Gaussian 16 GINC-CIBELES02 LAMSABHI Optimization basicity/ CONF60 water EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 45 45 312 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(H19O9)] C1[X(H19O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 143.9946 1 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1149,2.7767,-3.6995;-1.3728,3.5971,-3.2659;-1.8842,2.5366,-4.2269;.9703,1.1733,.2911;-1.97,-1.8739,-.4529;2.547,-2.1066,2.1963;-.5793,-1.6263,2.2279;-.8194,-1.9546,1.3213;.1254,1.7378,.3107;-.4055,1.4576,1.1536;-1.02,-2.2143,2.8502;-.4256,1.454,-.5352;-1.2082,-2.4197,-.2306;-.4912,-2.0702,-.8;2.1523,.1607,.1724;2.211,-.3759,1.0122;2.1151,-1.2662,2.3784;1.1546,-1.4717,2.392;-1.1567,.9903,2.3509;-1.0038,.0137,2.3628;-.6961,1.3269,3.1278;.7167,-1.2031,-1.7643;1.3515,-.7883,-1.147;1.2461,-1.6474,-2.434;-1.1101,.9425,-1.7045;-1.0787,1.5955,-2.4424;-.5359,.1988,-1.9649;3.0133,.5731,.0426; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228862/Gau-20910.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228862/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicity/w #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization basicity/ CONF60 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 4 4 5 6 7 7 7 7 8 9 9 10 12 13 14 15 15 15 16 17 19 19 22 22 22 25 25 2 3 26 9 15 13 17 8 11 18 20 13 10 12 19 25 14 22 16 23 28 17 18 20 21 23 24 27 26 27 0.9632 0.9631 1.7253 1.0164 1.561 0.9631 0.9623 0.9937 0.963 1.7484 1.6994 1.6661 1.0348 1.0486 1.4887 1.4483 0.98 1.7722 0.9983 1.8118 0.9635 1.6336 0.9823 0.9885 0.9639 0.9778 0.9624 1.8907 0.9858 0.975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 3 8 8 8 11 11 18 4 4 10 5 5 8 4 4 4 16 16 23 6 6 16 10 10 20 14 14 14 23 23 24 12 12 26 22 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 15 15 15 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 27 3 26 26 11 18 20 18 20 20 10 12 12 8 14 14 16 23 28 23 28 28 16 18 18 20 21 21 23 24 27 24 27 27 26 27 27 25 104.1721 105.1137 104.1904 106.0923 110.7597 109.3274 116.5693 115.0638 98.9145 106.9631 105.7195 108.3173 103.9684 104.0368 105.7136 109.2166 93.4683 114.1564 110.9207 106.9101 121.4079 106.9379 105.0019 100.5427 103.9951 107.3103 105.1488 107.8498 121.8471 88.2223 106.1423 100.5202 129.2697 110.8099 101.9241 106.6521 158.04 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 9 7 9 9 13 15 7 7 15 1 9 7 9 9 13 15 7 7 15 1 4 8 10 12 14 16 18 20 23 26 4 8 10 12 14 16 18 20 23 26 15 13 19 25 22 17 17 19 22 25 15 13 19 25 22 17 17 19 22 25 5 4 5 7 6 5 1 3 1 28 5 4 5 7 6 5 1 3 1 28 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 172.6945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.9993 177.8828 176.4743 180.632 173.7265 170.8729 175.0542 172.6603 182.5887 178.0017 181.0393 178.5 184.5588 188.4248 182.5175 178.0937 186.2568 192.826 177.2923 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2 2 3 3 11 11 18 18 20 20 8 8 11 11 20 20 8 8 11 11 18 18 10 10 10 12 12 12 4 4 12 12 4 4 10 10 5 5 5 8 8 8 4 4 23 23 28 28 4 4 4 16 16 16 28 28 28 14 23 24 12 26 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 22 22 22 25 25 25 25 25 25 13 13 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 15 15 15 15 15 15 19 19 19 19 25 25 25 25 22 22 22 22 22 22 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 27 27 27 27 27 12 27 12 27 5 14 5 14 5 14 6 16 6 16 6 16 10 21 10 21 10 21 16 23 28 16 23 28 20 21 20 21 26 27 26 27 23 24 27 23 24 27 6 18 6 18 6 18 14 24 27 14 24 27 14 24 27 25 25 25 22 22 -46.3546 -157.6083 -155.1005 93.6458 93.8452 -157.4036 -137.7727 -29.0215 -30.855 77.8962 -59.1109 50.5653 63.7145 173.3907 -172.3389 -62.6627 -53.4612 -164.5655 -173.7144 75.1814 61.1614 -49.9429 -9.1604 103.3336 -130.5588 -122.4978 -10.0038 116.1038 -38.0465 72.768 74.7127 -174.4728 -105.6795 6.8477 141.3259 -106.1469 112.999 -122.6625 13.3259 5.8682 130.2067 -93.805 156.059 47.3686 56.6002 -52.0902 -79.3888 171.9208 -76.0279 149.4081 12.809 34.1221 -100.4419 122.959 164.7484 30.1844 -106.4147 67.2208 -40.6066 -161.7441 26.0974 142.3392 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 606.9368345806 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= 1.93D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 23 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00106 0.00166 0.00253 0.00304 0.00320 0.00363 0.00509 0.00682 0.00789 0.01022 0.01196 0.01238 0.01352 0.01491 0.01655 0.02037 0.02265 0.02486 0.03033 0.03419 0.03450 0.03736 0.03909 0.04115 0.04269 0.04386 0.04620 0.04765 0.04996 0.05151 0.05281 0.05337 0.05459 0.05657 0.05817 0.06066 0.06498 0.06802 0.06904 0.07024 0.07248 0.07416 0.07684 0.07799 0.08087 0.08288 0.08488 0.08581 0.09387 0.10027 0.10417 0.10759 0.11236 0.11604 0.12092 0.13742 0.15770 0.16528 0.36775 0.39856 0.41270 0.46268 0.46563 0.48128 0.48718 0.49977 0.50123 0.50537 0.50829 0.54665 0.54748 0.54800 0.54815 0.54837 0.54930 0.54986 0.57725 -4.35176586e-06 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 1.82579 1.82557 3.34424 1.91297 3.01294 1.82462 1.82402 1.87160 1.82460 3.34333 3.28044 3.25568 1.93993 1.96031 2.89500 2.83725 1.85624 3.36740 1.87704 3.41564 1.82480 3.21147 1.85925 1.86679 1.82541 1.85379 1.82325 3.46402 1.85961 1.85125 1.82683 1.92470 1.94648 1.85853 1.91557 1.87621 2.05766 2.04564 1.70112 1.87721 1.85647 1.90163 1.89181 1.82881 1.89276 1.89874 1.58434 2.01452 1.93631 1.86829 2.14188 1.94116 1.83885 1.79737 1.83908 1.92822 1.84537 1.91000 2.11147 1.48137 1.86308 1.81568 2.24019 1.91249 1.74595 1.85645 2.76949 3.01986 3.05003 3.10735 3.10064 3.12704 3.01808 3.00132 2.99626 3.03843 3.11668 3.11812 3.13051 3.13233 3.23509 3.22116 3.20941 3.08084 3.21307 3.39709 3.10993 -0.68611 -2.55241 -2.70828 1.70861 1.55426 -2.76768 -2.46857 -0.50732 -0.66606 1.29519 -1.19448 0.83171 0.96482 2.99102 -3.12155 -1.09536 -0.92379 -2.94437 -3.01678 1.24583 1.03895 -0.98162 -0.10626 1.84063 -2.23311 -2.10699 -0.16010 2.04934 -0.65468 1.32933 1.33950 -2.95968 -1.77744 0.15497 2.50852 -1.84226 2.08232 -2.01725 0.28916 0.08930 2.27291 -1.70386 2.74699 0.80001 1.07352 -0.87347 -1.34531 2.99089 -1.28021 2.65318 0.22431 0.61481 -1.73499 2.11933 2.92236 0.57256 -1.85631 1.23949 -0.65908 -2.84427 0.35959 2.34916 0.00000 -0.00000 0.00000 0.00004 -0.00002 -0.00001 0.00001 -0.00000 -0.00000 0.00004 0.00005 0.00003 0.00002 0.00002 -0.00003 -0.00003 -0.00000 0.00002 0.00000 -0.00002 0.00001 -0.00000 -0.00001 -0.00004 0.00001 -0.00000 0.00000 0.00001 0.00002 0.00002 0.00001 0.00002 -0.00002 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1.85854 1.91562 1.87621 2.05765 2.04562 1.70110 1.87719 1.85646 1.90159 1.89185 1.82877 1.89285 1.89876 1.58439 2.01442 1.93632 1.86831 2.14188 1.94128 1.83884 1.79740 1.83913 1.92820 1.84536 1.90996 2.11145 1.48147 1.86307 1.81566 2.24018 1.91247 1.74597 1.85646 2.76950 3.01972 3.05000 3.10730 3.10067 3.12701 3.01806 3.00132 2.99633 3.03843 3.11662 3.11809 3.13049 3.13231 3.23501 3.22132 3.20947 3.08091 3.21309 3.39702 3.10992 -0.68635 -2.55264 -2.70857 1.70832 1.55425 -2.76766 -2.46856 -0.50729 -0.66605 1.29522 -1.19464 0.83170 0.96470 2.99104 -3.12172 -1.09538 -0.92387 -2.94444 -3.01687 1.24574 1.03893 -0.98165 -0.10635 1.84056 -2.23320 -2.10699 -0.16008 2.04934 -0.65471 1.32929 1.33941 -2.95978 -1.77741 0.15503 2.50858 -1.84217 2.08244 -2.01718 0.28928 0.08939 2.27295 -1.70377 2.74716 0.80012 1.07362 -0.87341 -1.34525 2.99089 -1.28037 2.65305 0.22425 0.61470 -1.73506 2.11932 2.92228 0.57252 -1.85629 1.23970 -0.65886 -2.84400 0.35944 2.34900 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000016 0.000500 0.000096 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.992425e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 4 4 5 6 7 7 7 7 8 9 9 10 12 13 14 15 15 15 16 17 19 19 22 22 22 25 25 2 3 26 9 15 13 17 8 11 18 20 13 10 12 19 25 14 22 16 23 28 17 18 20 21 23 24 27 26 27 0.9662 0.9661 1.7697 1.0123 1.5944 0.9655 0.9652 0.9904 0.9655 1.7692 1.7359 1.7228 1.0266 1.0374 1.532 1.5014 0.9823 1.7819 0.9933 1.8075 0.9656 1.6994 0.9839 0.9879 0.966 0.981 0.9648 1.8331 0.9841 0.9796 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 3 8 8 8 11 11 18 4 4 10 5 5 8 4 4 4 16 16 23 6 6 16 10 10 20 14 14 14 23 23 24 12 12 26 22 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 15 15 15 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 27 3 26 26 11 18 20 18 20 20 10 12 12 8 14 14 16 23 28 23 28 28 16 18 18 20 21 21 23 24 27 24 27 27 26 27 27 25 104.6695 110.2772 111.5252 106.486 109.7542 107.4987 117.8953 117.2068 97.4672 107.556 106.3678 108.9554 108.3925 104.7831 108.4471 108.7899 90.7761 115.4235 110.9422 107.0453 122.7209 111.2201 105.3584 102.9818 105.3715 110.4788 105.7321 109.4348 120.9781 84.8764 106.7463 104.0307 128.3536 109.5777 100.0359 106.3668 158.68 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 9 7 9 9 13 15 7 7 15 1 9 7 9 9 13 15 7 7 15 4 8 10 12 14 16 18 20 23 26 4 8 10 12 14 16 18 20 23 15 13 19 25 22 17 17 19 22 25 15 13 19 25 22 17 17 19 22 5 4 5 7 6 5 1 3 1 28 5 4 5 7 6 5 1 3 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 173.0251 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 174.7538 178.0382 177.6534 179.1664 172.9232 171.9632 171.6731 174.0892 178.5727 178.6551 179.3649 179.469 185.357 184.5589 183.8858 176.5193 184.0956 194.6391 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 2 2 3 3 11 11 18 18 20 20 8 8 11 11 20 20 8 8 11 11 18 18 10 10 10 12 12 12 4 4 12 12 4 4 10 10 5 5 5 8 8 8 4 4 23 23 28 28 4 4 4 16 16 16 28 28 28 14 23 24 12 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 22 22 22 25 25 25 25 25 13 13 