Gaussian 16 GINC-CIBELES09 LAMSABHI Optimization basicity/ CONF100 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:-.9018,-1.5663,-1.0425;-1.1946,-.684,-.7621;-1.6615,-1.9599,-1.4839;1.7852,.3902,.4676;.53,1.0901,-2.7373;-1.2646,-3.4325,3.6393;-2.3168,3.2516,.9395;-2.8854,3.6197,.2552;1.008,.4097,1.1368;.1922,.7957,.6177;-2.9312,2.8559,1.5654;.7775,-.5828,1.3363;.1409,1.9695,-2.5655;.894,2.5183,-2.3236;2.8528,.2838,-.6201;2.3375,-.0773,-1.3764;-1.2264,-2.4727,3.5729;-.723,-2.2049,4.3492;-.953,1.2251,-.205;-.5929,1.5743,-1.0562;-1.469,1.9575,.21;1.1834,-.5995,-2.5713;.4537,-1.063,-2.1088;1.4478,-1.1669,-3.3022;.4037,-2.0136,1.456;-.1381,-2.1187,.6549;-.2054,-2.162,2.2162;3.4484,-.4281,-.3617; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228877/Gau-17791.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228877/" 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/ CONF100 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 4 4 5 5 6 7 7 7 9 9 10 12 13 13 15 15 16 17 17 19 19 22 22 25 25 2 3 23 26 9 15 13 22 17 8 11 21 10 12 19 25 14 20 16 28 22 18 27 20 21 23 24 26 27 0.971 0.9628 1.7966 1.9415 1.0258 1.5278 0.9768 1.8192 0.9628 0.9628 0.9622 1.7104 1.0412 1.0382 1.4741 1.4837 0.9627 1.7242 0.9839 0.9635 1.7413 0.9632 1.7261 0.9879 0.9873 0.9804 0.9624 0.9728 0.9854 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 2 2 2 3 3 23 13 8 8 11 4 4 10 5 5 14 4 4 16 6 6 18 10 10 20 5 5 5 16 16 23 12 12 26 1 1 1 1 1 1 1 5 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 26 3 23 26 23 26 26 22 11 21 21 10 12 12 14 20 20 16 28 28 18 27 27 20 21 21 16 23 24 23 24 24 26 27 27 25 105.4149 98.2975 97.1662 115.9625 126.5071 107.5683 164.3937 104.0314 106.1939 106.4298 105.9854 105.9925 106.04 104.2272 96.7303 104.1016 101.9347 107.0064 104.9966 104.0244 104.8987 105.9207 107.4941 112.7995 106.8827 91.2707 102.4063 125.2381 108.1398 121.0564 106.5012 100.2556 111.2979 105.9478 155.2694 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 9 9 9 15 13 7 1 17 9 9 9 15 13 7 1 17 4 10 12 16 20 21 23 27 4 10 12 16 20 21 23 27 15 19 25 22 19 19 22 25 15 19 25 22 19 19 22 25 1 1 2 6 3 17 4 7 1 1 2 6 3 17 4 7 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 174.3963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.5485 174.1286 174.3707 173.8791 180.4225 169.7281 182.2627 179.7052 181.7694 176.8921 171.6659 174.6448 181.8711 188.1443 179.1408 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 2 2 2 3 3 3 26 26 26 2 3 23 8 8 11 11 10 10 12 12 22 22 13 13 13 4 4 12 12 4 4 10 10 5 5 14 14 4 4 4 28 28 28 6 6 18 18 12 27 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 5 5 5 5 5 9 9 9 9 9 9 9 9 13 13 13 13 15 15 15 15 15 15 17 17 17 17 25 25 22 22 22 22 22 22 22 22 22 26 26 26 19 19 19 19 15 15 15 15 13 13 22 22 22 19 19 19 19 25 25 25 25 19 19 19 19 22 22 22 22 22 22 25 25 25 25 26 26 5 16 24 5 16 24 5 16 24 25 25 25 10 20 10 20 16 28 16 28 14 20 16 23 24 20 21 20 21 26 27 26 27 10 21 10 21 5 23 24 5 23 24 12 26 12 26 1 1 -19.8437 72.8642 -153.3717 90.2402 -177.0518 -43.2878 -118.55 -25.8421 107.922 -47.3461 -162.5827 53.7452 165.438 48.1737 -83.8266 158.9092 -43.1045 -152.2941 67.8045 -41.3851 87.5523 -18.888 -56.6205 52.2686 173.0304 -12.7628 -131.2708 -123.6486 117.8434 -81.0084 167.9919 29.6477 -81.352 59.4649 -178.0417 -46.3329 76.1604 75.4953 -27.1468 -150.8252 -174.0855 83.2724 -40.406 -170.0242 81.0417 -60.7355 -169.6696 8.1227 123.9457 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 595.7586651199 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.92D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 32 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00019 0.00192 0.00212 0.00247 0.00338 0.00343 0.00482 0.00662 0.00705 0.00938 0.01118 0.01275 0.01323 0.01488 0.01552 0.01690 0.01869 0.01985 0.02408 0.02694 0.03140 0.03294 0.03437 0.03734 0.03932 0.04196 0.04359 0.04713 0.04997 0.05393 0.05540 0.05877 0.06103 0.06135 0.06537 0.06996 0.07218 0.07296 0.07545 0.07778 0.08088 0.08310 0.08878 0.09454 0.09724 0.09832 0.10480 0.10797 0.11239 0.11700 0.12178 0.13119 0.14327 0.15893 0.15981 0.16015 0.17302 0.19033 0.19851 0.38706 0.40228 0.41826 0.47916 0.48554 0.49504 0.50162 0.50439 0.51046 0.51830 0.54716 0.54777 0.54816 0.54874 0.54884 0.54903 0.54990 0.55560 0.59571 -5.92415205e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 1.85491 1.82410 3.40980 3.46762 1.93139 2.94667 1.85259 3.43918 1.82566 1.82580 1.82595 3.32622 1.93633 1.95500 2.92144 2.86371 1.82451 3.34445 1.86183 1.82544 3.33263 1.82590 3.35256 1.86346 1.86027 1.85788 1.82375 1.85244 1.85871 1.85528 1.69460 1.73530 2.04798 2.14864 1.89165 2.90410 1.82728 1.92742 1.91951 1.85290 1.85547 1.83616 1.83168 1.67879 1.89911 1.78913 1.93178 1.84542 1.82744 1.92963 1.93437 1.88042 2.05910 1.88533 1.53596 1.80452 2.17113 1.91348 2.13692 1.86340 1.71569 1.92865 1.85735 2.75992 3.04603 2.99352 3.01228 3.03150 2.96553 3.10032 2.92615 3.13462 3.09941 3.18387 3.08399 2.95519 2.98122 3.15199 3.29580 3.10566 -0.30864 1.25105 -2.63808 1.62108 -3.10242 -0.70836 -2.06404 -0.50436 1.88970 -0.83669 -2.87190 0.92230 2.83944 0.69658 -1.43441 2.70591 -0.81665 -2.76720 1.10605 -0.84450 1.90109 -0.04295 -1.33394 0.58093 2.70131 -0.31597 -2.48908 -2.24012 1.86995 -1.43337 2.92776 0.49199 -1.43006 1.05930 -2.93729 -0.79933 1.48726 1.38619 -0.40315 -2.62602 -2.88775 1.60609 -0.61678 -3.03696 1.40019 -1.02024 -2.86628 0.20665 2.20211 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00002 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00002 -0.00000 0.00032 0.00033 -0.00000 -0.00004 0.00002 -0.00029 0.00000 -0.00000 -0.00000 0.00001 -0.00005 -0.00002 0.00018 0.00009 -0.00000 0.00003 0.00003 -0.00000 -0.00038 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00006 0.00010 -0.00039 0.00043 -0.00008 -0.00007 -0.00001 -0.00020 -0.00019 0.00001 0.00003 0.00001 0.00001 0.00006 0.00009 0.00003 0.00016 0.00004 -0.00001 -0.00032 -0.00048 0.00013 0.00025 -0.00002 0.00024 0.00005 0.00001 -0.00000 -0.00023 -0.00002 0.00000 -0.00009 -0.00002 -0.00014 -0.00002 0.00007 0.00004 -0.00008 -0.00003 0.00011 0.00012 -0.00002 -0.00005 0.00001 0.00008 0.00001 0.00011 -0.00004 0.00021 -0.00007 -0.00019 0.00006 -0.00016 -0.00038 -0.00013 -0.00035 -0.00026 -0.00001 -0.00023 -0.00043 -0.00072 -0.00048 0.00015 -0.00019 -0.00009 -0.00043 -0.00000 -0.00013 0.00002 -0.00011 0.00105 0.00094 -0.00073 -0.00067 -0.00064 0.00022 -0.00004 0.00016 -0.00010 -0.00017 -0.00013 -0.00013 -0.00009 -0.00052 -0.00007 -0.00058 -0.00012 0.00007 -0.00006 0.00020 0.00026 0.00013 0.00039 -0.00017 -0.00012 -0.00065 -0.00061 0.00038 0.00028 -0.00001 -0.00000 0.00006 0.00016 0.00004 -0.00019 -0.00000 -0.00007 -0.00000 -0.00000 -0.00000 0.00011 -0.00006 0.00001 0.00021 -0.00005 -0.00000 0.00005 -0.00001 -0.00000 0.00005 -0.00000 -0.00003 -0.00002 -0.00002 -0.00001 -0.00000 -0.00002 -0.00000 -0.00001 -0.00007 -0.00010 -0.00021 0.00031 -0.00000 0.00003 0.00000 0.00005 0.00002 0.00004 -0.00001 0.00001 0.00001 0.00001 0.00012 0.00003 -0.00002 -0.00002 -0.00001 -0.00001 -0.00010 -0.00005 0.00009 0.00002 0.00009 0.00006 0.00005 -0.00015 -0.00005 0.00001 -0.00005 0.00004 -0.00001 0.00006 0.00000 -0.00016 0.00008 0.00021 0.00006 -0.00012 -0.00007 0.00004 0.00011 -0.00000 -0.00021 -0.00016 -0.00010 0.00023 0.00000 0.00012 0.00001 0.00009 -0.00011 -0.00011 -0.00003 -0.00023 0.00015 0.00023 0.00003 0.00009 0.00003 -0.00002 -0.00002 0.00003 0.00007 0.00011 -0.00002 0.00000 0.00000 0.00003 0.00011 -0.00002 0.00002 -0.00011 -0.00002 -0.00014 -0.00023 -0.00011 -0.00021 -0.00003 -0.00004 0.00001 -0.00000 0.00019 0.00025 0.00016 0.00022 -0.00019 -0.00026 -0.00013 -0.00016 -0.00022 -0.00010 0.00024 0.00028 0.00016 0.00020 0.00016 0.00019 0.00001 -0.00001 0.00038 0.00049 0.00004 -0.00023 0.00002 -0.00037 0.00000 -0.00000 -0.00000 0.00012 -0.00011 -0.00001 0.00039 0.00004 -0.00000 0.00008 0.00002 -0.00001 -0.00033 -0.00000 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 -0.00004 0.00001 -0.00001 -0.00013 -0.00001 -0.00060 0.00074 -0.00009 -0.00004 -0.00001 -0.00015 -0.00017 0.00004 0.00003 0.00002 0.00002 0.00007 0.00021 0.00006 0.00013 0.00003 -0.00001 -0.00033 -0.00059 0.00008 0.00034 0.00000 0.00033 0.00011 0.00006 -0.00015 -0.00028 -0.00001 -0.00005 -0.00004 -0.00003 -0.00008 -0.00002 -0.00009 0.00012 0.00014 0.00002 -0.00001 0.00006 0.00002 0.00005 0.00001 -0.00013 -0.00015 0.00001 0.00019 0.00022 0.00005 -0.00018 0.00015 -0.00027 -0.00049 -0.00016 -0.00058 -0.00011 0.00022 -0.00020 -0.00034 -0.00069 -0.00050 0.00013 -0.00016 -0.00002 -0.00032 -0.00002 -0.00013 0.00002 -0.00008 0.00116 0.00091 -0.00071 -0.00078 -0.00065 0.00008 -0.00028 0.00006 -0.00031 -0.00020 -0.00017 -0.00012 -0.00009 -0.00034 0.00018 -0.00042 0.00010 -0.00012 -0.00032 0.00006 0.00011 -0.00009 0.00029 0.00007 0.00016 -0.00049 -0.00040 0.00054 0.00047 1.85492 1.82410 3.41018 3.46811 1.93143 2.94644 1.85260 3.43881 1.82566 1.82579 1.82595 3.32634 1.93623 1.95498 2.92183 2.86375 1.82450 3.34453 1.86186 1.82543 3.33230 1.82590 3.35253 1.86344 1.86025 1.85787 1.82375 1.85240 1.85872 1.85527 1.69447 1.73529 2.04738 2.14938 1.89157 2.90407 1.82727 1.92726 