109.4446 126.4047 127.1837 106.3588 124.7722 112.7425 109.4351 161.697 107.0277 119.8985 112.0025 122.4758 115.0315 108.7715 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 1 9 13 9 9 1 13 22 1 9 13 9 9 1 13 22 2 4 5 10 12 16 24 27 2 4 5 10 12 16 24 27 7 15 17 19 25 15 22 25 7 15 17 19 25 15 22 25 9 5 3 1 1 19 2 10 9 5 3 1 1 19 2 10 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 170.5236 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.0815 179.9794 172.5643 173.6862 165.9444 167.3929 168.6835 168.868 178.1519 179.8881 173.1088 183.3568 175.3412 173.9137 191.9982 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 3 3 14 14 16 16 2 3 16 2 2 3 3 14 14 10 10 12 12 4 4 12 12 4 4 10 10 14 14 21 21 24 24 5 21 24 5 14 24 5 5 14 14 21 21 10 20 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 19 19 22 22 22 22 7 7 7 7 7 7 14 14 14 15 15 15 15 15 15 15 15 15 15 19 19 19 19 25 25 25 25 17 17 17 17 17 17 14 14 14 21 21 21 22 22 22 22 22 22 21 21 25 25 25 25 8 11 8 11 8 11 13 13 13 4 28 4 28 4 28 16 28 16 28 20 21 20 21 26 27 26 27 6 18 6 18 6 18 1 1 1 19 19 19 23 27 23 27 23 27 13 13 12 26 12 26 75.406 -143.3444 -164.704 -23.4545 -60.0344 81.2151 40.397 155.1009 -73.9152 -70.0598 84.6747 162.5742 -42.6913 33.5583 -171.7072 -59.8278 148.7943 56.1472 -95.2307 -88.4191 48.3495 155.0976 -68.1338 142.659 -81.8683 -101.3019 34.1708 -103.148 79.8628 23.3401 -153.6491 140.5201 -36.469 -143.2914 87.3165 -20.8256 165.511 -70.5788 40.7253 -25.901 -162.8693 -142.0213 81.0104 102.9542 -34.0142 25.0769 168.5585 -134.2477 9.72 -6.8691 137.0986 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00013 0.00031 0.00043 0.00054 0.00074 0.00084 0.00093 0.00157 0.00184 0.00243 0.00289 0.00324 0.00412 0.00514 0.00619 0.00685 0.00781 0.00892 0.00932 0.01033 0.01050 0.01169 0.01214 0.01273 0.01358 0.01405 0.01442 0.01500 0.01596 0.01632 0.01717 0.01753 0.01794 0.01901 0.01982 0.02074 0.02188 0.02292 0.02397 0.02569 0.02577 0.02680 0.03434 0.03438 0.03714 0.04278 0.04708 0.05545 0.05859 0.06150 0.06477 0.07003 0.07828 0.08106 0.08262 0.10415 0.11826 0.13486 0.33993 0.35171 0.36648 0.40713 0.43978 0.44497 0.45050 0.45507 0.46863 0.47346 0.47578 0.53281 0.53426 0.53475 0.53879 0.53968 0.54075 0.54108 0.54182 0.57825 Angle between quadratic step and forces= 80.92 degrees. 1 2 0.00067255 0.00000049 0.00000037 0.00000007 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 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 1.87512 1.82166 3.49659 3.33983 3.16690 1.92861 2.87243 1.85480 3.32446 1.82026 1.81760 1.84134 1.93246 1.92755 2.86969 2.89021 1.85227 3.33064 3.34414 1.85620 1.81747 1.82009 1.81791 1.85910 1.82124 1.86613 3.38290 1.81895 1.85401 1.86863 1.73939 1.93514 2.03448 2.05769 1.80309 2.26819 1.98041 1.88692 1.89260 1.92287 1.88957 1.86596 2.04219 2.00256 1.95449 1.83817 1.75135 2.84952 2.06903 2.20086 1.91017 2.20618 2.21977 1.85631 2.17769 1.96773 1.91000 2.82214 1.86799 2.09262 1.95481 2.13761 2.00768 1.89842 2.97620 3.00339 3.14123 3.01181 3.03140 2.89628 2.92156 2.94408 2.94730 3.10934 3.13964 3.02132 3.20018 3.06028 3.03537 3.35100 1.31608 -2.50183 -2.87463 -0.40936 -1.04780 1.41747 0.70506 2.70702 -1.29006 -1.22277 1.47785 2.83745 -0.74510 0.58570 -2.99686 -1.04419 2.59695 0.97995 -1.66209 -1.54320 0.84386 2.70696 -1.18916 2.48987 -1.42887 -1.76805 0.59639 -1.80027 1.39387 0.40736 -2.68168 2.45254 -0.63650 -2.50091 1.52396 -0.36348 2.88871 -1.23183 0.71079 -0.45206 -2.84261 -2.47874 1.41390 1.79689 -0.59366 0.43767 2.94190 -2.34306 0.16965 -0.11989 2.39282 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 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1.93522 2.03444 2.05740 1.80363 2.26808 1.98044 1.88704 1.89254 1.92284 1.88958 1.86600 2.04236 2.00223 1.95438 1.83813 1.75159 2.84938 2.06880 2.20085 1.91020 2.20626 2.21974 1.85632 2.17770 1.96776 1.91002 2.82249 1.86801 2.09239 1.95483 2.13783 2.00791 1.89847 2.97621 3.00341 3.14139 3.01176 3.03137 2.89642 2.92143 2.94403 2.94717 3.10926 3.13952 3.02143 3.20015 3.06043 3.03525 3.35088 1.31524 -2.50248 -2.87567 -0.41020 -1.04837 1.41710 0.70777 2.70954 -1.28750 -1.22310 1.47712 2.83733 -0.74564 0.58536 -2.99761 -1.04407 2.59759 0.98005 -1.66147 -1.54258 0.84449 2.70765 -1.18847 2.48936 -1.42867 -1.76865 0.59651 -1.80096 1.39165 0.40676 -2.68382 2.45205 -0.63852 -2.50295 1.52174 -0.36591 2.88888 -1.23157 0.71109 -0.45202 -2.84231 -2.47857 1.41433 1.79714 -0.59314 0.43679 2.94110 -2.34327 0.17012 -0.12027 2.39312 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000003 0.003326 0.000672 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.893499e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 601.3160822332 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) -0.0234857977 0.000000 0.992271 0.000000 0.963981 1.573295 0.000000 3.535076 3.847019 4.358540 0.000000 3.345928 3.618189 3.739901 4.860520 0.000000 5.367223 5.750293 5.424437 7.071777 2.456440 0.000000 2.648672 1.675853 3.165127 4.645551 4.271692 6.447689 0.000000 3.392245 2.409147 3.838230 5.126913 5.228228 7.389713 0.961831 0.000000 4.222559 4.450370 5.104893 1.020575 4.910184 7.102344 5.023156 5.517475 0.000000 4.212460 4.547992 5.065917 1.657551 4.246380 6.292734 5.218207 5.850116 1.022613 0.000000 3.094247 2.249132 3.758106 4.543532 3.965806 6.207821 0.974393 1.567573 4.724212 4.849131 0.000000 4.314166 4.313897 5.256915 1.673315 4.941541 7.254169 4.541616 4.956743 1.020018 1.655288 4.124483 0.000000 2.803225 3.057925 3.410807 3.920317 0.981519 3.402322 3.739125 4.678095 3.968015 3.374665 3.401024 3.978494 0.000000 1.850313 2.241522 2.438930 3.644799 1.576026 3.841284 3.261018 4.198450 3.942031 3.521497 3.173818 4.018909 0.980179 0.000000 2.728621 3.211254 3.346523 1.520025 4.972261 7.083981 4.380329 4.838198 2.534455 2.952736 4.595434 3.046126 4.129128 