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 15 15 15 15 15 15 19 19 19 19 25 25 25 25 22 22 22 22 22 22 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 27 27 27 27 12 27 12 27 5 14 5 14 5 14 6 16 6 16 6 16 10 21 10 21 10 21 16 23 28 16 23 28 20 21 20 21 26 27 26 27 23 24 27 23 24 27 6 18 6 18 6 18 14 24 27 14 24 27 14 24 27 25 25 25 22 -39.3112 -146.2423 -155.1729 97.896 89.0525 -158.5761 -141.4388 -29.0674 -38.1624 74.209 -68.4389 47.6537 55.2804 171.373 -178.8519 -62.7593 -52.9295 -168.7 -172.8488 71.3806 59.5276 -56.2429 -6.0885 105.4604 -127.948 -120.7219 -9.1731 117.4186 -37.5103 76.1649 76.7476 -169.5772 -101.8399 8.8789 143.7276 -105.5536 119.3084 -115.5801 16.5679 5.1165 130.228 -97.6241 157.3911 45.8372 61.508 -50.0459 -77.0805 171.3656 -73.3505 152.0158 12.8521 35.2262 -99.4075 121.4288 167.4389 32.8051 -106.3585 71.0173 -37.7626 -162.9647 20.6032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0252388937 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1149,2.7767,-3.6995;-1.3728,3.5971,-3.2659;-1.8842,2.5367,-4.2269;.9703,1.1733,.2911;-1.97,-1.8739,-.4529;2.547,-2.1066,2.1963;-.5793,-1.6263,2.2279;-.8194,-1.9546,1.3213;.1254,1.7378,.3107;-.4055,1.4576,1.1536;-1.02,-2.2143,2.8502;-.4256,1.454,-.5352;-1.2082,-2.4197,-.2306;-.4912,-2.0702,-.8;2.1523,.1607,.1724;2.211,-.3759,1.0122;2.1151,-1.2662,2.3784;1.1546,-1.4717,2.3919;-1.1567,.9903,2.3509;-1.0038,.0137,2.3628;-.6961,1.3269,3.1278;.7167,-1.2031,-1.7643;1.3515,-.7883,-1.147;1.2461,-1.6474,-2.434;-1.1101,.9425,-1.7045;-1.0787,1.5955,-2.4424;-.5359,.1988,-1.9649;3.0133,.5731,.0426; 0.000000 0.963184 0.000000 0.963113 1.519722 0.000000 4.779554 4.900787 5.515387 0.000000 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6.850599 7.259583 2.111688 4.676664 2.123771 3.290447 3.430919 3.051181 3.198074 4.147007 3.562896 4.172876 3.668302 0.998309 0.000000 7.982404 8.226532 8.607321 3.408594 5.007315 0.962282 2.722432 3.194101 4.154348 3.908008 3.309121 4.726870 4.379715 4.188204 2.627557 1.633553 0.000000 7.765642 8.005762 8.313251 3.382834 4.244747 1.542808 1.748434 2.296955 3.961317 3.542358 2.343168 4.429973 3.655069 3.640759 2.930311 2.054411 0.982300 0.000000 6.308740 6.196012 6.796116 2.966512 4.089783 4.830317 2.682355 3.137894 2.522862 1.488685 3.246142 3.013113 4.277249 4.442678 4.047695 3.872953 3.974516 3.377134 0.000000 6.663222 6.682804 7.110880 3.087699 3.524921 4.139061 1.699428 2.234548 2.908430 1.976157 2.280754 3.287447 3.562217 3.822162 3.844617 3.508709 3.371309 2.620296 0.988544 0.000000 6.992158 6.818510 7.547645 3.293574 4.968867 4.813990 3.089468 3.747955 2.963131 1.999800 3.566806 3.675205 5.057523 5.197119 4.267174 3.978295 3.897244 3.434934 0.963896 1.550590 0.000000 4.789378 5.446371 5.178296 3.152224 3.063967 4.455677 4.218564 3.527793 3.647503 4.105240 5.033107 3.142549 2.745453 1.772214 2.769774 3.259786 4.372832 4.187889 5.025449 4.634012 5.685951 0.000000 5.030659 5.580670 5.568762 2.462024 3.562673 3.787469 3.977451 3.487935 3.163811 3.663899 4.861605 2.925799 3.170713 2.271390 1.811796 2.360282 3.638686 3.609716 4.657217 4.302308 5.190504 0.977816 0.000000 5.171882 5.920829 5.524487 3.931812 3.784053 4.831486 5.006567 4.296847 4.499934 5.023961 5.777472 4.002358 3.387449 2.422158 3.299050 3.797924 4.905097 4.830028 5.968752 5.552586 6.599476 0.962397 1.550999 0.000000 2.710015 3.090937 3.082658 2.892091 3.199707 6.155357 4.726991 4.199244 2.493995 2.988438 5.542451 1.448307 3.672383 3.205908 3.844189 4.488722 5.652497 5.266731 4.055926 4.173404 4.865264 2.818609 3.060458 3.576578 0.000000 1.725349 2.184295 2.172356 3.442173 4.097493 6.954753 5.695691 5.180365 3.008192 3.661046 6.521444 2.020873 4.585906 4.059581 4.397155 5.161607 6.452077 6.145395 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4.683531 4.021659 2.838827 3.388618 5.517478 1.930429 3.144471 2.439695 3.489156 4.119650 5.330918 5.010671 4.499899 4.472231 5.320309 1.833082 2.279133 2.546750 0.979641 1.572063 0.000000 5.899564 6.125073 6.783375 2.190074 5.702168 3.597409 4.889810 4.894424 3.170545 3.734959 5.795453 3.651167 5.218955 4.496232 0.965641 1.575245 3.174184 3.716212 4.858695 4.773106 5.027929 3.437587 2.467055 3.811909 4.586017 4.934808 4.168241 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:4.7428,.3304,.1695;4.9123,1.2592,.3748;5.3981,.1051,-.5036;.1869,.8114,1.2777;-.1578,-1.2014,-2.57;-3.5609,-1.0704,1.6044;-2.6642,.1525,-1.22;-2.0074,-.5157,-1.541;.6206,1.4812,.6547;-.1193,1.88,.0654;-3.3986,.1379,-1.8467;1.2747,.9428,.0562;-.7763,-1.6409,-1.973;-.2476,-1.8462,-1.171;-.4906,-.3697,2.1071;-1.4713,-.3486,1.951;-3.0955,-.2365,1.4636;-3.027,-.138,.4871;-1.2297,2.4265,-.8375;-1.8222,1.6571,-1.0189;-1.7711,3.0666,-.3576;.7265,-2.0771,.3031;.3054,-1.6013,1.0505;.9418,-2.9617,.6226;2.1639,.0415,-.7508;3.0927,.1277,-.4371;1.8478,-.8323,-.4408;-.3553,-.3359,3.0626; 0.9363260 0.4491620 0.4378427 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= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.97D-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= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 2.71061475e-01 -3.32480366e-01 8.39595079e-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 0.002135855 -0.001179719 0.000205011 -0.000095885 0.003413886 0.001438042 -0.002322055 -0.000978309 -0.002862479 -0.001228700 0.000887489 -0.000240037 -0.003080688 0.000842113 -0.000790361 0.001937087 -0.003009376 0.000027536 0.000919920 0.000631048 0.000437876 -0.000009494 -0.000164535 0.000198483 -0.000278552 0.000337008 0.000373944 0.001303779 0.000825231 -0.002431198 -0.001117483 -0.001583358 0.002094657 0.001323544 0.000727757 0.002086624 -0.000043797 -0.001931197 0.000316689 0.002072103 0.001131624 -0.001954888 -0.000124410 -0.000762344 -0.001081341 0.000279816 0.000573932 -0.000556534 0.000984479 0.001607392 0.001856353 -0.002644794 -0.000463859 -0.000050170 -0.002078710 0.000772966 0.000546819 0.000336446 -0.001568150 0.000175638 0.000399402 0.001200696 0.002501704 -0.002500796 0.000783655 0.000141334 0.001661638 0.001780798 0.002038565 0.000943202 -0.001514285 -0.002202288 -0.002134749 -0.000828440 -0.000518660 -0.000273869 0.000294581 -0.000540066 0.001583976 -0.002708799 -0.000578360 0.002052737 0.000882197 -0.000632891 0.003413886 0.001452889 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.768176317964 -688.768177135510 -0.000000817546 -688.768177135817 -0.000000000306 -688.768177145636 -0.000000009820 -688.768177145916 -0.000000000280 -688.768177145932 -0.000000000015 -688.768177146 6 6.863534042076e+02 -2.819031372178e+03 8.416261740762e+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) PT11501.900S Tue Aug 1 12:18:08 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 -0.635221 0.324203 0.325407 0.464534 0.301570 0.326294 -0.780169 0.449877 -0.691246 0.526221 0.347736 0.517680 -0.685589 0.395384 -0.781173 0.468409 -0.745841 0.429373 -0.738560 0.444233 0.324115 -0.732111 0.385115 0.357767 -0.839657 0.488395 0.394703 0.358553 1.00000 -19.17467 -19.14147 -19.14117 -19.13779 -19.13602 -19.13492 -19.12931 -19.12887 -19.12818 -1.07973 -1.03460 -1.03234 -1.03082 -1.02530 -1.01931 -1.01372 -1.00821 -1.00613 -0.57638 -0.57089 -0.55439 -0.54948 -0.54745 -0.54210 -0.54019 -0.53812 -0.53558 -0.53401 -0.45082 -0.43640 -0.43036 -0.42534 -0.40852 -0.39956 -0.39624 -0.39108 -0.37719 -0.34541 -0.34058 -0.33691 -0.33603 -0.33425 -0.33033 -0.32917 -0.32748 -0.00009 0.02695 0.04222 0.04539 0.05698 0.07602 0.08236 0.09669 0.10258 0.10949 0.11597 0.12138 0.12963 0.13469 0.14087 0.14749 0.15006 0.15841 0.16281 0.16492 0.17411 0.18070 0.18874 0.19270 0.19981 0.20245 0.21205 0.21419 0.21855 0.22313 0.22793 0.24276 0.24728 0.26153 0.26354 0.26498 0.26704 0.27404 0.27938 0.28214 0.28654 0.29640 0.29828 0.30560 0.31142 0.32793 0.33123 0.34410 0.36348 0.38567 0.40191 0.42188 0.44401 0.45024 0.45744 0.48615 0.50496 0.50988 0.52584 0.52810 0.53158 0.53748 0.54867 0.55356 0.57393 0.58275 0.59351 0.60324 0.62232 0.62703 0.66216 0.66581 0.67763 0.68865 0.92098 0.93104 0.93799 0.95210 0.95609 0.96419 0.97064 0.97927 0.98991 0.99801 1.01363 1.01707 1.02419 1.03005 1.03937 1.05078 1.06044 1.06808 1.08103 1.08258 1.09477 1.10314 1.10460 1.10992 1.12946 1.13158 1.14233 1.20707 1.21167 1.22790 1.23424 1.26618 1.27658 1.28090 1.29446 1.30367 1.31563 1.32246 1.33811 1.34301 1.34992 1.35631 1.38070 1.40317 1.41202 1.41918 1.43389 1.44067 1.46246 1.47305 1.50128 1.51700 1.53769 1.55759 1.57238 1.58522 1.59289 1.60547 1.61308 1.63357 1.64594 1.65987 1.66157 1.69764 1.70987 1.74134 1.74640 1.76716 1.77599 1.80894 1.82033 1.87589 1.89901 1.96802 2.00540 2.02064 2.03377 2.04249 2.05077 2.05499 2.08587 2.15156 2.18718 2.23043 2.24658 2.28752 2.29539 2.33663 2.35305 2.37538 2.38261 2.42466 2.44526 2.53280 2.55857 2.56802 2.57138 2.57984 2.60581 2.63311 2.64928 2.68711 2.70463 2.70642 2.72249 2.75746 2.76196 2.81213 2.82484 2.83847 2.84789 2.88268 3.07437 3.08675 3.08892 3.09482 3.10190 3.11112 3.12035 3.12790 3.13573 3.14224 3.15844 3.16158 3.16514 3.17312 3.18941 3.20849 3.27559 3.28157 3.29073 3.29516 3.30109 3.30454 3.31679 3.32411 3.33176 3.35741 3.49950 3.66145 3.67492 3.67831 3.69509 3.71579 3.72197 3.73620 3.75267 3.85129 3.86843 3.88419 3.90311 3.90724 3.91309 3.92035 3.92996 3.93809 3.95091 4.96247 4.96792 4.99274 4.99467 5.00530 5.01276 5.02062 5.03742 5.13545 5.36948 5.37521 5.39624 5.40147 5.41038 5.43866 5.47388 5.48928 5.59024 5.63443 5.64853 5.65464 5.66194 5.66573 5.67249 5.71199 5.73460 5.76655 49.84447 49.86155 49.87549 49.89453 49.90686 49.91571 49.92653 49.94338 49.96355 