1.91934 1.85295 1.85549 1.83619 1.83169 1.67886 1.89932 1.78919 1.93192 1.84545 1.82743 1.92930 1.93379 1.88050 2.05944 1.88533 1.53629 1.80463 2.17118 1.91333 2.13665 1.86339 1.71564 1.92860 1.85732 2.75983 3.04601 2.99343 3.01240 3.03164 2.96555 3.10031 2.92620 3.13464 3.09946 3.18388 3.08386 2.95504 2.98123 3.15219 3.29602 3.10571 -0.30882 1.25120 -2.63835 1.62059 -3.10258 -0.70894 -2.06415 -0.50414 1.88950 -0.83702 -2.87259 0.92180 2.83958 0.69642 -1.43443 2.70559 -0.81667 -2.76733 1.10608 -0.84458 1.90225 -0.04204 -1.33465 0.58015 2.70066 -0.31588 -2.48936 -2.24006 1.86965 -1.43356 2.92760 0.49187 -1.43015 1.05896 -2.93711 -0.79975 1.48736 1.38607 -0.40347 -2.62596 -2.88765 1.60600 -0.61648 -3.03689 1.40035 -1.02073 -2.86668 0.20719 2.20258 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000005 0.001654 0.000366 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.951822e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 4 4 5 5 6 7 7 7 9 9 10 12 13 13 15 15 16 17 17 19 19 22 22 25 25 2 3 23 26 9 15 13 22 17 8 11 21 10 12 19 25 14 20 16 28 22 18 27 20 21 23 24 26 27 0.9816 0.9653 1.8044 1.835 1.022 1.5593 0.9803 1.8199 0.9661 0.9662 0.9663 1.7602 1.0247 1.0345 1.546 1.5154 0.9655 1.7698 0.9852 0.966 1.7636 0.9662 1.7741 0.9861 0.9844 0.9831 0.9651 0.9803 0.9836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 2 2 2 3 3 23 13 8 8 11 4 4 10 5 5 14 4 4 16 6 6 18 10 10 20 5 5 5 16 16 23 12 12 26 1 1 1 1 1 1 1 5 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 26 3 23 26 23 26 26 22 11 21 21 10 12 12 14 20 20 16 28 28 18 27 27 20 21 21 16 23 24 23 24 24 26 27 27 25 106.2999 97.0936 99.4255 117.3406 123.1079 108.3838 166.3929 104.6953 110.4328 109.9799 106.1636 106.3105 105.2045 104.9474 96.1875 108.8112 102.5096 110.6831 105.735 104.7047 110.5594 110.8314 107.7403 117.9775 108.0212 88.0043 103.3913 124.3964 109.6346 122.4368 106.7652 98.3021 110.5034 106.4182 158.1316 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 9 9 9 15 13 7 1 17 9 9 9 15 13 7 1 4 10 12 16 20 21 23 27 4 10 12 16 20 21 23 15 19 25 22 19 19 22 25 15 19 25 22 19 19 22 1 1 2 6 3 17 4 7 1 1 2 6 3 17 4 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 174.5247 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.5158 172.5911 173.6921 169.9125 177.6351 167.6559 179.6005 177.5829 182.4223 176.6994 169.3201 170.8115 180.5959 188.8357 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 2 2 2 3 3 3 26 26 26 2 3 23 8 8 11 11 10 10 12 12 22 22 13 13 13 4 4 12 12 4 4 10 10 5 5 14 14 4 4 4 28 28 28 6 6 18 18 12 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 5 5 5 5 5 9 9 9 9 9 9 9 9 13 13 13 13 15 15 15 15 15 15 17 17 17 17 25 22 22 22 22 22 22 22 22 22 26 26 26 19 19 19 19 15 15 15 15 13 13 22 22 22 19 19 19 19 25 25 25 25 19 19 19 19 22 22 22 22 22 22 25 25 25 25 26 5 16 24 5 16 24 5 16 24 25 25 25 10 20 10 20 16 28 16 28 14 20 16 23 24 20 21 20 21 26 27 26 27 10 21 10 21 5 23 24 5 23 24 12 26 12 26 1 -17.6836 71.6797 -151.1507 92.8812 -177.7556 -40.5859 -118.261 -28.8978 108.2719 -47.9386 -164.5478 52.8441 162.6881 39.9109 -82.1855 155.0372 -46.7904 -158.5489 63.3723 -48.3862 108.9245 -2.461 -76.4293 33.2847 154.7736 -18.1036 -142.6139 -128.3494 107.1403 -82.1259 167.7485 28.1892 -81.9364 60.6934 -168.2944 -45.7983 85.2138 79.4229 -23.0987 -150.4597 -165.4561 92.0223 -35.3387 -174.0051 80.2248 -58.4555 -164.2256 11.84 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0246944131 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:-.9018,-1.5664,-1.0424;-1.1946,-.684,-.7621;-1.6615,-1.9599,-1.4839;1.7852,.3903,.4676;.53,1.0902,-2.7373;-1.2646,-3.4325,3.6393;-2.3168,3.2516,.9395;-2.8854,3.6197,.2552;1.008,.4097,1.1368;.1922,.7957,.6177;-2.9312,2.8559,1.5654;.7775,-.5828,1.3363;.1409,1.9695,-2.5655;.894,2.5183,-2.3236;2.8528,.2838,-.6201;2.3375,-.0773,-1.3764;-1.2264,-2.4727,3.5729;-.723,-2.2049,4.3492;-.953,1.2251,-.205;-.593,1.5743,-1.0562;-1.469,1.9575,.21;1.1834,-.5995,-2.5713;.4537,-1.063,-2.1088;1.4478,-1.1669,-3.3022;.4037,-2.0136,1.456;-.1381,-2.1187,.6549;-.2054,-2.162,2.2162;3.4484,-.4281,-.3617; 0.000000 0.971000 0.000000 0.962817 1.538460 0.000000 3.650779 3.397866 4.605587 0.000000 3.461141 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0.000000 4.668743 4.684475 4.995832 5.195828 7.445037 0.966096 6.076304 6.890544 4.380904 4.591547 5.599525 3.560802 7.705653 8.084298 6.541815 6.607995 0.000000 5.416441 5.368320 5.835337 5.358593 7.940648 1.529975 6.401292 7.275515 4.528963 4.873403 5.947056 3.798141 8.167138 8.449596 6.739647 6.940350 0.966223 0.000000 2.768386 1.824964 3.340852 2.979317 2.932743 6.013506 2.744003 3.222300 2.563389 1.545960 3.196524 2.950291 2.739049 3.200423 3.959512 3.753253 5.241135 5.698908 0.000000 3.099404 2.255614 3.654487 3.117983 2.113601 6.910216 3.210981 3.480029 3.007913 2.071571 3.840040 3.533629 1.769808 2.272960 3.734782 3.439850 6.158238 6.612710 0.986100 0.000000 3.533298 2.555164 3.958038 3.745916 3.699223 6.231777 1.760162 2.284525 3.185543 2.187908 2.279053 3.604909 3.297238 3.710509 4.817720 4.689256 5.422217 5.839403 0.984411 1.594392 0.000000 2.765279 2.969601 3.367134 3.278287 1.819934 7.344244 6.330583 6.604823 3.865657 3.642524 6.778745 3.930150 2.782340 3.209660 2.734015 1.763554 6.864180 7.409242 3.645059 3.227563 4.594797 0.000000 1.804388 2.157951 2.405711 3.270021 2.259984 6.529508 5.907269 6.213894 3.624176 3.328799 6.236963 3.495520 3.098693 3.688881 3.164752 2.289522 6.089157 6.708104 3.239532 3.048057 4.182687 0.983148 0.000000 3.311228 3.694836 3.741924 4.136144 2.495591 7.907029 7.205161 7.426563 4.763155 4.589208 7.634072 4.741358 3.468210 3.897464 3.401877 2.422249 7.514027 8.095806 4.552918 4.114663 5.487496 0.965085 1.563759 0.000000 2.768900 3.006492 3.473034 2.968915 5.183524 3.233280 5.852593 6.590435 2.543800 2.929243 5.779336 1.515408 5.665219 6.000657 4.021734 3.972064 2.757262 3.220273 3.850696 4.499358 4.497934 4.302854 3.645717 4.922431 0.000000 1.834988 2.218247 2.496782 3.162512 4.648681 3.599919 5.566141 6.202269 2.806762 2.880497 5.503339 1.919995 5.160917 5.631028 4.088499 3.813191 3.192002 3.845123 3.432986 4.036748 4.131424 3.745295 2.951519 4.331669 0.980271 0.000000 3.299598 3.442414 3.847215 3.693431 5.942180 2.298821 5.788848 6.569948 3.057404 3.370118 5.564081 2.075587 6.332384 6.692538 4.899849 4.901047 1.774100 2.302218 4.196910 4.982827 4.667885 5.190040 4.469340 5.823814 0.983586 1.572710 0.000000 4.677112 4.745544 5.593107 2.104424 3.987384 7.225562 7.272040 7.856987 3.074573 3.678862 7.729227 3.312920 4.597691 4.352941 0.965981 1.555638 6.654765 6.800669 4.782702 4.640293 5.652583 3.227537 3.637119 3.716879 4.091236 4.287444 4.990710 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:.1723,-.5088,1.8986;.02,.3184,1.3927;.2906,-.2452,2.8196;-.3803,-1.0324,-1.638;-2.9576,-.0407,.4835;5.083,-.8016,.6678;.2818,4.0471,-.3497;-.2888,4.6494,.1455;.4071,-.3868,-1.5494;.0679,.4015,-.9894;1.1637,4.1854,.0201;1.1066,-.8619,-.9533;-3.1399,.869,.1668;-3.4988,.7559,-.7223;-1.6273,-1.9685,-1.6258;-1.8864,-1.9665,-.6752;4.4711,-.3326,.0857;4.8721,-.3925,-.7913;-.4631,1.4338,.0314;-1.4471,1.3695,.0396;-.2208,2.379,-.099;-2.2081,-1.6094,1.0216;-1.3767,-1.3251,1.4627;-2.634,-2.2429,1.6121;1.9895,-1.5344,.0785;1.5163,-1.2383,.8843;2.8756,-1.1082,.1041;-1.3727,-2.8786,-1.8259; 0.7095912 0.5299509 0.3890820 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.95D-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 1.36327289e+00 -4.13148385e-01 1.51443859e+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 0.002783251 -0.001177964 0.001406404 -0.000396905 0.004341997 0.001687014 -0.002036235 -0.001761028 -0.001302826 -0.001769771 0.000285986 0.001833016 0.001411297 -0.003031259 -0.000326070 -0.001208649 -0.003958003 -0.000131887 0.002480940 0.000674764 0.000189266 -0.001719784 0.002264506 -0.002943111 0.000855424 0.000158663 0.000049454 0.001434585 -0.000894287 0.001395203 -0.002373977 -0.001609637 0.003769834 -0.000031821 0.002544358 -0.000249939 -0.002137440 0.000903174 -0.000881630 0.002210615 0.002650847 0.000240895 0.001159743 0.001922145 -0.000530177 -0.001236373 -0.000598935 -0.002353188 -0.000906556 0.001721302 -0.001284716 0.001243588 0.001932755 0.003049233 -0.001720823 -0.001848702 -0.000789864 -0.000622563 0.000301871 -0.000317213 0.000561871 -0.000551494 -0.000358718 0.000616405 0.002187263 0.000305158 -0.002079344 -0.001239739 0.001202347 0.001050583 -0.001430669 -0.002288728 0.001404681 -0.001629431 0.000258795 -0.001475623 -0.000106284 -0.003173289 -0.000259170 -0.000548860 0.000662632 0.002762053 -0.001503339 0.000882106 0.004341997 0.001702436 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.764713171431 -688.764713595590 -0.000000424158 -688.764713596511 -0.000000000922 -688.764713600440 -0.000000003929 -688.764713600571 -0.000000000130 -688.764713601 5 6.863438397742e+02 -2.803939107714e+03 8.342198373576e+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) PT15290.200S Tue Aug 1 12:26:27 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 -0.652855 0.341616 0.348405 0.493562 0.372823 0.328013 -0.641300 0.326126 -0.670752 0.485613 