Gaussian 16 GINC-DEPAZ02 LAMSABHI Optimization basicity/ CONF20 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:.2869,-2.6057,-.4926;.5087,-2.5709,.4745;.1613,-3.5359,-.7071;1.9403,.1091,-.9749;1.6313,-1.8203,-1.2168;-1.885,.1294,.7329;-1.7513,-.8487,-.8289;-2.5136,-1.2668,-1.2407;1.6021,.9985,-.5761;1.3512,.8171,.3935;-1.0677,-1.5498,-.7377;.7056,1.2259,-1.0741;2.3508,-1.2246,-1.5348;2.2346,-1.1764,-2.4907;.9432,-2.2945,2.0731;1.8699,-2.5465,2.1361;-1.7732,.7485,1.4799;-1.8679,1.6279,1.0729;.8188,.4572,1.8097;1.1406,1.0429,2.5048;-.1686,.6119,1.7417;-1.8999,3.1725,-.0174;-2.7687,3.4758,-.2993;-1.4333,3.9658,.2646;-.5651,1.4447,-1.7355;-1.0459,.6102,-1.5352;-1.0325,2.1281,-1.2119;.9518,-1.3163,2.0824; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228832/Gau-14577.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228832/" 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/ CONF20 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 2 4 4 5 6 6 7 7 7 9 9 10 12 13 15 15 17 17 18 19 19 19 22 22 22 25 25 2 3 5 11 15 9 13 13 7 17 8 11 26 10 12 19 25 14 16 28 18 21 22 20 21 28 23 24 27 26 27 0.9928 0.9628 1.7172 1.7349 1.6795 1.0317 1.5036 0.9868 1.8476 0.9767 0.962 0.9834 1.7678 1.0178 1.0505 1.5552 1.4491 0.9641 0.9624 0.9783 0.9736 1.6315 1.8909 0.9642 1.0018 1.7993 0.9625 0.9626 1.8083 0.9837 0.9796 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 2 3 3 5 6 6 6 8 8 11 4 4 10 4 4 5 2 2 16 6 6 18 10 10 10 20 20 21 18 18 18 23 23 24 12 12 26 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 3 5 11 5 11 11 8 11 26 11 26 26 10 12 12 5 14 14 16 28 28 18 21 21 20 21 28 21 28 28 23 24 27 24 27 27 26 27 27 106.259 102.7024 106.9009 116.7424 117.0482 105.8629 122.3168 110.4486 85.9682 106.3024 120.2499 110.3639 107.1843 106.4429 106.2429 102.5001 106.9749 105.1782 105.568 100.1304 104.6398 103.9864 100.5013 103.7865 113.6843 103.8785 109.929 106.4963 117.6959 103.6158 116.208 119.7434 84.3195 105.2823 114.932 115.9115 101.9787 106.2458 104.4633 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 1 9 1 7 9 1 9 17 17 7 22 15 1 9 1 7 9 1 9 17 17 7 22 15 2 4 5 6 10 11 12 18 21 26 27 28 2 4 5 6 10 11 12 18 21 26 27 28 15 13 13 17 19 7 25 22 19 25 25 19 15 13 13 17 19 7 25 22 19 25 25 19 4 7 10 9 1 4 1 4 1 4 6 5 4 7 10 9 1 4 1 4 1 4 6 5 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 172.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.5652 169.4257 167.1761 175.0079 172.6393 175.9657 170.4087 173.5981 172.9765 170.3622 171.8466 177.8979 180.8623 180.938 177.1496 184.5106 183.8705 179.1973 173.9044 178.055 190.589 182.6491 173.4764 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 2 2 2 3 3 3 5 5 5 2 2 3 3 11 11 3 3 5 5 11 11 8 8 11 11 26 26 6 6 8 8 11 11 10 10 12 12 4 4 4 12 12 12 4 4 10 10 2 2 2 16 16 16 6 6 6 18 18 18 6 6 6 21 21 21 18 18 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 25 25 25 25 25 25 13 13 13 13 19 19 19 19 19 19 25 25 25 25 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 25 25 25 6 8 26 6 8 26 6 8 26 4 14 4 14 4 14 16 28 16 28 16 28 18 21 18 21 18 21 12 27 12 27 12 27 5 14 5 14 20 21 28 20 21 28 26 27 26 27 10 20 21 10 20 21 10 20 28 10 20 28 23 24 27 23 24 27 12 26 12 26 12 26 11.4073 -124.7929 102.2122 131.0691 -5.131 -138.1259 -96.238 127.5619 -5.433 -68.8904 -178.9824 174.7319 64.6399 41.5819 -68.5101 76.5102 -175.9873 -46.9041 60.5985 -156.147 -48.6444 -92.5424 162.6302 138.2794 33.452 29.4104 -75.417 76.5774 -31.3709 -159.1908 92.8609 -32.497 -140.4453 46.6216 156.4944 -65.7211 44.1517 131.4344 -113.3765 -4.3121 -116.8946 -1.7056 107.3589 55.4914 164.1644 -57.3977 51.2754 -37.1412 -170.46 71.7034 70.4887 -62.8301 179.3332 56.3457 177.2514 -57.0044 -50.3811 70.5246 -163.7312 77.6154 -150.2831 -35.6253 -179.9862 -47.8846 66.7731 -67.705 37.1851 177.4959 -77.614 51.1339 156.024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 629.1817774349 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= 1.53D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 22 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00110 0.00184 0.00263 0.00303 0.00349 0.00399 0.00413 0.00449 0.00616 0.00737 0.00909 0.01166 0.01346 0.01392 0.01627 0.01931 0.02225 0.02800 0.03010 0.03224 0.03412 0.03548 0.03679 0.03742 0.03850 0.04188 0.04349 0.04373 0.04655 0.05048 0.05193 0.05291 0.05379 0.05500 0.05583 0.05828 0.05994 0.06102 0.06121 0.06282 0.06439 0.06639 0.06736 0.06859 0.07230 0.07358 0.07390 0.07678 0.07971 0.08052 0.08106 0.08376 0.08792 0.08858 0.09195 0.09741 0.10812 0.11075 0.11656 0.35583 0.38849 0.41633 0.43668 0.45447 0.45724 0.47317 0.47930 0.49229 0.49712 0.50383 0.51354 0.54597 0.54751 0.54908 0.54936 0.55005 0.55065 0.56720 -6.96234217e-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 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 1.87027 1.82486 3.31928 3.33206 3.27865 1.93614 2.91685 1.86422 3.46179 1.85135 1.82354 1.86121 3.38065 1.91916 1.96391 2.98753 2.83203 1.82536 1.82455 1.85451 1.84572 3.19375 3.52460 1.82536 1.88337 3.40766 1.82607 1.82609 3.43393 1.85818 1.85278 1.85619 1.75220 1.87713 2.05801 2.03695 1.85484 2.09010 1.97588 1.42974 1.85853 2.13247 1.95413 1.87942 1.86966 1.85445 1.80616 1.93403 1.85088 1.90769 1.77630 1.83346 1.81886 1.75070 1.82229 2.01082 1.81529 1.84234 1.86448 2.05652 1.85404 2.01178 2.10836 1.42066 1.84052 2.00761 2.06128 1.77767 1.86014 1.82633 2.98561 3.09485 2.90829 2.97780 3.06405 2.99607 3.07229 3.01162 3.00500 3.00443 2.98920 3.03121 3.08843 3.17458 3.07970 3.11078 3.23625 3.20762 3.12207 3.05470 3.07025 3.29612 3.17805 3.03754 0.20813 -2.15624 1.73353 2.30557 -0.05879 -2.45222 -1.63048 2.28834 -0.10508 -1.24621 3.01829 3.04263 1.02394 0.67581 -1.34289 1.35625 -3.01809 -0.80314 1.10570 -2.70062 -0.79178 -1.63469 2.79837 2.39537 0.54525 0.48507 -1.36506 1.36260 -0.53005 -2.84398 1.54654 -0.57255 -2.46521 0.91680 2.88833 -1.05513 0.91640 2.27157 -1.98443 -0.05479 -2.04587 -0.01868 1.91095 0.97820 2.87889 -1.00651 0.89418 -0.70523 -2.99443 1.19212 1.26417 -1.02504 -3.12167 0.96248 3.10030 -0.93911 -0.90068 1.23714 -2.80227 1.37614 -2.60936 -0.58435 -3.11192 -0.81423 1.21078 -1.19934 0.63535 3.11944 -1.32907 0.87593 2.71061 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 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 0.00001 -0.00000 0.00000 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-0.00022 -0.00023 0.00028 -0.00014 -0.00016 0.00008 0.00030 0.00018 0.00040 0.00018 0.00040 0.00008 0.00000 0.00027 0.00020 0.00012 0.00004 0.00022 0.00002 -0.00005 -0.00024 0.00015 -0.00004 0.00007 0.00007 0.00022 0.00022 0.00007 0.00007 -0.00012 -0.00028 0.00002 -0.00014 0.00015 0.00015 0.00026 -0.00003 -0.00004 0.00007 0.00008 0.00015 0.00007 0.00014 -0.00040 -0.00006 -0.00025 -0.00073 -0.00039 -0.00057 0.00007 -0.00020 0.00010 -0.00000 -0.00028 0.00003 -0.00030 -0.00008 -0.00016 -0.00014 0.00007 -0.00001 -0.00025 -0.00002 -0.00019 0.00005 -0.00030 -0.00007 1.87025 1.82485 3.31892 3.33189 3.27873 1.93610 2.91698 1.86425 3.46179 1.85134 1.82353 1.86121 3.38006 1.91914 1.96397 2.98744 2.83184 1.82535 1.82454 1.85447 1.84570 3.19363 3.52472 1.82536 1.88337 3.40797 1.82605 1.82607 3.43360 1.85821 1.85280 1.85621 1.75196 1.87723 2.05796 2.03689 1.85503 2.09036 1.97595 1.42936 1.85851 2.13256 1.95406 1.87948 1.86957 1.85436 1.80618 1.93390 1.85082 1.90739 1.77643 1.83341 1.81887 1.75083 1.82243 2.01056 1.81546 1.84224 1.86449 2.05664 1.85415 2.01181 2.10840 1.42038 1.84058 2.00761 2.06137 1.77785 1.86003 1.82636 2.98562 3.09474 2.90841 2.97783 3.06384 2.99600 3.07236 3.01151 3.00508 3.00446 2.98937 3.03104 3.08849 3.17442 3.07997 3.11091 3.23641 3.20761 3.12207 3.05469 3.07005 3.29575 3.17780 3.03734 0.20825 -2.15654 1.73321 2.30578 -0.05901 -2.45245 -1.63020 2.28820 -0.10524 -1.24613 3.01859 3.04281 1.02434 0.67599 -1.34248 1.35634 -3.01809 -0.80286 1.10589 -2.70051 -0.79175 -1.63447 2.79839 2.39532 0.54501 0.48522 -1.36509 1.36268 -0.52998 -2.84376 1.54677 -0.57248 -2.46514 0.91668 2.88806 -1.05512 0.91626 2.27172 -1.98428 -0.05454 -2.04590 -0.01872 1.91103 0.97828 2.87904 -1.00644 0.89432 -0.70563 -2.99449 1.19187 1.26344 -1.02543 -3.12225 0.96255 3.10009 -0.93902 -0.90068 1.23686 -2.80225 