3.512767 0.000000 1.767364 2.314737 2.376361 2.168480 4.379755 6.485292 3.662732 4.195761 3.093326 3.345884 3.985243 3.434014 3.603082 2.837767 0.982260 0.000000 4.689791 4.960548 4.798134 6.576489 1.759227 0.963239 5.540457 6.473053 6.628080 5.896654 5.290374 6.681250 2.740745 3.167746 6.580628 5.926104 0.000000 5.133759 5.270858 5.167678 7.299903 2.463867 1.542106 5.658235 6.542213 7.366296 6.688212 5.424941 7.330248 3.409905 3.772063 7.256916 6.535144 0.963152 0.000000 4.451956 4.877106 5.206308 2.993068 3.355162 5.065687 5.602721 6.386340 2.531643 1.518573 5.155533 2.945973 2.714166 3.181130 3.945444 4.074101 4.802486 5.655124 0.000000 5.080624 5.617970 5.739825 3.639505 3.769251 5.064745 6.466036 7.275760 3.221665 2.213097 6.054830 3.780232 3.313228 3.781440 4.491821 4.666380 4.983527 5.894449 0.961995 0.000000 3.809807 4.229447 4.518075 3.246993 2.375080 4.214571 4.985330 5.838517 3.001335 2.104526 4.565170 3.278407 1.762500 2.315295 3.920233 3.806353 3.874803 4.714039 0.983796 1.588427 0.000000 3.931126 3.451390 4.736341 4.378666 3.321336 5.545371 2.807851 3.425035 4.167573 4.024218 1.890998 3.505735 2.738489 3.075848 4.959850 4.558862 4.708540 4.970076 4.027818 4.923158 3.517974 0.000000 4.764403 4.263009 5.506527 5.278967 3.645813 5.596611 3.462331 4.008958 4.978735 4.760146 2.517184 4.287973 3.273471 3.761431 5.911843 5.502024 4.766071 4.903349 4.582770 5.419730 4.066589 0.963760 0.000000 3.444322 3.179027 4.217631 4.125354 2.355577 4.639775 3.006955 3.809058 3.971025 3.633700 2.274689 3.529453 1.769641 2.238064 4.625193 4.171254 3.833313 4.205271 3.375928 4.212988 2.712599 0.987516 1.568890 0.000000 4.716718 4.393921 5.672246 3.024757 5.192526 7.565357 4.036344 4.296214 2.544714 2.988063 3.426755 1.529434 4.286516 4.410842 4.118300 4.264216 6.868018 7.357923 3.915795 4.834623 4.033420 2.746425 3.397662 3.190537 0.000000 5.671054 5.308462 6.623491 3.802248 5.978098 8.289942 4.792074 4.947021 3.196085 3.643851 4.125171 2.201498 5.110010 5.316301 4.978918 5.191665 7.602813 8.066882 4.542127 5.415122 4.758769 3.323416 3.777621 3.888848 0.962548 0.000000 4.420980 4.018569 5.357617 3.463930 4.527091 6.874467 3.503443 3.866258 3.055317 3.242761 2.743547 2.138112 3.693876 3.910054 4.406050 4.345166 6.130553 6.549463 3.828281 4.777839 3.736781 1.790151 2.419391 2.346153 0.981100 1.580138 0.000000 3.300934 3.733175 3.757822 2.226697 5.867042 7.931936 4.872915 5.192176 3.230809 3.781115 5.207981 3.722850 5.048466 4.369682 0.961765 1.587074 7.434031 8.086493 4.854706 5.352311 4.871685 5.769135 6.730622 5.502935 4.745705 5.549019 5.125766 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:-.4004,1.1614,1.9249;-.2829,1.9356,1.3155;-.9208,1.4689,2.6758;2.3043,-.8851,.9281;-2.459,-.6351,-.0064;-4.7018,-1.5952,.28;-.1403,2.9525,-.0089;.3837,3.7513,-.1208;2.3934,-1.3845,.0426;1.569,-1.9773,-.0788;-.1635,2.4834,-.8627;2.4281,-.7225,-.7327;-1.4825,-.5373,-.0248;-1.2328,-.0199,.7693;1.9596,-.1746,2.2269;1.15,.3808,2.2576;-4.2095,-.8074,.0253;-4.8637,-.1539,-.244;.22,-2.6296,-.3252;-.0244,-3.5124,-.0313;-.533,-2.0145,-.1752;-.3571,.9867,-2.0021;-.8691,1.0602,-2.8153;-.8563,.3844,-1.3995;2.3019,.3168,-1.8476;2.8222,.2731,-2.6562;1.3822,.5696,-2.0773;2.5867,.137,2.8861; 0.7284343 0.5283863 0.4866706 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.08D-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 -688.662948254516 -688.662948255 1 6.864539516997e+02 -2.818703223707e+03 8.422937273173e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8541 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818850. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.38D-14 1.15D-09 XBig12= 3.48D+01 1.27D+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= 1.29D+00 1.73D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.23D-02 1.72D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 3.27D-05 5.65D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 5.40D-08 4.57D-05. 50 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 4.87D-11 6.24D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 2.74D-14 1.76D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 473 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 78.017 0.950 74.978 0.112 -0.791 74.783 88.539 1.305 87.007 0.079 -1.193 87.641 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7476.400S Tue Aug 1 12:54:40 2023 -19.30485 -19.27369 -19.27348 -19.27040 -19.26871 -19.26625 -19.26548 -19.26227 -19.25535 -1.21289 -1.16963 -1.16405 -1.16309 -1.15796 -1.15192 -1.14895 -1.14319 -1.13691 -0.71640 -0.71197 -0.69519 -0.68771 -0.68533 -0.68443 -0.68283 -0.68029 -0.67463 -0.66722 -0.58415 -0.57602 -0.55719 -0.55196 -0.53529 -0.52918 -0.52031 -0.51544 -0.50612 -0.47545 -0.47135 -0.46650 -0.46470 -0.46432 -0.46189 -0.45997 -0.45056 -0.13105 -0.10178 -0.09410 -0.08560 -0.07266 -0.06193 -0.05818 -0.02408 -0.02054 -0.01328 -0.01169 -0.00652 0.00050 0.00610 0.01034 0.01975 0.02037 0.02521 0.03411 0.04160 0.05569 0.05864 0.06698 0.07365 0.07593 0.08437 0.08768 0.09129 0.09712 0.10401 0.11262 0.11539 0.12034 0.12627 0.13160 0.13260 0.13989 0.14225 0.15139 0.16096 0.16357 0.16986 0.17749 0.18603 0.18703 0.19560 0.21093 0.21895 0.22775 0.25339 0.26416 0.28944 0.30557 0.32617 0.35875 0.36766 0.37689 0.38231 0.38724 0.39588 0.40575 0.41110 0.42482 0.43465 0.44850 0.45097 0.46494 0.46716 0.47540 0.49528 0.50226 0.50868 0.52353 0.56905 0.76981 0.79124 0.79992 0.82089 0.82630 0.84407 0.85175 0.85696 0.86733 0.87515 0.87975 0.88396 0.89137 0.90324 0.91651 0.92902 0.93309 0.93662 0.93792 0.94959 0.95830 0.96711 0.97272 0.98673 1.00547 1.01914 1.04265 1.08703 1.09875 1.11937 1.12747 1.13083 1.13968 1.14931 1.15661 1.17283 1.17594 1.19068 1.19905 1.22547 1.23419 1.24787 1.25533 1.26284 1.28308 1.29849 1.31566 1.32698 1.34163 1.35099 1.35897 1.37435 1.38468 1.38963 