0.326517 0.492690 -0.661913 0.299491 -0.718290 0.423126 -0.644298 0.326943 -0.893992 0.432540 0.507813 -0.726059 0.378993 0.362282 -0.817854 0.371780 0.483606 0.325373 1.00000 -19.17391 -19.14162 -19.14098 -19.13799 -19.13703 -19.13679 -19.13064 -19.12850 -19.12792 -1.07945 -1.03474 -1.03143 -1.03106 -1.02620 -1.02052 -1.01502 -1.01111 -1.00419 -0.57172 -0.56885 -0.55877 -0.54735 -0.54475 -0.54239 -0.54155 -0.54065 -0.53482 -0.53032 -0.44830 -0.43575 -0.42899 -0.41771 -0.41027 -0.40900 -0.39567 -0.39328 -0.37996 -0.34322 -0.33879 -0.33730 -0.33627 -0.33469 -0.33215 -0.32974 -0.32707 0.00135 0.02778 0.03035 0.05051 0.05806 0.06850 0.08849 0.09662 0.10254 0.10936 0.11469 0.12178 0.12777 0.13452 0.13845 0.14451 0.14734 0.15220 0.15913 0.16895 0.17307 0.17866 0.18013 0.18545 0.19090 0.20011 0.20625 0.21551 0.21763 0.22515 0.23347 0.23585 0.24056 0.24535 0.25182 0.25997 0.26054 0.26789 0.27344 0.27723 0.28001 0.29434 0.29483 0.29784 0.30426 0.30977 0.32944 0.34459 0.36403 0.38030 0.40250 0.43037 0.43275 0.46598 0.48156 0.48922 0.49191 0.49841 0.50417 0.51362 0.53287 0.54370 0.55491 0.55696 0.56949 0.58031 0.59773 0.60282 0.62654 0.62881 0.64485 0.65863 0.69539 0.69663 0.90109 0.91222 0.92222 0.92686 0.93724 0.95320 0.96174 0.97771 0.99369 1.00101 1.02074 1.02314 1.02834 1.03159 1.04836 1.05184 1.05692 1.06037 1.06716 1.07016 1.07855 1.08370 1.10450 1.10779 1.12194 1.13230 1.15366 1.19559 1.22898 1.23469 1.24732 1.25379 1.27319 1.29039 1.29123 1.29628 1.30665 1.31720 1.32039 1.32748 1.35970 1.36300 1.36922 1.39545 1.39807 1.41318 1.42169 1.44773 1.46723 1.49187 1.49817 1.52421 1.55637 1.56496 1.56716 1.58813 1.59314 1.60813 1.61407 1.62738 1.64222 1.65634 1.66871 1.68038 1.69727 1.72641 1.72960 1.75653 1.77683 1.80409 1.83994 1.86945 1.92752 1.96811 1.96965 2.01162 2.02874 2.03275 2.05203 2.08329 2.08570 2.16605 2.19990 2.22499 2.23787 2.24982 2.29787 2.31685 2.33969 2.35530 2.38049 2.43192 2.43690 2.54888 2.55817 2.56069 2.56428 2.56656 2.58081 2.61151 2.62198 2.68121 2.69174 2.70728 2.73444 2.75170 2.77390 2.79742 2.81730 2.83165 2.88542 2.91593 3.07185 3.07546 3.09330 3.09464 3.10353 3.10702 3.11491 3.11882 3.11936 3.13696 3.15038 3.15968 3.17147 3.18460 3.19402 3.19744 3.27446 3.28568 3.29348 3.29418 3.29981 3.30630 3.31975 3.32825 3.33446 3.35948 3.48975 3.66715 3.66901 3.67831 3.70276 3.70856 3.71180 3.72588 3.75938 3.85491 3.87096 3.87668 3.88671 3.89772 3.91652 3.92896 3.93499 3.93953 3.97769 4.96341 4.96643 4.97480 4.99115 5.00729 5.01342 5.03052 5.05934 5.16451 5.36482 5.37094 5.37364 5.38033 5.40605 5.43901 5.47200 5.48734 5.58941 5.59203 5.62428 5.65051 5.65832 5.67654 5.69783 5.71820 5.73758 5.74601 49.84474 49.85633 49.86322 49.88345 49.89761 49.90436 49.92929 49.93776 49.98819 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 -0.682437 0.370319 0.349366 0.498294 0.378224 0.330678 -0.646919 0.326191 -0.626342 0.468913 0.325552 0.484859 -0.677745 0.303948 -0.722518 0.410044 -0.653551 0.328052 -0.880998 0.426424 0.507349 -0.721619 0.374232 0.362428 -0.817538 0.383635 0.467885 0.333273 1.00000 1.29544946e+00 -2.22351191e-01 1.49309456e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2927 -0.5652 3.7951 5.0561 -21.1144 -26.7215 -47.5643 6.5494 -0.0068 4.5773 10.6856 5.0786 -15.7642 6.5494 -0.0068 4.5773 182.6247 79.0238 44.7565 -16.0643 -54.9728 -11.5142 6.0299 -21.2611 26.2091 15.9247 -699.9218 -555.3869 -366.9099 -139.2982 -3.2099 138.5021 177.5866 -11.9616 -4.4339 -413.3615 -294.8668 -252.7406 -79.7593 0.0001 11.8174 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.7647136 9.083E-9 1.39E-5 2.6559749,-5.2968771,2.6409021,-4.6629576,-8.6616766,-4.9849653 C01 [X(H19O9)] -1.2434557 -1.5359635 0.2271447 -0.000018066 0.000000475 0.000008253 0.000012648 -0.000004462 -0.000007138 0.000003705 0.000020761 -0.000031256 0.000015819 -0.000009078 -0.000004744 0.000029027 0.000025655 0.000019876 -0.000028185 -0.000005560 -0.000015286 0.000001203 0.000012292 0.000000748 0.000012209 0.000012369 -0.000000832 -0.000020461 -0.000009396 0.000000856 0.000020519 -0.000004448 0.000013677 0.000005670 0.000010278 -0.000006638 -0.000012613 -0.000009100 0.000002120 0.000016044 -0.000005894 0.000004248 0.000020699 0.000002670 0.000004831 -0.000002270 -0.000014958 0.000016095 0.000013417 0.000000280 0.000024321 -0.000034630 -0.000008498 -0.000008740 -0.000024146 -0.000009234 -0.000011953 -0.000013694 0.000027265 -0.000003405 0.000009320 -0.000007543 0.000013456 0.000017584 -0.000016098 -0.000012995 -0.000013727 -0.000007362 -0.000017046 0.000006367 0.000006169 0.000001518 0.000012141 0.000006237 0.000006447 -0.000026394 -0.000009026 -0.000007493 0.000006337 0.000013555 0.000007222 -0.000007777 -0.000003258 -0.000012656 -0.000000747 -0.000014090 0.000016515 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:-.9458,-1.4064,-.9569;-1.1287,-.4791,-.692;-1.7695,-1.7508,-1.3239;1.915,.3123,.4393;.6628,1.1154,-2.7093;-1.4996,-3.2521,3.7339;-2.6092,2.9814,.9934;-3.1643,3.4206,.3358;1.1655,.3647,1.1322;.3672,.7966,.6567;-3.2277,2.4798,1.5406;.8746,-.6102,1.3199;.3086,2.0173,-2.5608;1.0852,2.5647,-2.389;2.9427,.2118,-.7291;2.3982,-.1607,-1.4608;-1.2416,-2.3293,3.6102;-.7513,-2.1022,4.4112;-.8399,1.2529,-.1946;-.4881,1.6583,-1.0218;-1.4761,1.8867,.2086;1.1403,-.6375,-2.6012;.3912,-1.0479,-2.1143;1.3194,-1.2018,-3.3634;.3732,-2.0383,1.3943;-.2085,-2.0254,.6053;-.2166,-2.1562,2.1726;3.6142,-.4553,-.5364; Gaussian 16 GINC-CIBELES09 LAMSABHI Optimization basicity/ CONF100 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:-.9458,-1.4064,-.9569;-1.1287,-.4791,-.692;-1.7695,-1.7508,-1.3239;1.915,.3123,.4393;.6628,1.1154,-2.7093;-1.4996,-3.2521,3.7339;-2.6092,2.9814,.9934;-3.1643,3.4206,.3358;1.1655,.3647,1.1322;.3672,.7966,.6567;-3.2277,2.4798,1.5406;.8746,-.6102,1.3199;.3086,2.0173,-2.5608;1.0852,2.5647,-2.389;2.9427,.2118,-.7291;2.3982,-.1607,-1.4608;-1.2416,-2.3293,3.6102;-.7513,-2.1022,4.4112;-.8399,1.2529,-.1946;-.4881,1.6583,-1.0218;-1.4761,1.8867,.2086;1.1403,-.6375,-2.6012;.3912,-1.0479,-2.1143;1.3194,-1.2018,-3.3634;.3732,-2.0383,1.3943;-.2085,-2.0254,.6053;-.2166,-2.1562,2.1726;3.6142,-.4553,-.5364; Optimization basicity/ CONF100 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/CONF100/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 4 4 5 5 6 7 7 7 9 9 10 12 13 13 15 15 16 17 17 19 19 22 22 25 25 2 3 23 26 9 15 13 22 17 8 11 21 10 12 19 25 14 20 16 28 22 18 27 20 21 23 24 26 27 0.9816 0.9653 1.8044 1.835 1.022 1.5593 0.9803 1.8199 0.9661 0.9662 0.9663 1.7602 1.0247 1.0345 1.546 1.5154 0.9655 1.7698 0.9852 0.966 1.7636 0.9662 1.7741 0.9861 0.9844 0.9831 0.9651 0.9803 0.9836 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 2 2 2 3 3 23 13 8 8 11 4 4 10 5 5 14 4 4 16 6 6 18 10 10 20 5 5 5 16 16 23 12 12 26 1 1 1 1 1 1 1 5 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 26 3 23 26 23 26 26 22 11 21 21 10 12 12 14 20 20 16 28 28 18 27 27 20 21 21 16 23 24 23 24 24 26 27 27 25 106.2999 97.0936 99.4255 117.3406 123.1079 108.3838 166.3929 104.6953 110.4328 109.9799 106.1636 106.3105 105.2045 104.9474 96.1875 108.8112 102.5096 110.6831 105.735 104.7047 110.5594 110.8314 107.7403 117.9775 108.0212 88.0043 103.3913 124.3964 109.6346 122.4368 106.7652 98.3021 110.5034 106.4182 158.1316 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 9 9 9 15 13 7 1 17 9 9 9 15 13 7 1 17 4 10 12 16 20 21 23 27 4 10 12 16 20 21 23 27 15 19 25 22 19 19 22 25 15 19 25 22 19 19 22 25 1 1 2 6 3 17 4 7 1 1 2 6 3 17 4 7 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 174.5247 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.5158 172.5911 173.6921 169.9125 177.6351 167.6559 179.6005 177.5829 182.4223 176.6994 169.3201 170.8115 180.5959 188.8357 177.9413 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 2 2 2 3 3 3 26 26 26 2 3 23 8 8 11 11 10 10 12 12 22 22 13 13 13 4 4 12 12 4 4 10 10 5 5 14 14 4 4 4 28 28 28 6 6 18 18 12 27 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 5 5 5 5 5 9 9 9 9 9 9 9 9 13 13 13 13 15 15 15 15 15 15 17 17 17 17 25 25 22 22 22 22 22 22 22 22 22 26 26 26 19 19 19 19 15 15 15 15 13 13 22 22 22 19 19 19 19 25 25 25 25 19 19 19 19 22 22 22 22 22 22 25 25 25 25 26 26 5 16 24 5 16 24 5 16 24 25 25 25 10 20 10 20 16 28 16 28 14 20 16 23 24 20 21 20 21 26 27 26 27 10 21 10 21 5 23 24 5 23 24 12 26 12 26 1 1 -17.6836 71.6797 -151.1507 92.8812 -177.7556 -40.5859 -118.261 -28.8978 108.2719 -47.9386 -164.5478 52.8441 162.6881 39.9109 -82.1855 155.0372 -46.7904 -158.5489 63.3723 -48.3862 108.9245 -2.461 -76.4293 33.2847 154.7736 -18.1036 -142.6139 -128.3494 107.1403 -82.1259 167.7485 28.1892 -81.9364 60.6934 -168.2944 -45.7983 85.2138 79.4229 -23.0987 -150.4597 -165.4561 92.0223 -35.3387 -174.0051 80.2248 -58.4555 -164.2256 11.84 126.1716 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00015 0.00041 0.00081 0.00087 0.00117 0.00126 0.00186 0.00249 0.00296 0.00461 0.00485 0.00513 0.00578 0.00607 0.00619 0.00665 0.00708 0.00774 0.00909 0.01001 0.01010 0.01038 0.01102 0.01168 0.01222 0.01298 0.01353 0.01368 0.01462 0.01474 0.01513 0.01580 0.01668 0.01683 0.01717 0.01832 0.01918 0.02045 0.02248 0.02287 0.02375 0.02461 0.02699 0.02737 0.03258 0.03389 0.03643 0.04842 0.05226 0.05556 0.05727 0.06041 0.06211 0.06328 0.06759 0.08315 0.08326 0.08386 0.13952 0.33417 0.34000 0.34935 0.42941 0.43341 0.44106 0.45515 0.46077 0.46204 0.46322 0.46717 0.52259 0.52291 0.52394 0.52531 0.52576 0.52595 0.52689 0.52804 Angle between quadratic step and forces= 75.04 degrees. 