1.37584 -2.60944 -0.58451 -3.11206 -0.81415 1.21077 -1.19958 0.63533 3.11925 -1.32902 0.87562 2.71054 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.001252 0.000258 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.448807e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 2 4 4 5 6 6 7 7 7 9 9 10 12 13 15 15 17 17 18 19 19 19 22 22 22 25 25 2 3 5 11 15 9 13 13 7 17 8 11 26 10 12 19 25 14 16 28 18 21 22 20 21 28 23 24 27 26 27 0.9897 0.9657 1.7565 1.7633 1.735 1.0246 1.5435 0.9865 1.8319 0.9797 0.965 0.9849 1.789 1.0156 1.0393 1.5809 1.4986 0.9659 0.9655 0.9814 0.9767 1.6901 1.8651 0.9659 0.9966 1.8033 0.9663 0.9663 1.8172 0.9833 0.9805 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 2 3 3 5 6 6 6 8 8 11 4 4 10 4 4 5 2 2 16 6 6 18 10 10 10 20 20 21 18 18 18 23 23 24 12 12 26 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 3 5 11 5 11 11 8 11 26 11 26 26 10 12 12 5 14 14 16 28 28 18 21 21 20 21 28 21 28 28 23 24 27 24 27 27 26 27 27 106.3519 100.3935 107.5513 117.9151 116.7084 106.2745 119.7541 113.2094 81.9178 106.4858 122.1816 111.9633 107.683 107.1235 106.2524 103.4856 110.8119 106.0479 109.3026 101.7746 105.0493 104.2127 100.3078 104.4094 115.2115 104.0084 105.5586 106.8269 117.8299 106.2285 115.2665 120.8001 81.3981 105.454 115.0274 118.1029 101.8533 106.5779 104.6412 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 1 9 1 7 9 1 9 17 17 7 22 15 1 9 1 7 9 1 9 17 17 7 22 2 4 5 6 10 11 12 18 21 26 27 28 2 4 5 6 10 11 12 18 21 26 27 15 13 13 17 19 7 25 22 19 25 25 19 15 13 13 17 19 7 25 22 19 25 25 4 7 10 9 1 4 1 4 1 4 6 5 4 7 10 9 1 4 1 4 1 4 6 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 171.0626 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.3217 166.6325 170.6156 175.5573 171.6624 176.0293 172.5529 172.1741 172.1413 171.2685 173.6757 176.9542 181.8899 176.4536 178.2344 185.4236 183.7833 178.8813 175.0215 175.9123 188.8536 182.0887 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2 2 2 3 3 3 5 5 5 2 2 3 3 11 11 3 3 5 5 11 11 8 8 11 11 26 26 6 6 8 8 11 11 10 10 12 12 4 4 4 12 12 12 4 4 10 10 2 2 2 16 16 16 6 6 6 18 18 18 6 6 6 21 21 21 18 18 23 23 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 22 22 22 22 22 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 25 25 25 25 25 25 13 13 13 13 19 19 19 19 19 19 25 25 25 25 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 25 25 6 8 26 6 8 26 6 8 26 4 14 4 14 4 14 16 28 16 28 16 28 18 21 18 21 18 21 12 27 12 27 12 27 5 14 5 14 20 21 28 20 21 28 26 27 26 27 10 20 21 10 20 21 10 20 28 10 20 28 23 24 27 23 24 27 12 26 12 26 12 11.925 -123.5432 99.3238 132.0995 -3.3686 -140.5017 -93.4196 131.1123 -6.0208 -71.4023 172.935 174.3299 58.6672 38.721 -76.9417 77.7076 -172.9241 -46.0165 63.3518 -154.7342 -45.3658 -93.6608 160.3348 137.2448 31.2403 27.7925 -78.2119 78.0715 -30.3699 -162.9482 88.6104 -32.8048 -141.2462 52.5287 165.4892 -60.4547 52.5059 130.1512 -113.6994 -3.1394 -117.2198 -1.0704 109.4896 56.0469 164.9482 -57.6685 51.2327 -40.4066 -171.5682 68.3034 72.4314 -58.7302 -178.8586 55.1461 177.6339 -53.8072 -51.6051 70.8827 -160.5584 78.8469 -149.5051 -33.4806 -178.2998 -46.6517 69.3727 -68.7169 36.4027 178.7306 -76.1498 50.187 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0273661986 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:.2869,-2.6057,-.4926;.5087,-2.5709,.4745;.1613,-3.5359,-.7071;1.9403,.1091,-.9749;1.6313,-1.8203,-1.2168;-1.885,.1294,.7329;-1.7513,-.8487,-.8289;-2.5136,-1.2668,-1.2407;1.6022,.9985,-.5761;1.3512,.8171,.3935;-1.0677,-1.5498,-.7377;.7055,1.2259,-1.0741;2.3508,-1.2246,-1.5348;2.2346,-1.1764,-2.4907;.9432,-2.2945,2.0731;1.8699,-2.5465,2.1361;-1.7732,.7485,1.4799;-1.8679,1.6279,1.0729;.8188,.4572,1.8097;1.1406,1.0429,2.5048;-.1686,.6119,1.7417;-1.8999,3.1725,-.0174;-2.7687,3.4758,-.2993;-1.4333,3.9658,.2646;-.5651,1.4447,-1.7355;-1.0459,.6102,-1.5352;-1.0325,2.1281,-1.2119;.9518,-1.3163,2.0824; 0.000000 0.992849 0.000000 0.962850 1.564650 0.000000 3.215043 3.366405 4.064796 0.000000 1.717181 2.164309 2.315981 1.968958 0.000000 3.701284 3.617726 4.437954 4.189237 4.468453 0.000000 2.711824 3.126020 3.300576 3.816603 3.540658 1.847609 0.000000 3.192911 3.711683 3.548052 4.669090 4.181701 2.497903 0.962004 0.000000 3.837581 3.878116 4.759615 1.031695 2.890889 3.824783 3.836905 4.744733 0.000000 3.692330 3.492079 4.644954 1.649506 3.102853 3.325806 3.727538 4.685034 1.017833 0.000000 1.734899 2.235429 2.335850 3.443259 2.754487 2.377024 0.983384 1.556793 3.694308 3.568286 0.000000 3.898032 4.105193 4.806867 1.667819 3.187017 3.343416 3.224982 4.074825 1.050544 1.654630 3.310902 0.000000 2.693221 3.040298 3.289546 1.503588 0.986784 4.991759 4.179308 4.873403 2.534114 2.980969 3.525211 2.987315 0.000000 3.135085 3.703473 3.612056 2.009124 1.549614 5.391402 4.330830 4.910740 2.965753 3.615629 3.757295 3.180520 0.964058 0.000000 2.666545 1.679477 3.143528 4.007750 3.394403 3.958610 4.215701 4.897656 4.277413 3.559436 3.535421 4.728090 4.017872 4.872969 0.000000 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3.89504 3.90413 3.91338 3.92283 3.92514 3.93647 3.94026 3.95400 3.96766 4.96351 4.97926 4.99768 5.00807 5.01465 5.02395 5.03926 5.05457 5.19519 5.37235 5.39485 5.40512 5.42033 5.44363 5.47256 5.48033 5.50687 5.61110 5.65173 5.65904 5.66936 5.67374 5.68301 5.68620 5.75666 5.75983 5.80013 49.85906 49.86867 49.88596 49.91021 49.91854 49.92709 49.93933 49.94780 49.98813 1-A. -2.4343 -1.5795 0.6556 2.9750 -12.3009 -65.0824 -38.2295 -3.5002 8.8191 -12.3826 26.2367 -26.5448 0.3081 -3.5002 8.8191 -12.3826 -112.3599 -40.9755 31.7844 21.5531 1.2290 5.2418 -0.1990 18.0613 -16.2018 -10.3161 -573.9597 -772.1993 -354.0137 44.6557 95.5591 -90.8098 -44.5026 38.7007 -70.4004 -416.2857 -235.2547 -201.4463 -52.7731 14.1802 9.2536 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 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3.852427 3.594933 1.831901 0.000000 3.232187 3.748946 3.589485 4.733686 4.263095 2.457970 0.964975 0.000000 3.887930 3.892203 4.820227 1.024564 2.938627 3.798557 3.870265 4.797161 0.000000 3.765518 3.536182 4.722187 1.647191 3.176291 3.327237 3.772112 4.736084 1.015574 0.000000 1.763251 2.267394 2.360544 3.495055 2.816059 2.397497 0.984909 1.562252 3.743208 3.632950 0.000000 3.943765 4.118504 4.863642 1.660362 3.228078 3.297818 3.263821 4.136699 1.039258 1.643843 3.359528 0.000000 2.724674 3.005739 3.343895 1.543532 0.986504 5.021986 4.247832 4.980773 2.567090 3.011620 3.596620 3.032731 0.000000 3.232126 3.725002 3.721679 2.091650 1.559828 5.537247 4.539687 5.172218 3.057768 3.704987 3.951291 3.328756 0.965938 0.000000 2.716168 1.734986 3.209434 3.933685 3.395136 4.063647 4.264665 4.952990 4.210939 3.509000 3.593546 4.676818 3.929774 4.833429 0.000000 3.172947 2.247188 3.589086 4.042501 3.484015 4.928002 5.055951 5.769017 4.421769 3.785922 4.324251 5.054464 3.868414 4.795466 0.965512 0.000000 4.493161 4.272068 5.271105 4.505514 5.134835 0.979690 2.802737 3.422909 3.959880 3.335058 3.305844 3.563872 5.531088 6.120074 4.247904 5.080503 0.000000 5.092981 4.976025 5.915047 4.590592 5.504422 1.543900 3.144511 3.748234 3.896165 3.419826 3.792910 3.354128 5.778440 6.279457 5.036715 5.809170 0.976711 0.000000 3.987855 3.433823 4.882130 3.056050 4.000395 2.965050 3.965175 4.880126 2.591882 1.580933 3.840101 2.994757 4.108560 4.937369 2.777372 3.217189 2.679286 3.073769 0.000000 4.916312 4.300625 5.792506 3.733298 4.848063 3.674504 4.865813 5.767555 3.156594 2.175625 4.793602 3.634743 4.851480 5.688076 3.376238 3.681233 3.172112 3.457816 0.965940 0.000000 4.061727 3.609532 4.941529 3.502346 4.350794 2.099673 3.417011 4.276130 2.958856 2.062871 3.501465 3.019352 4.587764 5.336127 3.175929 3.826525 1.690058 2.152164 0.996638 1.575973 0.000000 6.316744 6.369724 7.171355 5.064196 6.350273 3.141122 4.187930 4.710074 4.219703 4.103573 4.945491 3.477877 6.412433 6.718142 6.592830 7.265167 2.834064 1.865139 4.307614 4.555075 3.609411 0.000000 6.915846 7.033882 7.715798 5.887299 7.055689 3.609274 4.545285 4.893248 5.092701 5.018709 5.405335 4.272819 7.169992 7.412087 7.347097 8.069654 3.374144 2.439479 5.190555 5.456085 4.422453 0.966313 0.000000 6.970879 6.956459 