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 -0.649754 0.326196 0.330300 0.470032 0.305639 0.327861 -0.757195 0.432863 -0.660391 0.525688 0.347902 0.508709 -0.697730 0.397877 -0.769038 0.452918 -0.745707 0.421675 -0.737078 0.431290 0.327093 -0.730067 0.386478 0.358424 -0.830012 0.473146 0.393672 0.359211 1.00000 3.96496111e-01 -2.47877283e-01 1.07297271e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0078 -0.6300 2.7272 2.9750 -10.5975 -45.6784 -46.4408 3.3005 -0.7594 -5.3959 23.6414 -11.4395 -12.2019 3.3005 -0.7594 -5.3959 122.8667 -2.7571 29.2225 4.3847 31.0213 -51.8557 -13.0659 -12.6559 30.1683 18.2003 -695.5301 -524.5172 -444.0845 270.1647 -84.7836 -80.3031 -38.8491 10.9540 -24.8422 -307.0530 -393.0286 -248.1181 -31.5153 -21.0455 8.6182 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.7681771 5.374E-9 3.265E-5 -4.9798493,-2.093084,7.0729334,-6.8459954,3.5137671,-12.4661824 C01 [X(H19O9)] 0.9773877 0.3956638 -0.5080218 -0.000020729 0.000023354 0.000007128 0.000004456 0.000005509 0.000000786 -0.000010327 -0.000016438 0.000007898 0.000020500 -0.000078653 -0.000018456 0.000000048 -0.000013757 0.000040178 0.000025878 0.000007415 -0.000049454 -0.000055030 -0.000076060 0.000034976 0.000041437 0.000033834 0.000010879 -0.000031089 0.000009060 0.000024684 -0.000013903 -0.000024823 0.000045657 0.000007543 -0.000017769 -0.000016158 -0.000030919 0.000013517 -0.000047274 -0.000040993 -0.000015511 -0.000107146 0.000001121 0.000031581 0.000055641 -0.000005185 0.000074835 -0.000039414 0.000004869 -0.000014102 -0.000004405 -0.000035266 0.000006344 0.000061829 0.000047547 0.000020112 -0.000020617 0.000016073 -0.000038795 0.000009121 0.000009993 0.000092552 -0.000031861 0.000001422 0.000015993 0.000001155 0.000050155 -0.000013448 0.000000766 0.000004724 0.000015067 -0.000001744 0.000006955 0.000002667 -0.000000062 -0.000011961 -0.000007162 0.000063624 0.000005356 0.000001263 -0.000019524 -0.000017560 -0.000014116 -0.000016766 0.000024887 -0.000022470 0.000008559 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:-1.033,2.7627,-3.7302;-1.1362,3.6463,-3.3534;-1.751,2.685,-4.3719;.9251,1.1809,.2546;-2.0315,-1.9396,-.4503;2.6164,-2.1017,2.269;-.5631,-1.6975,2.3287;-.8311,-1.9931,1.4223;.059,1.7031,.2993;-.4291,1.4206,1.1571;-.9736,-2.3122,2.95;-.503,1.4079,-.5211;-1.2101,-2.3874,-.2114;-.5279,-1.9873,-.794;2.1809,.2086,.1144;2.2568,-.3372,.9407;2.1478,-1.263,2.3617;1.1937,-1.5002,2.3983;-1.1643,.9494,2.4158;-.9845,-.02,2.4766;-.7671,1.3396,3.2051;.6852,-1.1366,-1.7841;1.3493,-.7166,-1.1969;1.1767,-1.5995,-2.4733;-1.2143,.8771,-1.7321;-1.1606,1.5359,-2.4612;-.6113,.1448,-1.9769;3.0318,.6466,-.0148; Gaussian 16 GINC-CIBELES02 LAMSABHI Optimization basicity/ CONF60 water EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.033,2.7627,-3.7302;-1.1362,3.6463,-3.3534;-1.751,2.685,-4.3719;.9251,1.1809,.2546;-2.0315,-1.9396,-.4503;2.6164,-2.1017,2.269;-.5631,-1.6975,2.3287;-.8311,-1.9931,1.4223;.059,1.7031,.2993;-.4291,1.4206,1.1571;-.9736,-2.3122,2.95;-.503,1.4079,-.5211;-1.2101,-2.3874,-.2114;-.5279,-1.9873,-.794;2.1809,.2087,.1144;2.2568,-.3372,.9407;2.1478,-1.263,2.3617;1.1937,-1.5002,2.3983;-1.1643,.9494,2.4158;-.9845,-.02,2.4766;-.7671,1.3396,3.2051;.6852,-1.1366,-1.7841;1.3493,-.7166,-1.1969;1.1767,-1.5995,-2.4733;-1.2143,.8771,-1.7321;-1.1606,1.5359,-2.4612;-.6113,.1448,-1.9769;3.0318,.6466,-.0148; Optimization basicity/ CONF60 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicity/water/CONF60/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 4 4 5 6 7 7 7 7 8 9 9 10 12 13 14 15 15 15 16 17 19 19 22 22 22 25 25 2 3 26 9 15 13 17 8 11 18 20 13 10 12 19 25 14 22 16 23 28 17 18 20 21 23 24 27 26 27 0.9662 0.9661 1.7697 1.0123 1.5944 0.9655 0.9652 0.9904 0.9655 1.7692 1.7359 1.7228 1.0266 1.0374 1.532 1.5014 0.9823 1.7819 0.9933 1.8075 0.9656 1.6994 0.9839 0.9879 0.966 0.981 0.9648 1.8331 0.9841 0.9796 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 3 8 8 8 11 11 18 4 4 10 5 5 8 4 4 4 16 16 23 6 6 16 10 10 20 14 14 14 23 23 24 12 12 26 22 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 15 15 15 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 27 3 26 26 11 18 20 18 20 20 10 12 12 8 14 14 16 23 28 23 28 28 16 18 18 20 21 21 23 24 27 24 27 27 26 27 27 25 104.6695 110.2772 111.5252 106.486 109.7542 107.4987 117.8953 117.2068 97.4672 107.556 106.3678 108.9554 108.3925 104.7831 108.4471 108.7899 90.7761 115.4235 110.9422 107.0453 122.7209 111.2201 105.3584 102.9818 105.3715 110.4788 105.7321 109.4348 120.9781 84.8764 106.7463 104.0307 128.3536 109.5777 100.0359 106.3668 158.68 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 9 7 9 9 13 15 7 7 15 1 9 7 9 9 13 15 7 7 15 1 4 8 10 12 14 16 18 20 23 26 4 8 10 12 14 16 18 20 23 26 15 13 19 25 22 17 17 19 22 25 15 13 19 25 22 17 17 19 22 25 5 4 5 7 6 5 1 3 1 28 5 4 5 7 6 5 1 3 1 28 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 173.0251 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.7538 178.0382 177.6534 179.1664 172.9232 171.9632 171.6731 174.0892 178.5727 178.6551 179.3649 179.469 185.357 184.5589 183.8858 176.5193 184.0956 194.6391 178.186 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2 2 3 3 11 11 18 18 20 20 8 8 11 11 20 20 8 8 11 11 18 18 10 10 10 12 12 12 4 4 12 12 4 4 10 10 5 5 5 8 8 8 4 4 23 23 28 28 4 4 4 16 16 16 28 28 28 14 23 24 12 26 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 22 22 22 25 25 25 25 25 25 13 13 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 15 15 15 15 15 15 19 19 19 19 25 25 25 25 22 22 22 22 22 22 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 27 27 27 27 27 12 27 12 27 5 14 5 14 5 14 6 16 6 16 6 16 10 21 10 21 10 21 16 23 28 16 23 28 20 21 20 21 26 27 26 27 23 24 27 23 24 27 6 18 6 18 6 18 14 24 27 14 24 27 14 24 27 25 25 25 22 22 -39.3112 -146.2423 -155.1729 97.896 89.0525 -158.5761 -141.4388 -29.0674 -38.1624 74.209 -68.4389 47.6537 55.2804 171.373 -178.8519 -62.7593 -52.9295 -168.7 -172.8488 71.3806 59.5276 -56.2429 -6.0885 105.4604 -127.948 -120.7219 -9.1731 117.4186 -37.5103 76.1649 76.7476 -169.5772 -101.8399 8.8789 143.7276 -105.5536 119.3084 -115.5801 16.5679 5.1165 130.228 -97.6241 157.3911 45.8372 61.508 -50.0459 -77.0805 171.3656 -73.3505 152.0158 12.8521 35.2262 -99.4075 121.4288 167.4389 32.8051 -106.3585 71.0173 -37.7626 -162.9647 20.6032 134.597 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00032 0.00037 0.00046 0.00080 0.00096 0.00122 0.00150 0.00217 0.00257 0.00273 0.00299 0.00363 0.00389 0.00497 0.00581 0.00602 0.00632 0.00687 0.00728 0.00786 0.00881 0.00944 0.00993 0.01033 0.01076 0.01113 0.01181 0.01243 0.01302 0.01334 0.01391 0.01427 0.01463 0.01481 0.01494 0.01575 0.01611 0.01734 0.01800 0.01850 0.01859 0.01951 0.02041 0.02194 0.02451 0.02559 0.03026 0.03238 0.03491 0.04370 0.04478 0.04921 0.05243 0.05510 0.05752 0.05925 0.06213 0.06624 0.08294 0.30721 0.33380 0.33932 0.41025 0.42457 0.43196 0.43780 0.45086 0.45637 0.46001 0.46146 0.52328 0.52398 0.52553 0.52579 0.52587 0.52608 0.52634 0.52814 Angle between quadratic step and forces= 69.27 degrees. 1 2 3 0.01329607 0.00011860 0.00000000 0.00006944 0.00001556 0.00001556 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 1.82579 1.82557 3.34424 1.91297 3.01294 1.82462 1.82402 1.87160 1.82460 3.34333 3.28044 3.25568 1.93993 1.96031 2.89500 2.83725 1.85624 3.36740 1.87704 3.41564 1.82480 3.21147 1.85925 1.86679 1.82541 1.85379 1.82325 3.46402 1.85961 1.85125 1.82683 1.92470 1.94648 1.85853 1.91557 1.87621 2.05766 2.04564 1.70112 1.87721 1.85647 1.90163 1.89181 1.82881 1.89276 1.89874 1.58434 2.01452 1.93631 1.86829 2.14188 1.94116 1.83885 1.79737 1.83908 1.92822 1.84537 1.91000 2.11147 1.48137 1.86308 1.81568 2.24019 1.91249 1.74595 1.85645 2.76949 3.01986 3.05003 3.10735 3.10064 3.12704 3.01808 3.00132 2.99626 3.03843 3.11668 3.11812 3.13051 3.13233 3.23509 3.22116 3.20941 3.08084 3.21307 3.39709 3.10993 -0.68611 -2.55241 -2.70828 1.70861 1.55426 -2.76768 -2.46857 -0.50732 -0.66606 1.29519 -1.19448 0.83171 0.96482 2.99102 -3.12155 -1.09536 -0.92379 -2.94437 -3.01678 1.24583 1.03895 -0.98162 -0.10626 1.84063 -2.23311 -2.10699 -0.16010 2.04934 -0.65468 1.32933 1.33950 -2.95968 -1.77744 0.15497 2.50852 -1.84226 2.08232 -2.01725 0.28916 0.08930 2.27291 -1.70386 2.74699 0.80001 1.07352 -0.87347 -1.34531 2.99089 -1.28021 2.65318 0.22431 0.61481 -1.73499 2.11933 2.92236 0.57256 -1.85631 1.23949 -0.65908 -2.84427 0.35959 2.34916 0.00000 -0.00000 0.00000 0.00004 -0.00002 -0.00001 0.00001 -0.00000 -0.00000 0.00004 0.00005 0.00003 0.00002 0.00002 -0.00003 -0.00003 -0.00000 0.00002 0.00000 -0.00002 0.00001 -0.00000 -0.00001 -0.00004 0.00001 -0.00000 0.00000 0.00001 0.00002 0.00002 0.00001 0.00002 -0.00002 -0.00000 -0.00001 -0.00000 0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00003 -0.00005 -0.00002 -0.00001 0.00003 -0.00000 -0.00000 0.00001 -0.00004 0.00001 0.00000 -0.00003 0.00001 0.00002 0.00002 0.00001 -0.00004 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00002 0.00002 -0.00001 0.00002 0.00000 -0.00000 0.00000 0.00002 -0.00001 0.00002 0.00001 -0.00003 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00004 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00064 0.00031 -0.00203 -0.00003 0.00005 -0.00024 -0.00002 0.00313 0.00474 0.00249 -0.00007 -0.00011 -0.00000 0.00014 -0.00020 0.00161 0.00008 -0.00061 0.00001 0.00036 -0.00023 -0.00054 0.00002 -0.00011 -0.00006 0.00706 0.00013 -0.00037 0.00020 0.00215 -0.00103 -0.00054 -0.00038 -0.00552 0.00441 0.00799 -0.00720 0.00025 0.00075 0.00150 -0.00322 0.00032 -0.00237 -0.00263 -0.00076 0.00350 -0.00196 0.00009 0.00123 -0.00670 -0.00007 0.00234 -0.00016 -0.00041 0.00029 0.00275 0.00350 -0.02040 0.00049 0.00361 0.00824 0.00061 0.00078 -0.00037 -0.00409 0.00183 0.00387 0.00214 0.00141 0.00093 -0.00042 0.00136 -0.00395 -0.00202 0.00066 0.00244 0.00312 -0.00075 0.00054 -0.00346 -0.00214 -0.00110 -0.00019 0.00168 0.00180 0.00641 0.00530 0.00535 0.00425 0.01751 0.01549 0.02255 0.02052 0.01325 0.01123 -0.00653 -0.01260 -0.00443 -0.01050 0.00237 -0.00370 0.01175 0.01237 0.01286 0.01348 0.00741 0.00803 0.00932 0.00700 0.00979 0.00666 0.00435 0.00713 -0.00955 -0.00965 -0.00727 -0.00737 -0.00491 -0.00487 -0.00650 -0.00646 -0.02576 -0.01975 -0.02325 -0.02224 -0.01623 -0.01973 -0.00516 -0.00382 -0.00289 -0.00155 -0.00240 -0.00107 0.01739 0.01137 -0.00316 0.01395 0.00793 -0.00660 0.01332 0.00729 -0.00724 -0.00055 0.00142 -0.01060 0.00094 0.00179 -0.00002 -0.00001 -0.00064 0.00031 -0.00203 -0.00003 0.00005 -0.00024 -0.00002 0.00313 0.00475 0.00250 -0.00007 -0.00012 -0.00000 0.00013 -0.00021 0.00161 0.00008 -0.00060 0.00001 0.00036 -0.00023 -0.00053 0.00002 -0.00010 -0.00006 0.00707 0.00013 -0.00037 0.00020 0.00215 -0.00103 -0.00052 -0.00043 -0.00552 0.00442 0.00798 -0.00720 0.00026 0.00076 0.00148 -0.00319 0.00031 -0.00242 -0.00263 -0.00076 0.00349 -0.00197 0.00010 0.00123 -0.00670 -0.00006 0.00233 -0.00018 -0.00040 0.00031 0.00272 0.00353 -0.02039 0.00046 0.00361 0.00818 0.00062 0.00078 -0.00037 -0.00407 0.00184 0.00386 0.00211 0.00138 0.00090 -0.00044 0.00134 -0.00397 -0.00202 0.00066 0.00244 0.00309 -0.00075 0.00053 -0.00342 -0.00213 -0.00110 -0.00019 0.00171 0.00180 0.00641 0.00530 0.00535 0.00424 0.01752 0.01550 0.02254 0.02051 0.01323 0.01120 -0.00652 -0.01260 -0.00443 -0.01050 0.00236 -0.00371 0.01172 0.01235 0.01286 0.01349 0.00742 0.00804 0.00930 0.00699 0.00978 0.00666 0.00434 0.00714 -0.00955 -0.00965 -0.00728 -0.00738 -0.00492 -0.00487 -0.00650 -0.00645 -0.02577 -0.01977 -0.02324 -0.02226 -0.01626 -0.01972 -0.00516 -0.00383 -0.00289 -0.00155 -0.00241 -0.00107 0.01739 0.01137 -0.00317 0.01394 0.00793 -0.00661 0.01331 0.00729 -0.00725 -0.00056 0.00144 -0.01066 0.00091 0.00178 1.82577 1.82556 3.34360 1.91328 3.01091 1.82459 1.82407 1.87136 1.82458 3.34646 3.28519 3.25818 1.93986 1.96019 2.89499 2.83738 1.85603 3.36901 1.87712 3.41504 1.82481 3.21183 1.85902 1.86625 1.82543 1.85369 1.82319 3.47109 1.85974 1.85088 1.82703 1.92685 1.94545 1.85801 1.91514 1.87069 2.06208 2.05363 1.69392 1.87746 1.85723 1.90311 1.88861 1.82912 1.89034 1.89611 1.58358 2.01801 1.93433 1.86839 2.14311 1.93446 1.83879 1.79970 1.83890 1.92782 1.84568 1.91272 2.11500 1.46098 1.86353 1.81929 2.24837 1.91311 1.74673 1.85608 2.76541 3.02170 3.05389 3.10946 3.10202 3.12794 3.01764 3.00267 2.99229 3.03641 3.11734 3.12056 3.13360 3.13157 3.23562 3.21774 3.20728 3.07975 3.21289 3.39880 3.11173 -0.67970 -2.54711 -2.70292 1.71285 1.57178 -2.75218 -2.44603 -0.48681 -0.65283 1.30640 -1.20101 0.81912 0.96040 2.98052 -3.11919 -1.09907 -0.91207 -2.93202 -3.00392 1.25931 1.04637 -0.97358 -0.09696 1.84762 -2.22333 -2.10033 -0.15576 2.05648 -0.66423 1.31967 1.33222 -2.96707 -1.78236 0.15010 2.50202 -1.84871 2.05655 -2.03702 0.26593 0.06704 2.25665 -1.72358 2.74183 0.79618 1.07063 -0.87501 -1.34771 2.98982 -1.26282 2.66454 0.22114 0.62876 -1.72706 2.11272 2.93567 0.57985 -1.86355 1.23893 -0.65764 -2.85493 0.36050 2.35094 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000016 0.088192 0.013344 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.211706e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 602.2960793985 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) -0.0247190119 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.966165 0.000000 0.966051 1.529531 0.000000 4.713286 4.831625 5.552282 0.000000 5.819490 6.358593 6.069936 4.356063 0.000000 8.542339 8.873165 9.278363 4.206421 5.387396 0.000000 7.538262 7.821206 8.094162 3.847306 3.152410 3.205696 0.000000 7.014749 7.396140 7.503513 3.810754 2.224893 3.551700 0.990406 0.000000 4.307227 4.306551 5.104881 1.012302 4.266301 4.989689 4.008745 3.964290 0.000000 5.104080 5.079162 5.823672 1.644844 4.054849 4.787282 3.333649 3.447486 1.026566 0.000000 8.389466 8.675392 8.898618 4.803272 3.580440 3.660094 0.965536 1.567134 4.920903 4.176683 0.000000 3.523503 3.665159 4.244635 1.640947 3.680553 5.461951 4.215261 3.930756 1.037353 1.679813 5.109644 0.000000 6.239936 6.803161 6.582618 4.184357 0.965545 4.569102 2.710561 1.722830 4.313237 4.121107 3.171122 3.872971 0.000000 5.607017 6.217527 6.010566 3.639796 1.543099 4.391165 3.136390 2.236962 3.893455 3.928103 3.784387 3.406194 0.982278 0.000000 5.624317 5.903012 6.458951 1.594379 4.762144 3.189055 4.008322 3.953592 2.601928 3.060710 4.934197 3.007568 4.283071 3.603489 0.000000 6.499996 6.769047 7.308879 2.132808 4.784581 2.237679 3.424773 3.536876 3.066698 3.217220 4.286404 3.577563 4.189338 3.672479 0.993288 0.000000 7.964617 8.218745 8.725134 3.450708 5.082492 0.965230 2.745747 3.207788 4.173058 3.910628 3.345182 4.740350 4.377346 4.200349 2.686514 1.699438 0.000000 7.790319 8.062038 8.486567 3.443212 4.325402 1.550073 1.769213 2.301191 3.994322 3.564402 2.379244 4.456284 3.657324 3.659515 3.018471 2.146465 0.983874 0.000000 6.409244 6.368421 7.030511 3.014913 4.160825 4.860599 2.715764 3.123552 2.558146 1.531966 3.310615 3.045075 4.247218 4.396832 4.127462 3.941505 3.983496 3.400212 0.000000 6.802283 6.888680 7.403135 3.166399 3.653438 4.164574 1.735933 2.242385 2.966322 2.031037 2.340591 3.355139 3.589044 3.843947 3.956357 3.600837 3.371937 2.634738 0.987862 0.000000 7.084870 6.962134 7.758161 3.405035 5.070835 4.916029 3.167569 3.780127 3.042806 2.077375 3.666508 3.736188 5.075393 5.207544 4.418469 4.133195 3.997708 3.544038 0.965968 1.557700 0.000000 4.684466 5.353178 5.218829 3.095922 3.131113 4.592248 4.334516 3.648751 3.577248 4.053525 5.152126 3.079196 2.762170 1.781950 2.766073 3.245599 4.398049 4.228818 5.040928 4.710456 5.756125 0.000000 4.919157 5.464659 5.591292 2.426334 3.671895 3.941674 4.129115 3.639210 3.123806 3.642923 5.013793 2.898443 3.211432 2.302380 1.807479 2.353085 3.687787 3.682873 4.705853 4.407570 5.299497 0.980984 0.000000 5.048852 5.800183 5.525604 3.903253 3.807978 4.981448 5.108452 4.400221 4.454630 4.987862 5.877369 3.959397 3.381362 2.424059 3.312690 3.796831 4.943051 4.872639 5.990030 5.627401 6.682909 0.964820 1.561612 0.000000 2.753304 3.209831 3.244168 2.935342 3.200733 6.289427 4.852159 4.281967 2.535805 3.042923 5.670248 1.501409 3.601330 3.091252 3.922191 4.546126 5.713422 5.339504 4.148835 4.309458 4.979013 2.768686 3.065618 3.521279 0.000000 1.769693 2.291376 2.306430 3.442632 4.108658 7.062105 5.809934 5.257727 3.022526 3.693243 6.642539 2.052505 4.522852 3.948753 4.422773 5.173063 6.483815 6.194774 4.912062 5.180136 5.683344 3.317828 3.601636 3.910751 0.984065 0.000000 3.178846 3.798747 3.672450 2.900655 2.948264 5.787360 4.683531 4.021659 2.838827 3.388618 5.517478 1.930429 3.144471 2.439695 3.489156 4.119650 5.330918 5.010671 4.499899 4.472231 5.320309 1.833082 2.279133 2.546750 0.979641 1.572063 0.000000 5.899564 6.125073 6.783375 2.190074 5.702168 3.597409 4.889810 4.894424 3.170545 3.734959 5.795453 3.651167 5.218955 4.496232 0.965641 1.575245 3.174184 3.716212 4.858695 4.773106 5.027929 3.437587 2.467055 3.811909 4.586017 4.934808 4.168241 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:4.7428,.3304,.1695;4.9123,1.2592,.3748;5.3981,.1051,-.5036;.1869,.8114,1.2777;-.1578,-1.2014,-2.57;-3.5609,-1.0704,1.6044;-2.6642,.1525,-1.22;-2.0074,-.5157,-1.541;.6206,1.4812,.6547;-.1193,1.88,.0654;-3.3986,.1379,-1.8467;1.2747,.9428,.0562;-.7763,-1.6409,-1.973;-.2476,-1.8462,-1.171;-.4906,-.3697,2.1071;-1.4713,-.3486,1.951;-3.0955,-.2365,1.4636;-3.027,-.138,.4871;-1.2297,2.4265,-.8375;-1.8222,1.6571,-1.0189;-1.7711,3.0666,-.3576;.7265,-2.0771,.3031;.3054,-1.6013,1.0505;.9418,-2.9617,.6226;2.1639,.0415,-.7508;3.0927,.1277,-.4371;1.8478,-.8323,-.4408;-.3553,-.3359,3.0626; 0.9363260 0.4491620 0.4378427 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= 1.97D-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= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.768177145927 -688.768177146 1 6.863534027309e+02 -2.819031382971e+03 8.416261863454e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8562 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818871. 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= 3.71D+01 9.96D-01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.38D-14 1.15D-09 XBig12= 1.11D+00 1.37D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.00D-02 1.15D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.83D-05 4.58D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 5.38D-08 2.63D-05. 49 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 5.26D-11 6.44D-07. 4 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 3.33D-14 2.03D-08. 