Gaussian 16 GINC-CIBELES2-006 LAMSABHI Optimization basicity/ CONF143 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:.2719,-4.1093,-.5059;-.2448,-4.4223,-1.2556;-.1732,-4.484,.2613;2.6288,-.3304,-.2444;-1.0019,3.705,1.7316;-2.4066,-.1661,1.1408;-2.7018,1.384,.3095;-3.5759,1.6937,.0522;1.8681,-.1319,.3937;1.0537,-.7353,.1312;-2.1938,1.2631,-.522;1.561,.8488,.2283;-.8248,2.7611,1.7918;-1.5761,2.3393,1.3281;3.7943,-.6198,-1.2585;4.4444,-1.1821,-.8226;-2.0571,-.9931,1.5307;-1.5876,-.7032,2.3197;-.1361,-1.4537,-.2808;.015,-2.4234,-.3902;-.8359,-1.349,.4134;-.972,.9058,-1.7404;-.7042,.0096,-1.4768;-1.2525,.8358,-2.6585;1.0202,2.1843,-.0918;.4017,2.4346,.6395;.4271,1.9643,-.8301;4.2572,.212,-1.4099; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228888/Gau-23140.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228888/" 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/ CONF143 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 1 1 1 4 4 5 6 6 7 7 7 9 9 10 11 12 13 13 15 15 17 17 19 19 22 22 25 25 2 3 20 9 15 13 7 17 8 11 14 10 12 19 22 25 14 26 16 28 18 21 20 21 23 24 26 27 0.9628 0.9629 1.7092 1.0126 1.5718 0.9622 1.7836 0.9788 0.9624 0.9818 1.7936 1.047 1.0409 1.4496 1.7622 1.4759 0.9784 1.7143 0.9638 0.9639 0.9628 1.693 0.9875 0.9913 0.9718 0.9625 0.9899 0.9722 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 6 6 8 8 11 4 4 10 5 5 14 4 4 16 6 6 18 10 10 20 11 11 23 12 12 26 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 3 20 20 8 11 14 11 14 14 10 12 12 14 26 26 16 28 28 18 21 21 20 21 21 23 24 24 26 27 27 104.2286 107.0208 105.1008 123.6823 101.6588 95.4123 106.4415 123.4048 102.8156 108.2652 107.8308 105.8819 104.5937 106.0507 98.5554 108.407 107.3693 104.5126 104.2507 99.9229 104.6151 113.1115 109.1442 106.8235 100.9838 118.1765 105.7768 107.3069 100.5703 103.7115 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 9 7 9 7 9 7 1 17 13 9 7 9 7 9 7 1 17 13 4 6 10 11 12 14 20 21 26 4 6 10 11 12 14 20 21 26 15 17 19 22 25 13 19 19 25 15 17 19 22 25 13 19 19 25 1 4 5 3 6 4 15 11 1 1 4 5 3 6 4 15 11 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 180.2352 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 168.2565 175.5072 170.9705 176.3357 168.7762 180.775 173.6516 175.4672 178.7645 179.8512 176.5979 191.4059 184.3521 178.6258 182.452 178.6182 173.8369 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 2 2 3 3 6 6 8 8 11 11 8 8 11 11 14 14 6 6 8 8 14 14 10 10 12 12 4 4 12 12 4 4 10 10 5 5 14 14 6 6 18 18 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 13 13 13 13 17 17 17 17 19 19 19 19 13 13 13 13 13 13 17 17 17 17 17 17 22 22 22 22 22 22 15 15 15 15 19 19 19 19 25 25 25 25 25 25 25 25 19 19 19 19 10 21 10 21 5 26 5 26 5 26 18 21 18 21 18 21 23 24 23 24 23 24 16 28 16 28 20 21 20 21 26 27 26 27 12 27 12 27 10 20 10 20 -143.4025 97.4506 106.2597 -12.8872 -160.7494 91.5627 -22.2578 -129.9457 96.7051 -10.9828 -123.977 130.2447 117.5527 11.7745 14.0259 -91.7523 2.5074 116.9902 -128.9713 -14.4885 98.6478 -146.8693 -102.929 144.5479 143.3188 30.7957 52.6231 172.55 166.88 -73.1931 -169.4044 83.3126 76.2366 -31.0464 164.9355 -90.9214 -87.84 16.3031 86.7461 -148.8462 -20.2411 104.1666 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 596.8022152942 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= 2.39D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 40 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00146 0.00197 0.00229 0.00288 0.00360 0.00383 0.00569 0.00771 0.00839 0.01108 0.01184 0.01201 0.01277 0.01544 0.01769 0.01918 0.01979 0.02304 0.02472 0.02722 0.02791 0.02950 0.03244 0.03657 0.03830 0.03903 0.04290 0.04951 0.05141 0.05250 0.05470 0.05565 0.05881 0.06207 0.06491 0.06819 0.06874 0.07352 0.07778 0.07922 0.08302 0.08751 0.09405 0.09564 0.09656 0.10411 0.11305 0.11891 0.12867 0.13572 0.13915 0.15791 0.15909 0.16018 0.16132 0.17343 0.36127 0.38730 0.43404 0.46938 0.48825 0.49523 0.49811 0.50885 0.51605 0.52354 0.53108 0.54658 0.54720 0.54814 0.54869 0.54923 0.54993 0.55026 0.55900 0.78047 1.31881 -4.77794877e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 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 1.82591 1.82600 3.31622 1.90863 3.02226 1.82377 3.41050 1.85590 1.82436 1.85855 3.40866 1.94332 1.95965 2.88208 3.38760 2.84463 1.85516 3.35676 1.82726 1.82712 1.82410 3.31243 1.86102 1.86605 1.85454 1.82351 1.86393 1.85205 1.82707 1.92280 1.93289 2.02888 1.74835 1.90264 1.85345 2.08192 1.80029 1.90297 1.90818 1.85001 1.83798 1.92509 1.67747 1.93282 1.93881 1.83270 1.83563 1.72975 1.93140 2.02848 1.90906 1.88191 1.76707 2.12574 1.86223 1.87997 1.73646 1.81542 3.12364 2.99379 3.01320 2.98304 3.05400 2.91110 3.09669 2.95778 3.00070 3.15073 3.25419 3.10027 3.36436 3.21269 3.12460 3.11986 3.09232 3.03603 -2.38724 1.73823 1.87308 -0.28464 -2.80656 1.53444 -0.37798 -2.32017 1.66442 -0.27777 -2.03539 2.28056 2.28647 0.31924 0.42891 -1.53832 -0.05899 1.99233 -2.18259 -0.13127 1.85943 -2.37244 -1.65249 2.59926 2.61464 0.58320 0.57702 2.73687 2.61276 -1.51057 -2.66939 1.74318 1.58671 -0.28390 2.89982 -1.59369 -1.50302 0.28665 1.35005 -2.65930 -0.54463 1.72920 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00002 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 0.00004 -0.00022 -0.00000 -0.00009 0.00000 -0.00000 0.00000 -0.00006 -0.00001 -0.00001 0.00003 -0.00012 0.00004 0.00000 0.00004 -0.00000 -0.00000 -0.00000 0.00004 -0.00002 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00009 0.00002 0.00021 0.00000 -0.00015 0.00004 -0.00002 -0.00003 -0.00001 0.00000 -0.00014 -0.00012 0.00001 0.00001 -0.00000 0.00001 -0.00008 -0.00004 0.00010 -0.00001 0.00001 0.00004 -0.00004 0.00002 0.00016 -0.00006 0.00000 0.00000 0.00008 0.00005 -0.00001 0.00001 0.00005 0.00014 0.00000 0.00001 0.00005 -0.00000 0.00003 0.00000 0.00004 -0.00002 -0.00000 -0.00010 -0.00011 -0.00008 -0.00016 -0.00002 -0.00010 -0.00038 -0.00017 -0.00043 -0.00023 -0.00047 -0.00027 -0.00011 -0.00005 -0.00009 -0.00004 -0.00020 -0.00015 0.00003 0.00007 0.00014 0.00018 0.00025 0.00030 0.00010 0.00010 0.00013 0.00012 0.00003 0.00010 -0.00002 0.00006 0.00000 -0.00001 0.00006 0.00004 0.00032 0.00029 0.00023 0.00019 -0.00007 0.00003 -0.00003 0.00007 -0.00000 -0.00000 0.00015 -0.00004 0.00019 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00002 0.00000 0.00005 -0.00001 -0.00014 -0.00015 -0.00000 -0.00010 -0.00000 -0.00000 -0.00001 0.00005 -0.00003 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00007 0.00019 0.00016 0.00005 -0.00028 0.00000 -0.00001 0.00011 -0.00001 0.00005 -0.00000 -0.00005 0.00003 -0.00006 -0.00004 -0.00003 0.00000 0.00003 0.00010 -0.00002 -0.00016 0.00007 0.00007 0.00020 0.00011 0.00004 0.00003 0.00011 0.00002 -0.00034 -0.00004 -0.00018 -0.00002 -0.00009 0.00023 -0.00011 -0.00009 -0.00002 0.00007 0.00014 -0.00022 0.00021 0.00010 -0.00034 0.00003 -0.00003 0.00001 0.00007 0.00006 -0.00012 -0.00013 -0.00000 0.00002 -0.00006 -0.00004 -0.00005 -0.00003 0.00023 0.00022 0.00017 0.00015 0.00009 0.00008 0.00000 0.00033 -0.00025 0.00008 -0.00028 0.00005 0.00019 0.00017 0.00019 0.00018 -0.00015 -0.00003 -0.00018 -0.00006 0.00003 -0.00002 0.00005 -0.00000 0.00003 0.00017 -0.00004 0.00010 0.00015 0.00010 0.00010 0.00004 -0.00001 -0.00001 0.00029 0.00001 -0.00003 -0.00001 -0.00010 0.00000 -0.00001 0.00000 -0.00008 -0.00001 0.00004 0.00002 -0.00026 -0.00011 0.00000 -0.00006 -0.00000 -0.00000 -0.00001 0.00010 -0.00004 -0.00003 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00006 0.00017 0.00006 0.00007 -0.00007 0.00001 -0.00016 0.00016 -0.00003 0.00002 -0.00001 -0.00005 -0.00011 -0.00018 -0.00003 -0.00002 0.00000 0.00004 0.00002 -0.00006 -0.00006 0.00006 0.00008 0.00025 0.00007 0.00007 0.00019 0.00005 0.00003 -0.00034 0.00004 -0.00013 -0.00003 -0.00008 0.00028 0.00003 -0.00009 -0.00000 0.00011 0.00014 -0.00018 0.00021 0.00015 -0.00036 0.00003 -0.00013 -0.00009 -0.00001 -0.00010 -0.00014 -0.00023 -0.00038 -0.00015 -0.00049 -0.00026 -0.00052 -0.00030 0.00012 0.00016 0.00007 0.00012 -0.00011 -0.00007 0.00003 0.00040 -0.00011 0.00026 -0.00002 0.00035 0.00029 0.00027 0.00032 0.00030 -0.00013 0.00007 -0.00019 0.00000 0.00003 -0.00004 0.00011 0.00004 0.00036 0.00046 0.00019 0.00029 0.00008 0.00013 0.00007 0.00011 1.82590 1.82599 3.31651 1.90864 3.02223 1.82376 3.41040 1.85590 1.82435 1.85855 3.40858 1.94331 1.95969 2.88210 3.38734 2.84452 1.85517 3.35670 1.82726 1.82712 1.82409 3.31253 1.86097 1.86603 1.85452 1.82350 1.86394 1.85206 1.82707 1.92285 1.93307 2.02894 1.74842 1.90258 1.85345 2.08176 1.80044 1.90295 1.90820 1.84999 1.83793 1.92498 1.67729 1.93279 1.93879 1.83270 1.83567 1.72977 1.93134 2.02842 1.90912 1.88199 1.76732 2.12581 1.86229 1.88016 1.73652 1.81544 3.12330 2.99383 3.01307 2.98300 3.05391 2.91139 3.09672 2.95769 3.00070 3.15084 3.25432 3.10009 3.36457 3.21283 3.12424 3.11989 3.09219 3.03594 -2.38724 1.73813 1.87294 -0.28488 -2.80694 1.53429 -0.37847 -2.32044 1.66389 -0.27807 -2.03527 2.28073 2.28654 0.31936 0.42880 -1.53838 -0.05896 1.99273 -2.18270 -0.13101 1.85940 -2.37209 -1.65220 2.59953 2.61496 0.58350 0.57689 2.73694 2.61256 -1.51057 -2.66936 1.74314 1.58683 -0.28386 2.90018 -1.59323 -1.50283 0.28695 