7.865342 5.352161 6.850864 3.906029 5.039152 5.624062 4.411996 4.291472 5.727340 3.805004 6.799417 7.124937 7.021087 7.620081 3.449988 2.501656 4.505196 4.566813 3.929979 0.966327 1.537915 0.000000 4.379228 4.747279 5.203727 2.982726 4.036569 3.007547 2.759166 3.418633 2.536314 2.965306 3.235070 1.498644 4.055062 4.138829 5.550269 6.097395 3.431650 3.023872 3.962046 4.633240 3.616945 2.789800 3.333574 3.372781 0.000000 3.695600 4.116501 4.467073 3.126458 3.707550 2.373760 1.788962 2.443448 2.877520 3.116951 2.342738 1.954023 3.963912 4.106001 5.061596 5.700331 3.028408 2.845630 3.865282 4.656866 3.416020 3.116639 3.576351 3.866447 0.983305 0.000000 5.040177 5.286661 5.888690 3.642418 4.842153 2.846406 3.128594 3.751882 2.976291 3.196607 3.764005 2.011388 4.867952 5.040717 5.874671 6.476863 3.041840 2.401450 3.945066 4.483035 3.450486 1.817160 2.391975 2.426970 0.980450 1.554202 0.000000 3.020992 2.160588 3.725125 3.450752 3.436951 3.538803 4.036736 4.837655 3.521926 2.698221 3.530611 4.005657 3.822084 4.746503 0.981362 1.545099 3.578896 4.290924 1.803255 2.410625 2.291187 5.786623 6.586447 6.145473 4.943913 4.565886 5.171836 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.349,-.2057,1.3673;2.4855,.6289,.8533;3.0392,-.2253,2.0424;.9693,-1.4546,-1.3148;2.43,-1.3913,.0738;-1.1813,1.098,1.1871;-.2894,-.211,2.1072;-.4017,-.286,3.0627;.0586,-1.1159,-1.6396;.0907,-.1008,-1.644;.681,-.2114,1.9389;-.6415,-1.3816,-.919;2.3431,-1.8979,-.7682;2.3283,-2.8308,-.5182;2.5243,1.9896,-.2225;3.2313,1.8659,-.8682;-1.6399,1.7007,.5655;-2.4244,1.1957,.2766;.0946,1.4698,-1.4635;-.1834,1.9738,-2.2392;-.5864,1.6328,-.7543;-3.7597,-.0047,-.2281;-4.4966,-.0863,.3915;-4.1642,.0448,-1.1043;-1.5922,-1.7102,.1919;-1.168,-1.2647,.9591;-2.4078,-1.1925,.0246;1.6925,1.8682,-.7289; 0.9476716 0.5532519 0.5112604 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.66D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 -9.57725146e-01 -6.21441117e-01 2.57924508e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 1 0.000245328 0.001444006 0.000045794 -0.000255049 -0.000417627 -0.000087931 -0.000518206 -0.002729876 -0.000947402 -0.000540281 0.002240351 0.001077181 -0.001565685 -0.001177242 0.000675985 -0.000165090 -0.001493634 -0.002523984 0.000135101 0.002802403 0.001019100 -0.002665547 -0.001090885 -0.001129573 0.000587971 0.000208361 -0.000390539 0.000512016 -0.000098179 -0.001095507 0.001484094 -0.001769063 0.000025118 0.002281332 -0.000247645 0.001180608 0.002293666 -0.000664482 -0.000110424 0.000594142 -0.000302498 -0.002773765 -0.001778313 -0.001652137 0.001027882 0.003267562 -0.001430180 0.000876049 -0.001457116 -0.000331122 0.002041930 -0.000468987 0.002571778 -0.001526873 -0.000389914 -0.000582839 0.000680871 0.000871969 0.000893413 0.001478327 0.000888270 -0.000478329 0.000801243 0.001591343 -0.004081576 0.000458407 -0.003620654 0.000896401 -0.001179119 0.001977046 0.003079367 0.001246473 -0.001143570 0.000617018 -0.002260244 -0.000836329 -0.000811382 0.000622122 -0.000891901 0.001085663 0.000835913 -0.000433197 0.003519934 -0.000067641 0.004081576 0.001514058 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.772718197247 -688.772718772077 -0.000000574830 -688.772718773667 -0.000000001590 -688.772718778573 -0.000000004906 -688.772718778711 -0.000000000138 -688.772718778729 -0.000000000018 -688.772718779 6 6.863612189279e+02 -2.860903260714e+03 8.622646386474e+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) PT19306.800S Tue Aug 1 12:35:57 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 -0.752347 0.442828 0.348722 0.505720 0.422097 0.368638 -0.744627 0.355138 -0.662104 0.444411 0.394075 0.499121 -0.717757 0.324707 -0.708338 0.312657 -0.715183 0.381648 -0.765779 0.344887 0.452917 -0.661978 0.334762 0.329179 -0.734812 0.385166 0.414227 0.402024 1.00000 -19.17478 -19.14783 -19.14121 -19.13832 -19.13569 -19.13323 -19.13019 -19.12883 -19.12046 -1.07995 -1.03743 -1.03365 -1.03136 -1.02541 -1.01852 -1.01265 -1.00734 -1.00293 -0.57479 -0.56984 -0.55401 -0.54924 -0.54842 -0.54462 -0.54040 -0.53757 -0.53297 -0.52815 -0.45566 -0.44453 -0.43491 -0.41361 -0.40864 -0.40391 -0.39725 -0.39091 -0.37589 -0.34553 -0.34220 -0.33893 -0.33613 -0.33460 -0.33078 -0.32738 -0.32248 0.00098 0.02662 0.04350 0.05110 0.06144 0.07944 0.08557 0.10179 0.10492 0.10863 0.11840 0.12842 0.13551 0.13858 0.14381 0.14620 0.15128 0.15579 0.16207 0.17336 0.17952 0.18191 0.19018 0.19879 0.20878 0.21682 0.22030 0.22251 0.22972 0.23090 0.23465 0.24271 0.24892 0.25916 0.26516 0.26702 0.27726 0.27831 0.28350 0.28824 0.29168 0.29428 0.30378 0.30794 0.31468 0.32073 0.35632 0.36706 0.40470 0.41075 0.42349 0.43101 0.45964 0.46894 0.49335 0.49844 0.50486 0.52001 0.52224 0.53024 0.55160 0.55403 0.55735 0.56209 0.58460 0.58668 0.59820 0.61640 0.62593 0.63091 0.65400 0.67190 0.68468 0.69006 0.91403 0.92769 0.94280 0.94681 0.95850 0.97087 0.98695 0.99254 0.99990 1.02846 1.03867 1.04351 1.04499 1.05494 1.05794 1.05920 1.06717 1.07527 1.07947 1.08562 1.09304 1.10287 1.12067 1.12155 1.12684 1.15269 1.15904 1.17115 1.21122 1.23564 1.24426 1.26225 1.27123 1.28021 1.28498 1.29588 1.32316 1.32930 1.34277 1.35837 1.36588 1.37442 1.40239 1.40462 1.41101 1.43417 1.45164 1.46359 1.47036 1.50566 1.52799 1.54242 1.55962 1.57271 1.58419 1.59042 1.59852 1.61305 1.63543 1.64482 1.64888 1.66592 1.67633 1.69809 1.70337 1.74462 1.74953 1.75477 1.78414 1.80174 1.85328 1.85996 1.88350 1.97343 2.00599 2.02024 2.02873 2.04341 2.05720 2.10013 2.15934 2.18990 2.21571 2.26178 2.27547 2.29864 2.33192 2.35726 2.35957 2.39004 2.40929 2.44769 2.45534 2.53840 2.55764 2.58123 2.59405 2.59755 2.62477 2.62628 2.68450 2.69840 2.72779 2.73089 2.75302 2.75629 2.78366 2.80312 2.81884 2.86374 2.87286 2.90689 3.07777 3.07896 3.08433 3.09900 3.10936 3.11062 3.11397 3.12925 3.13167 3.14293 3.15169 3.15482 3.16318 3.16964 3.18158 3.19185 3.27576 3.29405 3.29692 3.30412 3.30883 3.31385 3.31962 3.32443 3.33120 3.35584 3.50125 3.66443 3.67998 3.68518 3.69519 3.70508 3.72880 3.73376 3.76588 3.85373 3.88942 3.89098 3.90687 3.91552 3.91689 3.92694 3.92898 3.94753 3.95593 4.96461 4.97744 4.99476 5.00638 5.01214 5.02453 5.03845 5.05446 5.17136 5.37260 5.39219 5.39375 5.41813 5.44591 5.45090 5.47022 5.49438 5.60039 5.64129 5.65132 5.65810 5.66452 5.66880 5.67862 5.72817 5.75153 5.77486 49.85348 49.86014 49.88303 49.90503 49.90906 49.92291 49.93398 49.93610 49.97858 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 -0.733549 0.425206 0.346222 0.507833 0.411951 0.378138 -0.746726 0.357226 -0.638503 0.451365 0.394970 0.497627 -0.725134 0.333512 -0.707173 0.310190 -0.741534 0.393097 -0.752568 0.345447 0.438922 -0.669845 0.335557 0.332804 -0.742320 0.381085 0.415426 0.400775 1.00000 -8.65128913e-01 -7.21222083e-01 2.32311738e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1989 -1.8332 0.0590 2.8634 -11.2922 -62.8993 -37.8099 -4.5540 8.8183 -12.5157 26.0416 -25.5655 -0.4761 -4.5540 8.8183 -12.5157 -115.5308 -38.0667 34.3374 28.6073 -6.9978 3.7217 0.3493 15.5256 -24.1317 -6.5966 -594.4505 -732.8978 -371.7895 37.2332 108.2069 -107.5444 -40.5690 43.9951 -74.2203 -402.4101 -243.4884 -194.3285 -56.9958 3.4689 9.7771 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.7727188 4.662E-9 1.196E-5 -4.1839343,16.4202538,-12.2363196,-10.3116847,8.2215081,10.8079957 C01 [X(H19O9)] -0.3090341 0.8131901 -0.7157994 0.000002850 0.000014226 -0.000001726 0.000023206 -0.000000535 -0.000008323 0.000012271 0.000004818 0.000001609 -0.000010167 0.000041907 -0.000000194 0.000001761 -0.000019494 0.000006680 -0.000001688 0.000001731 0.000004863 -0.000007007 -0.000003141 0.000008590 0.000010770 -0.000013964 -0.000002472 0.000006404 -0.000028103 0.000019635 0.000004332 0.000031771 -0.000017903 0.000000581 -0.000006191 -0.000006644 -0.000006199 -0.000011362 -0.000005190 0.000009041 0.000009880 -0.000001910 -0.000004363 0.000004946 -0.000000435 0.000000650 0.000010042 0.000003946 0.000007884 0.000010914 -0.000008801 0.000014251 -0.000003425 -0.000005971 -0.000004527 -0.000017426 -0.000002006 -0.000009002 -0.000023925 0.000002270 0.000002110 0.000013897 -0.000009875 -0.000010700 0.000003399 0.000000888 -0.000015469 0.000027192 -0.000004921 -0.000003596 -0.000018734 0.000001785 -0.000016833 -0.000016151 -0.000001627 0.000002456 0.000007675 0.000012904 -0.000002943 -0.000013507 0.000006125 -0.000019590 -0.000011239 0.000002416 0.000013515 0.000004797 0.000006289 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:.2612,-2.6691,-.5351;.5237,-2.6302,.4184;.1163,-3.6017,-.7395;1.941,.0983,-.9552;1.6386,-1.8693,-1.2758;-1.8973,.1714,.6765;-1.7854,-.8703,-.8262;-2.5823,-1.2776,-1.187;1.6033,.9798,-.5569;1.3582,.806,.4132;-1.114,-1.5871,-.7525;.7157,1.2153,-1.0434;2.3881,-1.2716,-1.5085;2.4273,-1.2558,-2.4735;1.0374,-2.2867,2.0396;1.972,-2.5107,2.1324;-1.8192,.7969,1.4265;-1.8937,1.6783,1.0124;.8056,.4749,1.857;1.1316,1.0473,2.5635;-.1749,.6375,1.7831;-1.921,3.2358,-.0135;-2.7977,3.5289,-.295;-1.4668,4.0341,.2868;-.6026,1.4594,-1.7131;-1.0898,.6303,-1.5081;-1.0588,2.151,-1.189;1.0077,-1.306,2.0555; Gaussian 16 GINC-DEPAZ02 LAMSABHI Optimization basicity/ CONF20 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:.2612,-2.6691,-.5351;.5237,-2.6303,.4184;.1163,-3.6017,-.7395;1.941,.0983,-.9552;1.6386,-1.8693,-1.2758;-1.8973,.1714,.6765;-1.7854,-.8703,-.8262;-2.5823,-1.2776,-1.187;1.6033,.9798,-.5569;1.3582,.806,.4132;-1.114,-1.5871,-.7525;.7157,1.2153,-1.0434;2.3881,-1.2716,-1.5085;2.4273,-1.2558,-2.4735;1.0374,-2.2867,2.0396;1.972,-2.5107,2.1324;-1.8192,.7969,1.4265;-1.8937,1.6783,1.0124;.8056,.4749,1.857;1.1316,1.0473,2.5635;-.1749,.6375,1.7831;-1.921,3.2358,-.0135;-2.7977,3.5289,-.295;-1.4668,4.0341,.2868;-.6026,1.4594,-1.7131;-1.0898,.6303,-1.5081;-1.0588,2.151,-1.189;1.0077,-1.3059,2.0555; Optimization basicity/ CONF20 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/CONF20/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 2 4 4 5 6 6 7 7 7 9 9 10 12 13 15 15 17 17 18 19 19 19 22 22 22 25 25 2 3 5 11 15 9 13 13 7 17 8 11 26 10 12 19 25 14 16 28 18 21 22 20 21 28 23 24 27 26 27 0.9897 0.9657 1.7565 1.7633 1.735 1.0246 1.5435 0.9865 1.8319 0.9797 0.965 0.9849 1.789 1.0156 1.0393 1.5809 1.4986 0.9659 0.9655 0.9814 0.9767 1.6901 1.8651 0.9659 0.9966 1.8033 0.9663 0.9663 1.8172 0.9833 0.9805 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 2 3 3 5 6 6 6 8 8 11 4 4 10 4 4 5 2 2 16 6 6 18 10 10 10 20 20 21 18 18 18 23 23 24 12 12 26 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 3 5 11 5 11 11 8 11 26 11 26 26 10 12 12 5 14 14 16 28 28 18 21 21 20 21 28 21 28 28 23 24 27 24 27 27 26 27 27 106.3519 100.3935 107.5513 117.9151 116.7084 106.2745 119.7541 113.2094 81.9178 106.4858 122.1816 111.9633 107.683 107.1235 106.2524 103.4856 110.8119 106.0479 109.3026 101.7746 105.0493 104.2127 100.3078 104.4094 115.2115 104.0084 105.5586 106.8269 117.8299 106.2285 115.2665 120.8001 81.3981 105.454 115.0274 118.1029 101.8533 106.5779 104.6412 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 1 9 1 7 9 1 9 17 17 7 22 15 1 9 1 7 9 1 9 17 17 7 22 15 2 4 5 6 10 11 12 18 21 26 27 28 2 4 5 6 10 11 12 18 21 26 27 28 15 13 13 17 19 7 25 22 19 25 25 19 15 13 13 17 19 7 25 22 19 25 25 19 4 7 10 9 1 4 1 4 1 4 6 5 4 7 10 9 1 4 1 4 1 4 6 5 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 171.0626 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.3217 166.6325 170.6156 175.5573 171.6624 176.0293 172.5529 172.1741 172.1413 171.2685 173.6757 176.9542 181.8899 176.4536 178.2344 185.4236 183.7833 178.8813 175.0215 175.9123 188.8536 182.0887 174.0383 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 2 2 2 3 3 3 5 5 5 2 2 3 3 11 11 3 3 5 5 11 11 8 8 11 11 26 26 6 6 8 8 11 11 10 10 12 12 4 4 4 12 12 12 4 4 10 10 2 2 2 16 16 16 6 6 6 18 18 18 6 6 6 21 21 21 18 18 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 25 25 25 25 25 25 13 13 13 13 19 19 19 19 19 19 25 25 25 25 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 25 25 25 6 8 26 6 8 26 6 8 26 4 14 4 14 4 14 16 28 16 28 16 28 18 21 18 21 18 21 12 27 12 27 12 27 5 14 5 14 20 21 28 20 21 28 26 27 26 27 10 20 21 10 20 21 10 20 28 10 20 28 23 24 27 23 24 27 12 26 12 26 12 26 11.925 -123.5432 99.3238 132.0995 -3.3686 -140.5017 -93.4196 131.1123 -6.0208 -71.4023 172.935 174.3299 58.6672 38.721 -76.9417 77.7076 -172.9241 -46.0165 63.3518 -154.7342 -45.3658 -93.6608 160.3348 137.2448 31.2403 27.7925 -78.2119 78.0715 -30.3699 -162.9482 88.6104 -32.8048 -141.2462 52.5287 165.4892 -60.4547 52.5059 130.1512 -113.6994 -3.1394 -117.2198 -1.0704 109.4896 56.0469 164.9482 -57.6685 51.2327 -40.4066 -171.5682 68.3034 72.4314 -58.7302 -178.8586 55.1461 177.6339 -53.8072 -51.6051 70.8827 -160.5584 78.8469 -149.5051 -33.4806 -178.2998 -46.6517 69.3727 -68.7169 36.4027 178.7306 -76.1498 50.187 155.3066 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00054 0.00077 0.00094 0.00108 0.00146 0.00168 0.00180 0.00213 0.00230 0.00279 0.00323 0.00369 0.00444 0.00485 0.00491 0.00583 0.00656 0.00702 0.00729 0.00734 0.00820 0.00837 0.00857 0.00880 0.00957 0.00965 0.01076 0.01097 0.01149 0.01211 0.01228 0.01270 0.01292 0.01362 0.01425 0.01499 0.01531 0.01615 0.01637 0.01750 0.01831 0.01932 0.02052 0.02146 0.02297 0.02517 0.02754 0.03068 0.03376 0.03979 0.04392 0.04552 0.04697 0.05188 0.05344 0.05503 0.05611 0.05907 0.06521 0.28751 0.32779 0.33528 0.38137 0.40383 0.40695 0.42741 0.43390 0.44500 0.45232 0.45587 0.47290 0.52192 0.52398 0.52435 0.52544 0.52555 0.52608 0.52790 Angle between quadratic step and forces= 65.21 degrees. 1 2 3 0.00112158 0.00000102 0.00000000 0.00000088 0.00000040 0.00000040 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 1.87027 1.82486 3.31928 3.33206 3.27865 1.93614 2.91685 1.86422 3.46179 1.85135 1.82354 1.86121 3.38065 1.91916 1.96391 2.98753 2.83203 1.82536 1.82455 1.85451 1.84572 3.19375 3.52460 1.82536 1.88337 3.40766 1.82607 1.82609 3.43393 1.85818 1.85278 1.85619 1.75220 1.87713 2.05801 2.03695 1.85484 2.09010 1.97588 1.42974 1.85853 2.13247 1.95413 1.87942 1.86966 1.85445 1.80616 1.93403 1.85088 1.90769 1.77630 1.83346 1.81886 1.75070 1.82229 2.01082 1.81529 1.84234 1.86448 2.05652 1.85404 2.01178 2.10836 1.42066 1.84052 2.00761 2.06128 1.77767 1.86014 1.82633 2.98561 3.09485 2.90829 2.97780 3.06405 2.99607 3.07229 3.01162 3.00500 3.00443 2.98920 3.03121 3.08843 3.17458 3.07970 3.11078 3.23625 3.20762 3.12207 3.05470 3.07025 3.29612 3.17805 3.03754 0.20813 -2.15624 1.73353 2.30557 -0.05879 -2.45222 -1.63048 2.28834 -0.10508 -1.24621 3.01829 3.04263 1.02394 0.67581 -1.34289 1.35625 -3.01809 -0.80314 1.10570 -2.70062 -0.79178 -1.63469 2.79837 2.39537 0.54525 0.48507 -1.36506 1.36260 -0.53005 -2.84398 1.54654 -0.57255 -2.46521 0.91680 2.88833 -1.05513 0.91640 2.27157 -1.98443 -0.05479 -2.04587 -0.01868 1.91095 0.97820 2.87889 -1.00651 0.89418 -0.70523 -2.99443 1.19212 1.26417 -1.02504 -3.12167 0.96248 3.10030 -0.93911 -0.90068 1.23714 -2.80227 1.37614 -2.60936 -0.58435 -3.11192 -0.81423 1.21078 -1.19934 0.63535 3.11944 -1.32907 0.87593 2.71061 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 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 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00042 -0.00026 -0.00003 -0.00027 0.00101 0.00005 0.00028 -0.00005 -0.00001 0.00001 -0.00054 -0.00007 0.00022 0.00020 -0.00082 -0.00000 -0.00000 0.00001 -0.00004 -0.00045 0.00083 0.00000 0.00005 -0.00057 -0.00003 -0.00003 -0.00038 0.00006 0.00001 -0.00006 -0.00107 0.00037 -0.00062 -0.00058 0.00187 0.00208 0.00039 -0.00069 -0.00001 -0.00049 -0.00143 0.00023 -0.00007 -0.00023 -0.00026 -0.00026 -0.00014 -0.00116 0.00020 -0.00006 0.00001 0.00054 0.00049 -0.00107 -0.00009 -0.00092 -0.00003 0.00101 0.00120 0.00006 0.00038 -0.00114 0.00010 -0.00022 0.00064 0.00052 0.00056 0.00005 0.00016 -0.00026 -0.00043 -0.00046 -0.00024 -0.00031 0.00030 0.00027 0.00026 0.00059 0.00065 -0.00040 0.00020 -0.00024 0.00064 0.00006 0.00039 0.00013 -0.00020 0.00005 0.00025 -0.00027 -0.00017 -0.00018 0.00068 -0.00260 -0.00056 0.00054 -0.00274 -0.00070 0.00110 -0.00218 -0.00015 -0.00043 0.00031 0.00054 0.00128 0.00002 0.00076 0.00104 0.00073 0.00240 0.00210 0.00061 0.00030 0.00167 0.00109 -0.00092 -0.00149 0.00094 0.00037 0.00019 -0.00066 0.00224 0.00138 -0.00012 -0.00097 0.00030 -0.00018 0.00054 0.00007 0.00025 -0.00043 0.00050 0.00006 -0.00062 0.00031 0.00034 0.00076 0.00014 0.00056 -0.00152 0.00006 -0.00159 -0.00286 -0.00127 -0.00292 0.00080 -0.00052 0.00143 0.00049 -0.00084 0.00112 -0.00188 -0.00133 -0.00117 -0.00115 -0.00059 -0.00044 -0.00032 0.00055 0.00001 0.00089 -0.00033 0.00054 0.00002 0.00000 -0.00042 -0.00026 -0.00003 -0.00027 0.00101 0.00005 0.00028 -0.00005 -0.00001 0.00001 -0.00054 -0.00007 0.00022 0.00020 -0.00082 -0.00000 -0.00000 0.00001 -0.00004 -0.00045 0.00083 0.00000 0.00005 -0.00057 -0.00003 -0.00003 -0.00038 0.00006 0.00001 -0.00006 -0.00107 0.00037 -0.00062 -0.00058 0.00188 0.00208 0.00039 -0.00069 -0.00001 -0.00049 -0.00143 0.00023 -0.00007 -0.00023 -0.00026 -0.00026 -0.00014 -0.00116 0.00020 -0.00006 0.00001 0.00054 0.00049 -0.00107 -0.00008 -0.00092 -0.00003 0.00101 0.00119 0.00006 0.00038 -0.00114 0.00010 -0.00022 0.00064 0.00051 0.00056 0.00005 0.00016 -0.00027 -0.00043 -0.00046 -0.00024 -0.00031 0.00030 0.00027 0.00026 0.00059 0.00065 -0.00040 0.00020 -0.00023 0.00064 0.00006 0.00039 0.00013 -0.00020 0.00005 0.00025 -0.00027 -0.00017 -0.00018 0.00068 -0.00260 -0.00056 0.00054 -0.00274 -0.00070 0.00110 -0.00218 -0.00015 -0.00043 0.00031 0.00054 0.00128 0.00002 0.00076 0.00104 0.00073 0.00240 0.00210 0.00061 0.00030 0.00167 0.00109 -0.00092 -0.00149 0.00094 0.00037 0.00019 -0.00066 0.00224 0.00138 -0.00012 -0.00097 0.00030 -0.00018 0.00054 0.00007 0.00025 -0.00043 0.00050 0.00006 -0.00062 0.00031 0.00034 0.00076 0.00014 0.00056 -0.00152 0.00006 -0.00159 -0.00286 -0.00127 -0.00292 0.00080 -0.00052 0.00143 0.00049 -0.00083 0.00112 -0.00188 -0.00133 -0.00117 -0.00115 -0.00059 -0.00044 -0.00032 0.00055 0.00001 0.00089 -0.00033 0.00054 1.87029 1.82486 3.31887 3.33180 3.27862 1.93588 2.91786 1.86427 3.46207 1.85130 1.82353 1.86122 3.38010 1.91909 1.96414 2.98773 2.83121 1.82536 1.82455 1.85451 1.84568 3.19330 3.52543 1.82537 1.88342 3.40709 1.82604 1.82606 3.43356 1.85824 1.85280 1.85613 1.75113 1.87750 2.05739 2.03637 1.85672 2.09218 1.97627 1.42905 1.85852 2.13198 1.95269 1.87965 1.86959 1.85423 1.80590 1.93377 1.85075 1.90653 1.77650 1.83340 1.81886 1.75124 1.82278 2.00975 1.81520 1.84142 1.86445 2.05753 1.85523 2.01184 2.10874 1.41952 1.84062 2.00739 2.06192 1.77819 1.86069 1.82638 2.98576 3.09458 2.90785 2.97734 3.06382 2.99577 3.07259 3.01189 3.00527 3.00503 2.98985 3.03081 3.08863 3.17434 3.08034 3.11083 3.23664 3.20775 3.12186 3.05475 3.07050 3.29585 3.17788 3.03736 0.20881 -2.15883 1.73297 2.30611 -0.06153 -2.45292 -1.62938 2.28616 -0.10523 -1.24663 3.01860 3.04317 1.02521 0.67583 -1.34213 1.35729 -3.01736 -0.80074 1.10779 -2.70001 -0.79148 -1.63302 2.79946 2.39445 0.54375 0.48601 -1.36469 1.36280 -0.53072 -2.84174 1.54793 -0.57267 -2.46618 0.91709 2.88816 -1.05459 0.91647 2.27182 -1.98485 -0.05429 -2.04581 -0.01930 1.91126 0.97854 2.87965 -1.00636 0.89474 -0.70675 -2.99437 1.19053 1.26131 -1.02631 -3.12459 0.96329 3.09978 -0.93768 -0.90019 1.23630 -2.80115 1.37425 -2.61068 -0.58552 -3.11307 -0.81482 1.21034 -1.19966 0.63590 3.11945 -1.32818 0.87560 2.71115 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.006335 0.001121 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.503566e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 623.5199581337 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) -0.0267980634 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.989704 0.000000 0.965676 1.565309 0.000000 3.264475 3.367614 4.131138 0.000000 1.756489 2.166105 2.367694 2.016400 0.000000 3.767689 3.711781 4.505081 4.171406 4.525278 0.000000 2.740232 3.158858 3.329315 3.852427 3.594933 1.831901 0.000000 3.232187 3.748946 3.589485 4.733686 4.263095 2.457970 0.964975 0.000000 3.887930 3.892203 4.820227 1.024564 2.938627 3.798557 3.870265 4.797161 0.000000 3.765518 3.536182 4.722187 1.647191 3.176291 3.327237 3.772112 4.736084 1.015574 0.000000 1.763251 2.267394 2.360544 3.495055 2.816059 2.397497 0.984909 1.562252 3.743208 3.632950 0.000000 3.943765 4.118504 4.863642 1.660362 3.228078 3.297818 3.263821 4.136699 1.039258 1.643843 3.359528 0.000000 2.724674 3.005739 3.343895 1.543532 0.986504 5.021986 4.247832 4.980773 2.567090 3.011620 3.596620 3.032731 0.000000 3.232126 3.725002 3.721679 2.091650 1.559828 5.537247 4.539687 5.172218 3.057768 3.704987 3.951291 3.328756 0.965938 0.000000 2.716168 1.734986 3.209434 3.933685 3.395136 4.063647 4.264665 4.952990 4.210939 3.509000 3.593546 4.676818 3.929774 4.833429 0.000000 3.172947 2.247188 3.589086 4.042501 3.484015 4.928002 5.055951 5.769017 4.421769 3.785922 4.324251 5.054464 3.868414 4.795466 0.965512 0.000000 4.493161 4.272068 5.271105 4.505514 5.134835 0.979690 2.802737 3.422909 3.959880 3.335058 3.305844 3.563872 5.531088 6.120074 4.247904 5.080503 0.000000 5.092981 4.976025 5.915047 4.590592 5.504422 1.543900 3.144511 3.748234 3.896165 3.419826 3.792910 3.354128 5.778440 6.279457 5.036715 5.809170 0.976711 0.000000 3.987855 3.433823 4.882130 3.056050 4.000395 2.965050 3.965175 4.880126 2.591882 1.580933 3.840101 2.994757 4.108560 4.937369 2.777372 3.217189 2.679286 3.073769 0.000000 4.916312 4.300625 5.792506 3.733298 4.848063 3.674504 4.865813 5.767555 3.156594 2.175625 4.793602 3.634743 4.851480 5.688076 3.376238 3.681233 3.172112 3.457816 0.965940 0.000000 4.061727 3.609532 4.941529 3.502346 4.350794 2.099673 3.417011 4.276130 2.958856 2.062871 3.501465 3.019352 4.587764 5.336127 3.175929 3.826525 1.690058 2.152164 0.996638 1.575973 0.000000 6.316744 6.369724 7.171355 5.064196 6.350273 3.141122 4.187930 4.710074 4.219703 4.103573 4.945491 3.477877 6.412433 6.718142 6.592830 7.265167 2.834064 1.865139 4.307614 4.555075 3.609411 0.000000 6.915846 7.033882 7.715798 5.887299 7.055689 3.609274 4.545285 4.893248 5.092701 5.018709 5.405335 4.272819 7.169992 7.412087 7.347097 8.069654 3.374144 2.439479 5.190555 5.456085 4.422453 0.966313 0.000000 6.970879 6.956459 7.865342 5.352161 6.850864 3.906029 5.039152 5.624062 4.411996 4.291472 5.727340 3.805004 6.799417 7.124937 7.021087 7.620081 3.449988 2.501656 4.505196 4.566813 3.929979 0.966327 1.537915 0.000000 4.379228 4.747279 5.203727 2.982726 4.036569 3.007547 2.759166 3.418633 2.536314 2.965306 3.235070 1.498644 4.055062 4.138829 5.550269 6.097395 3.431650 3.023872 3.962046 4.633240 3.616945 2.789800 3.333574 3.372781 0.000000 3.695600 4.116501 4.467073 3.126458 3.707550 2.373760 1.788962 2.443448 2.877520 3.116951 2.342738 1.954023 3.963912 4.106001 5.061596 5.700331 3.028408 2.845630 3.865282 4.656866 3.416020 3.116639 3.576351 3.866447 0.983305 0.000000 5.040177 5.286661 5.888690 3.642418 4.842153 2.846406 3.128594 3.751882 2.976291 3.196607 3.764005 2.011388 4.867952 5.040717 5.874671 6.476863 3.041840 2.401450 3.945066 4.483035 3.450486 1.817160 2.391975 2.426970 0.980450 1.554202 0.000000 3.020992 2.160588 3.725125 3.450752 3.436951 3.538803 4.036736 4.837655 3.521926 2.698221 3.530611 4.005657 3.822084 4.746503 0.981362 1.545099 3.578896 4.290924 1.803255 2.410625 2.291187 5.786623 6.586447 6.145473 4.943913 4.565886 5.171836 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.349,-.2057,1.3673;2.4855,.6289,.8533;3.0392,-.2253,2.0424;.9693,-1.4546,-1.3148;2.43,-1.3913,.0738;-1.1813,1.098,1.1871;-.2894,-.211,2.1072;-.4017,-.286,3.0627;.0586,-1.1159,-1.6396;.0907,-.1008,-1.644;.681,-.2114,1.9389;-.6415,-1.3816,-.919;2.3431,-1.8979,-.7682;2.3283,-2.8308,-.5182;2.5243,1.9896,-.2225;3.2313,1.8659,-.8682;-1.6399,1.7007,.5655;-2.4244,1.1957,.2766;.0946,1.4698,-1.4635;-.1834,1.9738,-2.2392;-.5864,1.6328,-.7543;-3.7597,-.0047,-.2281;-4.4966,-.0863,.3915;-4.1642,.0448,-1.1043;-1.5922,-1.7102,.1919;-1.168,-1.2647,.9591;-2.4078,-1.1925,.0246;1.6925,1.8682,-.7289; 0.9476716 0.5532519 0.5112604 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= 1.66D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.772718778732 -688.772718779 1 6.863612130019e+02 -2.860903252399e+03 8.622646362584e+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. 8541 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818850. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.38D-14 1.15D-09 XBig12= 3.75D+01 1.17D+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= 1.09D+00 1.21D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 9.32D-03 1.01D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.23D-05 4.42D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 3.08D-08 1.52D-05. 