1 vectors produced by pass 7 Test12= 1.38D-14 1.15D-09 XBig12= 3.64D-17 1.19D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 474 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 99.516 -2.043 93.661 -0.146 -0.826 94.095 91.830 -1.477 87.963 -0.465 -0.604 88.289 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4574.200S Tue Aug 1 12:27:44 2023 -19.17467 -19.14147 -19.14117 -19.13779 -19.13602 -19.13492 -19.12931 -19.12887 -19.12818 -1.07973 -1.03460 -1.03234 -1.03082 -1.02530 -1.01931 -1.01372 -1.00821 -1.00613 -0.57638 -0.57089 -0.55439 -0.54948 -0.54745 -0.54210 -0.54019 -0.53812 -0.53558 -0.53401 -0.45082 -0.43640 -0.43036 -0.42534 -0.40852 -0.39956 -0.39624 -0.39108 -0.37719 -0.34541 -0.34058 -0.33691 -0.33603 -0.33425 -0.33033 -0.32917 -0.32748 -0.00009 0.02695 0.04222 0.04539 0.05698 0.07602 0.08236 0.09669 0.10258 0.10949 0.11597 0.12138 0.12963 0.13469 0.14087 0.14749 0.15006 0.15841 0.16281 0.16492 0.17411 0.18070 0.18874 0.19270 0.19981 0.20245 0.21205 0.21419 0.21855 0.22313 0.22793 0.24276 0.24728 0.26153 0.26354 0.26498 0.26704 0.27404 0.27938 0.28214 0.28654 0.29640 0.29828 0.30560 0.31142 0.32793 0.33123 0.34410 0.36348 0.38567 0.40191 0.42188 0.44401 0.45024 0.45744 0.48615 0.50496 0.50988 0.52584 0.52810 0.53158 0.53748 0.54867 0.55356 0.57393 0.58275 0.59351 0.60324 0.62232 0.62703 0.66216 0.66581 0.67763 0.68865 0.92098 0.93104 0.93799 0.95210 0.95609 0.96419 0.97064 0.97927 0.98991 0.99801 1.01363 1.01707 1.02419 1.03005 1.03937 1.05078 1.06044 1.06808 1.08103 1.08258 1.09477 1.10314 1.10460 1.10992 1.12946 1.13158 1.14233 1.20707 1.21167 1.22790 1.23424 1.26618 1.27658 1.28090 1.29446 1.30367 1.31563 1.32246 1.33811 1.34301 1.34992 1.35631 1.38070 1.40317 1.41202 1.41918 1.43389 1.44067 1.46246 1.47305 1.50128 1.51700 1.53769 1.55759 1.57238 1.58522 1.59289 1.60547 1.61308 1.63357 1.64594 1.65987 1.66157 1.69764 1.70987 1.74134 1.74640 1.76716 1.77599 1.80894 1.82033 1.87589 1.89901 1.96802 2.00540 2.02064 2.03377 2.04249 2.05077 2.05499 2.08587 2.15156 2.18718 2.23043 2.24658 2.28752 2.29539 2.33663 2.35305 2.37538 2.38261 2.42466 2.44526 2.53280 2.55857 2.56802 2.57138 2.57984 2.60581 2.63311 2.64928 2.68711 2.70463 2.70642 2.72249 2.75746 2.76196 2.81213 2.82484 2.83847 2.84789 2.88268 3.07437 3.08675 3.08892 3.09482 3.10190 3.11112 3.12035 3.12790 3.13573 3.14224 3.15844 3.16158 3.16514 3.17312 3.18941 3.20849 3.27559 3.28157 3.29073 3.29516 3.30109 3.30454 3.31679 3.32411 3.33177 3.35741 3.49950 3.66145 3.67492 3.67831 3.69509 3.71579 3.72197 3.73620 3.75267 3.85129 3.86843 3.88419 3.90311 3.90724 3.91309 3.92035 3.92996 3.93809 3.95091 4.96247 4.96792 4.99274 4.99467 5.00530 5.01276 5.02062 5.03742 5.13545 5.36948 5.37521 5.39624 5.40147 5.41038 5.43866 5.47388 5.48928 5.59024 5.63443 5.64853 5.65464 5.66194 5.66573 5.67249 5.71199 5.73460 5.76655 49.84447 49.86155 49.87549 49.89453 49.90686 49.91571 49.92653 49.94338 49.96355 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 -0.649754 0.326196 0.330300 0.470032 0.305639 0.327861 -0.757195 0.432863 -0.660391 0.525688 0.347902 0.508709 -0.697730 0.397877 -0.769038 0.452918 -0.745707 0.421675 -0.737078 0.431290 0.327093 -0.730067 0.386478 0.358424 -0.830012 0.473146 0.393672 0.359211 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 0.006742 0.023570 0.844038 0.005785 0.043091 0.003829 0.021305 0.014834 0.036806 1.00000 3.96496032e-01 -2.47877298e-01 1.07297272e+00 9.95156585e+01 -2.04318403e+00 9.36606136e+01 -1.45565706e-01 -8.26279271e-01 9.40951917e+01 -12.7199 -5.4966 -0.0012 0.0004 0.0009 7.1461 18.9314 30.4966 35.3164 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.8905 29.8686 35.2078 38.0156 46.6022 62.6595 70.8263 84.9959 94.4063 119.8968 151.1967 168.8926 183.2408 201.4177 205.0773 210.0046 228.8259 236.5752 255.5059 271.2141 275.3373 283.9673 292.2394 301.4892 306.7911 311.0127 319.3256 331.6868 351.1149 361.2329 412.7112 419.5335 439.5360 456.0703 488.4715 523.9663 559.4850 641.8727 712.8096 741.8113 751.5436 761.6785 770.5350 834.9492 857.8006 911.3351 946.4539 1050.4010 1373.1731 1594.0538 1594.7650 1598.1645 1613.1498 1616.9693 1621.1188 1627.3418 1636.9340 1712.3455 1749.0745 2384.9710 2619.6878 2905.5397 3221.6816 3265.1652 3345.7941 3413.8710 3433.6320 3447.3283 3481.2512 3530.6009 3778.6298 3818.2629 3824.5338 3825.1885 3825.9395 3828.5712 3836.3670 3857.1229 5.1742 5.0835 5.2238 5.1898 5.6106 6.1207 5.3316 6.5895 6.4279 6.2459 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -688.7681771 9.089E-10 3.265E-5 0.2312539 0.2543987 -688.5137785 -688.5128343 -688.5899449 -4.979849,-2.0930833,7.0729323,-6.8459952,3.5137669,-12.4661823 C01 [X(H19O9)] 0.9773877 0.3956638 -0.5080217 -0.6941467 -0.1063317 0.0820954 -0.0911738 -0.8126616 0.1554667 0.0654332 0.1433756 -0.9304347 0.3917613 0.0738345 -0.0172792 0.0413486 0.3324431 -0.0165827 -0.0271239 0.0109455 0.410382 0.3580857 0.0307788 -0.0600248 0.056631 0.371386 0.0308931 -0.0438302 0.0017827 0.4062146 1.2147344 -0.484648 -0.0420428 -0.4597377 0.6849501 0.029535 -0.0479773 0.0285977 0.3437458 0.3708393 0.027872 0.0006022 0.0657969 0.3696234 0.0568144 -0.0415423 0.0658634 0.3610343 0.3950535 -0.0358247 0.0141889 0.0219742 0.2810391 -0.0086972 0.0117305 -0.0041492 0.4281188 -1.0476503 0.1041873 -0.1010335 0.0982161 -0.9849977 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0.000005353 0.000001244 -0.000019509 -0.000017584 -0.000014097 -0.000016763 0.000024882 -0.000022474 0.000008560 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:-1.033,2.7627,-3.7302;-1.1362,3.6463,-3.3534;-1.751,2.685,-4.3719;.9251,1.1809,.2546;-2.0315,-1.9396,-.4503;2.6164,-2.1017,2.269;-.5631,-1.6975,2.3287;-.8311,-1.9931,1.4223;.059,1.7031,.2993;-.4291,1.4206,1.1571;-.9736,-2.3122,2.95;-.503,1.4079,-.5211;-1.2101,-2.3874,-.2114;-.5279,-1.9873,-.794;2.1809,.2086,.1144;2.2568,-.3372,.9407;2.1478,-1.263,2.3617;1.1937,-1.5002,2.3983;-1.1643,.9494,2.4158;-.9845,-.02,2.4766;-.7671,1.3396,3.2051;.6852,-1.1366,-1.7841;1.3493,-.7166,-1.1969;1.1767,-1.5995,-2.4733;-1.2143,.8771,-1.7321;-1.1606,1.5359,-2.4612;-.6113,.1448,-1.9769;3.0318,.6466,-.0148; Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.033,2.7627,-3.7302;-1.1362,3.6463,-3.3534;-1.751,2.685,-4.3719;.9251,1.1809,.2546;-2.0315,-1.9396,-.4503;2.6164,-2.1017,2.269;-.5631,-1.6975,2.3287;-.8311,-1.9931,1.4223;.059,1.7031,.2993;-.4291,1.4206,1.1571;-.9736,-2.3122,2.95;-.503,1.4079,-.5211;-1.2101,-2.3874,-.2114;-.5279,-1.9873,-.794;2.1809,.2087,.1144;2.2568,-.3372,.9407;2.1478,-1.263,2.3617;1.1937,-1.5002,2.3983;-1.1643,.9494,2.4158;-.9845,-.02,2.4766;-.7671,1.3396,3.2051;.6852,-1.1366,-1.7841;1.3493,-.7166,-1.1969;1.1767,-1.5995,-2.4733;-1.2143,.8771,-1.7321;-1.1606,1.5359,-2.4612;-.6113,.1448,-1.9769;3.0318,.6466,-.0148; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF60 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 602.2960793985 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) -0.0247190119 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.966165 0.000000 0.966051 1.529531 0.000000 4.713286 4.831625 5.552282 0.000000 5.819490 6.358593 6.069936 4.356063 0.000000 8.542339 8.873165 9.278363 4.206421 5.387396 0.000000 7.538262 7.821206 8.094162 3.847306 3.152410 3.205696 0.000000 7.014749 7.396140 7.503513 3.810754 2.224893 3.551700 0.990406 0.000000 4.307227 4.306551 5.104881 1.012302 4.266301 4.989689 4.008745 3.964290 0.000000 5.104080 5.079162 5.823672 1.644844 4.054849 4.787282 3.333649 3.447486 1.026566 0.000000 8.389466 8.675392 8.898618 4.803272 3.580440 3.660094 0.965536 1.567134 4.920903 4.176683 0.000000 3.523503 3.665159 4.244635 1.640947 3.680553 5.461951 4.215261 3.930756 1.037353 1.679813 5.109644 0.000000 6.239936 6.803161 6.582618 4.184357 0.965545 4.569102 2.710561 1.722830 4.313237 4.121107 3.171122 3.872971 0.000000 5.607017 6.217527 6.010566 3.639796 1.543099 4.391165 3.136390 2.236962 3.893455 3.928103 3.784387 3.406194 0.982278 0.000000 5.624317 5.903012 6.458951 1.594379 4.762144 3.189055 4.008322 3.953592 2.601928 3.060710 4.934197 3.007568 4.283071 3.603489 0.000000 6.499996 6.769047 7.308879 2.132808 4.784581 2.237679 3.424773 3.536876 3.066698 3.217220 4.286404 3.577563 4.189338 3.672479 0.993288 0.000000 7.964617 8.218745 8.725134 3.450708 5.082492 0.965230 2.745747 3.207788 4.173058 3.910628 3.345182 4.740350 4.377346 4.200349 2.686514 1.699438 0.000000 7.790319 8.062038 8.486567 3.443212 4.325402 1.550073 1.769213 2.301191 3.994322 3.564402 2.379244 4.456284 3.657324 3.659515 3.018471 2.146465 0.983874 0.000000 6.409244 6.368421 7.030511 3.014913 4.160825 4.860599 2.715764 3.123552 2.558146 1.531966 3.310615 3.045075 4.247218 4.396832 4.127462 3.941505 3.983496 3.400212 0.000000 6.802283 6.888680 7.403135 3.166399 3.653438 4.164574 1.735933 2.242385 2.966322 2.031037 2.340591 3.355139 3.589044 3.843947 3.956357 3.600837 3.371937 2.634738 0.987862 0.000000 7.084870 6.962134 7.758161 3.405035 5.070835 4.916029 3.167569 3.780127 3.042806 2.077375 3.666508 3.736188 5.075393 5.207544 4.418469 4.133195 3.997708 3.544038 0.965968 1.557700 0.000000 4.684466 5.353178 5.218829 3.095922 3.131113 4.592248 4.334516 3.648751 3.577248 4.053525 5.152126 3.079196 2.762170 1.781950 2.766073 3.245599 4.398049 4.228818 5.040928 4.710456 5.756125 0.000000 4.919157 5.464659 5.591292 2.426334 3.671895 3.941674 4.129115 3.639210 3.123806 3.642923 5.013793 2.898443 3.211432 2.302380 1.807479 2.353085 3.687787 3.682873 4.705853 4.407570 5.299497 0.980984 0.000000 5.048852 5.800183 5.525604 3.903253 3.807978 4.981448 5.108452 4.400221 4.454630 4.987862 5.877369 3.959397 3.381362 2.424059 3.312690 3.796831 4.943051 4.872639 5.990030 5.627401 6.682909 0.964820 1.561612 0.000000 2.753304 3.209831 3.244168 2.935342 3.200733 6.289427 4.852159 4.281967 2.535805 3.042923 5.670248 1.501409 3.601330 3.091252 3.922191 4.546126 5.713422 5.339504 4.148835 4.309458 4.979013 2.768686 3.065618 3.521279 0.000000 1.769693 2.291376 2.306430 3.442632 4.108658 7.062105 5.809934 5.257727 3.022526 3.693243 6.642539 2.052505 4.522852 3.948753 4.422773 5.173063 6.483815 6.194774 4.912062 5.180136 5.683344 3.317828 3.601636 3.910751 0.984065 0.000000 3.178846 3.798747 3.672450 2.900655 2.948264 5.787360 4.683531 4.021659 2.838827 3.388618 5.517478 1.930429 3.144471 2.439695 3.489156 4.119650 5.330918 