1 2 3 0.00113421 0.00000163 0.00000000 0.00000180 0.00000068 0.00000068 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 1.85491 1.82410 3.40980 3.46762 1.93139 2.94667 1.85259 3.43918 1.82566 1.82580 1.82595 3.32622 1.93633 1.95500 2.92144 2.86371 1.82451 3.34445 1.86183 1.82544 3.33263 1.82590 3.35256 1.86346 1.86027 1.85788 1.82375 1.85244 1.85871 1.85528 1.69460 1.73530 2.04798 2.14864 1.89165 2.90410 1.82728 1.92742 1.91951 1.85290 1.85547 1.83616 1.83168 1.67879 1.89911 1.78913 1.93178 1.84542 1.82744 1.92963 1.93437 1.88042 2.05910 1.88533 1.53596 1.80452 2.17113 1.91348 2.13692 1.86340 1.71569 1.92865 1.85735 2.75992 3.04603 2.99352 3.01228 3.03150 2.96553 3.10032 2.92615 3.13462 3.09941 3.18387 3.08399 2.95519 2.98122 3.15199 3.29580 3.10566 -0.30864 1.25105 -2.63808 1.62108 -3.10242 -0.70836 -2.06404 -0.50436 1.88970 -0.83669 -2.87190 0.92230 2.83944 0.69658 -1.43441 2.70591 -0.81665 -2.76720 1.10605 -0.84450 1.90109 -0.04295 -1.33394 0.58093 2.70131 -0.31597 -2.48908 -2.24012 1.86995 -1.43337 2.92776 0.49199 -1.43006 1.05930 -2.93729 -0.79933 1.48726 1.38619 -0.40315 -2.62602 -2.88775 1.60609 -0.61678 -3.03696 1.40019 -1.02024 -2.86628 0.20665 2.20211 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00002 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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-0.00082 -0.00057 0.00003 0.00010 0.00033 0.00003 -0.00026 0.00016 -0.00035 0.00011 0.00001 -0.00007 -0.00026 0.00073 0.00024 0.00032 -0.00031 -0.00019 0.00013 0.00004 0.00054 -0.00003 0.00011 0.00030 0.00070 -0.00074 -0.00105 -0.00066 -0.00209 0.00072 0.00112 -0.00032 -0.00053 -0.00194 -0.00135 0.00010 0.00014 0.00045 0.00049 0.00094 0.00111 0.00106 0.00123 0.00981 0.00870 -0.00831 -0.00907 -0.00815 -0.00068 -0.00098 -0.00065 -0.00095 -0.00013 -0.00034 0.00005 -0.00015 -0.00130 -0.00105 -0.00153 -0.00128 -0.00060 -0.00117 0.00030 -0.00102 -0.00159 -0.00011 0.00057 0.00023 -0.00005 -0.00039 0.00073 0.00114 1.85491 1.82410 3.40961 3.46827 1.93160 2.94576 1.85254 3.43932 1.82566 1.82579 1.82595 3.32699 1.93606 1.95503 2.92253 2.86350 1.82449 3.34478 1.86182 1.82545 3.33301 1.82590 3.35276 1.86340 1.86017 1.85791 1.82374 1.85235 1.85869 1.85523 1.69388 1.73504 2.04490 2.15192 1.89196 2.90397 1.82728 1.92776 1.91959 1.85307 1.85545 1.83618 1.83177 1.67870 1.90017 1.78906 1.93151 1.84542 1.82743 1.92939 1.93367 1.88040 2.05923 1.88538 1.53626 1.80495 2.17179 1.91266 2.13636 1.86343 1.71580 1.92898 1.85738 2.75966 3.04619 2.99317 3.01239 3.03151 2.96546 3.10006 2.92688 3.13486 3.09972 3.18356 3.08380 2.95532 2.98127 3.15253 3.29578 3.10578 -0.30834 1.25174 -2.63882 1.62003 -3.10308 -0.71045 -2.06332 -0.50324 1.88938 -0.83722 -2.87384 0.92096 2.83954 0.69672 -1.43396 2.70640 -0.81570 -2.76609 1.10712 -0.84327 1.91090 -0.03425 -1.34226 0.57186 2.69316 -0.31665 -2.49006 -2.24077 1.86900 -1.43350 2.92743 0.49205 -1.43021 1.05800 -2.93834 -0.80087 1.48599 1.38559 -0.40432 -2.62571 -2.88877 1.60451 -0.61689 -3.03639 1.40041 -1.02029 -2.86667 0.20738 2.20325 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000005 0.005919 0.001134 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.591296e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 594.6228428278 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) -0.0245388698 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.981577 0.000000 0.965273 1.557916 0.000000 3.617666 3.342201 4.576101 0.000000 3.466698 3.133939 4.006274 3.482379 0.000000 5.071103 5.235904 5.282758 5.934475 8.078670 0.000000 5.081672 4.124026 5.335608 5.282043 5.281889 6.899107 0.000000 5.467426 4.517500 5.607437 5.955859 5.406832 7.670893 0.966170 0.000000 3.458117 3.050064 4.372842 1.022049 3.946314 5.191567 4.595099 5.359129 0.000000 3.029921 2.384063 3.869995 1.636335 3.393962 5.417112 3.707545 4.411367 1.024664 0.000000 5.152372 4.259729 5.313149 5.688460 5.921129 6.375786 0.966253 1.529961 4.892920 4.066668 0.000000 3.021803 2.842148 3.909160 1.645830 4.388244 4.294606 5.014307 5.790403 1.034540 1.635922 5.140591 0.000000 3.983478 3.433748 4.477408 3.806351 0.980346 8.405866 4.698434 4.735046 4.135624 3.441759 5.435157 4.720545 0.000000 4.684618 4.128703 5.282717 3.709656 1.543216 8.832082 5.026277 5.120172 4.152762 3.594203 5.835319 4.886731 0.965487 0.000000 4.217933 4.129771 5.139087 1.559313 3.152059 7.186833 6.439045 6.980404 2.578029 2.982553 6.954794 3.025063 3.681457 3.426576 0.000000 3.603851 3.623709 4.462763 2.016851 2.489726 7.192584 6.400795 6.855311 2.918765 3.086276 6.901555 3.202394 3.212505 3.164393 0.985240 0.000000 4.668743 4.684475 4.995832 5.195828 7.445037 0.966096 6.076304 6.890544 4.380904 4.591547 5.599525 3.560802 7.705653 8.084298 6.541815 6.607995 0.000000 5.416441 5.368320 5.835337 5.358593 7.940648 1.529975 6.401292 7.275515 4.528963 4.873403 5.947056 3.798141 8.167138 8.449596 6.739647 6.940350 0.966223 0.000000 2.768386 1.824964 3.340852 2.979317 2.932743 6.013506 2.744003 3.222300 2.563389 1.545960 3.196524 2.950291 2.739049 3.200423 3.959512 3.753253 5.241135 5.698908 0.000000 3.099404 2.255614 3.654487 3.117983 2.113601 6.910216 3.210981 3.480029 3.007913 2.071571 3.840040 3.533629 1.769808 2.272960 3.734782 3.439850 6.158238 6.612710 0.986100 0.000000 3.533298 2.555164 3.958038 3.745916 3.699223 6.231777 1.760162 2.284525 3.185543 2.187908 2.279053 3.604909 3.297238 3.710509 4.817720 4.689256 5.422217 5.839403 0.984411 1.594392 0.000000 2.765279 2.969601 3.367134 3.278287 1.819934 7.344244 6.330583 6.604823 3.865657 3.642524 6.778745 3.930150 2.782340 3.209660 2.734015 1.763554 6.864180 7.409242 3.645059 3.227563 4.594797 0.000000 1.804388 2.157951 2.405711 3.270021 2.259984 6.529508 5.907269 6.213894 3.624176 3.328799 6.236963 3.495520 3.098693 3.688881 3.164752 2.289522 6.089157 6.708104 3.239532 3.048057 4.182687 0.983148 0.000000 3.311228 3.694836 3.741924 4.136144 2.495591 7.907029 7.205161 7.426563 4.763155 4.589208 7.634072 4.741358 3.468210 3.897464 3.401877 2.422249 7.514027 8.095806 4.552918 4.114663 5.487496 0.965085 1.563759 0.000000 2.768900 3.006492 3.473034 2.968915 5.183524 3.233280 5.852593 6.590435 2.543800 2.929243 5.779336 1.515408 5.665219 6.000657 4.021734 3.972064 2.757262 3.220273 3.850696 4.499358 4.497934 4.302854 3.645717 4.922431 0.000000 1.834988 2.218247 2.496782 3.162512 4.648681 3.599919 5.566141 6.202269 2.806762 2.880497 5.503339 1.919995 5.160917 5.631028 4.088499 3.813191 3.192002 3.845123 3.432986 4.036748 4.131424 3.745295 2.951519 4.331669 0.980271 0.000000 3.299598 3.442414 3.847215 3.693431 5.942180 2.298821 5.788848 6.569948 3.057404 3.370118 5.564081 2.075587 6.332384 6.692538 4.899849 4.901047 1.774100 2.302218 4.196910 4.982827 4.667885 5.190040 4.469340 5.823814 0.983586 1.572710 0.000000 4.677112 4.745544 5.593107 2.104424 3.987384 7.225562 7.272040 7.856987 3.074573 3.678862 7.729227 3.312920 4.597691 4.352941 0.965981 1.555638 6.654765 6.800669 4.782702 4.640293 5.652583 3.227537 3.637119 3.716879 4.091236 4.287444 4.990710 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:.1723,-.5088,1.8986;.02,.3184,1.3927;.2906,-.2452,2.8196;-.3803,-1.0324,-1.638;-2.9576,-.0407,.4835;5.083,-.8016,.6678;.2818,4.0471,-.3497;-.2888,4.6494,.1455;.4071,-.3868,-1.5494;.0679,.4015,-.9894;1.1637,4.1854,.0201;1.1066,-.8619,-.9533;-3.1399,.869,.1668;-3.4988,.7559,-.7223;-1.6273,-1.9685,-1.6258;-1.8864,-1.9665,-.6752;4.4711,-.3326,.0857;4.8721,-.3925,-.7913;-.4631,1.4338,.0314;-1.4471,1.3695,.0396;-.2208,2.379,-.099;-2.2081,-1.6094,1.0216;-1.3767,-1.3251,1.4627;-2.634,-2.2429,1.6121;1.9895,-1.5344,.0785;1.5163,-1.2383,.8843;2.8756,-1.1082,.1041;-1.3727,-2.8786,-1.8259; 0.7095912 0.5299509 0.3890820 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.95D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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 -688.764713600588 -688.764713601 1 6.863438513096e+02 -2.803939101847e+03 8.342198199548e+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= 3.68D+01 1.04D+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= 1.11D+00 1.35D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.11D-02 1.19D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.87D-05 5.29D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 5.00D-08 1.96D-05. 48 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 5.40D-11 6.09D-07. 5 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 3.49D-14 2.36D-08. 