1.35013 -2.65917 -0.54457 1.72932 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000008 0.001520 0.000358 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.385560e-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 1 1 1 4 4 5 6 6 7 7 7 9 9 10 11 12 13 13 15 15 17 17 19 19 22 22 25 25 2 3 20 9 15 13 7 17 8 11 14 10 12 19 22 25 14 26 16 28 18 21 20 21 23 24 26 27 0.9662 0.9663 1.7549 1.01 1.5993 0.9651 1.8048 0.9821 0.9654 0.9835 1.8038 1.0284 1.037 1.5251 1.7926 1.5053 0.9817 1.7763 0.9669 0.9669 0.9653 1.7529 0.9848 0.9875 0.9814 0.965 0.9863 0.9801 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 6 6 6 8 8 11 4 4 10 5 5 14 4 4 16 6 6 18 10 10 20 11 11 23 12 12 26 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 3 20 20 8 11 14 11 14 14 10 12 12 14 26 26 16 28 28 18 21 21 20 21 21 23 24 24 26 27 27 104.6831 110.1681 110.7467 116.2464 100.1731 109.0134 106.1947 119.285 103.1487 109.0324 109.3305 105.9977 105.3083 110.2995 96.1119 110.7423 111.0858 105.0061 105.1739 99.1073 110.6608 116.2235 109.3809 107.8256 101.2457 121.7959 106.6977 107.7146 99.492 104.0158 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 9 7 9 7 9 7 1 17 13 9 7 9 7 9 7 1 17 4 6 10 11 12 14 20 21 26 4 6 10 11 12 14 20 21 15 17 19 22 25 13 19 19 25 15 17 19 22 25 13 19 19 1 4 5 3 6 4 15 11 1 1 4 5 3 6 4 15 11 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 178.9716 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.5317 172.6434 170.9154 174.981 166.794 177.4275 169.4685 171.9276 180.5234 186.4512 177.6327 192.7634 184.0735 179.0263 178.755 177.1771 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 2 2 3 3 6 6 8 8 11 11 8 8 11 11 14 14 6 6 8 8 14 14 10 10 12 12 4 4 12 12 4 4 10 10 5 5 14 14 6 6 18 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 13 13 13 13 17 17 17 19 19 19 19 13 13 13 13 13 13 17 17 17 17 17 17 22 22 22 22 22 22 15 15 15 15 19 19 19 19 25 25 25 25 25 25 25 25 19 19 19 10 21 10 21 5 26 5 26 5 26 18 21 18 21 18 21 23 24 23 24 23 24 16 28 16 28 20 21 20 21 26 27 26 27 12 27 12 27 10 20 10 -136.7786 99.5931 107.3196 -16.3088 -160.8039 87.9167 -21.6566 -132.9361 95.3642 -15.9153 -116.6195 130.6666 131.005 18.2911 24.5749 -88.139 -3.38 114.1519 -125.0531 -7.5212 106.5374 -135.9307 -94.6807 148.9266 149.8077 33.415 33.0607 156.8112 149.6999 -86.5496 -152.945 99.8768 90.9121 -16.2662 166.1476 -91.3116 -86.1167 16.424 77.3519 -152.3668 -31.2052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0244332375 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:.2719,-4.1093,-.5059;-.2448,-4.4223,-1.2556;-.1732,-4.484,.2613;2.6289,-.3304,-.2444;-1.0019,3.7049,1.7317;-2.4066,-.1661,1.1408;-2.7018,1.384,.3095;-3.5759,1.6937,.0522;1.8681,-.1319,.3937;1.0537,-.7353,.1312;-2.1938,1.2631,-.5219;1.561,.8488,.2283;-.8248,2.7611,1.7918;-1.5761,2.3393,1.3281;3.7943,-.6198,-1.2585;4.4444,-1.1821,-.8226;-2.0571,-.9931,1.5307;-1.5876,-.7032,2.3197;-.1361,-1.4537,-.2808;.015,-2.4234,-.3902;-.8359,-1.349,.4135;-.972,.9058,-1.7404;-.7041,.0096,-1.4768;-1.2525,.8358,-2.6585;1.0202,2.1843,-.0918;.4018,2.4346,.6395;.4271,1.9643,-.8301;4.2572,.212,-1.4099; 0.000000 0.962820 0.000000 0.962884 1.519837 0.000000 4.461316 5.101366 5.035856 0.000000 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3.252616 1.804760 0.000000 7.002544 7.134553 7.267687 6.476195 3.676933 2.393786 0.965410 0.000000 4.530233 5.197371 5.052281 1.010004 5.055745 4.241447 4.629327 5.576063 0.000000 3.653252 4.285658 4.174881 1.659833 5.319013 3.622115 4.216337 5.125844 1.028361 0.000000 5.881409 6.038843 6.294983 5.077096 3.570640 2.202600 0.983503 1.558500 4.251409 3.785228 0.000000 5.232208 5.786168 5.812007 1.669994 4.229368 4.177852 4.150976 5.076592 1.037002 1.649455 3.729038 0.000000 7.731381 8.187151 8.098424 5.091178 0.965097 3.716578 2.768541 3.400031 4.224351 4.454436 3.090823 3.485185 0.000000 7.284534 7.669642 7.625549 5.232250 1.547723 2.938016 1.803783 2.426781 4.310707 4.309686 2.242325 3.635516 0.981711 0.000000 4.965490 5.568506 5.642308 1.599309 7.263894 6.703495 7.053417 7.957357 2.609188 3.093070 6.494067 3.119532 6.559647 6.751547 0.000000 5.087992 5.779825 5.651851 2.142000 7.877978 7.131820 7.661981 8.587060 3.083661 3.554307 7.173419 3.768081 7.129599 7.344820 0.966944 0.000000 4.642199 5.066857 4.596687 5.093050 5.284403 0.982100 2.775949 3.344390 4.207218 3.494469 3.048331 4.381883 4.454219 3.779185 6.559251 6.877619 0.000000 5.091948 5.647352 4.975676 5.085322 5.200104 1.546786 3.217516 3.848506 4.170469 3.624997 3.630483 4.410058 4.328429 3.803691 6.581301 6.807095 0.965273 0.000000 2.738899 3.203937 3.222949 3.074871 5.851661 2.983311 3.838168 4.604169 2.547951 1.525131 3.355207 2.937325 5.007514 4.562486 4.267027 4.707337 2.728946 3.209832 0.000000 1.754870 2.276483 2.283552 3.448815 6.835451 3.703811 4.715153 5.417161 3.148378 2.150169 4.227034 3.708896 5.984768 5.535304 4.363494 4.691721 3.261646 3.746385 0.984809 0.000000 3.208064 3.682092 3.436557 3.723658 5.607397 2.140564 3.341384 4.080049 3.009007 2.073805 3.084931 3.347383 4.736941 4.198921 5.052779 5.423745 1.752861 2.279969 0.987473 1.593844 0.000000 5.050298 5.111328 5.694392 4.202408 4.554930 3.395918 2.754887 3.290276 3.654843 3.149633 1.792642 3.147133 4.063469 3.510499 5.354532 6.141226 3.918640 4.561555 2.767478 3.519538 3.056834 0.000000 4.089925 4.211132 4.725532 3.686594 5.063517 3.122025 3.044422 3.685911 3.155592 2.447560 2.205185 2.922247 4.420158 3.880756 4.846525 5.554289 3.412494 4.068573 1.822862 2.538381 2.236778 0.981379 0.000000 5.242089 5.127452 5.938762 4.863317 5.301624 4.114939 3.421692 3.754461 4.443405 3.897972 2.442866 3.966437 4.908233 4.328121 5.833969 6.656026 4.610880 5.344803 3.347263 3.921616 3.712139 0.964961 1.561550 0.000000 6.319743 6.724383 6.947669 3.050787 3.241805 4.404877 3.732409 4.539051 2.538410 2.932867 3.261661 1.505312 2.753700 2.967510 4.260016 5.030572 4.906604 5.035950 3.831432 4.707387 4.144506 2.785416 3.055112 3.544949 0.000000 6.806574 7.242527 7.339635 3.688244 2.297004 4.053211 3.248642 4.042435 2.990654 3.355999 3.019198 2.035289 1.776322 2.119058 5.029700 5.715664 4.654808 4.688755 4.166064 5.111603 4.252552 3.116999 3.447144 3.951636 0.986348 0.000000 5.902424 6.190209 6.563694 3.357409 3.524400 4.033386 3.257379 3.997876 2.829761 2.887854 2.589203 1.926934 3.057656 2.960292 4.552000 5.373051 4.582327 4.895321 3.412059 4.284687 3.754839 1.842352 2.259440 2.569956 0.980064 1.549725 0.000000 5.895592 6.458661 6.594921 2.145985 7.265774 7.278286 7.440222 8.338243 3.097433 3.753313 6.875218 3.362380 6.650888 6.952901 0.966870 1.534260 7.229123 7.226966 5.016633 5.213175 5.786344 5.724016 5.358132 6.190285 4.267844 5.057992 4.678872 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:3.5399,2.2351,.2065;3.6308,2.7092,1.0434;3.6544,2.9128,-.4727;1.7745,-1.8757,-.5634;-4.0857,-1.6519,-.498;-1.5945,2.0498,-.8404;-2.7555,1.2172,.2624;-3.4321,1.7733,.6685;.9513,-1.3426,-.8046;1.0769,-.3713,-.4909;-2.1465,.9522,.9878;.1375,-1.7103,-.2773;-3.2722,-1.2666,-.8461;-3.2328,-.3607,-.4697;3.0963,-2.6947,-.1896;3.7072,-2.7195,-.9387;-.835,2.4297,-1.3338;-.9265,2.0956,-2.2348;1.0734,1.0547,.0499;1.9479,1.5054,.0944;.4734,1.6127,-.5012;-.7855,.3039,1.9578;-.0137,.6397,1.4531;-.6486,.5615,2.8776;-1.0534,-2.0911,.561;-1.8649,-1.8987,.0344;-1.0229,-1.3687,1.2226;2.8907,-3.6209,-.0034; 0.7547513 0.5212313 0.3727567 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= 2.39D-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 8.12265285e-01 2.47765390e-01 1.49066813e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 1 0.002567708 0.000808177 -0.000422888 -0.001359903 -0.001259983 -0.003479319 -0.000992445 -0.001759627 0.003446020 -0.001489627 0.000519090 0.001472023 -0.000388101 0.003680388 0.000697270 -0.001263888 0.002956464 -0.001171242 0.000690808 -0.000416676 0.002108505 -0.002614954 0.000900389 -0.000234022 0.000253957 -0.000126390 0.000424130 0.001645286 0.001148113 0.000081483 0.001154993 -0.000008390 -0.001877153 0.000859892 -0.002160747 0.000477815 0.001889343 -0.000965352 0.002213692 -0.002651969 -0.001892022 -0.001466053 -0.001375824 -0.000680941 -0.001148204 0.002333617 -0.002732947 0.001137879 -0.000886156 -0.002456047 0.000081122 0.001178009 0.000002906 0.003275356 -0.001848922 0.000760126 -0.001986086 -0.000045168 0.000716342 0.000065304 -0.000034176 -0.000281796 -0.000667245 0.001121463 0.002524372 0.001650880 0.001704852 -0.003961780 0.001845281 -0.000831062 0.000247358 -0.002930114 0.000886638 0.002073518 0.000079706 0.000139592 0.000418559 0.000157045 -0.002153618 -0.000985214 -0.002373737 0.001509655 0.002932110 -0.001457448 0.003961780 0.001677183 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.764517114162 -688.764518264517 -0.000001150356 -688.764518266335 -0.000000001817 -688.764518277830 -0.000000011496 -688.764518278322 -0.000000000492 -688.764518278336 -0.000000000014 -688.764518278 6 6.863427428978e+02 -2.796123764897e+03 8.304714359438e+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) PT19498.300S Tue Aug 1 12:35:29 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 -0.637306 0.325660 0.325188 0.519180 0.324763 