5.010671 4.499899 4.472231 5.320309 1.833082 2.279133 2.546750 0.979641 1.572063 0.000000 5.899564 6.125073 6.783375 2.190074 5.702168 3.597409 4.889810 4.894424 3.170545 3.734959 5.795453 3.651167 5.218955 4.496232 0.965641 1.575245 3.174184 3.716212 4.858695 4.773106 5.027929 3.437587 2.467055 3.811909 4.586017 4.934808 4.168241 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:4.7428,.3304,.1695;4.9123,1.2592,.3748;5.3981,.1051,-.5036;.1869,.8114,1.2777;-.1578,-1.2014,-2.57;-3.5609,-1.0704,1.6044;-2.6642,.1525,-1.22;-2.0074,-.5157,-1.541;.6206,1.4812,.6547;-.1193,1.88,.0654;-3.3986,.1379,-1.8467;1.2747,.9428,.0562;-.7763,-1.6409,-1.973;-.2476,-1.8462,-1.171;-.4906,-.3697,2.1071;-1.4713,-.3486,1.951;-3.0955,-.2365,1.4636;-3.027,-.138,.4871;-1.2297,2.4265,-.8375;-1.8222,1.6571,-1.0189;-1.7711,3.0666,-.3576;.7265,-2.0771,.3031;.3054,-1.6013,1.0505;.9418,-2.9617,.6226;2.1639,.0415,-.7508;3.0927,.1277,-.4371;1.8478,-.8323,-.4408;-.3553,-.3359,3.0626; 0.9363260 0.4491620 0.4378427 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= 1.97D-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= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.768177145923 -688.768177146 1 6.863534046765e+02 -2.819031383471e+03 8.416261849003e+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. PT84.400S Tue Aug 1 12:27:55 2023 -19.17467 -19.14147 -19.14117 -19.13779 -19.13602 -19.13492 -19.12931 -19.12887 -19.12818 -1.07973 -1.03460 -1.03234 -1.03082 -1.02530 -1.01931 -1.01372 -1.00821 -1.00613 -0.57638 -0.57089 -0.55439 -0.54948 -0.54745 -0.54210 -0.54019 -0.53812 -0.53558 -0.53401 -0.45082 -0.43640 -0.43036 -0.42534 -0.40852 -0.39956 -0.39624 -0.39108 -0.37719 -0.34541 -0.34058 -0.33691 -0.33603 -0.33425 -0.33033 -0.32917 -0.32748 -0.00009 0.02695 0.04222 0.04539 0.05698 0.07602 0.08236 0.09669 0.10258 0.10949 0.11597 0.12138 0.12963 0.13469 0.14087 0.14749 0.15006 0.15841 0.16281 0.16492 0.17411 0.18070 0.18874 0.19270 0.19981 0.20245 0.21205 0.21419 0.21855 0.22313 0.22793 0.24276 0.24728 0.26153 0.26354 0.26498 0.26704 0.27404 0.27938 0.28214 0.28654 0.29640 0.29828 0.30560 0.31142 0.32793 0.33123 0.34410 0.36348 0.38567 0.40191 0.42188 0.44401 0.45024 0.45744 0.48615 0.50496 0.50988 0.52584 0.52810 0.53158 0.53748 0.54867 0.55356 0.57393 0.58275 0.59351 0.60324 0.62232 0.62703 0.66216 0.66581 0.67763 0.68865 0.92098 0.93104 0.93799 0.95210 0.95609 0.96419 0.97064 0.97927 0.98991 0.99801 1.01363 1.01707 1.02419 1.03005 1.03937 1.05078 1.06044 1.06808 1.08103 1.08258 1.09477 1.10314 1.10460 1.10992 1.12946 1.13158 1.14233 1.20707 1.21167 1.22790 1.23424 1.26618 1.27658 1.28090 1.29446 1.30367 1.31563 1.32246 1.33811 1.34301 1.34992 1.35631 1.38070 1.40317 1.41202 1.41918 1.43389 1.44067 1.46246 1.47305 1.50128 1.51700 1.53769 1.55759 1.57238 1.58522 1.59289 1.60547 1.61308 1.63357 1.64594 1.65987 1.66157 1.69764 1.70987 1.74134 1.74640 1.76716 1.77599 1.80894 1.82033 1.87589 1.89901 1.96802 2.00540 2.02064 2.03377 2.04249 2.05077 2.05499 2.08587 2.15156 2.18718 2.23043 2.24658 2.28752 2.29539 2.33663 2.35305 2.37538 2.38261 2.42466 2.44526 2.53280 2.55857 2.56802 2.57138 2.57984 2.60581 2.63311 2.64928 2.68711 2.70463 2.70642 2.72249 2.75746 2.76196 2.81213 2.82484 2.83847 2.84789 2.88268 3.07437 3.08675 3.08892 3.09482 3.10190 3.11112 3.12035 3.12790 3.13573 3.14224 3.15844 3.16158 3.16514 3.17312 3.18941 3.20849 3.27559 3.28157 3.29073 3.29516 3.30109 3.30454 3.31679 3.32411 3.33176 3.35741 3.49950 3.66145 3.67492 3.67831 3.69509 3.71579 3.72197 3.73620 3.75267 3.85129 3.86843 3.88419 3.90311 3.90724 3.91309 3.92035 3.92996 3.93809 3.95091 4.96247 4.96792 4.99274 4.99467 5.00530 5.01276 5.02062 5.03742 5.13545 5.36948 5.37521 5.39624 5.40147 5.41038 5.43866 5.47388 5.48928 5.59024 5.63443 5.64853 5.65464 5.66194 5.66573 5.67249 5.71199 5.73460 5.76655 49.84447 49.86155 49.87549 49.89453 49.90686 49.91571 49.92653 49.94338 49.96355 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 -0.649754 0.326196 0.330300 0.470032 0.305639 0.327861 -0.757195 0.432863 -0.660391 0.525688 0.347902 0.508709 -0.697730 0.397877 -0.769038 0.452918 -0.745707 0.421675 -0.737078 0.431290 0.327093 -0.730067 0.386478 0.358423 -0.830013 0.473146 0.393672 0.359211 1.00000 1.0078 -0.6300 2.7272 2.9750 -10.5975 -45.6784 -46.4408 3.3005 -0.7594 -5.3959 23.6414 -11.4395 -12.2019 3.3005 -0.7594 -5.3959 122.8667 -2.7571 29.2225 4.3847 31.0213 -51.8557 -13.0659 -12.6559 30.1683 18.2003 -695.5301 -524.5173 -444.0845 270.1647 -84.7836 -80.3031 -38.8491 10.9540 -24.8422 -307.0530 -393.0286 -248.1181 -31.5153 -21.0455 8.6182 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES02 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF60 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7681771 RMSD=1.174e-09 Dipole=0.9773877,0.3956638,-0.5080219 Quadrupole=-4.9798493,-2.0930846,7.0729339,-6.8459954,3.5137673,-12.4661823 PG=C01 [X(H19O9)] 0 -1.0329657352 2.7626762184 -3.7302370514 0 -1.1361640898 3.6463027443 -3.353369531 0 -1.7509723112 2.6849766063 -4.3718626529 0 0.9250634346 1.1808698954 0.254618971 0 -2.0314867322 -1.9395826613 -0.4502709388 0 2.6164455007 -2.1017276385 2.2690071878 0 -0.5631033632 -1.6975171578 2.3287476701 0 -0.8311375665 -1.9931136777 1.4222799566 0 0.0590259834 1.7031136704 0.2992898874 0 -0.4290657821 1.4205579377 1.1570579471 0 -0.9735807773 -2.3122314621 2.9499518766 0 -0.5030404687 1.4078506391 -0.5210777688 0 -1.2100985192 -2.3874223462 -0.2114435307 0 -0.5279214771 -1.9872981857 -0.7940288482 0 2.1809134653 0.2086499003 0.1143521577 0 2.2568285605 -0.3371916653 0.9407389983 0 2.1478416203 -1.2629857662 2.3616949618 0 1.1936992296 -1.5002235581 2.3982796667 0 -1.1643390481 0.9494282081 2.4157598767 0 -0.9845365548 -0.0200228337 2.4766375696 0 -0.7671290151 1.3395542868 3.2051392523 0 0.6851529273 -1.1366499572 -1.784075494 0 1.3492839418 -0.7165661045 -1.1968871613 0 1.1766777016 -1.5994951608 -2.4733182699 0 -1.2142635152 0.8770886517 -1.7321441833 0 -1.1606470758 1.5359062598 -2.461163533 0 -0.6113275981 0.14480564 -1.9769444188 0 3.0318050473 0.6465640774 -0.014788572 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.033,2.7627,-3.7302;-1.1362,3.6463,-3.3534;-1.751,2.685,-4.3719;.9251,1.1809,.2546;-2.0315,-1.9396,-.4503;2.6164,-2.1017,2.269;-.5631,-1.6975,2.3287;-.8311,-1.9931,1.4223;.059,1.7031,.2993;-.4291,1.4206,1.1571;-.9736,-2.3122,2.95;-.503,1.4079,-.5211;-1.2101,-2.3874,-.2114;-.5279,-1.9873,-.794;2.1809,.2087,.1144;2.2568,-.3372,.9407;2.1478,-1.263,2.3617;1.1937,-1.5002,2.3983;-1.1643,.9494,2.4158;-.9845,-.02,2.4766;-.7671,1.3396,3.2051;.6852,-1.1366,-1.7841;1.3493,-.7166,-1.1969;1.1767,-1.5995,-2.4733;-1.2143,.8771,-1.7321;-1.1606,1.5359,-2.4612;-.6113,.1448,-1.9769;3.0318,.6466,-.0148; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ CONF60 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 602.2960793985 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) -0.0247190119 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.966165 0.000000 0.966051 1.529531 0.000000 4.713286 4.831625 5.552282 0.000000 5.819490 6.358593 6.069936 4.356063 0.000000 8.542339 8.873165 9.278363 4.206421 5.387396 0.000000 7.538262 7.821206 8.094162 3.847306 3.152410 3.205696 0.000000 7.014749 7.396140 7.503513 3.810754 2.224893 3.551700 0.990406 0.000000 4.307227 4.306551 5.104881 1.012302 4.266301 4.989689 4.008745 3.964290 0.000000 5.104080 5.079162 5.823672 1.644844 4.054849 4.787282 3.333649 3.447486 1.026566 0.000000 8.389466 8.675392 8.898618 4.803272 3.580440 3.660094 0.965536 1.567134 4.920903 4.176683 0.000000 3.523503 3.665159 4.244635 1.640947 3.680553 5.461951 4.215261 3.930756 1.037353 1.679813 5.109644 0.000000 6.239936 6.803161 6.582618 4.184357 0.965545 4.569102 2.710561 1.722830 4.313237 4.121107 3.171122 3.872971 0.000000 5.607017 6.217527 6.010566 3.639796 1.543099 4.391165 3.136390 2.236962 3.893455 3.928103 3.784387 3.406194 0.982278 0.000000 5.624317 5.903012 6.458951 1.594379 4.762144 3.189055 4.008322 3.953592 2.601928 3.060710 4.934197 3.007568 4.283071 3.603489 0.000000 6.499996 6.769047 7.308879 2.132808 4.784581 2.237679 3.424773 3.536876 3.066698 3.217220 4.286404 3.577563 4.189338 3.672479 0.993288 0.000000 7.964617 8.218745 8.725134 3.450708 5.082492 0.965230 2.745747 3.207788 4.173058 3.910628 3.345182 4.740350 4.377346 4.200349 2.686514 1.699438 0.000000 7.790319 8.062038 8.486567 3.443212 4.325402 1.550073 1.769213 2.301191 3.994322 3.564402 2.379244 4.456284 3.657324 3.659515 3.018471 2.146465 0.983874 0.000000 6.409244 6.368421 7.030511 3.014913 4.160825 4.860599 2.715764 3.123552 2.558146 1.531966 3.310615 3.045075 4.247218 4.396832 4.127462 3.941505 3.983496 3.400212 0.000000 6.802283 6.888680 7.403135 3.166399 3.653438 4.164574 1.735933 2.242385 2.966322 2.031037 2.340591 3.355139 3.589044 3.843947 3.956357 3.600837 3.371937 2.634738 0.987862 0.000000 7.084870 6.962134 7.758161 3.405035 5.070835 4.916029 3.167569 3.780127 3.042806 2.077375 3.666508 3.736188 5.075393 5.207544 4.418469 4.133195 3.997708 3.544038 0.965968 1.557700 0.000000 4.684466 5.353178 5.218829 3.095922 3.131113 4.592248 4.334516 3.648751 3.577248 4.053525 5.152126 3.079196 2.762170 1.781950 2.766073 3.245599 4.398049 4.228818 5.040928 4.710456 5.756125 0.000000 4.919157 5.464659 5.591292 2.426334 3.671895 3.941674 4.129115 3.639210 3.123806 3.642923 5.013793 2.898443 3.211432 2.302380 1.807479 2.353085 3.687787 3.682873 4.705853 4.407570 5.299497 0.980984 0.000000 5.048852 5.800183 5.525604 3.903253 3.807978 4.981448 5.108452 4.400221 4.454630 4.987862 5.877369 3.959397 3.381362 