1.41544 1.44410 1.45520 1.46217 1.47607 1.49826 1.50283 1.52288 1.53861 1.54448 1.56262 1.59678 1.62431 1.62743 1.65146 1.69062 1.73874 1.77442 1.78508 1.84429 1.88709 1.89089 1.90006 1.90344 1.90562 1.90808 1.94808 2.03064 2.10501 2.11953 2.12754 2.13645 2.15898 2.18576 2.20286 2.22399 2.23092 2.23919 2.24822 2.26193 2.33830 2.34024 2.35353 2.35480 2.40513 2.43122 2.43913 2.51486 2.53106 2.54652 2.56462 2.60460 2.61997 2.62584 2.63964 2.66257 2.69006 2.70703 2.93396 2.95197 2.95840 2.96944 2.98588 2.99620 2.99714 2.99857 3.00540 3.01277 3.01765 3.02595 3.03005 3.03404 3.05887 3.06913 3.14211 3.14529 3.15441 3.16033 3.17092 3.18417 3.19156 3.19437 3.20999 3.21500 3.51618 3.55625 3.57116 3.57977 3.58358 3.58925 3.59578 3.60997 3.63411 3.69565 3.70806 3.72915 3.76449 3.76481 3.77189 3.78104 3.78630 3.80293 3.82026 4.79427 4.81715 4.82608 4.82822 4.84746 4.89222 4.91055 4.94517 4.96438 5.17389 5.19737 5.23034 5.25615 5.28822 5.30314 5.33546 5.37371 5.48247 5.50755 5.52019 5.52779 5.53561 5.54618 5.55932 5.59218 5.64973 5.66533 49.71463 49.72755 49.74575 49.76187 49.77302 49.78044 49.78319 49.78748 49.82236 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 -0.727155 0.432331 0.309862 0.484511 0.532898 0.309111 -0.665018 0.317228 -0.605819 0.459356 0.366525 0.480151 -0.839000 0.362489 -0.700345 0.406840 -0.629875 0.306265 -0.671335 0.319650 0.387970 -0.690748 0.312032 0.373981 -0.677529 0.321831 0.394682 0.329109 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 0.015038 0.018735 0.818200 0.056387 0.035604 -0.014499 0.036285 -0.004735 0.038985 1.00000 -1.23079370e+00 2.51893178e-01 -6.31662730e-02 7.80167076e+01 9.50268807e-01 7.49775173e+01 1.11624587e-01 -7.90663569e-01 7.47826709e+01 -2.8342 0.0009 0.0010 0.0011 1.7230 1.9697 27.4572 33.2824 43.7700 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.4562 33.2782 43.7695 50.7279 61.9974 65.0692 78.4062 80.8144 82.5884 93.6767 115.5891 158.9954 175.0653 190.4091 200.0814 204.6703 209.0161 217.8091 234.8883 252.8753 256.4830 265.2688 294.5027 306.2980 310.8261 342.4770 351.9879 358.2503 361.2229 424.3441 440.8296 489.7929 503.1378 519.6494 544.0753 593.2408 614.6268 669.5115 708.1039 737.4677 756.4907 804.3600 837.7660 871.2934 916.1606 1009.6799 1018.1597 1028.5961 1383.0136 1621.5348 1630.7664 1634.3227 1640.2602 1654.8700 1665.3691 1676.1871 1682.4202 1737.3001 1765.6105 2713.5541 2748.3031 2946.7595 3284.8283 3365.0132 3424.9756 3477.6581 3506.6355 3531.5841 3557.6292 3633.8420 3814.7115 3853.0738 3857.0894 3875.1883 3882.0019 3885.7025 3887.8076 3909.9488 4.3512 4.7883 4.8599 5.1510 5.5246 5.0404 1.5604 3.2981 2.5709 5.6725 5.5865 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6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF68 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 601.3160822332 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) -0.0234857977 0.000000 0.992271 0.000000 0.963981 1.573295 0.000000 3.535076 3.847019 4.358540 0.000000 3.345928 3.618189 3.739901 4.860520 0.000000 5.367223 5.750293 5.424437 7.071777 2.456440 0.000000 2.648672 1.675853 3.165127 4.645551 4.271692 6.447689 0.000000 3.392245 2.409147 3.838230 5.126913 5.228228 7.389713 0.961831 0.000000 4.222559 4.450370 5.104893 1.020575 4.910184 7.102344 5.023156 5.517475 0.000000 4.212460 4.547992 5.065917 1.657551 4.246380 6.292734 5.218207 5.850116 1.022613 0.000000 3.094247 2.249132 3.758106 4.543532 3.965806 6.207821 0.974393 1.567573 4.724212 4.849131 0.000000 4.314166 4.313897 5.256915 1.673315 4.941541 7.254169 4.541616 4.956743 1.020018 1.655288 4.124483 0.000000 2.803225 3.057925 3.410807 3.920317 0.981519 3.402322 3.739125 4.678095 3.968015 3.374665 3.401024 3.978494 0.000000 1.850313 2.241522 2.438930 3.644799 1.576026 3.841284 3.261018 4.198450 3.942031 3.521497 3.173818 4.018909 0.980179 0.000000 2.728621 3.211254 3.346523 1.520025 4.972261 7.083981 4.380329 4.838198 2.534455 2.952736 4.595434 3.046126 4.129128 3.512767 0.000000 1.767364 2.314737 2.376361 2.168480 4.379755 6.485292 3.662732 4.195761 3.093326 3.345884 3.985243 3.434014 3.603082 2.837767 0.982260 0.000000 4.689791 4.960548 4.798134 6.576489 1.759227 0.963239 5.540457 6.473053 6.628080 5.896654 5.290374 6.681250 2.740745 3.167746 6.580628 5.926104 0.000000 5.133759 5.270858 5.167678 7.299903 2.463867 1.542106 5.658235 6.542213 7.366296 6.688212 5.424941 7.330248 3.409905 3.772063 7.256916 6.535144 0.963152 0.000000 4.451956 4.877106 5.206308 2.993068 3.355162 5.065687 5.602721 6.386340 2.531643 1.518573 5.155533 2.945973 2.714166 3.181130 3.945444 4.074101 4.802486 5.655124 0.000000 5.080624 5.617970 5.739825 3.639505 3.769251 5.064745 6.466036 7.275760 3.221665 2.213097 6.054830 3.780232 3.313228 3.781440 4.491821 4.666380 4.983527 5.894449 0.961995 0.000000 3.809807 4.229447 4.518075 3.246993 2.375080 4.214571 4.985330 5.838517 3.001335 2.104526 4.565170 3.278407 1.762500 2.315295 3.920233 3.806353 3.874803 4.714039 0.983796 1.588427 0.000000 3.931126 3.451390 4.736341 4.378666 3.321336 5.545371 2.807851 3.425035 4.167573 4.024218 1.890998 3.505735 2.738489 3.075848 4.959850 4.558862 4.708540 4.970076 4.027818 4.923158 3.517974 0.000000 4.764403 4.263009 5.506527 5.278967 3.645813 5.596611 3.462331 4.008958 4.978735 4.760146 2.517184 4.287973 3.273471 3.761431 5.911843 5.502024 4.766071 4.903349 4.582770 5.419730 4.066589 0.963760 0.000000 3.444322 3.179027 4.217631 4.125354 2.355577 4.639775 3.006955 3.809058 3.971025 3.633700 2.274689 3.529453 1.769641 2.238064 4.625193 4.171254 3.833313 4.205271 3.375928 4.212988 2.712599 0.987516 1.568890 0.000000 4.716718 4.393921 5.672246 3.024757 5.192526 7.565357 4.036344 4.296214 2.544714 2.988063 3.426755 1.529434 4.286516 4.410842 4.118300 4.264216 6.868018 7.357923 3.915795 4.834623 4.033420 2.746425 3.397662 3.190537 0.000000 