0.394733 -0.736529 0.354791 -0.745254 0.535798 0.394286 0.504499 -0.747979 0.414770 -0.640827 0.338270 -0.684543 0.300341 -0.939911 0.503696 0.471698 -0.698472 0.364478 0.371440 -0.742481 0.446720 0.347757 0.335235 1.00000 -19.17438 -19.15075 -19.14186 -19.13630 -19.13560 -19.13088 -19.12900 -19.12775 -19.12710 -1.07920 -1.03749 -1.03402 -1.03119 -1.02258 -1.02090 -1.01511 -1.00890 -1.00224 -0.58064 -0.56869 -0.55672 -0.55002 -0.54486 -0.54323 -0.54184 -0.53486 -0.53086 -0.53032 -0.45287 -0.43320 -0.42666 -0.41920 -0.40901 -0.40426 -0.39887 -0.39348 -0.37831 -0.35066 -0.33981 -0.33707 -0.33473 -0.33271 -0.33073 -0.32747 -0.32483 0.00127 0.02625 0.03192 0.05105 0.05617 0.06844 0.09395 0.09765 0.10093 0.10533 0.10862 0.11964 0.12713 0.13072 0.13412 0.14834 0.14957 0.15363 0.15964 0.16780 0.17380 0.17685 0.18640 0.19017 0.19894 0.20156 0.20472 0.21016 0.21630 0.22485 0.23062 0.23561 0.24187 0.24759 0.25525 0.25992 0.26624 0.27182 0.27290 0.27526 0.27828 0.28467 0.29842 0.30268 0.30683 0.31335 0.32722 0.35406 0.35992 0.37948 0.40116 0.42194 0.45245 0.46484 0.46916 0.48783 0.49052 0.49655 0.50459 0.51845 0.52852 0.54403 0.55191 0.56955 0.57664 0.59061 0.60041 0.61446 0.62213 0.62873 0.63868 0.64325 0.67065 0.69126 0.91130 0.91844 0.92352 0.93408 0.94226 0.96565 0.97775 0.98155 0.99276 0.99594 0.99789 1.00310 1.00557 1.01229 1.02901 1.03564 1.04428 1.06209 1.06725 1.07825 1.08022 1.08620 1.10391 1.10851 1.12879 1.14655 1.15799 1.18965 1.20453 1.22686 1.24572 1.26106 1.27059 1.27581 1.28961 1.29651 1.30732 1.31852 1.32287 1.33475 1.33822 1.35151 1.37560 1.39052 1.40156 1.40919 1.42363 1.43801 1.45270 1.46860 1.47174 1.51951 1.54257 1.55389 1.56752 1.57640 1.58445 1.60010 1.60595 1.62269 1.62897 1.65718 1.66565 1.68365 1.69813 1.71986 1.75126 1.76359 1.78773 1.81707 1.84150 1.88083 1.93934 1.96541 1.96993 2.01588 2.03158 2.03207 2.04892 2.06282 2.08465 2.10724 2.18429 2.22996 2.24284 2.26272 2.27657 2.30810 2.33962 2.36611 2.37839 2.40047 2.45083 2.54400 2.55698 2.56272 2.56337 2.57353 2.58474 2.60443 2.61423 2.68778 2.69135 2.70727 2.73805 2.75104 2.76229 2.78977 2.80354 2.84449 2.85781 2.87975 3.07270 3.07523 3.08333 3.09203 3.09784 3.10693 3.11678 3.11850 3.12885 3.13171 3.14402 3.15412 3.16817 3.18186 3.18759 3.22208 3.26893 3.27817 3.28801 3.29725 3.30123 3.31315 3.31897 3.33495 3.33773 3.37469 3.48589 3.66377 3.66963 3.68174 3.69098 3.71215 3.71815 3.72818 3.76046 3.85206 3.86600 3.87156 3.89617 3.89929 3.90666 3.91237 3.92895 3.93623 3.98446 4.94864 4.97505 4.98137 4.99678 5.00837 5.02565 5.03632 5.05970 5.13579 5.35438 5.37538 5.37840 5.38527 5.40555 5.44504 5.45780 5.49263 5.58426 5.58896 5.63537 5.64858 5.65470 5.67394 5.69886 5.72188 5.74664 5.76548 49.83516 49.85438 49.87128 49.88570 49.90066 49.91115 49.91894 49.93883 49.96956 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 -0.648628 0.326770 0.328074 0.529626 0.324323 0.403639 -0.708084 0.338446 -0.719465 0.523795 0.384898 0.515364 -0.746507 0.410358 -0.646358 0.337912 -0.712892 0.310994 -0.925985 0.507819 0.456239 -0.717844 0.381169 0.374748 -0.763843 0.428541 0.371209 0.335680 1.00000 1.31894117e+00 6.16893156e-01 9.95193635e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3524 1.5680 2.5295 4.4828 -13.4057 -30.9904 -46.1914 -5.8548 -12.0732 8.6953 16.7901 -0.7945 -15.9956 -5.8548 -12.0732 8.6953 -15.3690 -31.8150 25.4382 110.8663 7.3994 3.1559 13.3179 27.4646 -0.6774 17.9524 -1205.6687 -899.1431 -232.4973 10.7341 -163.6959 -55.8529 95.3560 -22.3322 5.0226 -34.6350 -333.5146 -234.6864 97.2832 -47.7050 -18.8373 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.7645183 6.199E-9 8.039E-6 11.9048946,3.6121285,-15.5170231,-8.7798296,3.5110411,1.7099461 C01 [X(H19O9)] 0.0565475 -1.2343047 -1.258518 -0.000000342 0.000001790 0.000007153 0.000003096 -0.000000446 -0.000001653 0.000003785 -0.000004725 0.000003636 -0.000010285 0.000012361 0.000014949 -0.000005571 0.000001433 -0.000012267 -0.000003306 0.000004824 0.000001633 0.000009321 -0.000003133 -0.000002077 0.000000472 0.000006169 -0.000003833 0.000002872 -0.000008655 -0.000012722 0.000002809 -0.000011986 0.000009417 -0.000006299 -0.000003745 -0.000015570 0.000001004 0.000023841 0.000009558 0.000002915 0.000006092 0.000019117 -0.000004263 -0.000005046 -0.000006046 0.000009067 -0.000005294 -0.000006043 -0.000000554 -0.000002809 0.000007136 -0.000008070 0.000000855 -0.000002854 0.000003702 -0.000001586 -0.000002313 -0.000012519 -0.000008705 0.000009866 0.000006501 0.000007187 -0.000003800 0.000011376 0.000002076 -0.000002509 -0.000003627 -0.000003421 0.000013185 0.000007639 0.000007266 -0.000010990 0.000003710 0.000000747 0.000001222 -0.000011285 -0.000025342 -0.000016705 -0.000006771 0.000001423 0.000003585 0.000003368 0.000004650 -0.000004614 0.000001257 0.000004179 0.000003539 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:.2808,-4.0642,-.9759;-.2289,-4.2926,-1.7643;-.0252,-4.682,-.2989;2.6393,-.2849,-.1025;-.9579,4.0869,1.4282;-2.3191,-.1759,1.3933;-2.5983,1.41,.5783;-3.5191,1.6505,.4164;1.8001,-.0222,.3943;1.043,-.67,.1398;-2.2043,1.2238,-.3034;1.4925,.9158,.0766;-.7055,3.1671,1.5755;-1.476,2.6362,1.2786;3.961,-.7319,-.8843;4.508,-1.3066,-.3315;-2.0605,-1.0743,1.6941;-1.6457,-.9426,2.5557;-.1962,-1.4638,-.2604;-.0496,-2.4075,-.5008;-.8537,-1.438,.4759;-1.1302,.7374,-1.6537;-.8273,-.145,-1.349;-1.4633,.6213,-2.5519;.9044,2.2018,-.4393;.4035,2.6206,.3;.2061,1.8376,-1.0227;4.5214,.0302,-1.0842; Gaussian 16 GINC-CIBELES2-006 LAMSABHI Optimization basicity/ CONF143 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:.2808,-4.0642,-.9759;-.2289,-4.2926,-1.7643;-.0252,-4.682,-.2989;2.6393,-.2849,-.1025;-.9579,4.0869,1.4282;-2.3191,-.1759,1.3933;-2.5983,1.41,.5783;-3.5191,1.6505,.4164;1.8001,-.0222,.3943;1.043,-.67,.1398;-2.2043,1.2238,-.3034;1.4925,.9158,.0766;-.7055,3.1671,1.5755;-1.476,2.6362,1.2786;3.961,-.7319,-.8843;4.508,-1.3066,-.3315;-2.0605,-1.0743,1.6941;-1.6457,-.9426,2.5557;-.1962,-1.4638,-.2604;-.0496,-2.4075,-.5008;-.8537,-1.438,.4759;-1.1302,.7374,-1.6537;-.8273,-.145,-1.349;-1.4633,.6213,-2.5519;.9044,2.2018,-.4393;.4035,2.6206,.3;.2061,1.8376,-1.0227;4.5214,.0302,-1.0842; Optimization basicity/ CONF143 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/CONF143/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 1 1 1 4 4 5 6 6 7 7 7 9 9 10 11 12 13 13 15 15 17 17 19 19 22 22 25 25 2 3 20 9 15 13 7 17 8 11 14 10 12 19 22 25 14 26 16 28 18 21 20 21 23 24 26 27 0.9662 0.9663 1.7549 1.01 1.5993 0.9651 1.8048 0.9821 0.9654 0.9835 1.8038 1.0284 1.037 1.5251 1.7926 1.5053 0.9817 1.7763 0.9669 0.9669 0.9653 1.7529 0.9848 0.9875 0.9814 0.965 0.9863 0.9801 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 6 6 6 8 8 11 4 4 10 5 5 14 4 4 16 6 6 18 10 10 20 11 11 23 12 12 26 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 3 20 20 8 11 14 11 14 14 10 12 12 14 26 26 16 28 28 18 21 21 20 21 21 23 24 24 26 27 27 104.6831 110.1681 110.7467 116.2464 100.1731 109.0134 106.1947 119.285 103.1487 109.0324 109.3305 105.9977 105.3083 110.2995 96.1119 110.7423 111.0858 105.0061 105.1739 99.1073 110.6608 116.2235 109.3809 107.8256 101.2457 121.7959 106.6977 107.7146 99.492 104.0158 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 9 7 9 7 9 7 1 17 13 9 7 9 7 9 7 1 17 13 4 6 10 11 12 14 20 21 26 4 6 10 11 12 14 20 21 26 15 17 19 22 25 13 19 19 25 15 17 19 22 25 13 19 19 25 1 4 5 3 6 4 15 11 1 1 4 5 3 6 4 15 11 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 178.9716 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.5317 172.6434 170.9154 174.981 166.794 177.4275 169.4685 171.9276 180.5234 186.4512 177.6327 192.7634 184.0735 179.0263 178.755 177.1771 173.9517 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 2 2 3 3 6 6 8 8 11 11 8 8 11 11 14 14 6 6 8 8 14 14 10 10 12 12 4 4 12 12 4 4 10 10 5 5 14 14 6 6 18 18 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 13 13 13 13 17 17 17 17 19 19 19 19 13 13 13 13 13 13 17 17 17 17 17 17 22 22 22 22 22 22 15 15 15 15 19 19 19 19 25 25 25 25 25 25 25 25 19 19 19 19 10 21 10 21 5 26 5 26 5 26 18 21 18 21 18 21 23 24 23 24 23 24 16 28 16 28 20 21 20 21 26 27 26 27 12 27 12 27 10 20 10 20 -136.7786 99.5931 107.3196 -16.3088 -160.8039 87.9167 -21.6566 -132.9361 95.3642 -15.9153 -116.6195 130.6666 131.005 18.2911 24.5749 -88.139 -3.38 114.1519 -125.0531 -7.5212 106.5374 -135.9307 -94.6807 148.9266 149.8077 33.415 33.0607 156.8112 149.6999 -86.5496 -152.945 99.8768 90.9121 -16.2662 166.1476 -91.3116 -86.1167 16.424 77.3519 -152.3668 -31.2052 99.0761 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00050 0.00088 0.00148 0.00161 0.00172 0.00195 0.00253 0.00335 0.00357 0.00429 0.00507 0.00527 0.00619 0.00656 0.00763 0.00837 0.00922 0.01031 0.01051 0.01155 0.01235 0.01252 0.01315 0.01363 0.01428 0.01495 0.01512 0.01641 0.01724 0.01767 0.01888 0.01962 0.02011 0.02089 0.02156 0.02220 0.02253 0.02436 0.02650 0.02782 0.02909 0.03061 0.03324 0.03566 0.04037 0.04263 0.04870 0.05717 0.06154 0.06454 0.06776 0.06970 0.07819 0.08447 0.08539 0.09131 0.11644 0.32548 0.33475 0.39095 0.39383 0.41929 0.44119 0.45225 0.45484 0.45517 0.46017 0.47050 0.52142 0.52320 0.52333 0.52557 0.52615 0.52663 0.52671 0.52805 0.55880 0.70306 Angle between quadratic step and forces= 76.32 degrees. 