2.424059 3.312690 3.796831 4.943051 4.872639 5.990030 5.627401 6.682909 0.964820 1.561612 0.000000 2.753304 3.209831 3.244168 2.935342 3.200733 6.289427 4.852159 4.281967 2.535805 3.042923 5.670248 1.501409 3.601330 3.091252 3.922191 4.546126 5.713422 5.339504 4.148835 4.309458 4.979013 2.768686 3.065618 3.521279 0.000000 1.769693 2.291376 2.306430 3.442632 4.108658 7.062105 5.809934 5.257727 3.022526 3.693243 6.642539 2.052505 4.522852 3.948753 4.422773 5.173063 6.483815 6.194774 4.912062 5.180136 5.683344 3.317828 3.601636 3.910751 0.984065 0.000000 3.178846 3.798747 3.672450 2.900655 2.948264 5.787360 4.683531 4.021659 2.838827 3.388618 5.517478 1.930429 3.144471 2.439695 3.489156 4.119650 5.330918 5.010671 4.499899 4.472231 5.320309 1.833082 2.279133 2.546750 0.979641 1.572063 0.000000 5.899564 6.125073 6.783375 2.190074 5.702168 3.597409 4.889810 4.894424 3.170545 3.734959 5.795453 3.651167 5.218955 4.496232 0.965641 1.575245 3.174184 3.716212 4.858695 4.773106 5.027929 3.437587 2.467055 3.811909 4.586017 4.934808 4.168241 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:4.7428,.3304,.1695;4.9123,1.2592,.3748;5.3981,.1051,-.5036;.1869,.8114,1.2777;-.1578,-1.2014,-2.57;-3.5609,-1.0704,1.6044;-2.6642,.1525,-1.22;-2.0074,-.5157,-1.541;.6206,1.4812,.6547;-.1193,1.88,.0654;-3.3986,.1379,-1.8467;1.2747,.9428,.0562;-.7763,-1.6409,-1.973;-.2476,-1.8462,-1.171;-.4906,-.3697,2.1071;-1.4713,-.3486,1.951;-3.0955,-.2365,1.4636;-3.027,-.138,.4871;-1.2297,2.4265,-.8375;-1.8222,1.6571,-1.0189;-1.7711,3.0666,-.3576;.7265,-2.0771,.3031;.3054,-1.6013,1.0505;.9418,-2.9617,.6226;2.1639,.0415,-.7508;3.0927,.1277,-.4371;1.8478,-.8323,-.4408;-.3553,-.3359,3.0626; 0.9363260 0.4491620 0.4378427 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= 1.97D-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= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.768177145923 -688.768177146 1 6.863534046765e+02 -2.819031383471e+03 8.416261849003e+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. PT1340.900S Tue Aug 1 12:31:06 2023 -19.17467 -19.14147 -19.14117 -19.13779 -19.13602 -19.13492 -19.12931 -19.12887 -19.12818 -1.07973 -1.03460 -1.03234 -1.03082 -1.02530 -1.01931 -1.01372 -1.00821 -1.00613 -0.57638 -0.57089 -0.55439 -0.54948 -0.54745 -0.54210 -0.54019 -0.53812 -0.53558 -0.53401 -0.45082 -0.43640 -0.43036 -0.42534 -0.40852 -0.39956 -0.39624 -0.39108 -0.37719 -0.34541 -0.34058 -0.33691 -0.33603 -0.33425 -0.33033 -0.32917 -0.32748 -0.00009 0.02695 0.04222 0.04539 0.05698 0.07602 0.08236 0.09669 0.10258 0.10949 0.11597 0.12138 0.12963 0.13469 0.14087 0.14749 0.15006 0.15841 0.16281 0.16492 0.17411 0.18070 0.18874 0.19270 0.19981 0.20245 0.21205 0.21419 0.21855 0.22313 0.22793 0.24276 0.24728 0.26153 0.26354 0.26498 0.26704 0.27404 0.27938 0.28214 0.28654 0.29640 0.29828 0.30560 0.31142 0.32793 0.33123 0.34410 0.36348 0.38567 0.40191 0.42188 0.44401 0.45024 0.45744 0.48615 0.50496 0.50988 0.52584 0.52810 0.53158 0.53748 0.54867 0.55356 0.57393 0.58275 0.59351 0.60324 0.62232 0.62703 0.66216 0.66581 0.67763 0.68865 0.92098 0.93104 0.93799 0.95210 0.95609 0.96419 0.97064 0.97927 0.98991 0.99801 1.01363 1.01707 1.02419 1.03005 1.03937 1.05078 1.06044 1.06808 1.08103 1.08258 1.09477 1.10314 1.10460 1.10992 1.12946 1.13158 1.14233 1.20707 1.21167 1.22790 1.23424 1.26618 1.27658 1.28090 1.29446 1.30367 1.31563 1.32246 1.33811 1.34301 1.34992 1.35631 1.38070 1.40317 1.41202 1.41918 1.43389 1.44067 1.46246 1.47305 1.50128 1.51700 1.53769 1.55759 1.57238 1.58522 1.59289 1.60547 1.61308 1.63357 1.64594 1.65987 1.66157 1.69764 1.70987 1.74134 1.74640 1.76716 1.77599 1.80894 1.82033 1.87589 1.89901 1.96802 2.00540 2.02064 2.03377 2.04249 2.05077 2.05499 2.08587 2.15156 2.18718 2.23043 2.24658 2.28752 2.29539 2.33663 2.35305 2.37538 2.38261 2.42466 2.44526 2.53280 2.55857 2.56802 2.57138 2.57984 2.60581 2.63311 2.64928 2.68711 2.70463 2.70642 2.72249 2.75746 2.76196 2.81213 2.82484 2.83847 2.84789 2.88268 3.07437 3.08675 3.08892 3.09482 3.10190 3.11112 3.12035 3.12790 3.13573 3.14224 3.15844 3.16158 3.16514 3.17312 3.18941 3.20849 3.27559 3.28157 3.29073 3.29516 3.30109 3.30454 3.31679 3.32411 3.33176 3.35741 3.49950 3.66145 3.67492 3.67831 3.69509 3.71579 3.72197 3.73620 3.75267 3.85129 3.86843 3.88419 3.90311 3.90724 3.91309 3.92035 3.92996 3.93809 3.95091 4.96247 4.96792 4.99274 4.99467 5.00530 5.01276 5.02062 5.03742 5.13545 5.36948 5.37521 5.39624 5.40147 5.41038 5.43866 5.47388 5.48928 5.59024 5.63443 5.64853 5.65464 5.66194 5.66573 5.67249 5.71199 5.73460 5.76655 49.84447 49.86155 49.87549 49.89453 49.90686 49.91571 49.92653 49.94338 49.96355 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 -0.649754 0.326196 0.330300 0.470032 0.305639 0.327861 -0.757195 0.432863 -0.660391 0.525688 0.347902 0.508709 -0.697730 0.397877 -0.769038 0.452918 -0.745707 0.421675 -0.737078 0.431290 0.327093 -0.730067 0.386478 0.358423 -0.830013 0.473146 0.393672 0.359211 1.00000 1.0078 -0.6300 2.7272 2.9750 -10.5975 -45.6784 -46.4408 3.3005 -0.7594 -5.3959 23.6414 -11.4395 -12.2019 3.3005 -0.7594 -5.3959 122.8667 -2.7571 29.2225 4.3847 31.0213 -51.8557 -13.0659 -12.6559 30.1683 18.2003 -695.5301 -524.5173 -444.0845 270.1647 -84.7836 -80.3031 -38.8491 10.9540 -24.8422 -307.0530 -393.0286 -248.1181 -31.5153 -21.0455 8.6182 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES02 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF60 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7681771 RMSD=1.174e-09 Dipole=0.9773877,0.3956638,-0.5080219 Quadrupole=-4.9798493,-2.0930846,7.0729339,-6.8459954,3.5137673,-12.4661823 PG=C01 [X(H19O9)] 0 -1.0329657352 2.7626762184 -3.7302370514 0 -1.1361640898 3.6463027443 -3.353369531 0 -1.7509723112 2.6849766063 -4.3718626529 0 0.9250634346 1.1808698954 0.254618971 0 -2.0314867322 -1.9395826613 -0.4502709388 0 2.6164455007 -2.1017276385 2.2690071878 0 -0.5631033632 -1.6975171578 2.3287476701 0 -0.8311375665 -1.9931136777 1.4222799566 0 0.0590259834 1.7031136704 0.2992898874 0 -0.4290657821 1.4205579377 1.1570579471 0 -0.9735807773 -2.3122314621 2.9499518766 0 -0.5030404687 1.4078506391 -0.5210777688 0 -1.2100985192 -2.3874223462 -0.2114435307 0 -0.5279214771 -1.9872981857 -0.7940288482 0 2.1809134653 0.2086499003 0.1143521577 0 2.2568285605 -0.3371916653 0.9407389983 0 2.1478416203 -1.2629857662 2.3616949618 0 1.1936992296 -1.5002235581 2.3982796667 0 -1.1643390481 0.9494282081 2.4157598767 0 -0.9845365548 -0.0200228337 2.4766375696 0 -0.7671290151 1.3395542868 3.2051392523 0 0.6851529273 -1.1366499572 -1.784075494 0 1.3492839418 -0.7165661045 -1.1968871613 0 1.1766777016 -1.5994951608 -2.4733182699 0 -1.2142635152 0.8770886517 -1.7321441833 0 -1.1606470758 1.5359062598 -2.461163533 0 -0.6113275981 0.14480564 -1.9769444188 0 3.0318050473 0.6465640774 -0.014788572 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.033,2.7627,-3.7302;-1.1362,3.6463,-3.3534;-1.751,2.685,-4.3719;.9251,1.1809,.2546;-2.0315,-1.9396,-.4503;2.6164,-2.1017,2.269;-.5631,-1.6975,2.3287;-.8311,-1.9931,1.4223;.059,1.7031,.2993;-.4291,1.4206,1.1571;-.9736,-2.3122,2.95;-.503,1.4079,-.5211;-1.2101,-2.3874,-.2114;-.5279,-1.9873,-.794;2.1809,.2087,.1144;2.2568,-.3372,.9407;2.1478,-1.263,2.3617;1.1937,-1.5002,2.3983;-1.1643,.9494,2.4158;-.9845,-.02,2.4766;-.7671,1.3396,3.2051;.6852,-1.1366,-1.7841;1.3493,-.7166,-1.1969;1.1767,-1.5995,-2.4733;-1.2143,.8771,-1.7321;-1.1606,1.5359,-2.4612;-.6113,.1448,-1.9769;3.0318,.6466,-.0148; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point basicity/ CONF60 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 522 A 522 731 576 45 45 602.2960793985 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) -0.0247190119 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.966165 0.000000 0.966051 1.529531 0.000000 4.713286 4.831625 5.552282 0.000000 5.819490 6.358593 6.069936 4.356063 0.000000 8.542339 8.873165 9.278363 4.206421 5.387396 0.000000 7.538262 7.821206 8.094162 3.847306 3.152410 3.205696 0.000000 7.014749 7.396140 7.503513 3.810754 2.224893 3.551700 0.990406 0.000000 4.307227 4.306551 5.104881 1.012302 4.266301 4.989689 4.008745 3.964290 0.000000 5.104080 5.079162 5.823672 1.644844 4.054849 4.787282 3.333649 3.447486 1.026566 0.000000 8.389466 8.675392 8.898618 4.803272 3.580440 3.660094 0.965536 1.567134 4.920903 4.176683 0.000000 3.523503 3.665159 4.244635 1.640947 3.680553 5.461951 4.215261 3.930756 1.037353 1.679813 5.109644 0.000000 6.239936 6.803161 6.582618 4.184357 0.965545 4.569102 2.710561 1.722830 4.313237 4.121107 3.171122 3.872971 0.000000 5.607017 6.217527 6.010566 3.639796 1.543099 4.391165 3.136390 2.236962 3.893455 3.928103 3.784387 3.406194 0.982278 0.000000 5.624317 5.903012 6.458951 1.594379 4.762144 3.189055 4.008322 3.953592 2.601928 3.060710 4.934197 3.007568 4.283071 3.603489 0.000000 6.499996 6.769047 7.308879 2.132808 4.784581 2.237679 3.424773 3.536876 3.066698 3.217220 4.286404 3.577563 4.189338 3.672479 0.993288 0.000000 7.964617 8.218745 8.725134 3.450708 5.082492 0.965230 2.745747 3.207788 4.173058 3.910628 3.345182 4.740350 4.377346 4.200349 2.686514 1.699438 0.000000 7.790319 8.062038 8.486567 3.443212 4.325402 1.550073 1.769213 2.301191 3.994322 3.564402 2.379244 4.456284 3.657324 3.659515 3.018471 2.146465 0.983874 0.000000 6.409244 6.368421 7.030511 3.014913 4.160825 4.860599 2.715764 3.123552 2.558146 1.531966 3.310615 3.045075 4.247218 4.396832 4.127462 3.941505 3.983496 3.400212 0.000000 6.802283 6.888680 7.403135 3.166399 3.653438 4.164574 1.735933 2.242385 2.966322 2.031037 2.340591 3.355139 3.589044 3.843947 3.956357 