48 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 3.13D-11 6.06D-07. 4 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 2.13D-14 2.14D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 472 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.872 -0.769 93.924 0.263 -1.724 95.027 93.642 -0.725 86.469 0.814 -1.979 90.314 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT8576.900S Tue Aug 1 12:54:25 2023 -19.17477 -19.14783 -19.14121 -19.13832 -19.13569 -19.13323 -19.13019 -19.12883 -19.12046 -1.07995 -1.03743 -1.03365 -1.03136 -1.02541 -1.01852 -1.01265 -1.00734 -1.00293 -0.57479 -0.56984 -0.55401 -0.54924 -0.54842 -0.54462 -0.54040 -0.53757 -0.53297 -0.52815 -0.45566 -0.44453 -0.43491 -0.41361 -0.40864 -0.40391 -0.39725 -0.39091 -0.37589 -0.34553 -0.34220 -0.33893 -0.33613 -0.33460 -0.33078 -0.32738 -0.32248 0.00098 0.02662 0.04350 0.05110 0.06144 0.07944 0.08557 0.10179 0.10492 0.10863 0.11840 0.12842 0.13551 0.13858 0.14381 0.14620 0.15128 0.15579 0.16207 0.17336 0.17952 0.18191 0.19018 0.19879 0.20878 0.21682 0.22030 0.22251 0.22972 0.23090 0.23465 0.24271 0.24892 0.25916 0.26516 0.26702 0.27726 0.27831 0.28350 0.28824 0.29168 0.29428 0.30378 0.30794 0.31468 0.32073 0.35632 0.36706 0.40470 0.41075 0.42349 0.43101 0.45964 0.46894 0.49335 0.49844 0.50486 0.52001 0.52224 0.53024 0.55160 0.55403 0.55735 0.56209 0.58460 0.58668 0.59820 0.61640 0.62593 0.63091 0.65400 0.67190 0.68468 0.69006 0.91403 0.92769 0.94280 0.94681 0.95850 0.97087 0.98695 0.99254 0.99990 1.02846 1.03867 1.04351 1.04499 1.05494 1.05794 1.05920 1.06717 1.07527 1.07947 1.08562 1.09304 1.10287 1.12067 1.12155 1.12684 1.15269 1.15904 1.17115 1.21122 1.23564 1.24426 1.26225 1.27123 1.28021 1.28498 1.29588 1.32316 1.32930 1.34277 1.35837 1.36588 1.37442 1.40239 1.40462 1.41101 1.43417 1.45164 1.46359 1.47036 1.50566 1.52799 1.54242 1.55962 1.57271 1.58419 1.59042 1.59852 1.61305 1.63543 1.64482 1.64888 1.66592 1.67633 1.69809 1.70337 1.74462 1.74953 1.75477 1.78414 1.80174 1.85328 1.85996 1.88350 1.97343 2.00599 2.02024 2.02873 2.04341 2.05720 2.10013 2.15934 2.18990 2.21571 2.26178 2.27547 2.29864 2.33192 2.35726 2.35957 2.39004 2.40929 2.44769 2.45534 2.53840 2.55764 2.58123 2.59405 2.59755 2.62477 2.62628 2.68450 2.69840 2.72779 2.73089 2.75302 2.75629 2.78366 2.80312 2.81884 2.86374 2.87286 2.90689 3.07777 3.07896 3.08433 3.09900 3.10936 3.11062 3.11397 3.12925 3.13167 3.14293 3.15169 3.15482 3.16318 3.16964 3.18158 3.19185 3.27576 3.29405 3.29692 3.30412 3.30883 3.31385 3.31962 3.32443 3.33120 3.35584 3.50125 3.66443 3.67998 3.68518 3.69519 3.70508 3.72880 3.73376 3.76588 3.85373 3.88942 3.89098 3.90687 3.91552 3.91689 3.92694 3.92898 3.94753 3.95593 4.96461 4.97744 4.99476 5.00638 5.01214 5.02453 5.03845 5.05446 5.17136 5.37260 5.39219 5.39375 5.41813 5.44591 5.45090 5.47022 5.49438 5.60039 5.64129 5.65132 5.65810 5.66452 5.66880 5.67862 5.72817 5.75153 5.77486 49.85348 49.86014 49.88303 49.90503 49.90906 49.92291 49.93398 49.93610 49.97858 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 -0.733549 0.425206 0.346222 0.507833 0.411951 0.378137 -0.746726 0.357226 -0.638503 0.451365 0.394970 0.497627 -0.725134 0.333512 -0.707173 0.310190 -0.741534 0.393097 -0.752568 0.345447 0.438922 -0.669845 0.335557 0.332804 -0.742319 0.381085 0.415426 0.400775 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 0.037879 0.005470 0.818322 0.020329 0.003791 0.029701 0.031802 -0.001485 0.054191 1.00000 -8.65128956e-01 -7.21221952e-01 2.32311548e-02 1.00871714e+02 -7.68737537e-01 9.39243455e+01 2.63161449e-01 -1.72408112e+00 9.50272848e+01 -14.3324 -2.3599 -0.0011 0.0006 0.0008 10.0679 37.7237 38.0701 52.4244 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 36.9440 37.9061 52.1711 59.2986 72.0631 79.9059 85.0789 101.8749 108.7137 160.0718 177.8231 184.0869 197.4758 207.1780 222.7200 223.8479 238.3919 245.2133 258.0654 261.4958 273.1757 279.9739 283.5592 292.6736 298.2725 309.1783 323.6864 340.7740 372.9886 418.5096 448.7650 484.2902 516.2049 517.7614 534.7050 577.1516 664.4040 672.9231 704.1640 711.4057 728.4672 761.1830 785.5559 837.0347 862.0128 910.9457 965.7916 1020.3965 1367.5934 1587.7833 1601.6092 1608.9969 1619.6700 1625.1363 1631.8550 1643.5253 1664.2134 1719.9549 1745.0211 2357.9056 2637.9423 2851.4114 3164.7572 3278.8771 3359.3439 3407.5483 3444.2952 3481.5260 3503.5617 3522.6823 3585.4851 3774.3864 3818.7499 3819.8351 3825.2325 3826.8228 3834.2489 3856.0655 5.2691 5.7081 4.2853 5.0965 5.8309 6.0506 5.4984 6.4107 5.9463 2.7722 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -688.7727188 1.032E-9 1.196E-5 0.2325378 0.2547612 -688.5179576 -688.5170134 -688.5898025 -4.1839349,16.4202535,-12.2363186,-10.3116838,8.221507,10.8079948 C01 [X(H19O9)] -0.3090341 0.8131901 -0.7157993 -1.1788365 0.0027877 -0.0323325 0.0135445 -0.8292184 -0.0218285 -0.040542 -0.0516811 -1.1385031 0.4844194 0.0426697 0.2214008 0.0523947 0.3552921 0.1762567 0.2160915 0.1428158 1.0516773 0.4134421 0.0072961 -0.0111474 -0.006482 0.3218032 0.0065875 -0.0060732 0.0686768 0.3793061 0.539786 -0.3456445 -0.1879672 -0.3582273 1.2903257 0.4424683 -0.1944086 0.4545469 0.5606902 0.7693795 0.2585206 -0.2219002 0.2624183 0.5985954 -0.1753174 -0.2284182 -0.1838282 0.4650371 0.4085974 0.0157737 -0.0135676 0.016818 0.6179967 0.3064446 -0.0145406 0.2563581 0.6357704 -0.9743695 0.10889 0.0373911 0.1452665 -1.078993 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RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2612,-2.6691,-.5351;.5237,-2.6303,.4184;.1163,-3.6017,-.7395;1.941,.0983,-.9552;1.6386,-1.8693,-1.2758;-1.8973,.1714,.6765;-1.7854,-.8703,-.8262;-2.5823,-1.2776,-1.187;1.6033,.9798,-.5569;1.3582,.806,.4132;-1.114,-1.5871,-.7525;.7157,1.2153,-1.0434;2.3881,-1.2716,-1.5085;2.4273,-1.2558,-2.4735;1.0374,-2.2867,2.0396;1.972,-2.5107,2.1324;-1.8192,.7969,1.4265;-1.8937,1.6783,1.0124;.8056,.4749,1.857;1.1316,1.0473,2.5635;-.1749,.6375,1.7831;-1.921,3.2358,-.0135;-2.7977,3.5289,-.295;-1.4668,4.0341,.2868;-.6026,1.4594,-1.7131;-1.0898,.6303,-1.5081;-1.0588,2.151,-1.189;1.0077,-1.3059,2.0555; 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/ CONF20 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 45 623.5199581337 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) -0.0267980634 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.989704 0.000000 0.965676 1.565309 0.000000 3.264475 3.367614 4.131138 0.000000 1.756489 2.166105 2.367694 2.016400 0.000000 3.767689 3.711781 4.505081 4.171406 4.525278 0.000000 2.740232 3.158858 3.329315 3.852427 3.594933 1.831901 0.000000 3.232187 3.748946 3.589485 4.733686 4.263095 2.457970 0.964975 0.000000 3.887930 3.892203 4.820227 1.024564 2.938627 3.798557 3.870265 4.797161 0.000000 3.765518 3.536182 4.722187 1.647191 3.176291 3.327237 3.772112 4.736084 1.015574 0.000000 1.763251 2.267394 2.360544 3.495055 2.816059 2.397497 0.984909 1.562252 3.743208 3.632950 0.000000 3.943765 4.118504 4.863642 1.660362 3.228078 3.297818 3.263821 4.136699 1.039258 1.643843 3.359528 0.000000 2.724674 3.005739 3.343895 1.543532 0.986504 5.021986 4.247832 4.980773 2.567090 3.011620 3.596620 3.032731 0.000000 3.232126 3.725002 3.721679 2.091650 1.559828 5.537247 4.539687 5.172218 3.057768 3.704987 3.951291 3.328756 0.965938 0.000000 2.716168 1.734986 3.209434 3.933685 3.395136 4.063647 4.264665 4.952990 4.210939 3.509000 3.593546 4.676818 3.929774 4.833429 0.000000 3.172947 2.247188 3.589086 4.042501 3.484015 4.928002 5.055951 5.769017 4.421769 3.785922 4.324251 5.054464 3.868414 4.795466 0.965512 0.000000 4.493161 4.272068 5.271105 4.505514 5.134835 0.979690 2.802737 3.422909 3.959880 3.335058 3.305844 3.563872 5.531088 6.120074 4.247904 5.080503 0.000000 5.092981 4.976025 5.915047 4.590592 5.504422 1.543900 3.144511 3.748234 3.896165 3.419826 3.792910 3.354128 5.778440 6.279457 5.036715 5.809170 0.976711 0.000000 3.987855 3.433823 4.882130 3.056050 4.000395 2.965050 3.965175 4.880126 2.591882 1.580933 3.840101 2.994757 4.108560 4.937369 2.777372 3.217189 2.679286 3.073769 0.000000 4.916312 4.300625 5.792506 3.733298 