1 2 3 0.00113997 0.00000158 0.00000000 0.00000155 0.00000043 0.00000043 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 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 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 1.82591 1.82600 3.31622 1.90863 3.02226 1.82377 3.41050 1.85590 1.82436 1.85855 3.40866 1.94332 1.95965 2.88208 3.38760 2.84463 1.85516 3.35676 1.82726 1.82712 1.82410 3.31243 1.86102 1.86605 1.85454 1.82351 1.86393 1.85205 1.82707 1.92280 1.93289 2.02888 1.74835 1.90264 1.85345 2.08192 1.80029 1.90297 1.90818 1.85001 1.83798 1.92509 1.67747 1.93282 1.93881 1.83270 1.83563 1.72975 1.93140 2.02848 1.90906 1.88191 1.76707 2.12574 1.86223 1.87997 1.73646 1.81542 3.12364 2.99379 3.01320 2.98304 3.05400 2.91110 3.09669 2.95778 3.00070 3.15073 3.25419 3.10027 3.36436 3.21269 3.12460 3.11986 3.09232 3.03603 -2.38724 1.73823 1.87308 -0.28464 -2.80656 1.53444 -0.37798 -2.32017 1.66442 -0.27777 -2.03539 2.28056 2.28647 0.31924 0.42891 -1.53832 -0.05899 1.99233 -2.18259 -0.13127 1.85943 -2.37244 -1.65249 2.59926 2.61464 0.58320 0.57702 2.73687 2.61276 -1.51057 -2.66939 1.74318 1.58671 -0.28390 2.89982 -1.59369 -1.50302 0.28665 1.35005 -2.65930 -0.54463 1.72920 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00002 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 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0.00048 0.00012 -0.00056 -0.00012 -0.00019 -0.00021 0.00001 0.00140 -0.00009 -0.00013 0.00040 0.00000 0.00023 -0.00023 0.00057 0.00035 -0.00068 -0.00009 -0.00017 -0.00041 0.00006 0.00008 -0.00048 -0.00046 -0.00335 -0.00082 -0.00332 -0.00079 -0.00399 -0.00146 0.00047 0.00119 0.00013 0.00086 -0.00055 0.00017 -0.00062 0.00048 -0.00168 -0.00058 0.00018 0.00128 0.00048 0.00055 0.00059 0.00066 -0.00001 0.00012 -0.00010 0.00004 0.00043 0.00005 0.00063 0.00026 0.00229 0.00298 0.00108 0.00177 -0.00035 -0.00045 -0.00025 -0.00035 1.82591 1.82600 3.31625 1.90850 3.02304 1.82378 3.41058 1.85589 1.82437 1.85857 3.40816 1.94331 1.95987 2.88220 3.38711 2.84388 1.85523 3.35745 1.82727 1.82712 1.82410 3.31273 1.86100 1.86602 1.85452 1.82351 1.86392 1.85208 1.82711 1.92300 1.93348 2.02964 1.74845 1.90338 1.85348 2.08009 1.80075 1.90287 1.90825 1.85000 1.83775 1.92325 1.67615 1.93262 1.93872 1.83271 1.83564 1.72991 1.93070 2.02837 1.90901 1.88201 1.76773 2.12643 1.86229 1.88034 1.73694 1.81554 3.12309 2.99367 3.01301 2.98282 3.05401 2.91250 3.09660 2.95766 3.00110 3.15073 3.25441 3.10004 3.36493 3.21303 3.12392 3.11978 3.09215 3.03562 -2.38717 1.73831 1.87260 -0.28510 -2.80991 1.53361 -0.38130 -2.32097 1.66043 -0.27924 -2.03492 2.28176 2.28660 0.32010 0.42836 -1.53814 -0.05961 1.99281 -2.18427 -0.13185 1.85960 -2.37116 -1.65201 2.59981 2.61522 0.58386 0.57701 2.73700 2.61266 -1.51054 -2.66897 1.74323 1.58734 -0.28364 2.90211 -1.59071 -1.50194 0.28843 1.34969 -2.65975 -0.54488 1.72886 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000008 0.007403 0.001140 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.005192e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 590.5564340558 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) -0.0238391518 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.966229 0.000000 0.966276 1.529901 0.000000 4.539579 5.200909 5.145104 0.000000 8.588055 8.996700 8.985895 5.864817 0.000000 5.243266 5.593515 5.332016 5.180313 4.475033 0.000000 6.377364 6.604629 6.670949 5.546917 3.252616 1.804760 0.000000 7.002544 7.134553 7.267687 6.476195 3.676933 2.393786 0.965410 0.000000 4.530233 5.197371 5.052281 1.010004 5.055745 4.241447 4.629327 5.576063 0.000000 3.653252 4.285658 4.174881 1.659833 5.319013 3.622115 4.216337 5.125844 1.028361 0.000000 5.881409 6.038843 6.294983 5.077096 3.570640 2.202600 0.983503 1.558500 4.251409 3.785228 0.000000 5.232208 5.786168 5.812007 1.669994 4.229368 4.177852 4.150976 5.076592 1.037002 1.649455 3.729038 0.000000 7.731381 8.187151 8.098424 5.091178 0.965097 3.716578 2.768541 3.400031 4.224351 4.454436 3.090823 3.485185 0.000000 7.284534 7.669642 7.625549 5.232250 1.547723 2.938016 1.803783 2.426781 4.310707 4.309686 2.242325 3.635516 0.981711 0.000000 4.965490 5.568506 5.642308 1.599309 7.263894 6.703495 7.053417 7.957357 2.609188 3.093070 6.494067 3.119532 6.559647 6.751547 0.000000 5.087992 5.779825 5.651851 2.142000 7.877978 7.131820 7.661981 8.587060 3.083661 3.554307 7.173419 3.768081 7.129599 7.344820 0.966944 0.000000 4.642199 5.066857 4.596687 5.093050 5.284403 0.982100 2.775949 3.344390 4.207218 3.494469 3.048331 4.381883 4.454219 3.779185 6.559251 6.877619 0.000000 5.091948 5.647352 4.975676 5.085322 5.200104 1.546786 3.217516 3.848506 4.170469 3.624997 3.630483 4.410058 4.328429 3.803691 6.581301 6.807095 0.965273 0.000000 2.738899 3.203937 3.222949 3.074871 5.851661 2.983311 3.838168 4.604169 2.547951 1.525131 3.355207 2.937325 5.007514 4.562486 4.267027 4.707337 2.728946 3.209832 0.000000 1.754870 2.276483 2.283552 3.448815 6.835451 3.703811 4.715153 5.417161 3.148378 2.150169 4.227034 3.708896 5.984768 5.535304 4.363494 4.691721 3.261646 3.746385 0.984809 0.000000 3.208064 3.682092 3.436557 3.723658 5.607397 2.140564 3.341384 4.080049 3.009007 2.073805 3.084931 3.347383 4.736941 4.198921 5.052779 5.423745 1.752861 2.279969 0.987473 1.593844 0.000000 5.050298 5.111328 5.694392 4.202408 4.554930 3.395918 2.754887 3.290276 3.654843 3.149633 1.792642 3.147133 4.063469 3.510499 5.354532 6.141226 3.918640 4.561555 2.767478 3.519538 3.056834 0.000000 4.089925 4.211132 4.725532 3.686594 5.063517 3.122025 3.044422 3.685911 3.155592 2.447560 2.205185 2.922247 4.420158 3.880756 4.846525 5.554289 3.412494 4.068573 1.822862 2.538381 2.236778 0.981379 0.000000 5.242089 5.127452 5.938762 4.863317 5.301624 4.114939 3.421692 3.754461 4.443405 3.897972 2.442866 3.966437 4.908233 4.328121 5.833969 6.656026 4.610880 5.344803 3.347263 3.921616 3.712139 0.964961 1.561550 0.000000 6.319743 6.724383 6.947669 3.050787 3.241805 4.404877 3.732409 4.539051 2.538410 2.932867 3.261661 1.505312 2.753700 2.967510 4.260016 5.030572 4.906604 5.035950 3.831432 4.707387 4.144506 2.785416 3.055112 3.544949 0.000000 6.806574 7.242527 7.339635 3.688244 2.297004 4.053211 3.248642 4.042435 2.990654 3.355999 3.019198 2.035289 1.776322 2.119058 5.029700 5.715664 4.654808 4.688755 4.166064 5.111603 4.252552 3.116999 3.447144 3.951636 0.986348 0.000000 5.902424 6.190209 6.563694 3.357409 3.524400 4.033386 3.257379 3.997876 2.829761 2.887854 2.589203 1.926934 3.057656 2.960292 4.552000 5.373051 4.582327 4.895321 3.412059 4.284687 3.754839 1.842352 2.259440 2.569956 0.980064 1.549725 0.000000 5.895592 6.458661 6.594921 2.145985 7.265774 7.278286 7.440222 8.338243 3.097433 3.753313 6.875218 3.362380 6.650888 6.952901 0.966870 1.534260 7.229123 7.226966 5.016633 5.213175 5.786344 5.724016 5.358132 6.190285 4.267844 5.057992 4.678872 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:3.5399,2.2351,.2065;3.6308,2.7092,1.0434;3.6544,2.9128,-.4727;1.7745,-1.8757,-.5634;-4.0857,-1.6519,-.498;-1.5945,2.0498,-.8404;-2.7555,1.2172,.2624;-3.4321,1.7733,.6685;.9513,-1.3426,-.8046;1.0769,-.3713,-.4909;-2.1465,.9522,.9878;.1375,-1.7103,-.2773;-3.2722,-1.2666,-.8461;-3.2328,-.3607,-.4697;3.0963,-2.6947,-.1896;3.7072,-2.7195,-.9387;-.835,2.4297,-1.3338;-.9265,2.0956,-2.2348;1.0734,1.0547,.0499;1.9479,1.5054,.0944;.4734,1.6127,-.5012;-.7855,.3039,1.9578;-.0137,.6397,1.4531;-.6486,.5615,2.8776;-1.0534,-2.0911,.561;-1.8649,-1.8987,.0344;-1.0229,-1.3687,1.2226;2.8907,-3.6209,-.0034; 0.7547513 0.5212313 0.3727567 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.39D-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 -688.764518278340 -688.764518278 1 6.863427394120e+02 -2.796123760990e+03 8.304714355231e+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. 8555 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818864. 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= 3.70D+01 1.09D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.38D-14 1.15D-09 XBig12= 1.25D+00 1.31D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.18D-02 9.24D-03. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 4.02D-05 4.29D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 5.31D-08 1.89D-05. 48 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 5.13D-11 5.47D-07. 4 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 3.36D-14 2.56D-08. 1 vectors produced by pass 7 Test12= 1.38D-14 1.15D-09 XBig12= 4.09D-17 1.23D-09. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 473 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 99.414 0.554 94.244 0.143 -0.682 90.418 91.551 1.127 87.591 -0.466 -0.211 86.231 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4324.400S Tue Aug 1 12:44:33 2023 -19.17438 -19.15075 -19.14186 -19.13630 -19.13560 -19.13088 -19.12900 -19.12775 -19.12710 -1.07920 -1.03749 -1.03402 -1.03119 -1.02258 -1.02090 -1.01511 -1.00890 -1.00224 -0.58064 -0.56869 -0.55672 -0.55002 -0.54486 -0.54323 -0.54184 -0.53486 -0.53086 -0.53032 -0.45287 -0.43320 -0.42666 -0.41920 -0.40901 -0.40426 -0.39887 -0.39348 -0.37831 -0.35066 -0.33981 -0.33707 -0.33473 -0.33271 -0.33073 -0.32747 -0.32483 0.00127 0.02625 0.03192 0.05105 0.05617 0.06844 0.09395 0.09765 0.10093 0.10533 0.10862 0.11964 0.12713 0.13072 0.13412 0.14834 0.14957 0.15363 0.15964 0.16780 0.17380 0.17685 0.18640 0.19017 0.19894 0.20156 0.20472 0.21016 0.21630 0.22485 0.23062 0.23561 0.24187 0.24759 0.25525 0.25992 0.26624 0.27182 0.27290 0.27526 0.27828 0.28467 0.29842 0.30268 0.30683 0.31335 0.32722 0.35406 0.35992 0.37948 0.40116 0.42194 0.45245 0.46484 0.46916 0.48783 0.49052 0.49655 0.50459 0.51845 0.52852 0.54403 0.55191 0.56955 0.57664 0.59061 0.60041 0.61446 0.62213 0.62873 0.63868 0.64325 0.67065 0.69126 0.91130 0.91844 0.92352 0.93408 0.94226 0.96565 0.97775 0.98155 0.99276 0.99594 0.99789 1.00310 1.00557 1.01229 1.02901 1.03564 1.04428 1.06209 1.06725 1.07825 1.08022 1.08620 1.10391 1.10851 1.12879 1.14655 1.15799 1.18965 1.20453 1.22686 1.24572 1.26106 1.27059 1.27581 1.28961 1.29651 1.30732 1.31852 1.32287 1.33475 1.33822 1.35151 1.37560 1.39052 1.40156 1.40919 1.42363 1.43801 1.45270 1.46860 1.47174 1.51951 1.54257 1.55389 1.56752 1.57640 1.58445 1.60010 1.60595 1.62269 1.62897 1.65718 1.66565 1.68365 1.69813 1.71986 1.75126 1.76359 1.78773 1.81707 1.84150 1.88083 1.93934 1.96541 1.96993 2.01588 2.03158 2.03207 2.04892 2.06282 2.08465 2.10724 2.18429 2.22996 2.24284 2.26272 2.27657 2.30810 2.33962 2.36611 2.37839 2.40047 2.45083 2.54400 2.55698 2.56272 2.56337 2.57353 2.58474 2.60443 2.61423 2.68778 2.69135 2.70727 2.73805 2.75104 2.76229 2.78977 2.80354 2.84449 2.85781 2.87975 3.07270 3.07523 3.08333 3.09203 3.09784 3.10693 3.11678 3.11850 3.12885 3.13171 3.14402 3.15412 3.16817 3.18186 3.18759 3.22208 3.26893 3.27817 3.28801 3.29725 3.30123 3.31315 3.31897 3.33495 3.33773 3.37469 3.48589 3.66377 3.66963 3.68174 3.69098 3.71215 3.71815 3.72818 3.76046 3.85206 3.86600 3.87156 3.89617 3.89929 3.90666 3.91237 3.92895 3.93623 3.98446 4.94864 4.97505 4.98138 4.99678 5.00837 5.02565 5.03632 5.05970 5.13579 5.35438 5.37538 5.37840 5.38527 5.40555 5.44504 5.45780 5.49263 5.58426 5.58896 5.63537 5.64858 5.65470 5.67394 5.69886 5.72188 5.74664 5.76548 49.83516 49.85438 49.87128 49.88570 49.90066 49.91115 49.91894 49.93883 49.96956 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 -0.648628 0.326770 0.328075 0.529625 0.324323 0.403639 -0.708084 0.338446 -0.719465 0.523795 0.384898 0.515364 -0.746507 0.410358 -0.646358 0.337912 -0.712892 0.310994 -0.925985 0.507819 0.456239 -0.717844 0.381169 0.374748 -0.763843 0.428541 0.371209 0.335680 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 0.006217 0.015260 0.849320 -0.011826 0.027235 0.001741 0.038073 0.038073 0.035908 1.00000 1.31894123e+00 6.16893128e-01 9.95193519e-01 9.94142973e+01 5.54086767e-01 9.42441698e+01 1.43243445e-01 -6.82168009e-01 9.04183944e+01 -8.6155 -0.0010 -0.0007 0.0006 2.0331 8.6192 23.8092 31.1316 33.7669 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 21.2806 29.9524 33.3425 43.9841 49.1607 60.1356 64.9694 77.2134 94.9629 106.0211 162.5027 180.2083 193.8100 199.3011 200.5953 202.9525 214.0429 218.0882 231.0680 247.5424 248.5090 264.0317 269.2505 279.7967 288.7577 291.9705 309.5164 336.0950 345.8621 373.2123 390.4403 412.7048 432.8176 444.1798 504.1963 555.7946 620.1655 688.4928 697.5892 732.8013 743.1658 768.7496 777.0655 804.3114 842.7791 913.7311 938.9628 994.5660 1329.5427 1595.1709 1598.7586 1600.9475 1601.9301 1607.6957 1619.6542 1632.4584 1656.1211 1700.3323 1748.6892 2389.4897 2603.1777 2941.4628 3329.3650 3369.8283 3391.1345 3413.2416 3453.6789 3482.3027 3497.6291 3535.1322 3771.4660 3777.9753 3828.4822 3829.1921 3831.1204 3836.4474 3846.8363 3855.2638 5.2785 5.1811 5.2999 5.3376 5.1964 5.1515 5.8787 6.1454 6.4881 6.4518 5.6836 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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:.2808,-4.0642,-.9759;-.2289,-4.2926,-1.7643;-.0252,-4.682,-.2989;2.6393,-.2849,-.1025;-.9579,4.0869,1.4282;-2.3191,-.1759,1.3933;-2.5983,1.41,.5783;-3.5191,1.6505,.4164;1.8001,-.0222,.3943;1.043,-.67,.1398;-2.2043,1.2238,-.3034;1.4925,.9158,.0766;-.7055,3.1671,1.5755;-1.476,2.6362,1.2786;3.961,-.7319,-.8843;4.508,-1.3066,-.3315;-2.0605,-1.0743,1.6941;-1.6457,-.9426,2.5557;-.1962,-1.4638,-.2604;-.0496,-2.4075,-.5008;-.8537,-1.438,.4759;-1.1302,.7374,-1.6537;-.8273,-.145,-1.349;-1.4633,.6213,-2.5519;.9044,2.2018,-.4393;.4035,2.6206,.3;.2061,1.8376,-1.0227;4.5214,.0302,-1.0842; 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/ CONF143 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 45 590.5564340558 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) -0.0238391518 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.966229 0.000000 0.966276 1.529901 0.000000 4.539579 5.200909 5.145104 0.000000 8.588055 8.996700 8.985895 5.864817 0.000000 5.243266 5.593515 5.332016 5.180313 4.475033 0.000000 6.377364 6.604629 6.670949 5.546917 3.252616 1.804760 0.000000 7.002544 7.134553 7.267687 6.476195 3.676933 2.393786 0.965410 0.000000 4.530233 5.197371 5.052281 1.010004 5.055745 4.241447 4.629327 5.576063 0.000000 3.653252 4.285658 4.174881 1.659833 5.319013 3.622115 4.216337 5.125844 1.028361 0.000000 5.881409 6.038843 6.294983 5.077096 3.570640 2.202600 0.983503 1.558500 4.251409 3.785228 0.000000 5.232208 5.786168 5.812007 1.669994 4.229368 4.177852 4.150976 5.076592 1.037002 1.649455 3.729038 0.000000 7.731381 8.187151 8.098424 5.091178 0.965097 3.716578 2.768541 3.400031 4.224351 4.454436 3.090823 3.485185 0.000000 7.284534 7.669642 7.625549 5.232250 1.547723 2.938016 1.803783 2.426781 4.310707 4.309686 2.242325 3.635516 0.981711 0.000000 4.965490 5.568506 5.642308 1.599309 7.263894 6.703495 7.053417 7.957357 2.609188 3.093070 6.494067 3.119532 6.559647 6.751547 0.000000 5.087992 5.779825 5.651851 2.142000 7.877978 7.131820 7.661981 8.587060 3.083661 3.554307 7.173419 3.768081 7.129599 7.344820 0.966944 0.000000 4.642199 5.066857 4.596687 5.093050 5.284403 0.982100 2.775949 3.344390 4.207218 3.494469 3.048331 4.381883 4.454219 3.779185 6.559251 6.877619 0.000000 5.091948 5.647352 4.975676 5.085322 5.200104 1.546786 3.217516 3.848506 4.170469 3.624997 3.630483 4.410058 4.328429 3.803691 6.581301 6.807095 0.965273 0.000000 2.738899 3.203937 3.222949 3.074871 5.851661 2.983311 3.838168 4.604169 2.547951 1.525131 3.355207 2.937325 5.007514 4.562486 4.267027 4.707337 2.728946 3.209832 0.000000 1.754870 2.276483 2.283552 3.448815 6.835451 3.703811 4.715153 5.417161 3.148378 2.150169 4.227034 3.708896 5.984768 5.535304 4.363494 4.691721 3.261646 3.746385 0.984809 0.000000 3.208064 3.682092 3.436557 3.723658 5.607397 2.140564 3.341384 4.080049 3.009007 2.073805 3.084931 3.347383 4.736941 4.198921 5.052779 5.423745 1.752861 2.279969 0.987473 1.593844 0.000000 5.050298 5.111328 5.694392 4.202408 4.554930 3.395918 2.754887 3.290276 3.654843 3.149633 1.792642 3.147133 4.063469 3.510499 5.354532 6.141226 3.918640 4.561555 2.767478 3.519538 3.056834 0.000000 4.089925 4.211132 4.725532 3.686594 5.063517 3.122025 3.044422 3.685911 3.155592 2.447560 2.205185 2.922247 4.420158 3.880756 4.846525 5.554289 3.412494 4.068573 1.822862 2.538381 2.236778 0.981379 0.000000 5.242089 5.127452 5.938762 4.863317 5.301624 4.114939 3.421692 3.754461 4.443405 3.897972 2.442866 3.966437 4.908233 4.328121 5.833969 6.656026 4.610880 5.344803 3.347263 3.921616 3.712139 0.964961 1.561550 0.000000 6.319743 6.724383 6.947669 3.050787 3.241805 4.404877 3.732409 4.539051 2.538410 2.932867 3.261661 1.505312 2.753700 2.967510 4.260016 5.030572 4.906604 5.035950 3.831432 4.707387 4.144506 2.785416 3.055112 3.544949 0.000000 6.806574 7.242527 7.339635 3.688244 2.297004 4.053211 3.248642 4.042435 2.990654 3.355999 3.019198 2.035289 1.776322 2.119058 5.029700 5.715664 4.654808 4.688755 4.166064 5.111603 4.252552 3.116999 3.447144 3.951636 0.986348 0.000000 5.902424 6.190209 6.563694 3.357409 3.524400 4.033386 3.257379 3.997876 2.829761 2.887854 2.589203 1.926934 3.057656 2.960292 4.552000 5.373051 4.582327 4.895321 3.412059 4.284687 3.754839 1.842352 2.259440 2.569956 0.980064 1.549725 0.000000 5.895592 6.458661 6.594921 2.145985 7.265774 7.278286 7.440222 8.338243 3.097433 3.753313 6.875218 3.362380 6.650888 6.952901 0.966870 1.534260 7.229123 7.226966 5.016633 5.213175 5.786344 5.724016 5.358132 6.190285 4.267844 5.057992 4.678872 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:3.5399,2.2351,.2065;3.6308,2.7092,1.0434;3.6544,2.9128,-.4727;1.7745,-1.8757,-.5634;-4.0857,-1.6519,-.498;-1.5945,2.0498,-.8404;-2.7555,1.2172,.2624;-3.4321,1.7733,.6685;.9513,-1.3426,-.8046;1.0769,-.3713,-.4909;-2.1465,.9522,.9878;.1375,-1.7103,-.2773;-3.2722,-1.2666,-.8461;-3.2328,-.3607,-.4697;3.0963,-2.6947,-.1896;3.7072,-2.7195,-.9387;-.835,2.4297,-1.3338;-.9265,2.0956,-2.2348;1.0734,1.0547,.0499;1.9479,1.5054,.0944;.4734,1.6127,-.5012;-.7855,.3039,1.9578;-.0137,.6397,1.4531;-.6486,.5615,2.8776;-1.0534,-2.0911,.561;-1.8649,-1.8987,.0344;-1.0229,-1.3687,1.2226;2.8907,-3.6209,-.0034; 0.7547513 0.5212313 0.3727567 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.39D-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 -688.764518278337 -688.764518278 1 6.863427444869e+02 -2.796123762416e+03 8.304714318742e+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. PT82.900S Tue Aug 1 12:44:44 2023 -19.17438 -19.15075 -19.14186 -19.13630 -19.13560 -19.13088 -19.12900 -19.12775 -19.12710 -1.07920 -1.03749 -1.03402 -1.03119 -1.02258 -1.02090 -1.01511 -1.00890 -1.00224 -0.58064 -0.56869 -0.55672 -0.55002 -0.54486 -0.54323 -0.54184 -0.53486 -0.53086 -0.53032 -0.45287 -0.43320 -0.42666 -0.41920 -0.40901 -0.40426 -0.39887 -0.39348 -0.37831 -0.35066 -0.33981 -0.33707 -0.33473 -0.33271 -0.33073 -0.32747 -0.32483 0.00127 0.02625 0.03192 0.05105 0.05617 0.06844 0.09395 0.09765 0.10093 0.10533 0.10862 0.11964 0.12713 0.13072 0.13412 0.14834 0.14957 0.15363 0.15964 0.16780 0.17380 0.17685 0.18640 0.19017 0.19894 0.20156 0.20472 0.21016 0.21630 0.22485 0.23062 0.23561 0.24187 0.24759 0.25525 0.25992 0.26624 0.27182 0.27290 0.27526 0.27828 0.28467 0.29842 0.30268 0.30683 0.31335 0.32722 0.35406 0.35992 0.37948 0.40116 0.42194 0.45245 0.46484 0.46916 0.48783 0.49052 0.49655 0.50459 0.51845 0.52852 0.54403 0.55191 0.56955 0.57664 0.59061 0.60041 0.61446 0.62213 0.62873 0.63868 0.64325 0.67065 0.69126 0.91130 0.91844 0.92352 0.93408 0.94226 0.96565 0.97775 0.98155 0.99276 0.99594 0.99789 1.00310 1.00557 1.01229 1.02901 1.03564 1.04428 1.06209 1.06725 1.07825 1.08022 1.08620 1.10391 1.10851 1.12879 1.14655 1.15799 1.18965 1.20453 1.22686 1.24572 1.26106 1.27059 1.27581 1.28961 1.29651 1.30732 1.31852 1.32287 1.33475 1.33822 1.35151 1.37560 1.39052 1.40156 1.40919 1.42363 1.43801 1.45270 1.46860 1.47174 1.51951 1.54257 1.55389 1.56752 1.57640 1.58445 1.60010 1.60595 1.62269 1.62897 1.65718 1.66565 1.68365 1.69813 1.71986 1.75126 1.76359 1.78773 1.81707 1.84150 1.88083 1.93934 1.96541 1.96993 2.01588 2.03158 2.03207 2.04892 2.06282 2.08465 2.10724 2.18429 2.22996 2.24284 2.26272 2.27657 2.30810 2.33962 2.36611 2.37839 2.40047 2.45083 2.54400 2.55698 2.56272 2.56337 2.57353 2.58474 2.60443 2.61423 2.68778 2.69135 2.70727 2.73805 2.75104 2.76229 2.78977 2.80354 2.84449 2.85781 2.87975 3.07270 3.07523 3.08333 3.09203 3.09784 3.10693 3.11678 3.11850 3.12885 3.13171 3.14402 3.15412 3.16817 3.18186 3.18759 3.22208 3.26893 3.27817 3.28801 3.29725 3.30123 3.31315 3.31897 3.33495 3.33773 3.37469 3.48589 3.66377 3.66963 3.68174 3.69098 3.71215 3.71815 3.72818 3.76046 3.85206 3.86600 3.87156 3.89617 3.89929 3.90666 3.91237 3.92895 3.93623 3.98446 4.94864 4.97505 4.98137 4.99678 5.00837 5.02565 5.03632 5.05970 5.13579 5.35438 5.37538 5.37840 5.38527 5.40555 5.44504 5.45780 5.49263 5.58426 5.58896 5.63537 5.64858 5.65470 5.67394 5.69886 5.72188 5.74664 5.76548 49.83516 49.85438 49.87128 49.88570 49.90066 49.91115 49.91894 49.93883 49.96956 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 -0.648628 0.326770 0.328074 0.529626 0.324323 0.403639 -0.708084 0.338446 -0.719465 0.523795 0.384898 0.515364 -0.746507 0.410358 -0.646358 0.337912 -0.712892 0.310994 -0.925985 0.507819 0.456239 -0.717844 0.381169 0.374748 -0.763843 0.428541 0.371209 0.335680 1.00000 3.3524 1.5680 2.5295 4.4828 -13.4057 -30.9904 -46.1914 -5.8549 -12.0732 8.6953 16.7901 -0.7945 -15.9956 -5.8549 -12.0732 8.6953 -15.3690 -31.8150 25.4382 110.8663 7.3994 3.1559 13.3179 27.4646 -0.6774 17.9524 -1205.6687 -899.1431 -232.4973 10.7341 -163.6959 -55.8529 95.3560 -22.3322 5.0226 -34.6350 -333.5146 -234.6864 97.2832 -47.7050 -18.8373 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-006 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF143 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7645183 RMSD=1.087e-09 Dipole=0.0565475,-1.2343048,-1.258518 Quadrupole=11.9048952,3.6121277,-15.5170229,-8.7798302,3.5110408,1.7099464 PG=C01 [X(H19O9)] 0 0.2808473865 -4.0641711841 -0.975884998 0 -0.2288578127 -4.2926164611 -1.7643087728 0 -0.0251973866 -4.6819657494 -0.2988650252 0 2.6393035722 -0.2849237832 -0.1025305528 0 -0.957880663 4.0869312678 1.428231536 0 -2.3191363224 -0.1758949075 1.3933412052 0 -2.5982706406 1.4099532204 0.578276888 0 -3.5190988618 1.6505211125 0.4163522978 0 1.8001079619 -0.0222097716 0.3942996155 0 1.0430381986 -0.6699735222 0.1397927039 0 -2.2042697807 1.2238312209 -0.3034263755 0 1.4925411589 0.9157939407 0.0766118557 0 -0.7054785165 3.1671388922 1.575500505 0 -1.4760163131 2.6362087008 1.2786160362 0 3.9610118354 -0.7318913683 -0.884256696 0 4.5079523312 -1.3066275154 -0.3315223685 0 -2.0604924333 -1.0743153883 1.6941148448 0 -1.6457307744 -0.9426496403 2.5557344944 0 -0.1962216906 -1.4637885128 -0.2603546812 0 -0.0496472851 -2.4074881307 -0.5007618342 0 -0.8537426095 -1.4380272794 0.4759234253 0 -1.130170414 0.7374013226 -1.6537085221 0 -0.827339262 -0.1449664047 -1.3490349776 0 -1.463294138 0.6213093706 -2.5518739348 0 0.9043523369 2.2018065281 -0.4393055674 0 0.4034833135 2.6206229178 0.3000224587 0 0.2061107191 1.8375943276 -1.0226865225 0 4.5213759311 0.0302377496 -1.0842279419 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:.2808,-4.0642,-.9759;-.2289,-4.2926,-1.7643;-.0252,-4.682,-.2989;2.6393,-.2849,-.1025;-.9579,4.0869,1.4282;-2.3191,-.1759,1.3933;-2.5983,1.41,.5783;-3.5191,1.6505,.4164;1.8001,-.0222,.3943;1.043,-.67,.1398;-2.2043,1.2238,-.3034;1.4925,.9158,.0766;-.7055,3.1671,1.5755;-1.476,2.6362,1.2786;3.961,-.7319,-.8843;4.508,-1.3066,-.3315;-2.0605,-1.0743,1.6941;-1.6457,-.9426,2.5557;-.1962,-1.4638,-.2604;-.0496,-2.4075,-.5008;-.8537,-1.438,.4759;-1.1302,.7374,-1.6537;-.8273,-.145,-1.349;-1.4633,.6213,-2.5519;.9044,2.2018,-.4393;.4035,2.6206,.3;.2061,1.8376,-1.0227;4.5214,.0302,-1.0842; 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/ CONF143 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 45 590.5564340558 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) -0.0238391518 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.966229 0.000000 0.966276 1.529901 0.000000 4.539579 5.200909 5.145104 0.000000 8.588055 8.996700 8.985895 5.864817 0.000000 5.243266 5.593515 5.332016 5.180313 4.475033 0.000000 6.377364 6.604629 6.670949 5.546917 3.252616 1.804760 0.000000 7.002544 7.134553 7.267687 6.476195 3.676933 2.393786 0.965410 0.000000 4.530233 5.197371 5.052281 1.010004 5.055745 4.241447 4.629327 5.576063 0.000000 3.653252 4.285658 4.174881 1.659833 5.319013 3.622115 4.216337 5.125844 1.028361 0.000000 5.881409 6.038843 6.294983 5.077096 3.570640 2.202600 0.983503 1.558500 4.251409 3.785228 0.000000 5.232208 5.786168 5.812007 1.669994 4.229368 4.177852 4.150976 5.076592 1.037002 1.649455 3.729038 0.000000 7.731381 8.187151 8.098424 5.091178 0.965097 3.716578 2.768541 3.400031 4.224351 4.454436 3.090823 3.485185 0.000000 7.284534 7.669642 7.625549 5.232250 1.547723 2.938016 1.803783 2.426781 4.310707 4.309686 2.242325 3.635516 0.981711 0.000000 4.965490 5.568506 5.642308 1.599309 7.263894 6.703495 7.053417 7.957357 2.609188 3.093070 6.494067 3.119532 6.559647 6.751547 0.000000 5.087992 5.779825 5.651851 2.142000 7.877978 7.131820 7.661981 8.587060 3.083661 3.554307 7.173419 3.768081 7.129599 7.344820 0.966944 0.000000 4.642199 5.066857 4.596687 5.093050 5.284403 0.982100 2.775949 3.344390 4.207218 3.494469 3.048331 4.381883 4.454219 3.779185 6.559251 6.877619 0.000000 5.091948 5.647352 4.975676 5.085322 5.200104 1.546786 3.217516 3.848506 4.170469 3.624997 3.630483 4.410058 4.328429 3.803691 6.581301 6.807095 0.965273 0.000000 2.738899 3.203937 3.222949 3.074871 5.851661 2.983311 3.838168 4.604169 2.547951 1.525131 3.355207 2.937325 5.007514 4.562486 4.267027 4.707337 2.728946 3.209832 0.000000 1.754870 2.276483 2.283552 3.448815 6.835451 3.703811 4.715153 5.417161 3.148378 2.150169 4.227034 3.708896 5.984768 5.535304 4.363494 4.691721 3.261646 3.746385 0.984809 0.000000 3.208064 3.682092 3.436557 3.723658 5.607397 2.140564 3.341384 4.080049 3.009007 2.073805 3.084931 3.347383 4.736941 4.198921 5.052779 5.423745 1.752861 2.279969 0.987473 1.593844 0.000000 5.050298 5.111328 5.694392 4.202408 4.554930 3.395918 2.754887 3.290276 3.654843 3.149633 1.792642 3.147133 4.063469 3.510499 5.354532 6.141226 3.918640 4.561555 2.767478 3.519538 3.056834 0.000000 4.089925 4.211132 4.725532 3.686594 5.063517 3.122025 3.044422 3.685911 3.155592 2.447560 2.205185 2.922247 4.420158 3.880756 4.846525 5.554289 3.412494 4.068573 1.822862 2.538381 2.236778 0.981379 0.000000 5.242089 5.127452 5.938762 4.863317 5.301624 4.114939 3.421692 3.754461 4.443405 3.897972 2.442866 3.966437 4.908233 4.328121 5.833969 6.656026 4.610880 5.344803 3.347263 3.921616 3.712139 0.964961 1.561550 0.000000 6.319743 6.724383 6.947669 3.050787 3.241805 4.404877 3.732409 4.539051 2.538410 2.932867 3.261661 1.505312 2.753700 2.967510 4.260016 5.030572 4.906604 5.035950 3.831432 4.707387 4.144506 2.785416 3.055112 3.544949 0.000000 6.806574 7.242527 7.339635 3.688244 2.297004 4.053211 3.248642 4.042435 2.990654 3.355999 3.019198 2.035289 1.776322 2.119058 5.029700 5.715664 4.654808 4.688755 4.166064 5.111603 4.252552 3.116999 3.447144 3.951636 0.986348 0.000000 5.902424 6.190209 6.563694 3.357409 3.524400 4.033386 3.257379 3.997876 2.829761 2.887854 2.589203 1.926934 3.057656 2.960292 4.552000 5.373051 4.582327 4.895321 3.412059 4.284687 3.754839 1.842352 2.259440 2.569956 0.980064 