5.671054 5.308462 6.623491 3.802248 5.978098 8.289942 4.792074 4.947021 3.196085 3.643851 4.125171 2.201498 5.110010 5.316301 4.978918 5.191665 7.602813 8.066882 4.542127 5.415122 4.758769 3.323416 3.777621 3.888848 0.962548 0.000000 4.420980 4.018569 5.357617 3.463930 4.527091 6.874467 3.503443 3.866258 3.055317 3.242761 2.743547 2.138112 3.693876 3.910054 4.406050 4.345166 6.130553 6.549463 3.828281 4.777839 3.736781 1.790151 2.419391 2.346153 0.981100 1.580138 0.000000 3.300934 3.733175 3.757822 2.226697 5.867042 7.931936 4.872915 5.192176 3.230809 3.781115 5.207981 3.722850 5.048466 4.369682 0.961765 1.587074 7.434031 8.086493 4.854706 5.352311 4.871685 5.769135 6.730622 5.502935 4.745705 5.549019 5.125766 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:-.4004,1.1614,1.9249;-.2829,1.9356,1.3155;-.9208,1.4689,2.6758;2.3043,-.8851,.9281;-2.459,-.6351,-.0064;-4.7018,-1.5952,.28;-.1403,2.9525,-.0089;.3837,3.7513,-.1208;2.3934,-1.3845,.0426;1.569,-1.9773,-.0788;-.1635,2.4834,-.8627;2.4281,-.7225,-.7327;-1.4825,-.5373,-.0248;-1.2328,-.0199,.7693;1.9596,-.1746,2.2269;1.15,.3808,2.2576;-4.2095,-.8074,.0253;-4.8637,-.1539,-.244;.22,-2.6296,-.3252;-.0244,-3.5124,-.0313;-.533,-2.0145,-.1752;-.3571,.9867,-2.0021;-.8691,1.0602,-2.8153;-.8563,.3844,-1.3995;2.3019,.3168,-1.8476;2.8222,.2731,-2.6562;1.3822,.5696,-2.0773;2.5867,.137,2.8861; 0.7284343 0.5283863 0.4866706 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.08D-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 -688.662948254528 -688.662948254508 0.000000000019 -688.662948255 2 6.864539749947e+02 -2.818703265635e+03 8.422937459501e+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. PT153.200S Tue Aug 1 12:55:00 2023 -19.30485 -19.27369 -19.27348 -19.27040 -19.26871 -19.26626 -19.26548 -19.26227 -19.25535 -1.21289 -1.16963 -1.16405 -1.16309 -1.15796 -1.15192 -1.14895 -1.14319 -1.13691 -0.71640 -0.71197 -0.69519 -0.68771 -0.68533 -0.68443 -0.68283 -0.68029 -0.67463 -0.66722 -0.58415 -0.57602 -0.55719 -0.55196 -0.53529 -0.52919 -0.52031 -0.51544 -0.50612 -0.47545 -0.47135 -0.46650 -0.46470 -0.46432 -0.46189 -0.45997 -0.45056 -0.13105 -0.10178 -0.09410 -0.08560 -0.07266 -0.06193 -0.05818 -0.02408 -0.02054 -0.01328 -0.01169 -0.00652 0.00050 0.00610 0.01034 0.01975 0.02037 0.02521 0.03411 0.04160 0.05569 0.05864 0.06698 0.07365 0.07593 0.08437 0.08768 0.09129 0.09712 0.10401 0.11262 0.11539 0.12034 0.12627 0.13160 0.13260 0.13989 0.14225 0.15139 0.16096 0.16357 0.16986 0.17749 0.18603 0.18703 0.19560 0.21093 0.21895 0.22775 0.25339 0.26416 0.28944 0.30557 0.32617 0.35875 0.36766 0.37689 0.38231 0.38724 0.39588 0.40575 0.41110 0.42482 0.43465 0.44850 0.45097 0.46494 0.46716 0.47540 0.49528 0.50226 0.50868 0.52353 0.56905 0.76981 0.79124 0.79992 0.82089 0.82630 0.84407 0.85175 0.85696 0.86733 0.87515 0.87975 0.88396 0.89137 0.90324 0.91651 0.92902 0.93309 0.93662 0.93792 0.94959 0.95830 0.96711 0.97272 0.98673 1.00547 1.01914 1.04265 1.08703 1.09875 1.11937 1.12747 1.13083 1.13968 1.14931 1.15661 1.17283 1.17594 1.19068 1.19905 1.22547 1.23419 1.24787 1.25533 1.26284 1.28308 1.29849 1.31566 1.32698 1.34163 1.35099 1.35897 1.37435 1.38468 1.38963 1.41544 1.44410 1.45520 1.46217 1.47607 1.49826 1.50283 1.52288 1.53861 1.54448 1.56262 1.59678 1.62431 1.62743 1.65146 1.69062 1.73874 1.77442 1.78508 1.84429 1.88709 1.89089 1.90006 1.90344 1.90562 1.90808 1.94808 2.03064 2.10501 2.11953 2.12754 2.13645 2.15898 2.18576 2.20286 2.22399 2.23092 2.23919 2.24822 2.26193 2.33830 2.34024 2.35353 2.35480 2.40513 2.43122 2.43913 2.51486 2.53106 2.54652 2.56462 2.60460 2.61997 2.62584 2.63964 2.66257 2.69006 2.70703 2.93396 2.95197 2.95840 2.96944 2.98588 2.99620 2.99714 2.99857 3.00540 3.01277 3.01765 3.02595 3.03005 3.03404 3.05887 3.06913 3.14211 3.14529 3.15441 3.16033 3.17092 3.18417 3.19156 3.19437 3.20999 3.21500 3.51618 3.55625 3.57116 3.57977 3.58358 3.58925 3.59578 3.60997 3.63411 3.69565 3.70806 3.72915 3.76449 3.76481 3.77189 3.78104 3.78630 3.80293 3.82026 4.79427 4.81715 4.82608 4.82822 4.84746 4.89221 4.91055 4.94517 4.96438 5.17389 5.19737 5.23034 5.25615 5.28822 5.30314 5.33546 5.37371 5.48247 5.50754 5.52019 5.52779 5.53561 5.54618 5.55932 5.59218 5.64973 5.66533 49.71462 49.72755 49.74575 49.76187 49.77302 49.78044 49.78319 49.78748 49.82236 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 -0.727156 0.432332 0.309862 0.484511 0.532898 0.309111 -0.665018 0.317228 -0.605819 0.459356 0.366525 0.480152 -0.838999 0.362489 -0.700345 0.406840 -0.629875 0.306265 -0.671335 0.319650 0.387970 -0.690748 0.312032 0.373981 -0.677530 0.321832 0.394683 0.329109 1.00000 -3.1284 0.6403 -0.1606 3.1972 -14.4763 -35.8585 -31.8856 8.1899 -0.2937 -1.2411 12.9305 -8.4517 -4.4788 8.1899 -0.2937 -1.2411 -142.9677 -5.3347 -5.9417 -10.8942 -24.8138 -1.9002 28.4577 34.0632 7.1688 5.9279 -449.4616 -520.6507 -433.1536 161.9290 3.3691 99.3565 -28.0472 0.5202 14.5710 -337.1261 -217.4091 -252.6237 -13.9459 -14.2246 -7.1918 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS12 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF68 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6629483 RMSD=6.239e-09 Dipole=-0.5534303,-1.1224217,-0.1272082 Quadrupole=-8.4109002,11.4943555,-3.0834553,-0.7887604,-0.3451486,-1.5948489 PG=C01 [X(H19O9)] 0 -1.6407024489 0.0323774473 1.5853372763 0 -2.189737856 0.3120460969 0.8075533013 0 -2.2439833385 -0.3415491687 2.2376330657 0 1.2349584302 2.0358147889 1.1231928207 0 -0.0687735471 -2.5413868759 0.1361968248 0 0.1544191318 -4.935957286 0.6365096043 0 -2.7917895118 0.6358976706 -0.7225247529 0 -3.3700222492 1.3438889861 -1.021713819 0 1.9322621038 1.935664029 0.3847407097 0 2.2912708011 0.9783899252 0.4065820634 0 -2.1606371211 0.4375368993 -1.437886067 0 1.5043291506 2.0958613167 -0.5272059396 0 0.1083525878 -1.5767063153 