2 vectors produced by pass 7 Test12= 1.38D-14 1.15D-09 XBig12= 4.16D-17 1.34D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 475 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 98.592 1.577 94.787 1.080 -0.310 91.940 91.201 1.030 88.186 1.000 -0.365 87.339 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4579.900S Tue Aug 1 12:36:03 2023 -19.17392 -19.14162 -19.14098 -19.13799 -19.13703 -19.13679 -19.13064 -19.12850 -19.12792 -1.07945 -1.03474 -1.03143 -1.03106 -1.02620 -1.02052 -1.01502 -1.01111 -1.00419 -0.57172 -0.56885 -0.55877 -0.54735 -0.54474 -0.54239 -0.54155 -0.54065 -0.53482 -0.53032 -0.44830 -0.43575 -0.42899 -0.41771 -0.41027 -0.40900 -0.39567 -0.39328 -0.37996 -0.34322 -0.33879 -0.33730 -0.33627 -0.33469 -0.33215 -0.32974 -0.32707 0.00135 0.02778 0.03035 0.05051 0.05806 0.06850 0.08849 0.09662 0.10254 0.10936 0.11469 0.12178 0.12777 0.13452 0.13845 0.14451 0.14734 0.15220 0.15913 0.16895 0.17307 0.17866 0.18013 0.18545 0.19090 0.20011 0.20625 0.21551 0.21763 0.22515 0.23347 0.23585 0.24056 0.24535 0.25182 0.25997 0.26054 0.26789 0.27344 0.27723 0.28001 0.29434 0.29483 0.29784 0.30426 0.30977 0.32944 0.34459 0.36403 0.38030 0.40250 0.43037 0.43275 0.46598 0.48156 0.48922 0.49191 0.49841 0.50417 0.51362 0.53287 0.54370 0.55491 0.55696 0.56949 0.58031 0.59773 0.60282 0.62654 0.62881 0.64485 0.65863 0.69539 0.69663 0.90109 0.91222 0.92222 0.92686 0.93724 0.95320 0.96174 0.97771 0.99369 1.00101 1.02074 1.02314 1.02834 1.03159 1.04836 1.05184 1.05692 1.06037 1.06716 1.07016 1.07855 1.08370 1.10450 1.10779 1.12194 1.13231 1.15366 1.19559 1.22898 1.23469 1.24732 1.25379 1.27319 1.29039 1.29123 1.29628 1.30665 1.31720 1.32039 1.32748 1.35970 1.36300 1.36922 1.39545 1.39807 1.41318 1.42169 1.44773 1.46723 1.49187 1.49817 1.52421 1.55637 1.56496 1.56716 1.58813 1.59314 1.60813 1.61407 1.62738 1.64222 1.65634 1.66871 1.68038 1.69727 1.72641 1.72960 1.75653 1.77683 1.80409 1.83994 1.86945 1.92752 1.96811 1.96965 2.01162 2.02874 2.03275 2.05203 2.08329 2.08570 2.16605 2.19990 2.22499 2.23787 2.24982 2.29787 2.31685 2.33969 2.35530 2.38049 2.43192 2.43690 2.54888 2.55817 2.56069 2.56428 2.56656 2.58081 2.61151 2.62198 2.68121 2.69174 2.70728 2.73444 2.75170 2.77390 2.79742 2.81730 2.83165 2.88542 2.91593 3.07185 3.07546 3.09330 3.09464 3.10353 3.10702 3.11491 3.11882 3.11936 3.13696 3.15038 3.15968 3.17147 3.18460 3.19402 3.19744 3.27446 3.28568 3.29348 3.29418 3.29981 3.30630 3.31975 3.32825 3.33446 3.35948 3.48975 3.66715 3.66901 3.67831 3.70276 3.70856 3.71180 3.72588 3.75938 3.85491 3.87096 3.87668 3.88671 3.89772 3.91652 3.92896 3.93499 3.93953 3.97769 4.96341 4.96643 4.97480 4.99115 5.00729 5.01342 5.03052 5.05933 5.16451 5.36482 5.37094 5.37364 5.38033 5.40605 5.43901 5.47200 5.48734 5.58941 5.59203 5.62428 5.65051 5.65832 5.67654 5.69783 5.71820 5.73758 5.74601 49.84474 49.85633 49.86322 49.88345 49.89761 49.90436 49.92929 49.93776 49.98819 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 -0.682438 0.370319 0.349366 0.498295 0.378224 0.330677 -0.646919 0.326191 -0.626343 0.468913 0.325552 0.484859 -0.677746 0.303948 -0.722520 0.410045 -0.653550 0.328052 -0.880998 0.426424 0.507349 -0.721617 0.374231 0.362428 -0.817537 0.383635 0.467884 0.333273 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 0.037247 0.004825 0.825724 0.004427 0.020798 0.005179 0.052775 0.015042 0.033982 1.00000 1.29544995e+00 -2.22352207e-01 1.49309557e+00 9.85921912e+01 1.57741516e+00 9.47865565e+01 1.08016077e+00 -3.10086531e-01 9.19397081e+01 -0.0010 -0.0005 -0.0004 0.3954 12.4124 15.6878 16.7577 33.6864 41.6723 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 14.3092 33.0554 41.6434 45.4527 48.8671 54.1971 74.2435 84.2502 99.1460 109.8668 131.9047 162.0404 166.1864 187.5643 190.2699 194.5580 211.0405 219.0211 238.6914 244.0231 272.1353 276.9458 285.9463 294.5918 301.4567 305.2355 309.6902 321.8975 334.8904 350.6209 354.0121 371.8376 414.0176 467.3816 493.1735 582.5871 611.3067 669.2620 685.4211 723.0229 735.3523 754.5994 776.8435 794.9933 830.1444 908.2098 992.7975 1030.9715 1413.3842 1595.5117 1597.1729 1601.1757 1601.7902 1613.2672 1623.3680 1631.0700 1633.8969 1725.6074 1768.3626 2438.0832 2612.1624 2798.6053 3355.8045 3387.5414 3403.0274 3422.7052 3433.7232 3479.9239 3509.8573 3526.3868 3775.8816 3776.8823 3818.6020 3825.7689 3831.3532 3835.1092 3854.6609 3856.6833 5.1705 5.1399 5.1363 5.5289 5.1226 5.6113 4.8393 6.7282 5.9249 6.3186 1.0461 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oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF100 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 45 594.6228428278 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) -0.0245388698 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.981577 0.000000 0.965273 1.557916 0.000000 3.617666 3.342201 4.576101 0.000000 3.466698 3.133939 4.006274 3.482379 0.000000 5.071103 5.235904 5.282758 5.934475 8.078670 0.000000 5.081672 4.124026 5.335608 5.282043 5.281889 6.899107 0.000000 5.467426 4.517500 5.607437 5.955859 5.406832 7.670893 0.966170 0.000000 3.458117 3.050064 4.372842 1.022049 3.946314 5.191567 4.595099 5.359129 0.000000 3.029921 2.384063 3.869995 1.636335 3.393962 5.417112 3.707545 4.411367 1.024664 0.000000 5.152372 4.259729 5.313149 5.688460 5.921129 6.375786 0.966253 1.529961 4.892920 4.066668 0.000000 3.021803 2.842148 3.909160 1.645830 4.388244 4.294606 5.014307 5.790403 1.034540 1.635922 5.140591 0.000000 3.983478 3.433748 4.477408 3.806351 0.980346 8.405866 4.698434 4.735046 4.135624 3.441759 5.435157 4.720545 0.000000 4.684618 4.128703 5.282717 3.709656 1.543216 8.832082 5.026277 5.120172 4.152762 3.594203 5.835319 4.886731 0.965487 0.000000 4.217933 4.129771 5.139087 1.559313 3.152059 7.186833 6.439045 6.980404 2.578029 2.982553 6.954794 3.025063 3.681457 3.426576 0.000000 3.603851 3.623709 4.462763 2.016851 2.489726 7.192584 6.400795 6.855311 2.918765 3.086276 6.901555 3.202394 3.212505 3.164393 0.985240 0.000000 4.668743 4.684475 4.995832 5.195828 7.445037 0.966096 6.076304 6.890544 4.380904 4.591547 5.599525 3.560802 7.705653 8.084298 6.541815 6.607995 0.000000 5.416441 5.368320 5.835337 5.358593 7.940648 1.529975 6.401292 7.275515 4.528963 4.873403 5.947056 3.798141 8.167138 8.449596 6.739647 6.940350 0.966223 0.000000 2.768386 1.824964 3.340852 2.979317 2.932743 6.013506 2.744003 3.222300 2.563389 1.545960 3.196524 2.950291 2.739049 3.200423 3.959512 3.753253 5.241135 5.698908 0.000000 3.099404 2.255614 3.654487 3.117983 2.113601 6.910216 3.210981 3.480029 3.007913 2.071571 3.840040 3.533629 1.769808 2.272960 3.734782 3.439850 6.158238 6.612710 0.986100 0.000000 3.533298 2.555164 3.958038 3.745916 3.699223 6.231777 1.760162 2.284525 3.185543 2.187908 2.279053 3.604909 3.297238 3.710509 4.817720 4.689256 5.422217 5.839403 0.984411 1.594392 0.000000 2.765279 2.969601 3.367134 3.278287 1.819934 7.344244 6.330583 6.604823 3.865657 3.642524 6.778745 3.930150 2.782340 3.209660 2.734015 1.763554 6.864180 7.409242 3.645059 3.227563 4.594797 0.000000 1.804388 2.157951 2.405711 3.270021 2.259984 6.529508 5.907269 6.213894 3.624176 3.328799 6.236963 3.495520 3.098693 3.688881 3.164752 2.289522 6.089157 6.708104 3.239532 3.048057 4.182687 0.983148 0.000000 3.311228 3.694836 3.741924 4.136144 2.495591 7.907029 7.205161 7.426563 4.763155 4.589208 7.634072 4.741358 3.468210 3.897464 3.401877 2.422249 7.514027 8.095806 4.552918 4.114663 5.487496 0.965085 1.563759 0.000000 2.768900 3.006492 3.473034 2.968915 5.183524 3.233280 5.852593 6.590435 2.543800 2.929243 5.779336 1.515408 5.665219 6.000657 4.021734 3.972064 2.757262 3.220273 3.850696 4.499358 4.497934 4.302854 3.645717 4.922431 0.000000 1.834988 2.218247 2.496782 3.162512 4.648681 3.599919 5.566141 6.202269 2.806762 2.880497 5.503339 1.919995 5.160917 5.631028 4.088499 3.813191 3.192002 3.845123 3.432986 4.036748 4.131424 3.745295 2.951519 4.331669 0.980271 0.000000 3.299598 3.442414 3.847215 3.693431 5.942180 2.298821 5.788848 6.569948 3.057404 3.370118 5.564081 2.075587 6.332384 6.692538 4.899849 4.901047 1.774100 2.302218 4.196910 4.982827 4.667885 5.190040 4.469340 5.823814 0.983586 1.572710 0.000000 4.677112 4.745544 5.593107 2.104424 3.987384 7.225562 7.272040 7.856987 3.074573 3.678862 7.729227 3.312920 4.597691 4.352941 0.965981 1.555638 6.654765 6.800669 4.782702 4.640293 5.652583 3.227537 3.637119 3.716879 4.091236 4.287444 4.990710 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:.1723,-.5088,1.8986;.02,.3184,1.3927;.2906,-.2452,2.8196;-.3803,-1.0324,-1.638;-2.9576,-.0407,.4835;5.083,-.8016,.6678;.2818,4.0471,-.3497;-.2888,4.6494,.1455;.4071,-.3868,-1.5494;.0679,.4015,-.9894;1.1637,4.1854,.0201;1.1066,-.8619,-.9533;-3.1399,.869,.1668;-3.4988,.7559,-.7223;-1.6273,-1.9685,-1.6258;-1.8864,-1.9665,-.6752;4.4711,-.3326,.0857;4.8721,-.3925,-.7913;-.4631,1.4338,.0314;-1.4471,1.3695,.0396;-.2208,2.379,-.099;-2.2081,-1.6094,1.0216;-1.3767,-1.3251,1.4627;-2.634,-2.2429,1.6121;1.9895,-1.5344,.0785;1.5163,-1.2383,.8843;2.8756,-1.1082,.1041;-1.3727,-2.8786,-1.8259; 0.7095912 0.5299509 0.3890820 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.95D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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 -688.764713600569 -688.764713600572 -0.000000000004 -688.764713601 2 6.863438437531e+02 -2.803939090919e+03 8.342198165836e+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. PT131S Tue Aug 1 12:36:21 2023 -19.17391 -19.14162 -19.14098 -19.13799 -19.13703 -19.13679 -19.13064 -19.12850 -19.12792 -1.07945 -1.03474 -1.03143 -1.03106 -1.02620 -1.02052 -1.01502 -1.01111 -1.00419 -0.57172 -0.56885 -0.55877 -0.54735 -0.54475 -0.54239 -0.54155 -0.54065 -0.53482 -0.53032 -0.44830 -0.43575 -0.42899 -0.41771 -0.41027 -0.40900 -0.39567 -0.39328 -0.37996 -0.34322 -0.33879 -0.33730 -0.33627 -0.33469 -0.33215 -0.32974 -0.32707 0.00135 0.02778 0.03035 0.05051 0.05806 0.06850 0.08849 0.09662 0.10254 0.10936 0.11469 0.12178 0.12777 0.13452 0.13845 0.14451 0.14734 0.15220 0.15913 0.16895 0.17307 0.17866 0.18013 0.18545 0.19090 0.20011 0.20625 0.21551 0.21763 0.22515 0.23347 0.23585 0.24056 0.24535 0.25182 0.25997 0.26054 0.26789 0.27344 0.27723 0.28001 0.29434 0.29483 0.29784 0.30426 0.30977 0.32944 0.34459 0.36403 0.38030 0.40250 0.43037 0.43275 0.46598 0.48156 0.48922 0.49191 0.49841 0.50417 0.51362 0.53287 0.54370 0.55491 0.55696 0.56949 0.58031 0.59773 0.60282 0.62654 0.62881 0.64485 0.65863 0.69539 0.69663 0.90109 0.91222 0.92222 0.92686 0.93724 0.95320 0.96174 0.97771 0.99369 1.00101 1.02074 1.02314 1.02834 1.03159 1.04836 1.05184 1.05692 1.06037 1.06716 1.07016 1.07855 1.08370 1.10450 1.10779 1.12194 1.13231 1.15366 1.19559 1.22898 1.23469 1.24732 1.25379 1.27319 1.29039 1.29123 1.29628 1.30665 1.31720 1.32039 1.32748 1.35970 1.36300 1.36922 1.39545 1.39807 1.41318 1.42169 1.44773 1.46723 1.49187 1.49817 1.52421 1.55637 1.56496 1.56716 1.58813 1.59314 1.60813 1.61407 1.62738 1.64222 1.65634 1.66871 1.68038 1.69727 1.72641 1.72960 1.75653 1.77683 1.80409 1.83994 1.86945 1.92752 1.96811 1.96965 2.01162 2.02874 2.03275 2.05203 2.08329 2.08570 2.16605 2.19990 2.22499 2.23787 2.24982 2.29787 2.31685 2.33969 2.35530 2.38049 2.43192 2.43690 2.54888 2.55817 2.56069 2.56428 2.56656 2.58081 2.61151 2.62198 2.68121 2.69174 2.70728 2.73444 2.75170 2.77390 2.79742 2.81730 2.83165 2.88542 2.91593 3.07185 3.07546 3.09330 3.09464 3.10353 3.10702 3.11491 3.11882 3.11936 3.13696 3.15038 3.15968 3.17147 3.18460 3.19402 3.19744 3.27446 3.28568 3.29348 3.29418 3.29981 3.30630 3.31975 3.32825 3.33446 3.35948 3.48975 3.66715 3.66901 3.67831 3.70276 3.70856 3.71180 3.72588 3.75938 3.85491 3.87096 3.87668 3.88671 3.89772 3.91652 3.92896 3.93499 3.93953 3.97769 4.96341 4.96643 4.97480 4.99115 5.00729 5.01342 5.03052 5.05934 5.16451 5.36482 5.37094 5.37364 5.38033 5.40605 5.43901 5.47200 5.48734 5.58941 5.59203 5.62428 5.65051 5.65832 5.67654 5.69783 5.71820 5.73758 5.74601 49.84474 49.85633 49.86322 49.88345 49.89761 49.90436 49.92929 49.93776 49.98819 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 -0.682437 0.370319 0.349366 0.498294 0.378224 0.330678 -0.646919 0.326191 -0.626342 0.468913 0.325552 0.484859 -0.677745 0.303948 -0.722519 0.410044 -0.653551 0.328052 -0.880998 0.426424 0.507349 -0.721618 0.374232 0.362428 -0.817537 0.383635 0.467884 0.333273 1.00000 3.2927 -0.5652 3.7951 5.0561 -21.1144 -26.7215 -47.5643 6.5494 -0.0068 4.5773 10.6856 5.0786 -15.7642 6.5494 -0.0068 4.5773 182.6247 79.0238 44.7565 -16.0643 -54.9728 -11.5142 6.0299 -21.2611 26.2091 15.9247 -699.9220 -555.3868 -366.9099 -139.2981 -3.2099 138.5022 177.5867 -11.9616 -4.4338 -413.3615 -294.8668 -252.7406 -79.7593 0.0001 11.8174 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES09 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF100 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7647136 RMSD=7.679e-09 Dipole=-1.2434558,-1.535964,0.2271448 Quadrupole=2.6559774,-5.2968796,2.6409022,-4.6629598,-8.6616806,-4.9849628 PG=C01 [X(H19O9)] 0 -0.9457908604 -1.4064099098 -0.9568589088 0 -1.1286894415 -0.4791202533 -0.6919523187 0 -1.7694661791 -1.7508008387 -1.3238822325 0 1.9150230462 0.3122822304 0.4393330627 0 0.662809554 1.1153533995 -2.7093171591 0 -1.4995730659 -3.2520573849 3.7338759585 0 -2.6092199447 2.9814072985 0.9933867327 0 -3.1643490259 3.4205790612 0.3357817616 0 1.1655050217 0.364707226 1.1321957727 0 0.3671739519 0.7965506274 0.6566806614 0 -3.2277152387 2.4797654663 1.5406195901 0 0.8746119271 -0.6101949405 1.3198646858 0 0.3086268547 2.0173325468 -2.560767014 0 1.0852242983 2.5646669851 -2.3890486354 0 2.942699276 0.2118387707 -0.7291055938 0 2.3981764214 -0.1607482127 -1.4607963697 0 -1.2416208068 -2.3292875726 3.6101904188 0 -0.7512725674 -2.1022191164 4.4111807418 0 -0.839933679 1.2528578665 -0.1945933352 0 -0.4881317103 1.6583313682 -1.0217691718 0 -1.4761158231 1.8867115864 0.2086027721 0 1.1402779836 -0.6375001971 -2.6012009825 0 0.3912396373 -1.0479127916 -2.1142897758 0 1.3193945003 -1.201775854 -3.3633685775 0 0.3731737175 -2.0382993957 1.394279665 0 -0.2084887016 -2.0253709234 0.6053361017 0 -0.2165673952 -2.1562482334 2.1725700296 0 3.6142455597 -0.4552611302 -0.536433273 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:-.9458,-1.4064,-.9569;-1.1287,-.4791,-.692;-1.7695,-1.7508,-1.3239;1.915,.3123,.4393;.6628,1.1154,-2.7093;-1.4996,-3.2521,3.7339;-2.6092,2.9814,.9934;-3.1643,3.4206,.3358;1.1655,.3647,1.1322;.3672,.7966,.6567;-3.2277,2.4798,1.5406;.8746,-.6102,1.3199;.3086,2.0173,-2.5608;1.0852,2.5647,-2.389;2.9427,.2118,-.7291;2.3982,-.1607,-1.4608;-1.2416,-2.3293,3.6102;-.7513,-2.1022,4.4112;-.8399,1.2529,-.1946;-.4881,1.6583,-1.0218;-1.4761,1.8867,.2086;1.1403,-.6375,-2.6012;.3912,-1.0479,-2.1143;1.3194,-1.2018,-3.3634;.3732,-2.0383,1.3943;-.2085,-2.0254,.6053;-.2166,-2.1562,2.1726;3.6142,-.4553,-.5364; 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/ CONF100 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 45 594.6228428278 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) -0.0245388698 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.981577 0.000000 0.965273 1.557916 0.000000 3.617666 3.342201 4.576101 0.000000 3.466698 3.133939 4.006274 3.482379 0.000000 5.071103 5.235904 5.282758 5.934475 8.078670 0.000000 5.081672 4.124026 5.335608 5.282043 5.281889 6.899107 0.000000 5.467426 4.517500 5.607437 5.955859 5.406832 7.670893 0.966170 0.000000 3.458117 3.050064 4.372842 1.022049 3.946314 5.191567 4.595099 5.359129 0.000000 3.029921 2.384063 3.869995 1.636335 3.393962 5.417112 3.707545 4.411367 1.024664 0.000000 5.152372 4.259729 5.313149 5.688460 5.921129 6.375786 0.966253 1.529961 4.892920 4.066668 0.000000 3.021803 2.842148 3.909160 1.645830 4.388244 4.294606 5.014307 5.790403 1.034540 1.635922 5.140591 0.000000 3.983478 3.433748 4.477408 3.806351 0.980346 8.405866 4.698434 4.735046 4.135624 3.441759 5.435157 4.720545 0.000000 4.684618 4.128703 5.282717 3.709656 1.543216 8.832082 5.026277 5.120172 4.152762 3.594203 5.835319 4.886731 0.965487 0.000000 4.217933 4.129771 5.139087 1.559313 3.152059 7.186833 6.439045 6.980404 2.578029 2.982553 6.954794 3.025063 3.681457 3.426576 0.000000 3.603851 3.623709 4.462763 2.016851 2.489726 7.192584 6.400795 6.855311 2.918765 3.086276 6.901555 3.202394 3.212505 3.164393 0.985240 0.000000 4.668743 4.684475 4.995832 5.195828 7.445037 0.966096 6.076304 6.890544 4.380904 4.591547 5.599525 3.560802 7.705653 8.084298 6.541815 6.607995 0.000000 5.416441 5.368320 5.835337 5.358593 7.940648 1.529975 6.401292 7.275515 4.528963 4.873403 5.947056 3.798141 8.167138 8.449596 6.739647 6.940350 0.966223 0.000000 2.768386 1.824964 3.340852 2.979317 2.932743 6.013506 2.744003 3.222300 2.563389 1.545960 3.196524 2.950291 2.739049 3.200423 3.959512 3.753253 5.241135 5.698908 0.000000 3.099404 2.255614 3.654487 3.117983 2.113601 6.910216 3.210981 3.480029 3.007913 2.071571 3.840040 3.533629 1.769808 2.272960 3.734782 3.439850 6.158238 6.612710 0.986100 0.000000 3.533298 2.555164 3.958038 3.745916 3.699223 6.231777 1.760162 2.284525 3.185543 2.187908 2.279053 3.604909 3.297238 3.710509 4.817720 4.689256 5.422217 5.839403 0.984411 1.594392 0.000000 2.765279 2.969601 3.367134 3.278287 1.819934 7.344244 6.330583 6.604823 3.865657 3.642524 6.778745 3.930150 2.782340 3.209660 2.734015 1.763554 6.864180 7.409242 3.645059 3.227563 4.594797 0.000000 1.804388 2.157951 2.405711 3.270021 2.259984 6.529508 5.907269 6.213894 3.624176 3.328799 6.236963 3.495520 3.098693 3.688881 3.164752 2.289522 6.089157 6.708104 3.239532 3.048057 4.182687 0.983148 0.000000 3.311228 3.694836 3.741924 4.136144 2.495591 7.907029 7.205161 7.426563 4.763155 4.589208 7.634072 4.741358 3.468210 3.897464 3.401877 2.422249 7.514027 8.095806 4.552918 4.114663 5.487496 0.965085 1.563759 0.000000 2.768900 3.006492 3.473034 2.968915 5.183524 3.233280 5.852593 6.590435 2.543800 2.929243 5.779336 1.515408 5.665219 6.000657 4.021734 3.972064 2.757262 3.220273 3.850696 4.499358 4.497934 4.302854 3.645717 4.922431 0.000000 1.834988 2.218247 2.496782 3.162512 4.648681 3.599919 5.566141 6.202269 2.806762 2.880497 5.503339 1.919995 5.160917 5.631028 4.088499 3.813191 3.192002 3.845123 3.432986 4.036748 4.131424 3.745295 2.951519 4.331669 0.980271 0.000000 3.299598 3.442414 3.847215 3.693431 5.942180 2.298821 5.788848 6.569948 3.057404 3.370118 5.564081 2.075587 6.332384 6.692538 4.899849 4.901047 1.774100 2.302218 4.196910 4.982827 4.667885 5.190040 4.469340 5.823814 0.983586 1.572710 0.000000 4.677112 4.745544 5.593107 2.104424 3.987384 7.225562 7.272040 7.856987 3.074573 3.678862 7.729227 3.312920 4.597691 4.352941 0.965981 1.555638 6.654765 