1.549725 0.000000 5.895592 6.458661 6.594921 2.145985 7.265774 7.278286 7.440222 8.338243 3.097433 3.753313 6.875218 3.362380 6.650888 6.952901 0.966870 1.534260 7.229123 7.226966 5.016633 5.213175 5.786344 5.724016 5.358132 6.190285 4.267844 5.057992 4.678872 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:3.5399,2.2351,.2065;3.6308,2.7092,1.0434;3.6544,2.9128,-.4727;1.7745,-1.8757,-.5634;-4.0857,-1.6519,-.498;-1.5945,2.0498,-.8404;-2.7555,1.2172,.2624;-3.4321,1.7733,.6685;.9513,-1.3426,-.8046;1.0769,-.3713,-.4909;-2.1465,.9522,.9878;.1375,-1.7103,-.2773;-3.2722,-1.2666,-.8461;-3.2328,-.3607,-.4697;3.0963,-2.6947,-.1896;3.7072,-2.7195,-.9387;-.835,2.4297,-1.3338;-.9265,2.0956,-2.2348;1.0734,1.0547,.0499;1.9479,1.5054,.0944;.4734,1.6127,-.5012;-.7855,.3039,1.9578;-.0137,.6397,1.4531;-.6486,.5615,2.8776;-1.0534,-2.0911,.561;-1.8649,-1.8987,.0344;-1.0229,-1.3687,1.2226;2.8907,-3.6209,-.0034; 0.7547513 0.5212313 0.3727567 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.39D-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 -688.764518278337 -688.764518278 1 6.863427444869e+02 -2.796123762416e+03 8.304714318742e+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. PT1438.700S Tue Aug 1 12:48:08 2023 -19.17438 -19.15075 -19.14186 -19.13630 -19.13560 -19.13088 -19.12900 -19.12775 -19.12710 -1.07920 -1.03749 -1.03402 -1.03119 -1.02258 -1.02090 -1.01511 -1.00890 -1.00224 -0.58064 -0.56869 -0.55672 -0.55002 -0.54486 -0.54323 -0.54184 -0.53486 -0.53086 -0.53032 -0.45287 -0.43320 -0.42666 -0.41920 -0.40901 -0.40426 -0.39887 -0.39348 -0.37831 -0.35066 -0.33981 -0.33707 -0.33473 -0.33271 -0.33073 -0.32747 -0.32483 0.00127 0.02625 0.03192 0.05105 0.05617 0.06844 0.09395 0.09765 0.10093 0.10533 0.10862 0.11964 0.12713 0.13072 0.13412 0.14834 0.14957 0.15363 0.15964 0.16780 0.17380 0.17685 0.18640 0.19017 0.19894 0.20156 0.20472 0.21016 0.21630 0.22485 0.23062 0.23561 0.24187 0.24759 0.25525 0.25992 0.26624 0.27182 0.27290 0.27526 0.27828 0.28467 0.29842 0.30268 0.30683 0.31335 0.32722 0.35406 0.35992 0.37948 0.40116 0.42194 0.45245 0.46484 0.46916 0.48783 0.49052 0.49655 0.50459 0.51845 0.52852 0.54403 0.55191 0.56955 0.57664 0.59061 0.60041 0.61446 0.62213 0.62873 0.63868 0.64325 0.67065 0.69126 0.91130 0.91844 0.92352 0.93408 0.94226 0.96565 0.97775 0.98155 0.99276 0.99594 0.99789 1.00310 1.00557 1.01229 1.02901 1.03564 1.04428 1.06209 1.06725 1.07825 1.08022 1.08620 1.10391 1.10851 1.12879 1.14655 1.15799 1.18965 1.20453 1.22686 1.24572 1.26106 1.27059 1.27581 1.28961 1.29651 1.30732 1.31852 1.32287 1.33475 1.33822 1.35151 1.37560 1.39052 1.40156 1.40919 1.42363 1.43801 1.45270 1.46860 1.47174 1.51951 1.54257 1.55389 1.56752 1.57640 1.58445 1.60010 1.60595 1.62269 1.62897 1.65718 1.66565 1.68365 1.69813 1.71986 1.75126 1.76359 1.78773 1.81707 1.84150 1.88083 1.93934 1.96541 1.96993 2.01588 2.03158 2.03207 2.04892 2.06282 2.08465 2.10724 2.18429 2.22996 2.24284 2.26272 2.27657 2.30810 2.33962 2.36611 2.37839 2.40047 2.45083 2.54400 2.55698 2.56272 2.56337 2.57353 2.58474 2.60443 2.61423 2.68778 2.69135 2.70727 2.73805 2.75104 2.76229 2.78977 2.80354 2.84449 2.85781 2.87975 3.07270 3.07523 3.08333 3.09203 3.09784 3.10693 3.11678 3.11850 3.12885 3.13171 3.14402 3.15412 3.16817 3.18186 3.18759 3.22208 3.26893 3.27817 3.28801 3.29725 3.30123 3.31315 3.31897 3.33495 3.33773 3.37469 3.48589 3.66377 3.66963 3.68174 3.69098 3.71215 3.71815 3.72818 3.76046 3.85206 3.86600 3.87156 3.89617 3.89929 3.90666 3.91237 3.92895 3.93623 3.98446 4.94864 4.97505 4.98137 4.99678 5.00837 5.02565 5.03632 5.05970 5.13579 5.35438 5.37538 5.37840 5.38527 5.40555 5.44504 5.45780 5.49263 5.58426 5.58896 5.63537 5.64858 5.65470 5.67394 5.69886 5.72188 5.74664 5.76548 49.83516 49.85438 49.87128 49.88570 49.90066 49.91115 49.91894 49.93883 49.96956 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 -0.648628 0.326770 0.328074 0.529626 0.324323 0.403639 -0.708084 0.338446 -0.719465 0.523795 0.384898 0.515364 -0.746507 0.410358 -0.646358 0.337912 -0.712892 0.310994 -0.925985 0.507819 0.456239 -0.717844 0.381169 0.374748 -0.763843 0.428541 0.371209 0.335680 1.00000 3.3524 1.5680 2.5295 4.4828 -13.4057 -30.9904 -46.1914 -5.8549 -12.0732 8.6953 16.7901 -0.7945 -15.9956 -5.8549 -12.0732 8.6953 -15.3690 -31.8150 25.4382 110.8663 7.3994 3.1559 13.3179 27.4646 -0.6774 17.9524 -1205.6687 -899.1431 -232.4973 10.7341 -163.6959 -55.8529 95.3560 -22.3322 5.0226 -34.6350 -333.5146 -234.6864 97.2832 -47.7050 -18.8373 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-006 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/CONF143 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7645183 RMSD=1.087e-09 Dipole=0.0565475,-1.2343048,-1.258518 Quadrupole=11.9048952,3.6121277,-15.5170229,-8.7798302,3.5110408,1.7099464 PG=C01 [X(H19O9)] 0 0.2808473865 -4.0641711841 -0.975884998 0 -0.2288578127 -4.2926164611 -1.7643087728 0 -0.0251973866 -4.6819657494 -0.2988650252 0 2.6393035722 -0.2849237832 -0.1025305528 0 -0.957880663 4.0869312678 1.428231536 0 -2.3191363224 -0.1758949075 1.3933412052 0 -2.5982706406 1.4099532204 0.578276888 0 -3.5190988618 1.6505211125 0.4163522978 0 1.8001079619 -0.0222097716 0.3942996155 0 1.0430381986 -0.6699735222 0.1397927039 0 -2.2042697807 1.2238312209 -0.3034263755 0 1.4925411589 0.9157939407 0.0766118557 0 -0.7054785165 3.1671388922 1.575500505 0 -1.4760163131 2.6362087008 1.2786160362 0 3.9610118354 -0.7318913683 -0.884256696 0 4.5079523312 -1.3066275154 -0.3315223685 0 -2.0604924333 -1.0743153883 1.6941148448 0 -1.6457307744 -0.9426496403 2.5557344944 0 -0.1962216906 -1.4637885128 -0.2603546812 0 -0.0496472851 -2.4074881307 -0.5007618342 0 -0.8537426095 -1.4380272794 0.4759234253 0 -1.130170414 0.7374013226 -1.6537085221 0 -0.827339262 -0.1449664047 -1.3490349776 0 -1.463294138 0.6213093706 -2.5518739348 0 0.9043523369 2.2018065281 -0.4393055674 0 0.4034833135 2.6206229178 0.3000224587 0 0.2061107191 1.8375943276 -1.0226865225 0 4.5213759311 0.0302377496 -1.0842279419 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:.2808,-4.0642,-.9759;-.2289,-4.2926,-1.7643;-.0252,-4.682,-.2989;2.6393,-.2849,-.1025;-.9579,4.0869,1.4282;-2.3191,-.1759,1.3933;-2.5983,1.41,.5783;-3.5191,1.6505,.4164;1.8001,-.0222,.3943;1.043,-.67,.1398;-2.2043,1.2238,-.3034;1.4925,.9158,.0766;-.7055,3.1671,1.5755;-1.476,2.6362,1.2786;3.961,-.7319,-.8843;4.508,-1.3066,-.3315;-2.0605,-1.0743,1.6941;-1.6457,-.9426,2.5557;-.1962,-1.4638,-.2604;-.0496,-2.4075,-.5008;-.8537,-1.438,.4759;-1.1302,.7374,-1.6537;-.8273,-.145,-1.349;-1.4633,.6213,-2.5519;.9044,2.2018,-.4393;.4035,2.6206,.3;.2061,1.8376,-1.0227;4.5214,.0302,-1.0842; 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/ CONF143 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 45 590.5564340558 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) -0.0238391518 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.966229 0.000000 0.966276 1.529901 0.000000 4.539579 5.200909 5.145104 0.000000 8.588055 8.996700 8.985895 5.864817 0.000000 5.243266 5.593515 5.332016 5.180313 4.475033 0.000000 6.377364 6.604629 6.670949 5.546917 3.252616 1.804760 0.000000 7.002544 7.134553 7.267687 6.476195 3.676933 2.393786 0.965410 0.000000 4.530233 5.197371 5.052281 1.010004 5.055745 4.241447 4.629327 5.576063 0.000000 3.653252 4.285658 4.174881 1.659833 5.319013 3.622115 4.216337 5.125844 1.028361 0.000000 5.881409 6.038843 6.294983 5.077096 3.570640 2.202600 0.983503 1.558500 4.251409 3.785228 0.000000 5.232208 5.786168 5.812007 1.669994 4.229368 4.177852 4.150976 5.076592 1.037002 1.649455 3.729038 0.000000 7.731381 8.187151 8.098424 5.091178 0.965097 3.716578 2.768541 3.400031 4.224351 4.454436 3.090823 3.485185 0.000000 7.284534 7.669642 7.625549 5.232250 1.547723 2.938016 1.803783 2.426781 4.310707 4.309686 2.242325 3.635516 0.981711 0.000000 4.965490 5.568506 5.642308 1.599309 7.263894 6.703495 7.053417 7.957357 2.609188 3.093070 6.494067 3.119532 6.559647 6.751547 0.000000 5.087992 5.779825 5.651851 2.142000 7.877978 7.131820 7.661981 8.587060 3.083661 3.554307 7.173419 3.768081 7.129599 7.344820 0.966944 0.000000 4.642199 5.066857 4.596687 5.093050 5.284403 0.982100 2.775949 3.344390 4.207218 3.494469 3.048331 4.381883 4.454219 3.779185 6.559251 6.877619 0.000000 5.091948 5.647352 4.975676 5.085322 5.200104 1.546786 3.217516 3.848506 4.170469 3.624997 3.630483 4.410058 4.328429 3.803691 6.581301 6.807095 0.965273 0.000000 2.738899 3.203937 3.222949 3.074871 5.851661 2.983311 3.838168 4.604169 2.547951 1.525131 3.355207 2.937325 5.007514 4.562486 4.267027 4.707337 2.728946 3.209832 0.000000 1.754870 2.276483 2.283552 3.448815 6.835451 3.703811 4.715153 5.417161 3.148378 2.150169 4.227034 3.708896 5.984768 5.535304 4.363494 4.691721 3.261646 3.746385 0.984809 0.000000 3.208064 3.682092 3.436557 3.723658 5.607397 2.140564 3.341384 4.080049 3.009007 2.073805 3.084931 3.347383 4.736941 4.198921 5.052779 5.423745 1.752861 2.279969 0.987473 1.593844 0.000000 5.050298 5.111328 5.694392 4.202408 4.554930 3.395918 2.754887 3.290276 3.654843 3.149633 1.792642 3.147133 4.063469 3.510499 5.354532 6.141226 3.918640 4.561555 2.767478 3.519538 3.056834 0.000000 