0.0988230339 0 -0.4927982396 -1.1511612682 0.7455685751 0 0.1749358117 1.9708782423 2.2106724898 0 -0.5699393036 1.3396844401 2.1030143053 0 -0.3886888064 -4.2700569867 0.2012634213 0 -1.1131954535 -4.7442444598 -0.2205152885 0 2.5931972701 -0.5073067635 0.3193404484 0 3.2829903681 -0.9571076255 0.8166316683 0 1.7799989784 -1.0609553174 0.3133094409 0 -0.5490997565 -0.213095682 -2.1832035686 0 -0.5663573456 -0.7365705193 -2.9922208468 0 -0.2621964042 -0.8153940911 -1.4551164332 0 0.7597729573 2.1797248115 -1.8605370235 0 1.1301087186 2.6194752732 -2.6325276735 0 0.3284707448 1.3468050675 -2.1482533443 0 -0.1003303605 2.6972342619 2.7777948722 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6407,.0324,1.5853;-2.1897,.312,.8076;-2.244,-.3415,2.2376;1.235,2.0358,1.1232;-.0688,-2.5414,.1362;.1544,-4.936,.6365;-2.7918,.6359,-.7225;-3.37,1.3439,-1.0217;1.9323,1.9357,.3847;2.2913,.9784,.4066;-2.1606,.4375,-1.4379;1.5043,2.0959,-.5272;.1084,-1.5767,.0988;-.4928,-1.1512,.7456;.1749,1.9709,2.2107;-.5699,1.3397,2.103;-.3887,-4.2701,.2013;-1.1132,-4.7442,-.2205;2.5932,-.5073,.3193;3.283,-.9571,.8166;1.78,-1.061,.3133;-.5491,-.2131,-2.1832;-.5664,-.7366,-2.9922;-.2622,-.8154,-1.4551;.7598,2.1797,-1.8605;1.1301,2.6195,-2.6325;.3285,1.3468,-2.1483;-.1003,2.6972,2.7778; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ CONF68 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 601.3160822332 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) -0.0234857977 0.000000 0.992271 0.000000 0.963981 1.573295 0.000000 3.535076 3.847019 4.358540 0.000000 3.345928 3.618189 3.739901 4.860520 0.000000 5.367223 5.750293 5.424437 7.071777 2.456440 0.000000 2.648672 1.675853 3.165127 4.645551 4.271692 6.447689 0.000000 3.392245 2.409147 3.838230 5.126913 5.228228 7.389713 0.961831 0.000000 4.222559 4.450370 5.104893 1.020575 4.910184 7.102344 5.023156 5.517475 0.000000 4.212460 4.547992 5.065917 1.657551 4.246380 6.292734 5.218207 5.850116 1.022613 0.000000 3.094247 2.249132 3.758106 4.543532 3.965806 6.207821 0.974393 1.567573 4.724212 4.849131 0.000000 4.314166 4.313897 5.256915 1.673315 4.941541 7.254169 4.541616 4.956743 1.020018 1.655288 4.124483 0.000000 2.803225 3.057925 3.410807 3.920317 0.981519 3.402322 3.739125 4.678095 3.968015 3.374665 3.401024 3.978494 0.000000 1.850313 2.241522 2.438930 3.644799 1.576026 3.841284 3.261018 4.198450 3.942031 3.521497 3.173818 4.018909 0.980179 0.000000 2.728621 3.211254 3.346523 1.520025 4.972261 7.083981 4.380329 4.838198 2.534455 2.952736 4.595434 3.046126 4.129128 3.512767 0.000000 1.767364 2.314737 2.376361 2.168480 4.379755 6.485292 3.662732 4.195761 3.093326 3.345884 3.985243 3.434014 3.603082 2.837767 0.982260 0.000000 4.689791 4.960548 4.798134 6.576489 1.759227 0.963239 5.540457 6.473053 6.628080 5.896654 5.290374 6.681250 2.740745 3.167746 6.580628 5.926104 0.000000 5.133759 5.270858 5.167678 7.299903 2.463867 1.542106 5.658235 6.542213 7.366296 6.688212 5.424941 7.330248 3.409905 3.772063 7.256916 6.535144 0.963152 0.000000 4.451956 4.877106 5.206308 2.993068 3.355162 5.065687 5.602721 6.386340 2.531643 1.518573 5.155533 2.945973 2.714166 3.181130 3.945444 4.074101 4.802486 5.655124 0.000000 5.080624 5.617970 5.739825 3.639505 3.769251 5.064745 6.466036 7.275760 3.221665 2.213097 6.054830 3.780232 3.313228 3.781440 4.491821 4.666380 4.983527 5.894449 0.961995 0.000000 3.809807 4.229447 4.518075 3.246993 2.375080 4.214571 4.985330 5.838517 3.001335 2.104526 4.565170 3.278407 1.762500 2.315295 3.920233 3.806353 3.874803 4.714039 0.983796 1.588427 0.000000 3.931126 3.451390 4.736341 4.378666 3.321336 5.545371 2.807851 3.425035 4.167573 4.024218 1.890998 3.505735 2.738489 3.075848 4.959850 4.558862 4.708540 4.970076 4.027818 4.923158 3.517974 0.000000 4.764403 4.263009 5.506527 5.278967 3.645813 5.596611 3.462331 4.008958 4.978735 4.760146 2.517184 4.287973 3.273471 3.761431 5.911843 5.502024 4.766071 4.903349 4.582770 5.419730 4.066589 0.963760 0.000000 3.444322 3.179027 4.217631 4.125354 2.355577 4.639775 3.006955 3.809058 3.971025 3.633700 2.274689 3.529453 1.769641 2.238064 4.625193 4.171254 3.833313 4.205271 3.375928 4.212988 2.712599 0.987516 1.568890 0.000000 4.716718 4.393921 5.672246 3.024757 5.192526 7.565357 4.036344 4.296214 2.544714 2.988063 3.426755 1.529434 4.286516 4.410842 4.118300 4.264216 6.868018 7.357923 3.915795 4.834623 4.033420 2.746425 3.397662 3.190537 0.000000 5.671054 5.308462 6.623491 3.802248 5.978098 8.289942 4.792074 4.947021 3.196085 3.643851 4.125171 2.201498 5.110010 5.316301 4.978918 5.191665 7.602813 8.066882 4.542127 5.415122 4.758769 3.323416 3.777621 3.888848 0.962548 0.000000 4.420980 4.018569 5.357617 3.463930 4.527091 6.874467 3.503443 3.866258 3.055317 3.242761 2.743547 2.138112 3.693876 3.910054 4.406050 4.345166 6.130553 6.549463 3.828281 4.777839 3.736781 1.790151 2.419391 2.346153 0.981100 1.580138 0.000000 3.300934 3.733175 3.757822 2.226697 5.867042 7.931936 4.872915 5.192176 3.230809 3.781115 5.207981 3.722850 5.048466 4.369682 0.961765 1.587074 7.434031 8.086493 4.854706 5.352311 4.871685 5.769135 6.730622 5.502935 4.745705 5.549019 5.125766 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:-.4004,1.1614,1.9249;-.2829,1.9356,1.3155;-.9208,1.4689,2.6758;2.3043,-.8851,.9281;-2.459,-.6351,-.0064;-4.7018,-1.5952,.28;-.1403,2.9525,-.0089;.3837,3.7513,-.1208;2.3934,-1.3845,.0426;1.569,-1.9773,-.0788;-.1635,2.4834,-.8627;2.4281,-.7225,-.7327;-1.4825,-.5373,-.0248;-1.2328,-.0199,.7693;1.9596,-.1746,2.2269;1.15,.3808,2.2576;-4.2095,-.8074,.0253;-4.8637,-.1539,-.244;.22,-2.6296,-.3252;-.0244,-3.5124,-.0313;-.533,-2.0145,-.1752;-.3571,.9867,-2.0021;-.8691,1.0602,-2.8153;-.8563,.3844,-1.3995;2.3019,.3168,-1.8476;2.8222,.2731,-2.6562;1.3822,.5696,-2.0773;2.5867,.137,2.8861; 0.7284343 0.5283863 0.4866706 