4.848063 3.674504 4.865813 5.767555 3.156594 2.175625 4.793602 3.634743 4.851480 5.688076 3.376238 3.681233 3.172112 3.457816 0.965940 0.000000 4.061727 3.609532 4.941529 3.502346 4.350794 2.099673 3.417011 4.276130 2.958856 2.062871 3.501465 3.019352 4.587764 5.336127 3.175929 3.826525 1.690058 2.152164 0.996638 1.575973 0.000000 6.316744 6.369724 7.171355 5.064196 6.350273 3.141122 4.187930 4.710074 4.219703 4.103573 4.945491 3.477877 6.412433 6.718142 6.592830 7.265167 2.834064 1.865139 4.307614 4.555075 3.609411 0.000000 6.915846 7.033882 7.715798 5.887299 7.055689 3.609274 4.545285 4.893248 5.092701 5.018709 5.405335 4.272819 7.169992 7.412087 7.347097 8.069654 3.374144 2.439479 5.190555 5.456085 4.422453 0.966313 0.000000 6.970879 6.956459 7.865342 5.352161 6.850864 3.906029 5.039152 5.624062 4.411996 4.291472 5.727340 3.805004 6.799417 7.124937 7.021087 7.620081 3.449988 2.501656 4.505196 4.566813 3.929979 0.966327 1.537915 0.000000 4.379228 4.747279 5.203727 2.982726 4.036569 3.007547 2.759166 3.418633 2.536314 2.965306 3.235070 1.498644 4.055062 4.138829 5.550269 6.097395 3.431650 3.023872 3.962046 4.633240 3.616945 2.789800 3.333574 3.372781 0.000000 3.695600 4.116501 4.467073 3.126458 3.707550 2.373760 1.788962 2.443448 2.877520 3.116951 2.342738 1.954023 3.963912 4.106001 5.061596 5.700331 3.028408 2.845630 3.865282 4.656866 3.416020 3.116639 3.576351 3.866447 0.983305 0.000000 5.040177 5.286661 5.888690 3.642418 4.842153 2.846406 3.128594 3.751882 2.976291 3.196607 3.764005 2.011388 4.867952 5.040717 5.874671 6.476863 3.041840 2.401450 3.945066 4.483035 3.450486 1.817160 2.391975 2.426970 0.980450 1.554202 0.000000 3.020992 2.160588 3.725125 3.450752 3.436951 3.538803 4.036736 4.837655 3.521926 2.698221 3.530611 4.005657 3.822084 4.746503 0.981362 1.545099 3.578896 4.290924 1.803255 2.410625 2.291187 5.786623 6.586447 6.145473 4.943913 4.565886 5.171836 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.349,-.2057,1.3673;2.4855,.6289,.8533;3.0392,-.2253,2.0424;.9693,-1.4546,-1.3148;2.43,-1.3913,.0738;-1.1813,1.098,1.1871;-.2894,-.211,2.1072;-.4017,-.286,3.0627;.0586,-1.1159,-1.6396;.0907,-.1008,-1.644;.681,-.2114,1.9389;-.6415,-1.3816,-.919;2.3431,-1.8979,-.7682;2.3283,-2.8308,-.5182;2.5243,1.9896,-.2225;3.2313,1.8659,-.8682;-1.6399,1.7007,.5655;-2.4244,1.1957,.2766;.0946,1.4698,-1.4635;-.1834,1.9738,-2.2392;-.5864,1.6328,-.7543;-3.7597,-.0047,-.2281;-4.4966,-.0863,.3915;-4.1642,.0448,-1.1043;-1.5922,-1.7102,.1919;-1.168,-1.2647,.9591;-2.4078,-1.1925,.0246;1.6925,1.8682,-.7289; 0.9476716 0.5532519 0.5112604 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= 1.66D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.772718778735 -688.772718779 1 6.863612214318e+02 -2.860903254723e+03 8.622646301521e+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. PT154.300S Tue Aug 1 12:54:45 2023 -19.17478 -19.14783 -19.14121 -19.13832 -19.13569 -19.13323 -19.13019 -19.12883 -19.12046 -1.07995 -1.03743 -1.03365 -1.03136 -1.02541 -1.01852 -1.01265 -1.00734 -1.00293 -0.57479 -0.56984 -0.55401 -0.54924 -0.54842 -0.54462 -0.54040 -0.53757 -0.53297 -0.52815 -0.45566 -0.44453 -0.43491 -0.41361 -0.40864 -0.40391 -0.39725 -0.39091 -0.37589 -0.34553 -0.34220 -0.33893 -0.33613 -0.33460 -0.33078 -0.32738 -0.32248 0.00098 0.02662 0.04350 0.05110 0.06144 0.07944 0.08557 0.10179 0.10492 0.10863 0.11840 0.12842 0.13551 0.13858 0.14381 0.14620 0.15128 0.15579 0.16207 0.17336 0.17952 0.18191 0.19018 0.19879 0.20878 0.21682 0.22030 0.22251 0.22972 0.23090 0.23465 0.24271 0.24892 0.25916 0.26516 0.26702 0.27726 0.27831 0.28350 0.28824 0.29168 0.29428 0.30378 0.30794 0.31468 0.32073 0.35632 0.36706 0.40470 0.41075 0.42349 0.43101 0.45964 0.46894 0.49335 0.49844 0.50486 0.52001 0.52224 0.53024 0.55160 0.55403 0.55735 0.56209 0.58460 0.58668 0.59820 0.61640 0.62593 0.63091 0.65400 0.67190 0.68468 0.69006 0.91403 0.92769 0.94280 0.94681 0.95850 0.97087 0.98695 0.99254 0.99990 1.02846 1.03867 1.04351 1.04499 1.05494 1.05794 1.05920 1.06717 1.07527 1.07947 1.08562 1.09304 1.10287 1.12067 1.12155 1.12684 1.15269 1.15904 1.17115 1.21122 1.23564 1.24426 1.26225 1.27123 1.28021 1.28498 1.29588 1.32316 1.32930 1.34277 1.35837 1.36588 1.37442 1.40239 1.40462 1.41101 1.43417 1.45164 1.46359 1.47036 1.50566 1.52799 1.54242 1.55962 1.57271 1.58419 1.59042 1.59852 1.61305 1.63543 1.64482 1.64888 1.66592 1.67633 1.69809 1.70337 1.74462 1.74953 1.75477 1.78414 1.80174 1.85328 1.85996 1.88350 1.97343 2.00599 2.02024 2.02873 2.04341 2.05720 2.10013 2.15934 2.18990 2.21571 2.26178 2.27547 2.29864 2.33192 2.35726 2.35957 2.39004 2.40929 2.44769 2.45534 2.53840 2.55764 2.58123 2.59405 2.59755 2.62477 2.62628 2.68450 2.69840 2.72779 2.73089 2.75302 2.75629 2.78366 2.80312 2.81884 2.86374 2.87286 2.90689 3.07777 3.07896 3.08433 3.09900 3.10936 3.11062 3.11397 3.12925 3.13167 3.14293 3.15169 3.15482 3.16318 3.16964 3.18158 3.19185 3.27576 3.29405 3.29692 3.30412 3.30883 3.31385 3.31962 3.32443 3.33120 3.35584 3.50125 3.66443 3.67998 3.68518 3.69519 3.70508 3.72880 3.73376 3.76588 3.85373 3.88942 3.89098 3.90687 3.91552 3.91689 3.92694 3.92898 3.94753 3.95593 4.96461 4.97744 4.99476 5.00638 5.01214 5.02453 5.03845 5.05446 5.17136 5.37260 5.39219 5.39375 5.41813 5.44591 5.45090 5.47022 5.49438 5.60039 5.64129 5.65132 5.65810 5.66452 5.66880 5.67862 5.72817 5.75153 5.77486 49.85348 49.86014 49.88303 49.90503 49.90906 49.92290 49.93398 49.93610 49.97858 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 -0.733549 0.425206 0.346222 0.507833 0.411951 0.378138 -0.746726 0.357226 -0.638503 0.451365 0.394970 0.497627 -0.725134 0.333512 -0.707173 0.310190 -0.741534 0.393097 -0.752568 0.345447 0.438922 -0.669845 0.335557 0.332804 -0.742320 0.381085 0.415426 0.400775 1.00000 -2.1989 -1.8332 0.0590 2.8634 -11.2922 -62.8993 -37.8099 -4.5540 8.8183 -12.5157 26.0416 -25.5655 -0.4761 -4.5540 8.8183 -12.5157 -115.5308 -38.0667 34.3374 28.6073 -6.9978 3.7217 0.3493 15.5256 -24.1317 -6.5966 -594.4504 -732.8978 -371.7895 37.2332 108.2069 -107.5444 -40.5690 43.9951 -74.2203 -402.4101 -243.4883 -194.3285 -56.9958 3.4689 9.7771 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ02 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF20water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7727188 RMSD=1.432e-09 Dipole=-0.3090341,0.8131901,-0.7157994 Quadrupole=-4.1839341,16.4202538,-12.2363197,-10.3116849,8.2215086,10.8079959 PG=C01 [X(H19O9)] 0 0.2612113134 -2.6690557322 -0.5351054275 0 0.5237052119 -2.6302499116 0.4183649186 0 0.1162947322 -3.6016698183 -0.7394572876 0 1.9410406434 0.0983352443 -0.9552466646 0 1.6385568768 -1.8693125666 -1.2757689181 0 -1.8972893193 0.1714430755 0.6764720846 0 -1.7853917265 -0.8702966013 -0.8262313146 0 -2.5823367918 -1.2775665479 -1.1870456953 0 1.6033415757 0.9798084373 -0.5568813457 0 1.3582441884 0.8060417281 0.4132331199 0 -1.1140276703 -1.5871464375 -0.7524637959 0 0.7157272174 1.2153099004 -1.0434383957 0 2.3880512781 -1.2715648284 -1.5084599362 0 2.4273017489 -1.2557506199 -2.4734701316 0 1.0374357407 -2.2867312215 2.0395538194 0 1.972004332 -2.5107163847 2.1324236484 0 -1.8191556953 0.7968883929 1.4264758304 0 -1.8937196049 1.6783441132 1.0124220125 0 0.8056478888 0.4749222285 1.856959629 0 1.1315587227 1.0472716075 2.563528001 0 -0.174865573 0.637494359 1.7831245995 0 -1.9210365952 3.2357666878 -0.0134591857 0 -2.7977208451 3.5288648643 -0.2950238402 0 -1.4667539094 4.034063444 0.2867709429 0 -0.6025536619 1.4593531643 -1.7131481167 0 -1.0898300518 0.6302600974 -1.5080725747 0 -1.0587810133 2.1510467718 -1.1890305082 0 1.007666059 -1.3059501901 2.0554816106 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:.2612,-2.6691,-.5351;.5237,-2.6303,.4184;.1163,-3.6017,-.7395;1.941,.0983,-.9552;1.6386,-1.8693,-1.2758;-1.8973,.1714,.6765;-1.7854,-.8703,-.8262;-2.5823,-1.2776,-1.187;1.6033,.9798,-.5569;1.3582,.806,.4132;-1.114,-1.5871,-.7525;.7157,1.2153,-1.0434;2.3881,-1.2716,-1.5085;2.4273,-1.2558,-2.4735;1.0374,-2.2867,2.0396;1.972,-2.5107,2.1324;-1.8192,.7969,1.4265;-1.8937,1.6783,1.0124;.8056,.4749,1.857;1.1316,1.0473,2.5635;-.1749,.6375,1.7831;-1.921,3.2358,-.0135;-2.7977,3.5289,-.295;-1.4668,4.0341,.2868;-.6026,1.4594,-1.7131;-1.0898,.6303,-1.5081;-1.0588,2.151,-1.189;1.0077,-1.3059,2.0555; 