6.800669 4.782702 4.640293 5.652583 3.227537 3.637119 3.716879 4.091236 4.287444 4.990710 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:.1723,-.5088,1.8986;.02,.3184,1.3927;.2906,-.2452,2.8196;-.3803,-1.0324,-1.638;-2.9576,-.0407,.4835;5.083,-.8016,.6678;.2818,4.0471,-.3497;-.2888,4.6494,.1455;.4071,-.3868,-1.5494;.0679,.4015,-.9894;1.1637,4.1854,.0201;1.1066,-.8619,-.9533;-3.1399,.869,.1668;-3.4988,.7559,-.7223;-1.6273,-1.9685,-1.6258;-1.8864,-1.9665,-.6752;4.4711,-.3326,.0857;4.8721,-.3925,-.7913;-.4631,1.4338,.0314;-1.4471,1.3695,.0396;-.2208,2.379,-.099;-2.2081,-1.6094,1.0216;-1.3767,-1.3251,1.4627;-2.634,-2.2429,1.6121;1.9895,-1.5344,.0785;1.5163,-1.2383,.8843;2.8756,-1.1082,.1041;-1.3727,-2.8786,-1.8259; 0.7095912 0.5299509 0.3890820 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.95D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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 -688.764713600569 -688.764713600573 -0.000000000004 -688.764713601 2 6.863438437531e+02 -2.803939090919e+03 8.342198165836e+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. PT1579.500S Tue Aug 1 12:40:05 2023 -19.17391 -19.14162 -19.14098 -19.13799 -19.13703 -19.13679 -19.13064 -19.12850 -19.12792 -1.07945 -1.03474 -1.03143 -1.03106 -1.02620 -1.02052 -1.01502 -1.01111 -1.00419 -0.57172 -0.56885 -0.55877 -0.54735 -0.54475 -0.54239 -0.54155 -0.54065 -0.53482 -0.53032 -0.44830 -0.43575 -0.42899 -0.41771 -0.41027 -0.40900 -0.39567 -0.39328 -0.37996 -0.34322 -0.33879 -0.33730 -0.33627 -0.33469 -0.33215 -0.32974 -0.32707 0.00135 0.02778 0.03035 0.05051 0.05806 0.06850 0.08849 0.09662 0.10254 0.10936 0.11469 0.12178 0.12777 0.13452 0.13845 0.14451 0.14734 0.15220 0.15913 0.16895 0.17307 0.17866 0.18013 0.18545 0.19090 0.20011 0.20625 0.21551 0.21763 0.22515 0.23347 0.23585 0.24056 0.24535 0.25182 0.25997 0.26054 0.26789 0.27344 0.27723 0.28001 0.29434 0.29483 0.29784 0.30426 0.30977 0.32944 0.34459 0.36403 0.38030 0.40250 0.43037 0.43275 0.46598 0.48156 0.48922 0.49191 0.49841 0.50417 0.51362 0.53287 0.54370 0.55491 0.55696 0.56949 0.58031 0.59773 0.60282 0.62654 0.62881 0.64485 0.65863 0.69539 0.69663 0.90109 0.91222 0.92222 0.92686 0.93724 0.95320 0.96174 0.97771 0.99369 1.00101 1.02074 1.02314 1.02834 1.03159 1.04836 1.05184 1.05692 1.06037 1.06716 1.07016 1.07855 1.08370 1.10450 1.10779 1.12194 1.13231 1.15366 1.19559 1.22898 1.23469 1.24732 1.25379 1.27319 1.29039 1.29123 1.29628 1.30665 1.31720 1.32039 1.32748 1.35970 1.36300 1.36922 1.39545 1.39807 1.41318 1.42169 1.44773 1.46723 1.49187 1.49817 1.52421 1.55637 1.56496 1.56716 1.58813 1.59314 1.60813 1.61407 1.62738 1.64222 1.65634 1.66871 1.68038 1.69727 1.72641 1.72960 1.75653 1.77683 1.80409 1.83994 1.86945 1.92752 1.96811 1.96965 2.01162 2.02874 2.03275 2.05203 2.08329 2.08570 2.16605 2.19990 2.22499 2.23787 2.24982 2.29787 2.31685 2.33969 2.35530 2.38049 2.43192 2.43690 2.54888 2.55817 2.56069 2.56428 2.56656 2.58081 2.61151 2.62198 2.68121 2.69174 2.70728 2.73444 2.75170 2.77390 2.79742 2.81730 2.83165 2.88542 2.91593 3.07185 3.07546 3.09330 3.09464 3.10353 3.10702 3.11491 3.11882 3.11936 3.13696 3.15038 3.15968 3.17147 3.18460 3.19402 3.19744 3.27446 3.28568 3.29348 3.29418 3.29981 3.30630 3.31975 3.32825 3.33446 3.35948 3.48975 3.66715 3.66901 3.67831 3.70276 3.70856 3.71180 3.72588 3.75938 3.85491 3.87096 3.87668 3.88671 3.89772 3.91652 3.92896 3.93499 3.93953 3.97769 4.96341 4.96643 4.97480 4.99115 5.00729 5.01342 5.03052 5.05934 5.16451 5.36482 5.37094 5.37364 5.38033 5.40605 5.43901 5.47200 5.48734 5.58941 5.59203 5.62428 5.65051 5.65832 5.67654 5.69783 5.71820 5.73758 5.74601 49.84474 49.85633 49.86322 49.88345 49.89761 49.90436 49.92929 49.93776 49.98819 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 -0.682437 0.370319 0.349366 0.498294 0.378224 0.330678 -0.646919 0.326191 -0.626342 0.468913 0.325552 0.484859 -0.677745 0.303948 -0.722519 0.410044 -0.653551 0.328052 -0.880998 0.426424 0.507349 -0.721618 0.374232 0.362428 -0.817537 0.383635 0.467884 0.333273 1.00000 3.2927 -0.5652 3.7951 5.0561 -21.1144 -26.7215 -47.5643 6.5494 -0.0068 4.5773 10.6856 5.0786 -15.7642 6.5494 -0.0068 4.5773 182.6247 79.0238 44.7565 -16.0643 -54.9728 -11.5142 6.0299 -21.2611 26.2091 15.9247 -699.9220 -555.3868 -366.9099 -139.2981 -3.2099 138.5022 177.5867 -11.9616 -4.4338 -413.3615 -294.8668 -252.7406 -79.7593 0.0001 11.8174 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES09 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF100 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7647136 RMSD=7.679e-09 Dipole=-1.2434558,-1.535964,0.2271448 Quadrupole=2.6559774,-5.2968796,2.6409022,-4.6629598,-8.6616806,-4.9849628 PG=C01 [X(H19O9)] 0 -0.9457908604 -1.4064099098 -0.9568589088 0 -1.1286894415 -0.4791202533 -0.6919523187 0 -1.7694661791 -1.7508008387 -1.3238822325 0 1.9150230462 0.3122822304 0.4393330627 0 0.662809554 1.1153533995 -2.7093171591 0 -1.4995730659 -3.2520573849 3.7338759585 0 -2.6092199447 2.9814072985 0.9933867327 0 -3.1643490259 3.4205790612 0.3357817616 0 1.1655050217 0.364707226 1.1321957727 0 0.3671739519 0.7965506274 0.6566806614 0 -3.2277152387 2.4797654663 1.5406195901 0 0.8746119271 -0.6101949405 1.3198646858 0 0.3086268547 2.0173325468 -2.560767014 0 1.0852242983 2.5646669851 -2.3890486354 0 2.942699276 0.2118387707 -0.7291055938 0 2.3981764214 -0.1607482127 -1.4607963697 0 -1.2416208068 -2.3292875726 3.6101904188 0 -0.7512725674 -2.1022191164 4.4111807418 0 -0.839933679 1.2528578665 -0.1945933352 0 -0.4881317103 1.6583313682 -1.0217691718 0 -1.4761158231 1.8867115864 0.2086027721 0 1.1402779836 -0.6375001971 -2.6012009825 0 0.3912396373 -1.0479127916 -2.1142897758 0 1.3193945003 -1.201775854 -3.3633685775 0 0.3731737175 -2.0382993957 1.394279665 0 -0.2084887016 -2.0253709234 0.6053361017 0 -0.2165673952 -2.1562482334 2.1725700296 0 3.6142455597 -0.4552611302 -0.536433273 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:-.9458,-1.4064,-.9569;-1.1287,-.4791,-.692;-1.7695,-1.7508,-1.3239;1.915,.3123,.4393;.6628,1.1154,-2.7093;-1.4996,-3.2521,3.7339;-2.6092,2.9814,.9934;-3.1643,3.4206,.3358;1.1655,.3647,1.1322;.3672,.7966,.6567;-3.2277,2.4798,1.5406;.8746,-.6102,1.3199;.3086,2.0173,-2.5608;1.0852,2.5647,-2.389;2.9427,.2118,-.7291;2.3982,-.1607,-1.4608;-1.2416,-2.3293,3.6102;-.7513,-2.1022,4.4112;-.8399,1.2529,-.1946;-.4881,1.6583,-1.0218;-1.4761,1.8867,.2086;1.1403,-.6375,-2.6012;.3912,-1.0479,-2.1143;1.3194,-1.2018,-3.3634;.3732,-2.0383,1.3943;-.2085,-2.0254,.6053;-.2166,-2.1562,2.1726;3.6142,-.4553,-.5364; 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/ CONF100 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 45 594.6228428278 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) -0.0245388698 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.981577 0.000000 0.965273 1.557916 0.000000 3.617666 3.342201 4.576101 0.000000 3.466698 3.133939 4.006274 3.482379 0.000000 5.071103 5.235904 5.282758 5.934475 8.078670 0.000000 5.081672 4.124026 5.335608 5.282043 5.281889 6.899107 0.000000 5.467426 4.517500 5.607437 5.955859 5.406832 7.670893 0.966170 0.000000 3.458117 3.050064 4.372842 1.022049 3.946314 5.191567 4.595099 5.359129 0.000000 3.029921 2.384063 3.869995 1.636335 3.393962 5.417112 3.707545 4.411367 1.024664 0.000000 5.152372 4.259729 5.313149 5.688460 5.921129 6.375786 0.966253 1.529961 4.892920 4.066668 0.000000 3.021803 2.842148 3.909160 1.645830 4.388244 4.294606 5.014307 5.790403 1.034540 1.635922 5.140591 0.000000 3.983478 3.433748 4.477408 3.806351 0.980346 8.405866 4.698434 4.735046 4.135624 3.441759 5.435157 4.720545 0.000000 4.684618 4.128703 5.282717 3.709656 1.543216 8.832082 5.026277 5.120172 4.152762 3.594203 5.835319 4.886731 0.965487 0.000000 4.217933 4.129771 5.139087 1.559313 3.152059 7.186833 6.439045 6.980404 2.578029 2.982553 6.954794 3.025063 3.681457 3.426576 0.000000 3.603851 3.623709 4.462763 2.016851 2.489726 7.192584 6.400795 6.855311 2.918765 3.086276 6.901555 3.202394 3.212505 3.164393 0.985240 0.000000 4.668743 4.684475 4.995832 5.195828 7.445037 0.966096 6.076304 6.890544 4.380904 4.591547 5.599525 3.560802 7.705653 8.084298 6.541815 6.607995 0.000000 5.416441 5.368320 5.835337 5.358593 7.940648 1.529975 6.401292 7.275515 4.528963 4.873403 5.947056 3.798141 8.167138 8.449596 6.739647 6.940350 0.966223 0.000000 2.768386 1.824964 3.340852 2.979317 2.932743 6.013506 2.744003 3.222300 2.563389 1.545960 3.196524 2.950291 2.739049 3.200423 3.959512 3.753253 5.241135 5.698908 0.000000 3.099404 2.255614 3.654487 3.117983 2.113601 6.910216 3.210981 3.480029 3.007913 2.071571 3.840040 3.533629 1.769808 2.272960 3.734782 3.439850 6.158238 6.612710 0.986100 0.000000 3.533298 2.555164 3.958038 3.745916 3.699223 6.231777 1.760162 2.284525 3.185543 2.187908 2.279053 3.604909 3.297238 3.710509 4.817720 4.689256 5.422217 5.839403 0.984411 1.594392 0.000000 2.765279 2.969601 3.367134 3.278287 1.819934 7.344244 6.330583 6.604823 3.865657 3.642524 6.778745 3.930150 2.782340 3.209660 2.734015 1.763554 6.864180 7.409242 3.645059 3.227563 4.594797 0.000000 1.804388 2.157951 2.405711 3.270021 2.259984 6.529508 5.907269 6.213894 