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.08D-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 -688.662948254527 -688.662948254507 0.000000000020 -688.662948255 2 6.864539749947e+02 -2.818703265635e+03 8.422937459501e+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. PT1894.700S Tue Aug 1 12:59:28 2023 -19.30485 -19.27369 -19.27348 -19.27040 -19.26871 -19.26626 -19.26548 -19.26227 -19.25535 -1.21289 -1.16963 -1.16405 -1.16309 -1.15796 -1.15192 -1.14895 -1.14319 -1.13691 -0.71640 -0.71197 -0.69519 -0.68771 -0.68533 -0.68443 -0.68283 -0.68029 -0.67463 -0.66722 -0.58415 -0.57602 -0.55719 -0.55196 -0.53529 -0.52919 -0.52031 -0.51544 -0.50612 -0.47545 -0.47135 -0.46650 -0.46470 -0.46432 -0.46189 -0.45997 -0.45056 -0.13105 -0.10178 -0.09410 -0.08560 -0.07266 -0.06193 -0.05818 -0.02408 -0.02054 -0.01328 -0.01169 -0.00652 0.00050 0.00610 0.01034 0.01975 0.02037 0.02521 0.03411 0.04160 0.05569 0.05864 0.06698 0.07365 0.07593 0.08437 0.08768 0.09129 0.09712 0.10401 0.11262 0.11539 0.12034 0.12627 0.13160 0.13260 0.13989 0.14225 0.15139 0.16096 0.16357 0.16986 0.17749 0.18603 0.18703 0.19560 0.21093 0.21895 0.22775 0.25339 0.26416 0.28944 0.30557 0.32617 0.35875 0.36766 0.37689 0.38231 0.38724 0.39588 0.40575 0.41110 0.42482 0.43465 0.44850 0.45097 0.46494 0.46716 0.47540 0.49528 0.50226 0.50868 0.52353 0.56905 0.76981 0.79124 0.79992 0.82089 0.82630 0.84407 0.85175 0.85696 0.86733 0.87515 0.87975 0.88396 0.89137 0.90324 0.91651 0.92902 0.93309 0.93662 0.93792 0.94959 0.95830 0.96711 0.97272 0.98673 1.00547 1.01914 1.04265 1.08703 1.09875 1.11937 1.12747 1.13083 1.13968 1.14931 1.15661 1.17283 1.17594 1.19068 1.19905 1.22547 1.23419 1.24787 1.25533 1.26284 1.28308 1.29849 1.31566 1.32698 1.34163 1.35099 1.35897 1.37435 1.38468 1.38963 1.41544 1.44410 1.45520 1.46217 1.47607 1.49826 1.50283 1.52288 1.53861 1.54448 1.56262 1.59678 1.62431 1.62743 1.65146 1.69062 1.73874 1.77442 1.78508 1.84429 1.88709 1.89089 1.90006 1.90344 1.90562 1.90808 1.94808 2.03064 2.10501 2.11953 2.12754 2.13645 2.15898 2.18576 2.20286 2.22399 2.23092 2.23919 2.24822 2.26193 2.33830 2.34024 2.35353 2.35480 2.40513 2.43122 2.43913 2.51486 2.53106 2.54652 2.56462 2.60460 2.61997 2.62584 2.63964 2.66257 2.69006 2.70703 2.93396 2.95197 2.95840 2.96944 2.98588 2.99620 2.99714 2.99857 3.00540 3.01277 3.01765 3.02595 3.03005 3.03404 3.05887 3.06913 3.14211 3.14529 3.15441 3.16033 3.17092 3.18417 3.19156 3.19437 3.20999 3.21500 3.51618 3.55625 3.57116 3.57977 3.58358 3.58925 3.59578 3.60997 3.63411 3.69565 3.70806 3.72915 3.76449 3.76481 3.77189 3.78104 3.78630 3.80293 3.82026 4.79427 4.81715 4.82608 4.82822 4.84746 4.89221 4.91055 4.94517 4.96438 5.17389 5.19737 5.23034 5.25615 5.28822 5.30314 5.33546 5.37371 5.48247 5.50754 5.52019 5.52779 5.53561 5.54618 5.55932 5.59218 5.64973 5.66533 49.71462 49.72755 49.74575 49.76187 49.77302 49.78044 49.78319 49.78748 49.82236 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 -0.727156 0.432332 0.309862 0.484511 0.532898 0.309111 -0.665018 0.317228 -0.605819 0.459356 0.366525 0.480152 -0.838999 0.362489 -0.700345 0.406840 -0.629875 0.306265 -0.671335 0.319650 0.387970 -0.690748 0.312032 0.373981 -0.677530 0.321832 0.394683 0.329109 1.00000 -3.1284 0.6403 -0.1606 3.1972 -14.4763 -35.8585 -31.8856 8.1899 -0.2937 -1.2411 12.9305 -8.4517 -4.4788 8.1899 -0.2937 -1.2411 -142.9677 -5.3347 -5.9417 -10.8942 -24.8138 -1.9002 28.4577 34.0632 7.1688 5.9279 -449.4616 -520.6507 -433.1536 161.9290 3.3691 99.3565 -28.0472 0.5202 14.5710 -337.1261 -217.4091 -252.6237 -13.9459 -14.2246 -7.1918 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS12 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF68 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6629483 RMSD=6.239e-09 Dipole=-0.5534303,-1.1224217,-0.1272082 Quadrupole=-8.4109002,11.4943555,-3.0834553,-0.7887604,-0.3451486,-1.5948489 PG=C01 [X(H19O9)] 0 -1.6407024489 0.0323774473 1.5853372763 0 -2.189737856 0.3120460969 0.8075533013 0 -2.2439833385 -0.3415491687 2.2376330657 0 1.2349584302 2.0358147889 1.1231928207 0 -0.0687735471 -2.5413868759 0.1361968248 0 0.1544191318 -4.935957286 0.6365096043 0 -2.7917895118 0.6358976706 -0.7225247529 0 -3.3700222492 1.3438889861 -1.021713819 0 1.9322621038 1.935664029 0.3847407097 0 2.2912708011 0.9783899252 0.4065820634 0 -2.1606371211 0.4375368993 -1.437886067 0 1.5043291506 2.0958613167 -0.5272059396 0 0.1083525878 -1.5767063153 0.0988230339 0 -0.4927982396 -1.1511612682 0.7455685751 0 0.1749358117 1.9708782423 2.2106724898 0 -0.5699393036 1.3396844401 2.1030143053 0 -0.3886888064 -4.2700569867 0.2012634213 0 -1.1131954535 -4.7442444598 -0.2205152885 0 2.5931972701 -0.5073067635 0.3193404484 0 3.2829903681 -0.9571076255 0.8166316683 0 1.7799989784 -1.0609553174 0.3133094409 0 -0.5490997565 -0.213095682 -2.1832035686 0 -0.5663573456 -0.7365705193 -2.9922208468 0 -0.2621964042 -0.8153940911 -1.4551164332 0 0.7597729573 2.1797248115 -1.8605370235 0 1.1301087186 2.6194752732 -2.6325276735 0 0.3284707448 1.3468050675 -2.1482533443 0 -0.1003303605 2.6972342619 2.7777948722 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6407,.0324,1.5853;-2.1897,.312,.8076;-2.244,-.3415,2.2376;1.235,2.0358,1.1232;-.0688,-2.5414,.1362;.1544,-4.936,.6365;-2.7918,.6359,-.7225;-3.37,1.3439,-1.0217;1.9323,1.9357,.3847;2.2913,.9784,.4066;-2.1606,.4375,-1.4379;1.5043,2.0959,-.5272;.1084,-1.5767,.0988;-.4928,-1.1512,.7456;.1749,1.9709,2.2107;-.5699,1.3397,2.103;-.3887,-4.2701,.2013;-1.1132,-4.7442,-.2205;2.5932,-.5073,.3193;3.283,-.9571,.8166;1.78,-1.061,.3133;-.5491,-.2131,-2.1832;-.5664,-.7366,-2.9922;-.2622,-.8154,-1.4551;.7598,2.1797,-1.8605;1.1301,2.6195,-2.6325;.3285,1.3468,-2.1483;-.1003,2.6972,2.7778; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point basicity/ CONF68 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 