3.600837 3.371937 2.634738 0.987862 0.000000 7.084870 6.962134 7.758161 3.405035 5.070835 4.916029 3.167569 3.780127 3.042806 2.077375 3.666508 3.736188 5.075393 5.207544 4.418469 4.133195 3.997708 3.544038 0.965968 1.557700 0.000000 4.684466 5.353178 5.218829 3.095922 3.131113 4.592248 4.334516 3.648751 3.577248 4.053525 5.152126 3.079196 2.762170 1.781950 2.766073 3.245599 4.398049 4.228818 5.040928 4.710456 5.756125 0.000000 4.919157 5.464659 5.591292 2.426334 3.671895 3.941674 4.129115 3.639210 3.123806 3.642923 5.013793 2.898443 3.211432 2.302380 1.807479 2.353085 3.687787 3.682873 4.705853 4.407570 5.299497 0.980984 0.000000 5.048852 5.800183 5.525604 3.903253 3.807978 4.981448 5.108452 4.400221 4.454630 4.987862 5.877369 3.959397 3.381362 2.424059 3.312690 3.796831 4.943051 4.872639 5.990030 5.627401 6.682909 0.964820 1.561612 0.000000 2.753304 3.209831 3.244168 2.935342 3.200733 6.289427 4.852159 4.281967 2.535805 3.042923 5.670248 1.501409 3.601330 3.091252 3.922191 4.546126 5.713422 5.339504 4.148835 4.309458 4.979013 2.768686 3.065618 3.521279 0.000000 1.769693 2.291376 2.306430 3.442632 4.108658 7.062105 5.809934 5.257727 3.022526 3.693243 6.642539 2.052505 4.522852 3.948753 4.422773 5.173063 6.483815 6.194774 4.912062 5.180136 5.683344 3.317828 3.601636 3.910751 0.984065 0.000000 3.178846 3.798747 3.672450 2.900655 2.948264 5.787360 4.683531 4.021659 2.838827 3.388618 5.517478 1.930429 3.144471 2.439695 3.489156 4.119650 5.330918 5.010671 4.499899 4.472231 5.320309 1.833082 2.279133 2.546750 0.979641 1.572063 0.000000 5.899564 6.125073 6.783375 2.190074 5.702168 3.597409 4.889810 4.894424 3.170545 3.734959 5.795453 3.651167 5.218955 4.496232 0.965641 1.575245 3.174184 3.716212 4.858695 4.773106 5.027929 3.437587 2.467055 3.811909 4.586017 4.934808 4.168241 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:4.7428,.3304,.1695;4.9123,1.2592,.3748;5.3981,.1051,-.5036;.1869,.8114,1.2777;-.1578,-1.2014,-2.57;-3.5609,-1.0704,1.6044;-2.6642,.1525,-1.22;-2.0074,-.5157,-1.541;.6206,1.4812,.6547;-.1193,1.88,.0654;-3.3986,.1379,-1.8467;1.2747,.9428,.0562;-.7763,-1.6409,-1.973;-.2476,-1.8462,-1.171;-.4906,-.3697,2.1071;-1.4713,-.3486,1.951;-3.0955,-.2365,1.4636;-3.027,-.138,.4871;-1.2297,2.4265,-.8375;-1.8222,1.6571,-1.0189;-1.7711,3.0666,-.3576;.7265,-2.0771,.3031;.3054,-1.6013,1.0505;.9418,-2.9617,.6226;2.1639,.0415,-.7508;3.0927,.1277,-.4371;1.8478,-.8323,-.4408;-.3553,-.3359,3.0626; 0.9363260 0.4491620 0.4378427 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= 1.18D-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= 569 569 569 569 569 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.775632414890 -688.792326313243 -0.016693898353 -688.792387690550 -0.000061377307 -688.792399187818 -0.000011497269 -688.792405407892 -0.000006220074 -688.792405458517 -0.000000050625 -688.792405486283 -0.000000027766 -688.792405486336 -0.000000000053 -688.792405486460 -0.000000000124 -688.792405486 9 6.862960850271e+02 -2.819133526130e+03 8.417614188678e+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. PT1387.100S Tue Aug 1 12:34:00 2023 -19.17430 -19.14119 -19.14087 -19.13765 -19.13592 -19.13462 -19.12923 -19.12874 -19.12806 -1.07886 -1.03387 -1.03146 -1.02994 -1.02447 -1.01841 -1.01276 -1.00732 -1.00521 -0.57544 -0.56995 -0.55350 -0.54855 -0.54652 -0.54098 -0.53926 -0.53722 -0.53464 -0.53302 -0.45076 -0.43635 -0.43045 -0.42541 -0.40880 -0.39956 -0.39648 -0.39127 -0.37737 -0.34573 -0.34086 -0.33729 -0.33632 -0.33445 -0.33062 -0.32948 -0.32776 -0.00114 0.02594 0.04033 0.04404 0.05524 0.07403 0.08080 0.09519 0.10113 0.10826 0.11482 0.12002 0.12848 0.13318 0.13950 0.14615 0.14878 0.15716 0.16096 0.16261 0.17219 0.17898 0.18681 0.18990 0.19737 0.19932 0.20911 0.21142 0.21546 0.21981 0.22507 0.23892 0.24270 0.25683 0.25936 0.26188 0.26300 0.27056 0.27655 0.27828 0.28374 0.28891 0.29506 0.30196 0.30763 0.31724 0.32237 0.33502 0.34853 0.37294 0.38684 0.40496 0.42822 0.43872 0.44425 0.47164 0.48370 0.48712 0.49292 0.49712 0.50316 0.50942 0.51110 0.51771 0.52825 0.53756 0.54427 0.55408 0.56615 0.57693 0.58859 0.59578 0.59908 0.60441 0.60900 0.62839 0.64061 0.64244 0.65731 0.67569 0.68486 0.69589 0.71002 0.71364 0.72263 0.74044 0.75551 0.76997 0.77693 0.78840 0.79899 0.80734 0.81227 0.81925 0.82318 0.83856 0.84433 0.85327 0.85718 0.86438 0.86888 0.87339 0.88362 0.88787 0.89274 0.91000 0.91293 0.92045 0.92574 0.92810 0.93877 0.94852 0.95913 0.96458 0.97356 0.98114 0.99251 0.99789 1.00225 1.01665 1.02064 1.03092 1.04039 1.04349 1.04985 1.06751 1.07545 1.07954 1.08559 1.09594 1.10052 1.11194 1.11437 1.11987 1.12460 1.13745 1.14346 1.15841 1.16517 1.17218 1.18057 1.18661 1.18833 1.19984 1.20136 1.22223 1.22636 1.24219 1.24310 1.25432 1.28570 1.29137 1.29363 1.31111 1.32446 1.33527 1.34629 1.35148 1.36518 1.38132 1.38560 1.38759 1.39767 1.41973 1.43643 1.44719 1.45464 1.47852 1.48882 1.50509 1.52653 1.53833 1.54906 1.55808 1.56597 1.57030 1.57320 1.57874 1.59150 1.59886 1.61743 1.62453 1.63565 1.67134 1.68932 1.70584 1.72866 1.73272 1.76243 1.76826 1.79410 1.80480 1.81166 1.84094 1.87524 1.90679 1.92753 1.96439 1.98287 2.03503 2.06087 2.10013 2.16992 2.18199 2.18327 2.22925 2.25438 2.28654 2.31330 2.32803 2.33250 2.43069 2.66757 2.68964 2.71168 2.72214 2.73520 2.74788 2.75555 2.76700 2.78999 2.79481 2.83958 2.86309 2.87010 2.89504 2.91562 2.93612 2.97437 2.99649 3.02127 3.09841 3.11431 3.12203 3.14083 3.14465 3.16583 3.17519 3.18685 3.20686 3.22416 3.23012 3.26004 3.27813 3.28125 3.29875 3.30321 3.31623 3.32127 3.33117 3.33720 3.35378 3.36759 3.37643 3.38298 3.38907 3.40859 3.42490 3.43984 3.44623 3.45951 3.46246 3.46863 3.47984 3.48827 3.49548 3.50726 3.51693 3.52000 3.53177 3.55104 3.56304 3.58330 3.59955 3.60427 3.62545 3.66106 3.78311 3.82101 3.82530 3.84896 3.86097 3.88236 3.89577 3.91400 3.97885 4.00452 4.01178 4.01994 4.02302 4.02852 4.03811 4.04095 4.09551 4.10790 4.14536 4.16973 4.17611 4.18711 4.19200 4.21442 4.21904 4.23637 4.24542 4.27325 4.31251 4.33276 4.34922 4.35127 4.36798 4.38341 4.40470 4.41090 4.42661 4.55775 4.62489 4.63019 4.64038 4.64237 4.64696 4.65219 4.67440 4.72599 4.75826 4.81530 4.83145 4.83516 4.85393 4.86302 4.87599 4.89098 4.90287 4.93094 5.05963 5.06145 5.07189 5.08248 5.10005 5.10447 5.12608 5.14210 5.14586 5.15188 5.17346 5.18071 5.19843 5.21469 5.21691 5.22713 5.26798 5.27596 5.27992 5.29046 5.29244 5.31268 5.31689 5.32063 5.33593 5.36176 5.37309 5.38813 5.39213 5.39722 5.40566 5.42886 5.43121 5.44273 5.44877 5.45032 5.46257 5.46971 5.47697 5.49469 5.50739 5.53771 5.54165 5.55709 5.57285 5.57430 5.57940 5.58180 5.58497 5.58971 5.59982 5.60614 5.62874 5.64470 5.65541 5.67409 5.69897 5.70327 5.71431 5.71984 5.72389 5.75510 5.77475 5.77767 5.80203 5.82396 5.86286 5.90088 5.91522 5.94278 5.96517 6.72787 6.78068 6.91999 6.92536 6.94070 6.96384 6.97028 6.98402 6.99212 7.00128 7.00578 7.00959 7.01825 7.02578 7.03295 7.07088 7.08888 7.12204 7.15077 14.36938 14.37291 14.38189 14.38242 14.38733 14.39019 14.39278 14.39723 14.40349 14.40626 14.40660 14.41197 14.41645 14.42163 14.42448 14.42855 14.43694 14.44093 14.45508 14.45704 14.46095 14.46391 14.47922 14.49284 14.49397 14.51385 14.53044 14.63804 14.66133 14.66708 14.67018 14.67469 14.67731 14.68670 14.70047 14.84129 14.89512 15.03259 15.04071 15.04521 15.05041 15.06053 15.06640 15.06762 15.07134 49.95605 49.98598 50.00853 50.01570 50.02557 50.03793 50.05950 50.06542 50.09315 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 -0.623061 0.303339 0.306133 0.574347 0.289291 0.300008 -0.790284 0.505332 -0.865215 0.642791 0.306082 0.646568 -0.753398 0.450848 -0.796533 0.517001 -0.811175 0.494728 -0.828255 0.506970 0.301976 -0.718374 0.425462 0.314855 -0.952381 0.515251 0.431043 0.306652 1.00000 1.0064 -0.5339 2.6913 2.9225 -11.0781 -45.1519 -45.8966 3.0970 -0.6570 -5.2180 22.9641 -11.1097 -11.8544 3.0970 -0.6570 -5.2180 119.3074 -2.1561 28.9472 4.3106 29.8131 -50.0437 -13.2496 -12.2505 29.1835 17.4793 -720.9661 -519.3089 -441.5724 258.8264 -82.1188 -78.5693 -37.9884 10.2956 -23.9588 -307.8744 -389.1782 -245.6776 -29.7855 -19.6045 9.0455 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES02 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF60 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7924055 RMSD=4.634e-09 Dipole=0.9539137,0.4197581,-0.4856842 Quadrupole=-4.8836151,-2.0656497,6.9492649,-6.5897535,3.3688709,-12.0958443 PG=C01 [X(H19O9)] 0 -1.0329657352 2.7626762184 -3.7302370514 0 -1.1361640898 3.6463027443 -3.353369531 0 -1.7509723112 2.6849766063 -4.3718626529 0 0.9250634346 1.1808698954 0.254618971 0 -2.0314867322 -1.9395826613 -0.4502709388 0 2.6164455007 -2.1017276385 2.2690071878 0 -0.5631033632 -1.6975171578 2.3287476701 0 -0.8311375665 -1.9931136777 1.4222799566 0 0.0590259834 1.7031136704 0.2992898874 0 -0.4290657821 1.4205579377 1.1570579471 0 -0.9735807773 -2.3122314621 2.9499518766 0 -0.5030404687 1.4078506391 -0.5210777688 0 -1.2100985192 -2.3874223462 -0.2114435307 0 -0.5279214771 -1.9872981857 -0.7940288482 0 2.1809134653 0.2086499003 0.1143521577 0 2.2568285605 -0.3371916653 0.9407389983 0 2.1478416203 -1.2629857662 2.3616949618 0 1.1936992296 -1.5002235581 2.3982796667 0 -1.1643390481 0.9494282081 2.4157598767 0 -0.9845365548 -0.0200228337 2.4766375696 0 -0.7671290151 1.3395542868 3.2051392523 0 0.6851529273 -1.1366499572 -1.784075494 0 1.3492839418 -0.7165661045 -1.1968871613 0 1.1766777016 -1.5994951608 -2.4733182699 0 -1.2142635152 0.8770886517 -1.7321441833 0 -1.1606470758 1.5359062598 -2.461163533 0 -0.6113275981 0.14480564 -1.9769444188 0 3.0318050473 0.6465640774 -0.014788572