4.089925 4.211132 4.725532 3.686594 5.063517 3.122025 3.044422 3.685911 3.155592 2.447560 2.205185 2.922247 4.420158 3.880756 4.846525 5.554289 3.412494 4.068573 1.822862 2.538381 2.236778 0.981379 0.000000 5.242089 5.127452 5.938762 4.863317 5.301624 4.114939 3.421692 3.754461 4.443405 3.897972 2.442866 3.966437 4.908233 4.328121 5.833969 6.656026 4.610880 5.344803 3.347263 3.921616 3.712139 0.964961 1.561550 0.000000 6.319743 6.724383 6.947669 3.050787 3.241805 4.404877 3.732409 4.539051 2.538410 2.932867 3.261661 1.505312 2.753700 2.967510 4.260016 5.030572 4.906604 5.035950 3.831432 4.707387 4.144506 2.785416 3.055112 3.544949 0.000000 6.806574 7.242527 7.339635 3.688244 2.297004 4.053211 3.248642 4.042435 2.990654 3.355999 3.019198 2.035289 1.776322 2.119058 5.029700 5.715664 4.654808 4.688755 4.166064 5.111603 4.252552 3.116999 3.447144 3.951636 0.986348 0.000000 5.902424 6.190209 6.563694 3.357409 3.524400 4.033386 3.257379 3.997876 2.829761 2.887854 2.589203 1.926934 3.057656 2.960292 4.552000 5.373051 4.582327 4.895321 3.412059 4.284687 3.754839 1.842352 2.259440 2.569956 0.980064 1.549725 0.000000 5.895592 6.458661 6.594921 2.145985 7.265774 7.278286 7.440222 8.338243 3.097433 3.753313 6.875218 3.362380 6.650888 6.952901 0.966870 1.534260 7.229123 7.226966 5.016633 5.213175 5.786344 5.724016 5.358132 6.190285 4.267844 5.057992 4.678872 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:3.5399,2.2351,.2065;3.6308,2.7092,1.0434;3.6544,2.9128,-.4727;1.7745,-1.8757,-.5634;-4.0857,-1.6519,-.498;-1.5945,2.0498,-.8404;-2.7555,1.2172,.2624;-3.4321,1.7733,.6685;.9513,-1.3426,-.8046;1.0769,-.3713,-.4909;-2.1465,.9522,.9878;.1375,-1.7103,-.2773;-3.2722,-1.2666,-.8461;-3.2328,-.3607,-.4697;3.0963,-2.6947,-.1896;3.7072,-2.7195,-.9387;-.835,2.4297,-1.3338;-.9265,2.0956,-2.2348;1.0734,1.0547,.0499;1.9479,1.5054,.0944;.4734,1.6127,-.5012;-.7855,.3039,1.9578;-.0137,.6397,1.4531;-.6486,.5615,2.8776;-1.0534,-2.0911,.561;-1.8649,-1.8987,.0344;-1.0229,-1.3687,1.2226;2.8907,-3.6209,-.0034; 0.7547513 0.5212313 0.3727567 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= 1.65D-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= 566 566 566 566 566 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.771877326407 -688.788970384629 -0.017093058223 -688.789036990709 -0.000066606080 -688.789049685195 -0.000012694486 -688.789056490396 -0.000006805201 -688.789056545031 -0.000000054634 -688.789056575676 -0.000000030645 -688.789056575751 -0.000000000075 -688.789056575837 -0.000000000086 -688.789056576 9 6.862852584523e+02 -2.796212313253e+03 8.305929304477e+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. PT1219.700S Tue Aug 1 12:50:41 2023 -19.17404 -19.15045 -19.14159 -19.13616 -19.13537 -19.13067 -19.12894 -19.12763 -19.12695 -1.07837 -1.03654 -1.03313 -1.03026 -1.02163 -1.02007 -1.01420 -1.00792 -1.00130 -0.57967 -0.56783 -0.55584 -0.54890 -0.54394 -0.54221 -0.54080 -0.53381 -0.52993 -0.52932 -0.45283 -0.43330 -0.42674 -0.41935 -0.40926 -0.40444 -0.39911 -0.39375 -0.37859 -0.35103 -0.34009 -0.33739 -0.33497 -0.33296 -0.33097 -0.32780 -0.32510 0.00029 0.02525 0.03087 0.04915 0.05455 0.06686 0.09234 0.09613 0.09956 0.10402 0.10740 0.11780 0.12571 0.12969 0.13301 0.14672 0.14849 0.15205 0.15782 0.16610 0.17243 0.17557 0.18430 0.18805 0.19681 0.19970 0.20254 0.20733 0.21371 0.22138 0.22769 0.23126 0.23719 0.24413 0.25260 0.25716 0.26312 0.26918 0.26985 0.27155 0.27514 0.28043 0.29042 0.29778 0.30087 0.30790 0.31744 0.34259 0.34877 0.35825 0.38291 0.40385 0.42540 0.44762 0.45492 0.47251 0.47534 0.47838 0.48417 0.48779 0.49603 0.50238 0.50723 0.51972 0.52945 0.53244 0.54068 0.54426 0.55811 0.56443 0.57305 0.58193 0.59278 0.60329 0.62159 0.62797 0.64324 0.65533 0.66629 0.67907 0.68550 0.69086 0.70870 0.71461 0.71896 0.72579 0.74573 0.75049 0.76390 0.77759 0.78855 0.79230 0.79611 0.81031 0.81174 0.82629 0.82837 0.83609 0.84765 0.86396 0.87083 0.87599 0.87821 0.88604 0.89415 0.90673 0.90865 0.91544 0.92021 0.92867 0.93356 0.94420 0.95631 0.96602 0.96966 0.97344 0.98779 0.99034 0.99983 1.00941 1.01828 1.02101 1.02626 1.02996 1.04049 1.04804 1.05589 1.06141 1.07307 1.07783 1.08606 1.09192 1.11510 1.12212 1.13072 1.13813 1.13824 1.15217 1.15657 1.16827 1.17245 1.18575 1.19079 1.19675 1.20466 1.21683 1.22888 1.23157 1.24154 1.24804 1.26062 1.27000 1.28709 1.29619 1.30588 1.32354 1.32768 1.33401 1.33955 1.35550 1.37725 1.38773 1.40207 1.42147 1.42891 1.43848 1.44547 1.45202 1.49491 1.50991 1.51839 1.52412 1.53077 1.54617 1.54964 1.55085 1.55861 1.57254 1.58025 1.58615 1.60848 1.61327 1.63750 1.64039 1.68126 1.68727 1.70347 1.71603 1.72725 1.74833 1.75666 1.79029 1.80376 1.83339 1.86077 1.92026 1.92521 1.93643 1.98441 2.02492 2.06180 2.09046 2.16827 2.17778 2.19050 2.21353 2.23375 2.24296 2.28658 2.31950 2.35108 2.41966 2.66268 2.68443 2.69461 2.70985 2.71822 2.72331 2.74556 2.75586 2.76671 2.78005 2.79466 2.82912 2.87709 2.89855 2.90926 2.93490 2.97211 3.02413 3.06289 3.07584 3.09884 3.11408 3.12824 3.14048 3.15874 3.16216 3.17606 3.20804 3.22122 3.22371 3.23721 3.25123 3.26252 3.28494 3.29735 3.31969 3.32402 3.33213 3.34053 3.34972 3.36772 3.37265 3.38674 3.39852 3.40746 3.41099 3.42381 3.43531 3.44827 3.46029 3.46557 3.47782 3.48468 3.49219 3.50405 3.50541 3.52016 3.53480 3.55439 3.57313 3.59200 3.60558 3.61689 3.63767 3.65935 3.66312 3.73448 3.79522 3.83032 3.86135 3.92746 3.92868 3.96651 3.97453 3.99015 4.00616 4.01399 4.02389 4.03621 4.04185 4.05039 4.06737 4.08337 4.14924 4.16028 4.17088 4.17417 4.18473 4.19630 4.20751 4.22413 4.22898 4.25577 4.26788 4.30734 4.33470 4.35767 4.36781 4.38700 4.40793 4.43835 4.46896 4.55187 4.55935 4.62675 4.64007 4.64271 4.65107 4.68200 4.72618 4.74007 4.74840 4.75842 4.82840 4.84152 4.85275 4.85898 4.87056 4.88265 4.89714 4.91905 5.03078 5.04543 5.05021 5.08726 5.09560 5.10621 5.12026 5.12843 5.14305 5.16003 5.16396 5.17770 5.19448 5.20945 5.21573 5.22214 5.23366 5.24764 5.26692 5.27559 5.28507 5.30068 5.31975 5.32526 5.33682 5.34637 5.35754 5.37410 5.38167 5.38732 5.40094 5.40207 5.41032 5.41838 5.42489 5.42553 5.43444 5.44708 5.45550 5.48518 5.48994 5.53424 5.54172 5.56142 5.57090 5.57870 5.58001 5.58627 5.59195 5.59408 5.60023 5.61101 5.63085 5.63482 5.66198 5.68139 5.70266 5.71181 5.71854 5.72148 5.73039 5.73654 5.77429 5.78099 5.81192 5.82159 5.85720 5.88533 5.89531 5.91873 5.96313 6.73938 6.77135 6.93027 6.93477 6.94799 6.95369 6.97013 6.97644 6.98847 6.98962 6.99641 7.00070 7.00450 7.01670 7.02939 7.06895 7.08449 7.12228 7.18078 14.35717 14.36380 14.37169 14.37574 14.37840 14.38137 14.38444 14.38841 14.39123 14.39295 14.39668 14.40365 14.40880 14.41148 14.41309 14.42592 14.43910 14.44501 14.45052 14.46482 14.47450 14.48095 14.49026 14.49767 14.50743 14.51597 14.52244 14.64145 14.64442 14.67184 14.67552 14.67729 14.68289 14.69005 14.70548 14.85642 14.87905 15.03485 15.05226 15.05263 15.05886 15.06508 15.06570 15.06702 15.06807 49.95537 49.96116 49.99998 50.00426 50.00977 50.04027 50.05371 50.06804 50.09308 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 -0.620760 0.302462 0.303440 0.605266 0.295081 0.482946 -0.739528 0.298921 -0.910637 0.641309 0.439773 0.656806 -0.793175 0.477331 -0.633306 0.310543 -0.778629 0.284870 -0.975805 0.526816 0.494026 -0.705828 0.417779 0.328583 -0.884419 0.474169 0.394403 0.307562 1.00000 3.4440 1.4077 2.4224 4.4396 -13.6090 -30.8338 -45.8804 -5.7783 -11.6461 8.4342 16.4987 -0.7261 -15.7727 -5.7783 -11.6461 8.4342 -12.6775 -31.9118 24.9368 107.2640 6.6162 2.8629 12.9603 26.6363 -0.9425 16.9129 -1211.0019 -896.9927 -231.1519 8.5495 -159.4809 -54.8911 90.1743 -21.8727 5.5560 -44.4786 -331.9004 -233.3732 95.9585 -46.0015 -17.3652 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-006 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF143 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7890566 RMSD=3.943e-09 Dipole=0.13639,-1.2296927,-1.2329548 Quadrupole=11.6650867,3.5225181,-15.1876048,-8.5682864,3.2936304,1.744929 PG=C01 [X(H19O9)] 0 0.2808473865 -4.0641711841 -0.975884998 0 -0.2288578127 -4.2926164611 -1.7643087728 0 -0.0251973866 -4.6819657494 -0.2988650252 0 2.6393035722 -0.2849237832 -0.1025305528 0 -0.957880663 4.0869312678 1.428231536 0 -2.3191363224 -0.1758949075 1.3933412052 0 -2.5982706406 1.4099532204 0.578276888 0 -3.5190988618 1.6505211125 0.4163522978 0 1.8001079619 -0.0222097716 0.3942996155 0 1.0430381986 -0.6699735222 0.1397927039 0 -2.2042697807 1.2238312209 -0.3034263755 0 1.4925411589 0.9157939407 0.0766118557 0 -0.7054785165 3.1671388922 1.575500505 0 -1.4760163131 2.6362087008 1.2786160362 0 3.9610118354 -0.7318913683 -0.884256696 0 4.5079523312 -1.3066275154 -0.3315223685 0 -2.0604924333 -1.0743153883 1.6941148448 0 -1.6457307744 -0.9426496403 2.5557344944 0 -0.1962216906 -1.4637885128 -0.2603546812 0 -0.0496472851 -2.4074881307 -0.5007618342 0 -0.8537426095 -1.4380272794 0.4759234253 0 -1.130170414 0.7374013226 -1.6537085221 0 -0.827339262 -0.1449664047 -1.3490349776 0 -1.463294138 0.6213093706 -2.5518739348 0 0.9043523369 2.2018065281 -0.4393055674 0 0.4034833135 2.6206229178 0.3000224587 0 0.2061107191 1.8375943276 -1.0226865225 0 4.5213759311 0.0302377496 -1.0842279419