522 A 522 731 576 45 45 601.3160822332 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) -0.0234857977 0.000000 0.992271 0.000000 0.963981 1.573295 0.000000 3.535076 3.847019 4.358540 0.000000 3.345928 3.618189 3.739901 4.860520 0.000000 5.367223 5.750293 5.424437 7.071777 2.456440 0.000000 2.648672 1.675853 3.165127 4.645551 4.271692 6.447689 0.000000 3.392245 2.409147 3.838230 5.126913 5.228228 7.389713 0.961831 0.000000 4.222559 4.450370 5.104893 1.020575 4.910184 7.102344 5.023156 5.517475 0.000000 4.212460 4.547992 5.065917 1.657551 4.246380 6.292734 5.218207 5.850116 1.022613 0.000000 3.094247 2.249132 3.758106 4.543532 3.965806 6.207821 0.974393 1.567573 4.724212 4.849131 0.000000 4.314166 4.313897 5.256915 1.673315 4.941541 7.254169 4.541616 4.956743 1.020018 1.655288 4.124483 0.000000 2.803225 3.057925 3.410807 3.920317 0.981519 3.402322 3.739125 4.678095 3.968015 3.374665 3.401024 3.978494 0.000000 1.850313 2.241522 2.438930 3.644799 1.576026 3.841284 3.261018 4.198450 3.942031 3.521497 3.173818 4.018909 0.980179 0.000000 2.728621 3.211254 3.346523 1.520025 4.972261 7.083981 4.380329 4.838198 2.534455 2.952736 4.595434 3.046126 4.129128 3.512767 0.000000 1.767364 2.314737 2.376361 2.168480 4.379755 6.485292 3.662732 4.195761 3.093326 3.345884 3.985243 3.434014 3.603082 2.837767 0.982260 0.000000 4.689791 4.960548 4.798134 6.576489 1.759227 0.963239 5.540457 6.473053 6.628080 5.896654 5.290374 6.681250 2.740745 3.167746 6.580628 5.926104 0.000000 5.133759 5.270858 5.167678 7.299903 2.463867 1.542106 5.658235 6.542213 7.366296 6.688212 5.424941 7.330248 3.409905 3.772063 7.256916 6.535144 0.963152 0.000000 4.451956 4.877106 5.206308 2.993068 3.355162 5.065687 5.602721 6.386340 2.531643 1.518573 5.155533 2.945973 2.714166 3.181130 3.945444 4.074101 4.802486 5.655124 0.000000 5.080624 5.617970 5.739825 3.639505 3.769251 5.064745 6.466036 7.275760 3.221665 2.213097 6.054830 3.780232 3.313228 3.781440 4.491821 4.666380 4.983527 5.894449 0.961995 0.000000 3.809807 4.229447 4.518075 3.246993 2.375080 4.214571 4.985330 5.838517 3.001335 2.104526 4.565170 3.278407 1.762500 2.315295 3.920233 3.806353 3.874803 4.714039 0.983796 1.588427 0.000000 3.931126 3.451390 4.736341 4.378666 3.321336 5.545371 2.807851 3.425035 4.167573 4.024218 1.890998 3.505735 2.738489 3.075848 4.959850 4.558862 4.708540 4.970076 4.027818 4.923158 3.517974 0.000000 4.764403 4.263009 5.506527 5.278967 3.645813 5.596611 3.462331 4.008958 4.978735 4.760146 2.517184 4.287973 3.273471 3.761431 5.911843 5.502024 4.766071 4.903349 4.582770 5.419730 4.066589 0.963760 0.000000 3.444322 3.179027 4.217631 4.125354 2.355577 4.639775 3.006955 3.809058 3.971025 3.633700 2.274689 3.529453 1.769641 2.238064 4.625193 4.171254 3.833313 4.205271 3.375928 4.212988 2.712599 0.987516 1.568890 0.000000 4.716718 4.393921 5.672246 3.024757 5.192526 7.565357 4.036344 4.296214 2.544714 2.988063 3.426755 1.529434 4.286516 4.410842 4.118300 4.264216 6.868018 7.357923 3.915795 4.834623 4.033420 2.746425 3.397662 3.190537 0.000000 5.671054 5.308462 6.623491 3.802248 5.978098 8.289942 4.792074 4.947021 3.196085 3.643851 4.125171 2.201498 5.110010 5.316301 4.978918 5.191665 7.602813 8.066882 4.542127 5.415122 4.758769 3.323416 3.777621 3.888848 0.962548 0.000000 4.420980 4.018569 5.357617 3.463930 4.527091 6.874467 3.503443 3.866258 3.055317 3.242761 2.743547 2.138112 3.693876 3.910054 4.406050 4.345166 6.130553 6.549463 3.828281 4.777839 3.736781 1.790151 2.419391 2.346153 0.981100 1.580138 0.000000 3.300934 3.733175 3.757822 2.226697 5.867042 7.931936 4.872915 5.192176 3.230809 3.781115 5.207981 3.722850 5.048466 4.369682 0.961765 1.587074 7.434031 8.086493 4.854706 5.352311 4.871685 5.769135 6.730622 5.502935 4.745705 5.549019 5.125766 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:-.4004,1.1614,1.9249;-.2829,1.9356,1.3155;-.9208,1.4689,2.6758;2.3043,-.8851,.9281;-2.459,-.6351,-.0064;-4.7018,-1.5952,.28;-.1403,2.9525,-.0089;.3837,3.7513,-.1208;2.3934,-1.3845,.0426;1.569,-1.9773,-.0788;-.1635,2.4834,-.8627;2.4281,-.7225,-.7327;-1.4825,-.5373,-.0248;-1.2328,-.0199,.7693;1.9596,-.1746,2.2269;1.15,.3808,2.2576;-4.2095,-.8074,.0253;-4.8637,-.1539,-.244;.22,-2.6296,-.3252;-.0244,-3.5124,-.0313;-.533,-2.0145,-.1752;-.3571,.9867,-2.0021;-.8691,1.0602,-2.8153;-.8563,.3844,-1.3995;2.3019,.3168,-1.8476;2.8222,.2731,-2.6562;1.3822,.5696,-2.0773;2.5867,.137,2.8861; 0.7284343 0.5283863 0.4866706 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 522 RedAO= T EigKep= 1.25D-04 NBF= 522 NBsUse= 522 1.00D-06 EigRej= -1.00D+00 NBFU= 522 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 570 570 570 570 570 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.670997334157 -688.689318050043 -0.018320715886 -688.689396261660 -0.000078211617 -688.689433722736 -0.000037461076 -688.689444785377 -0.000011062640 -688.689444886262 -0.000000100885 -688.689444940338 -0.000000054076 -688.689444940966 -0.000000000628 -688.689444941031 -0.000000000065 -688.689444941 9 6.863865700927e+02 -2.818717419639e+03 8.423488081696e+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. PT2035.600S Tue Aug 1 13:03:47 2023 -19.30544 -19.27295 -19.27246 -19.26981 -19.26894 -19.26666 -19.26577 -19.26189 -19.25518 -1.21258 -1.16836 -1.16291 -1.16159 -1.15702 -1.15091 -1.14816 -1.14216 -1.13570 -0.71600 -0.71159 -0.69393 -0.68665 -0.68455 -0.68356 -0.68075 -0.67908 -0.67362 -0.66595 -0.58452 -0.57578 -0.55707 -0.55168 -0.53564 -0.52945 -0.52043 -0.51622 -0.50664 -0.47548 -0.47129 -0.46712 -0.46528 -0.46484 -0.46297 -0.46033 -0.45128 -0.13190 -0.10201 -0.09527 -0.08701 -0.07376 -0.06316 -0.05920 -0.02541 -0.02078 -0.01417 -0.01231 -0.00773 -0.00018 0.00459 0.00951 0.01907 0.01958 0.02361 0.03261 0.03974 0.05332 0.05729 0.06471 0.07051 0.07314 0.08157 0.08515 0.08720 0.09305 