3.624176 3.328799 6.236963 3.495520 3.098693 3.688881 3.164752 2.289522 6.089157 6.708104 3.239532 3.048057 4.182687 0.983148 0.000000 3.311228 3.694836 3.741924 4.136144 2.495591 7.907029 7.205161 7.426563 4.763155 4.589208 7.634072 4.741358 3.468210 3.897464 3.401877 2.422249 7.514027 8.095806 4.552918 4.114663 5.487496 0.965085 1.563759 0.000000 2.768900 3.006492 3.473034 2.968915 5.183524 3.233280 5.852593 6.590435 2.543800 2.929243 5.779336 1.515408 5.665219 6.000657 4.021734 3.972064 2.757262 3.220273 3.850696 4.499358 4.497934 4.302854 3.645717 4.922431 0.000000 1.834988 2.218247 2.496782 3.162512 4.648681 3.599919 5.566141 6.202269 2.806762 2.880497 5.503339 1.919995 5.160917 5.631028 4.088499 3.813191 3.192002 3.845123 3.432986 4.036748 4.131424 3.745295 2.951519 4.331669 0.980271 0.000000 3.299598 3.442414 3.847215 3.693431 5.942180 2.298821 5.788848 6.569948 3.057404 3.370118 5.564081 2.075587 6.332384 6.692538 4.899849 4.901047 1.774100 2.302218 4.196910 4.982827 4.667885 5.190040 4.469340 5.823814 0.983586 1.572710 0.000000 4.677112 4.745544 5.593107 2.104424 3.987384 7.225562 7.272040 7.856987 3.074573 3.678862 7.729227 3.312920 4.597691 4.352941 0.965981 1.555638 6.654765 6.800669 4.782702 4.640293 5.652583 3.227537 3.637119 3.716879 4.091236 4.287444 4.990710 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:.1723,-.5088,1.8986;.02,.3184,1.3927;.2906,-.2452,2.8196;-.3803,-1.0324,-1.638;-2.9576,-.0407,.4835;5.083,-.8016,.6678;.2818,4.0471,-.3497;-.2888,4.6494,.1455;.4071,-.3868,-1.5494;.0679,.4015,-.9894;1.1637,4.1854,.0201;1.1066,-.8619,-.9533;-3.1399,.869,.1668;-3.4988,.7559,-.7223;-1.6273,-1.9685,-1.6258;-1.8864,-1.9665,-.6752;4.4711,-.3326,.0857;4.8721,-.3925,-.7913;-.4631,1.4338,.0314;-1.4471,1.3695,.0396;-.2208,2.379,-.099;-2.2081,-1.6094,1.0216;-1.3767,-1.3251,1.4627;-2.634,-2.2429,1.6121;1.9895,-1.5344,.0785;1.5163,-1.2383,.8843;2.8756,-1.1082,.1041;-1.3727,-2.8786,-1.8259; 0.7095912 0.5299509 0.3890820 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= 1.10D-04 NBF= 522 NBsUse= 522 1.00D-06 EigRej= -1.00D+00 NBFU= 522 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 569 569 569 569 569 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.772077526206 -688.789071153562 -0.016993627356 -688.789137238173 -0.000066084611 -688.789149960031 -0.000012721858 -688.789156706399 -0.000006746368 -688.789156761058 -0.000000054658 -688.789156794000 -0.000000032942 -688.789156794058 -0.000000000058 -688.789156794187 -0.000000000129 -688.789156794 9 6.862871982194e+02 -2.804033661762e+03 8.343465897665e+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. PT1336.400S Tue Aug 1 12:42:52 2023 -19.17356 -19.14135 -19.14067 -19.13781 -19.13684 -19.13660 -19.13040 -19.12838 -19.12786 -1.07853 -1.03392 -1.03052 -1.03007 -1.02524 -1.01957 -1.01418 -1.01014 -1.00330 -0.57077 -0.56792 -0.55786 -0.54638 -0.54378 -0.54130 -0.54044 -0.53971 -0.53383 -0.52934 -0.44826 -0.43575 -0.42913 -0.41793 -0.41053 -0.40925 -0.39571 -0.39355 -0.38015 -0.34353 -0.33908 -0.33767 -0.33655 -0.33497 -0.33239 -0.33001 -0.32737 0.00036 0.02682 0.02922 0.04860 0.05672 0.06687 0.08678 0.09538 0.10086 0.10800 0.11328 0.12055 0.12644 0.13324 0.13741 0.14292 0.14614 0.15090 0.15774 0.16732 0.17098 0.17732 0.17795 0.18316 0.18890 0.19714 0.20352 0.21344 0.21495 0.22199 0.22939 0.23154 0.23644 0.24166 0.24701 0.25700 0.25762 0.26624 0.26934 0.27468 0.27612 0.28679 0.28991 0.29311 0.30012 0.30437 0.32176 0.33134 0.34845 0.36989 0.37782 0.41087 0.42250 0.45339 0.46417 0.47341 0.47529 0.48071 0.48704 0.49218 0.49570 0.50914 0.51446 0.51580 0.53141 0.53430 0.54509 0.55424 0.56090 0.57446 0.57705 0.59621 0.60101 0.60731 0.61919 0.63269 0.64287 0.65260 0.66019 0.67193 0.67855 0.69432 0.70660 0.72127 0.72261 0.73369 0.74636 0.75412 0.76210 0.77395 0.77715 0.78802 0.80051 0.80353 0.82302 0.83040 0.84654 0.85103 0.85556 0.86295 0.86580 0.86690 0.88584 0.89691 0.89891 0.90435 0.90663 0.91974 0.92233 0.93366 0.94097 0.95585 0.96244 0.96562 0.97247 0.98166 0.99270 0.99679 1.00267 1.00618 1.00882 1.01620 1.03060 1.03372 1.03741 1.04961 1.05506 1.07220 1.07623 1.08791 1.09302 1.10326 1.10670 1.11389 1.12269 1.13571 1.14984 1.15273 1.16552 1.16707 1.17380 1.18403 1.19072 1.19262 1.20106 1.21457 1.22097 1.22953 1.24506 1.26614 1.27095 1.28866 1.29391 1.30517 1.31600 1.31764 1.32175 1.34655 1.36584 1.37194 1.38135 1.38920 1.41162 1.41847 1.43249 1.44589 1.44666 1.45608 1.48385 1.49688 1.51897 1.52168 1.52659 1.54463 1.55598 1.56339 1.56496 1.56840 1.57964 1.60924 1.62684 1.64273 1.65481 1.66926 1.68312 1.68829 1.69676 1.70333 1.72171 1.73698 1.78381 1.79111 1.80948 1.84214 1.86039 1.88516 1.89849 1.94098 1.99080 2.01772 2.06637 2.08699 2.13079 2.15925 2.18652 2.20011 2.24575 2.26204 2.30816 2.32400 2.37004 2.41667 2.66372 2.67167 2.69350 2.70830 2.72823 2.73364 2.73922 2.75278 2.78000 2.78739 2.81053 2.83428 2.86111 2.90017 2.93928 2.96215 2.98347 2.99956 3.07878 3.10806 3.11384 3.11583 3.12832 3.13215 3.14934 3.16023 3.17314 3.20391 3.21602 3.23975 3.25955 3.27764 3.28001 3.29138 3.29955 3.31581 3.32752 3.34433 3.34640 3.35708 3.36423 3.37862 3.39081 3.40259 3.41525 3.43041 3.43768 3.44818 3.45638 3.47143 3.48016 3.48311 3.49020 3.49502 3.50862 3.51865 3.52541 3.53099 3.55201 3.57233 3.58622 3.60005 3.60760 3.62349 3.66077 3.66515 3.78305 3.82268 3.84569 3.87218 3.88333 3.90588 3.96970 3.97648 3.98131 4.01422 4.02081 4.02759 4.03406 4.06325 4.07313 4.08476 4.11539 4.13155 4.14553 4.15603 4.17066 4.18271 4.20728 4.21798 4.22142 4.22418 4.24089 4.25134 4.30369 4.32611 4.35256 4.38710 4.40113 4.43517 4.44207 4.48303 4.55716 4.55847 4.63152 4.63588 4.64467 4.65602 4.67431 4.71087 4.73522 4.75838 4.75845 4.80915 4.83559 4.85875 4.87667 4.87879 4.89171 4.90619 4.92026 5.04206 5.04863 5.05521 5.06913 5.09395 5.10496 5.11133 5.11693 5.14309 5.15283 5.16267 5.18094 5.19593 5.21359 5.21501 5.21630 5.23047 5.24208 5.26670 5.28350 5.30056 5.30492 5.31481 5.32399 5.34010 5.35228 5.35692 5.36246 5.37662 5.38312 5.39519 5.39960 5.41279 5.42512 5.43317 5.43719 5.43956 5.45061 5.46086 5.46849 5.50143 5.52025 5.54023 5.55685 5.56428 5.57331 5.58001 5.58305 5.58895 5.59164 5.59788 5.60824 5.62088 5.63752 5.66387 5.67854 5.68917 5.70026 5.70695 5.72089 5.72321 5.75051 5.76316 5.78759 5.81265 5.83781 5.85124 5.86761 5.90929 5.94264 5.96976 6.74166 6.77001 6.91671 6.92930 6.94355 6.95276 6.96326 6.98098 6.98401 6.98617 6.99192 7.00383 7.00916 7.03337 7.04138 7.05775 7.10439 7.11891 7.17622 14.35845 14.36205 14.37014 14.37680 14.37901 14.37952 14.38415 14.38944 14.39194 14.39906 14.40195 14.40593 14.40691 14.40972 14.42189 14.42790 14.43410 14.44145 14.45386 14.46136 14.46958 14.48099 14.48754 14.50402 14.51764 14.52445 14.53281 14.63819 14.64274 14.67430 14.67779 14.68319 14.68832 14.69829 14.71101 14.86580 14.88431 15.04113 15.04656 15.04829 15.05937 15.06176 15.06542 15.06650 15.07128 49.95636 49.96105 49.98835 50.01703 50.02275 50.02576 50.06287 50.07821 50.08278 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 -0.701348 0.417060 0.303046 0.596727 0.432537 0.308464 -0.621409 0.303202 -0.805673 0.572220 0.301827 0.609079 -0.734579 0.282803 -0.797675 0.473125 -0.630521 0.305591 -0.916937 0.463172 0.519097 -0.715556 0.421181 0.316603 -0.953772 0.434439 0.516994 0.300301 1.00000 3.1787 -0.5147 3.5747 4.8111 -21.3725 -26.7794 -46.9998 6.3358 -0.0238 4.3212 10.3447 4.9379 -15.2826 6.3358 -0.0238 4.3212 176.7307 76.9203 42.9271 -16.3543 -52.7958 -11.0177 5.7264 -21.1605 24.7594 15.3711 -725.0675 -567.9332 -363.1453 -135.7047 -2.9025 132.1156 171.1544 -10.8420 -4.3593 -411.1736 -292.7139 -250.6761 -77.7236 -0.8738 12.1407 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES09 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF100 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7891568 RMSD=4.284e-09 Dipole=-1.1856549,-1.455847,0.24004 Quadrupole=2.491391,-5.0668176,2.5754267,-4.5240604,-8.4085659,-4.7904471 PG=C01 [X(H19O9)] 0 -0.9457908604 -1.4064099098 -0.9568589088 0 -1.1286894415 -0.4791202533 -0.6919523187 0 -1.7694661791 -1.7508008387 -1.3238822325 0 1.9150230462 0.3122822304 0.4393330627 0 0.662809554 1.1153533995 -2.7093171591 0 -1.4995730659 -3.2520573849 3.7338759585 0 -2.6092199447 2.9814072985 0.9933867327 0 -3.1643490259 3.4205790612 0.3357817616 0 1.1655050217 0.364707226 1.1321957727 0 0.3671739519 0.7965506274 0.6566806614 0 -3.2277152387 2.4797654663 1.5406195901 0 0.8746119271 -0.6101949405 1.3198646858 0 0.3086268547 2.0173325468 -2.560767014 0 1.0852242983 2.5646669851 -2.3890486354 0 2.942699276 0.2118387707 -0.7291055938 0 2.3981764214 -0.1607482127 -1.4607963697 0 -1.2416208068 -2.3292875726 3.6101904188 0 -0.7512725674 -2.1022191164 4.4111807418 0 -0.839933679 1.2528578665 -0.1945933352 0 -0.4881317103 1.6583313682 -1.0217691718 0 -1.4761158231 1.8867115864 0.2086027721 0 1.1402779836 -0.6375001971 -2.6012009825 0 0.3912396373 -1.0479127916 -2.1142897758 0 1.3193945003 -1.201775854 -3.3633685775 0 0.3731737175 -2.0382993957 1.394279665 0 -0.2084887016 -2.0253709234 0.6053361017 0 -0.2165673952 -2.1562482334 2.1725700296 0 3.6142455597 -0.4552611302 -0.536433273