0.10113 0.10895 0.11042 0.11699 0.12226 0.12852 0.12933 0.13494 0.13874 0.14828 0.15510 0.16047 0.16238 0.17477 0.17828 0.18283 0.18990 0.20442 0.21057 0.21485 0.24451 0.25766 0.27727 0.29069 0.31050 0.33389 0.34842 0.35340 0.35504 0.36159 0.37247 0.37370 0.38319 0.39524 0.40181 0.40684 0.40813 0.41577 0.42316 0.43817 0.44293 0.44980 0.46180 0.46234 0.47588 0.48799 0.49662 0.50136 0.51524 0.51704 0.52242 0.53087 0.54713 0.56179 0.58109 0.58373 0.59850 0.61722 0.62029 0.63053 0.65564 0.66253 0.66584 0.68385 0.68479 0.69411 0.69704 0.70909 0.71635 0.72682 0.74008 0.74657 0.74860 0.75805 0.76086 0.76492 0.77212 0.78149 0.79931 0.80259 0.80888 0.81799 0.81872 0.83477 0.83851 0.84783 0.85105 0.85876 0.86899 0.87549 0.88158 0.88662 0.90287 0.90868 0.91760 0.92119 0.92906 0.93783 0.94794 0.95970 0.96523 0.97230 0.98065 0.99091 0.99591 0.99757 1.00025 1.02048 1.02675 1.03046 1.03244 1.04378 1.05671 1.05908 1.06870 1.07708 1.08004 1.08740 1.10631 1.11389 1.12804 1.13004 1.13784 1.15104 1.16688 1.17071 1.18318 1.19371 1.20284 1.20581 1.21727 1.24214 1.24242 1.25716 1.26761 1.27819 1.30520 1.31389 1.31567 1.34527 1.35490 1.36022 1.36407 1.37738 1.38305 1.39734 1.40381 1.41651 1.42592 1.44103 1.45613 1.46617 1.47760 1.49224 1.50950 1.53432 1.53758 1.56275 1.58852 1.59476 1.60939 1.61701 1.63135 1.64143 1.66045 1.68209 1.73198 1.76350 1.77421 1.79702 1.83595 1.89844 1.93991 1.99564 2.02943 2.06286 2.07253 2.08695 2.10208 2.11428 2.11989 2.16092 2.17712 2.55832 2.59484 2.59788 2.60528 2.60855 2.62396 2.63547 2.64499 2.66798 2.68537 2.69395 2.70634 2.73590 2.76526 2.77185 2.81835 2.84420 2.87883 2.91120 2.91703 2.96476 2.98155 3.00008 3.01930 3.03441 3.04102 3.05266 3.07845 3.08146 3.09520 3.10873 3.11273 3.14777 3.15267 3.15836 3.17257 3.17935 3.18150 3.20047 3.20490 3.21426 3.23230 3.23354 3.25614 3.26364 3.26706 3.28010 3.28859 3.29523 3.31860 3.32725 3.33700 3.33885 3.35873 3.36883 3.37768 3.38657 3.39971 3.41719 3.42137 3.42996 3.43283 3.44461 3.47770 3.56745 3.64201 3.65413 3.66271 3.69261 3.71530 3.71821 3.73527 3.78961 3.83894 3.84132 3.85698 3.86283 3.86789 3.87412 3.89279 3.90301 3.94037 3.97711 3.98435 3.99683 4.00140 4.01026 4.01769 4.04353 4.05174 4.08281 4.09758 4.12726 4.19377 4.19884 4.21736 4.22876 4.23221 4.24083 4.26757 4.30646 4.31559 4.44204 4.48956 4.50586 4.51268 4.51631 4.52699 4.52828 4.56928 4.61817 4.65297 4.67941 4.69676 4.71550 4.72517 4.73054 4.74265 4.77190 4.78739 4.79380 4.84603 4.90284 4.94586 4.95580 4.96068 4.97906 4.98560 5.04479 5.04958 5.05152 5.05785 5.07277 5.08165 5.08750 5.09415 5.09833 5.10303 5.12486 5.12583 5.13475 5.14300 5.15380 5.15698 5.16631 5.17330 5.19703 5.21613 5.22401 5.24614 5.27148 5.28659 5.28872 5.29299 5.29909 5.31469 5.32344 5.32703 5.32803 5.32856 5.34573 5.36932 5.38353 5.38896 5.40486 5.42805 5.43197 5.43513 5.44442 5.44715 5.44782 5.45851 5.45934 5.47213 5.48282 5.50910 5.54533 5.54842 5.59981 5.60583 5.61999 5.63120 5.66361 5.66662 5.67452 5.67944 5.69277 5.70184 5.71159 5.73148 5.74547 5.76924 6.59102 6.59983 6.80062 6.81657 6.83266 6.84363 6.85122 6.85685 6.86092 6.87051 6.87595 6.87865 6.88587 6.91587 6.92795 6.93863 6.95744 6.96886 7.03620 14.19142 14.20417 14.22154 14.22332 14.22651 14.23307 14.24027 14.24288 14.25158 14.25821 14.26171 14.27193 14.27978 14.28439 14.28954 14.29721 14.30947 14.32489 14.32930 14.34181 14.34446 14.34694 14.36129 14.36342 14.37572 14.38801 14.39772 14.53292 14.53728 14.54211 14.55225 14.55887 14.56072 14.56447 14.57163 14.73111 14.74474 14.90193 14.90999 14.91546 14.91564 14.92198 14.93109 14.95042 14.95994 49.82900 49.84752 49.86842 49.88131 49.88679 49.88900 49.92365 49.93133 49.95254 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 -0.734229 0.476047 0.268514 0.529420 0.495833 0.251539 -0.604997 0.254831 -0.716020 0.519778 0.359640 0.547991 -0.840392 0.386139 -0.651245 0.418110 -0.508629 0.248651 -0.650270 0.253421 0.417478 -0.692528 0.273130 0.429484 -0.651088 0.261756 0.400634 0.257003 1.00000 -2.8695 0.5401 -0.1452 2.9235 -14.7338 -35.5712 -32.0434 7.5863 -0.3187 -1.1866 12.7157 -8.1218 -4.5939 7.5863 -0.3187 -1.1866 -135.6104 -5.7081 -5.4728 -10.2221 -24.5759 -1.9030 28.1174 33.0286 6.9252 5.5085 -472.0556 -519.1852 -435.9021 154.0274 2.7166 94.5642 -25.1574 1.0847 13.2774 -334.9936 -218.1880 -251.9512 -14.6545 -14.3519 -8.0933 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS12 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF68 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6894449 RMSD=5.370e-09 Dipole=-0.4904984,-1.0343972,-0.1114003 Quadrupole=-7.9665221,11.1345091,-3.1679869,-0.5188755,-0.2789167,-1.5200031 PG=C01 [X(H19O9)] 0 -1.6407024489 0.0323774473 1.5853372763 0 -2.189737856 0.3120460969 0.8075533013 0 -2.2439833385 -0.3415491687 2.2376330657 0 1.2349584302 2.0358147889 1.1231928207 0 -0.0687735471 -2.5413868759 0.1361968248 0 0.1544191318 -4.935957286 0.6365096043 0 -2.7917895118 0.6358976706 -0.7225247529 0 -3.3700222492 1.3438889861 -1.021713819 0 1.9322621038 1.935664029 0.3847407097 0 2.2912708011 0.9783899252 0.4065820634 0 -2.1606371211 0.4375368993 -1.437886067 0 1.5043291506 2.0958613167 -0.5272059396 0 0.1083525878 -1.5767063153 0.0988230339 0 -0.4927982396 -1.1511612682 0.7455685751 0 0.1749358117 1.9708782423 2.2106724898 0 -0.5699393036 1.3396844401 2.1030143053 0 -0.3886888064 -4.2700569867 0.2012634213 0 -1.1131954535 -4.7442444598 -0.2205152885 0 2.5931972701 -0.5073067635 0.3193404484 0 3.2829903681 -0.9571076255 0.8166316683 0 1.7799989784 -1.0609553174 0.3133094409 0 -0.5490997565 -0.213095682 -2.1832035686 0 -0.5663573456 -0.7365705193 -2.9922208468 0 -0.2621964042 -0.8153940911 -1.4551164332 0 0.7597729573 2.1797248115 -1.8605370235 0 1.1301087186 2.6194752732 -2.6325276735 0 0.3284707448 1.3468050675 -2.1482533443 0 -0.1003303605 2.6972342619 2.7777948722