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/ CONF20 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 45 623.5199581337 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) -0.0267980634 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.989704 0.000000 0.965676 1.565309 0.000000 3.264475 3.367614 4.131138 0.000000 1.756489 2.166105 2.367694 2.016400 0.000000 3.767689 3.711781 4.505081 4.171406 4.525278 0.000000 2.740232 3.158858 3.329315 3.852427 3.594933 1.831901 0.000000 3.232187 3.748946 3.589485 4.733686 4.263095 2.457970 0.964975 0.000000 3.887930 3.892203 4.820227 1.024564 2.938627 3.798557 3.870265 4.797161 0.000000 3.765518 3.536182 4.722187 1.647191 3.176291 3.327237 3.772112 4.736084 1.015574 0.000000 1.763251 2.267394 2.360544 3.495055 2.816059 2.397497 0.984909 1.562252 3.743208 3.632950 0.000000 3.943765 4.118504 4.863642 1.660362 3.228078 3.297818 3.263821 4.136699 1.039258 1.643843 3.359528 0.000000 2.724674 3.005739 3.343895 1.543532 0.986504 5.021986 4.247832 4.980773 2.567090 3.011620 3.596620 3.032731 0.000000 3.232126 3.725002 3.721679 2.091650 1.559828 5.537247 4.539687 5.172218 3.057768 3.704987 3.951291 3.328756 0.965938 0.000000 2.716168 1.734986 3.209434 3.933685 3.395136 4.063647 4.264665 4.952990 4.210939 3.509000 3.593546 4.676818 3.929774 4.833429 0.000000 3.172947 2.247188 3.589086 4.042501 3.484015 4.928002 5.055951 5.769017 4.421769 3.785922 4.324251 5.054464 3.868414 4.795466 0.965512 0.000000 4.493161 4.272068 5.271105 4.505514 5.134835 0.979690 2.802737 3.422909 3.959880 3.335058 3.305844 3.563872 5.531088 6.120074 4.247904 5.080503 0.000000 5.092981 4.976025 5.915047 4.590592 5.504422 1.543900 3.144511 3.748234 3.896165 3.419826 3.792910 3.354128 5.778440 6.279457 5.036715 5.809170 0.976711 0.000000 3.987855 3.433823 4.882130 3.056050 4.000395 2.965050 3.965175 4.880126 2.591882 1.580933 3.840101 2.994757 4.108560 4.937369 2.777372 3.217189 2.679286 3.073769 0.000000 4.916312 4.300625 5.792506 3.733298 4.848063 3.674504 4.865813 5.767555 3.156594 2.175625 4.793602 3.634743 4.851480 5.688076 3.376238 3.681233 3.172112 3.457816 0.965940 0.000000 4.061727 3.609532 4.941529 3.502346 4.350794 2.099673 3.417011 4.276130 2.958856 2.062871 3.501465 3.019352 4.587764 5.336127 3.175929 3.826525 1.690058 2.152164 0.996638 1.575973 0.000000 6.316744 6.369724 7.171355 5.064196 6.350273 3.141122 4.187930 4.710074 4.219703 4.103573 4.945491 3.477877 6.412433 6.718142 6.592830 7.265167 2.834064 1.865139 4.307614 4.555075 3.609411 0.000000 6.915846 7.033882 7.715798 5.887299 7.055689 3.609274 4.545285 4.893248 5.092701 5.018709 5.405335 4.272819 7.169992 7.412087 7.347097 8.069654 3.374144 2.439479 5.190555 5.456085 4.422453 0.966313 0.000000 6.970879 6.956459 7.865342 5.352161 6.850864 3.906029 5.039152 5.624062 4.411996 4.291472 5.727340 3.805004 6.799417 7.124937 7.021087 7.620081 3.449988 2.501656 4.505196 4.566813 3.929979 0.966327 1.537915 0.000000 4.379228 4.747279 5.203727 2.982726 4.036569 3.007547 2.759166 3.418633 2.536314 2.965306 3.235070 1.498644 4.055062 4.138829 5.550269 6.097395 3.431650 3.023872 3.962046 4.633240 3.616945 2.789800 3.333574 3.372781 0.000000 3.695600 4.116501 4.467073 3.126458 3.707550 2.373760 1.788962 2.443448 2.877520 3.116951 2.342738 1.954023 3.963912 4.106001 5.061596 5.700331 3.028408 2.845630 3.865282 4.656866 3.416020 3.116639 3.576351 3.866447 0.983305 0.000000 5.040177 5.286661 5.888690 3.642418 4.842153 2.846406 3.128594 3.751882 2.976291 3.196607 3.764005 2.011388 4.867952 5.040717 5.874671 6.476863 3.041840 2.401450 3.945066 4.483035 3.450486 1.817160 2.391975 2.426970 0.980450 1.554202 0.000000 3.020992 2.160588 3.725125 3.450752 3.436951 3.538803 4.036736 4.837655 3.521926 2.698221 3.530611 4.005657 3.822084 4.746503 0.981362 1.545099 3.578896 4.290924 1.803255 2.410625 2.291187 5.786623 6.586447 6.145473 4.943913 4.565886 5.171836 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.349,-.2057,1.3673;2.4855,.6289,.8533;3.0392,-.2253,2.0424;.9693,-1.4546,-1.3148;2.43,-1.3913,.0738;-1.1813,1.098,1.1871;-.2894,-.211,2.1072;-.4017,-.286,3.0627;.0586,-1.1159,-1.6396;.0907,-.1008,-1.644;.681,-.2114,1.9389;-.6415,-1.3816,-.919;2.3431,-1.8979,-.7682;2.3283,-2.8308,-.5182;2.5243,1.9896,-.2225;3.2313,1.8659,-.8682;-1.6399,1.7007,.5655;-2.4244,1.1957,.2766;.0946,1.4698,-1.4635;-.1834,1.9738,-2.2392;-.5864,1.6328,-.7543;-3.7597,-.0047,-.2281;-4.4966,-.0863,.3915;-4.1642,.0448,-1.1043;-1.5922,-1.7102,.1919;-1.168,-1.2647,.9591;-2.4078,-1.1925,.0246;1.6925,1.8682,-.7289; 0.9476716 0.5532519 0.5112604 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= 1.66D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.772718778735 -688.772718779 1 6.863612214318e+02 -2.860903254723e+03 8.622646301521e+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. PT1861.300S Tue Aug 1 12:59:31 2023 -19.17478 -19.14783 -19.14121 -19.13832 -19.13569 -19.13323 -19.13019 -19.12883 -19.12046 -1.07995 -1.03743 -1.03365 -1.03136 -1.02541 -1.01852 -1.01265 -1.00734 -1.00293 -0.57479 -0.56984 -0.55401 -0.54924 -0.54842 -0.54462 -0.54040 -0.53757 -0.53297 -0.52815 -0.45566 -0.44453 -0.43491 -0.41361 -0.40864 -0.40391 -0.39725 -0.39091 -0.37589 -0.34553 -0.34220 -0.33893 -0.33613 -0.33460 -0.33078 -0.32738 -0.32248 0.00098 0.02662 0.04350 0.05110 0.06144 0.07944 0.08557 0.10179 0.10492 0.10863 0.11840 0.12842 0.13551 0.13858 0.14381 0.14620 0.15128 0.15579 0.16207 0.17336 0.17952 0.18191 0.19018 0.19879 0.20878 0.21682 0.22030 0.22251 0.22972 0.23090 0.23465 0.24271 0.24892 0.25916 0.26516 0.26702 0.27726 0.27831 0.28350 0.28824 0.29168 0.29428 0.30378 0.30794 0.31468 0.32073 0.35632 0.36706 0.40470 0.41075 0.42349 0.43101 0.45964 0.46894 0.49335 0.49844 0.50486 0.52001 0.52224 0.53024 0.55160 0.55403 0.55735 0.56209 0.58460 0.58668 0.59820 0.61640 0.62593 0.63091 0.65400 0.67190 0.68468 0.69006 0.91403 0.92769 0.94280 0.94681 0.95850 0.97087 0.98695 0.99254 0.99990 1.02846 1.03867 1.04351 1.04499 1.05494 1.05794 1.05920 1.06717 1.07527 1.07947 1.08562 1.09304 1.10287 1.12067 1.12155 1.12684 1.15269 1.15904 1.17115 1.21122 1.23564 1.24426 1.26225 1.27123 1.28021 1.28498 1.29588 1.32316 1.32930 1.34277 1.35837 1.36588 1.37442 1.40239 1.40462 1.41101 1.43417 1.45164 1.46359 1.47036 1.50566 1.52799 1.54242 1.55962 1.57271 1.58419 1.59042 1.59852 1.61305 1.63543 1.64482 1.64888 1.66592 1.67633 1.69809 1.70337 1.74462 1.74953 1.75477 1.78414 1.80174 1.85328 1.85996 1.88350 1.97343 2.00599 2.02024 2.02873 2.04341 2.05720 2.10013 2.15934 2.18990 2.21571 2.26178 2.27547 2.29864 2.33192 2.35726 2.35957 2.39004 2.40929 2.44769 2.45534 2.53840 2.55764 2.58123 2.59405 2.59755 2.62477 2.62628 2.68450 2.69840 2.72779 2.73089 2.75302 2.75629 2.78366 2.80312 2.81884 2.86374 2.87286 2.90689 3.07777 3.07896 3.08433 3.09900 3.10936 3.11062 3.11397 3.12925 3.13167 3.14293 3.15169 3.15482 3.16318 3.16964 3.18158 3.19185 3.27576 3.29405 3.29692 3.30412 3.30883 3.31385 3.31962 3.32443 3.33120 3.35584 3.50125 3.66443 3.67998 3.68518 3.69519 3.70508 3.72880 3.73376 3.76588 3.85373 3.88942 3.89098 3.90687 3.91552 3.91689 3.92694 3.92898 3.94753 3.95593 4.96461 4.97744 4.99476 5.00638 5.01214 5.02453 5.03845 5.05446 5.17136 5.37260 5.39219 5.39375 5.41813 5.44591 5.45090 5.47022 5.49438 5.60039 5.64129 5.65132 5.65810 5.66452 5.66880 5.67862 5.72817 5.75153 5.77486 49.85348 49.86014 49.88303 49.90503 49.90906 49.92290 49.93398 49.93610 49.97858 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 -0.733549 0.425206 0.346222 0.507833 0.411951 0.378138 -0.746726 0.357226 -0.638503 0.451365 0.394970 0.497627 -0.725134 0.333512 -0.707173 0.310190 -0.741534 0.393097 -0.752568 0.345447 0.438922 -0.669845 0.335557 0.332804 -0.742320 0.381085 0.415426 0.400775 1.00000 -2.1989 -1.8332 0.0590 2.8634 -11.2922 -62.8993 -37.8099 -4.5540 8.8183 -12.5157 26.0416 -25.5655 -0.4761 -4.5540 8.8183 -12.5157 -115.5308 -38.0667 34.3374 28.6073 -6.9978 3.7217 0.3493 15.5256 -24.1317 -6.5966 -594.4504 -732.8978 -371.7895 37.2332 108.2069 -107.5444 -40.5690 43.9951 -74.2203 -402.4101 -243.4883 -194.3285 -56.9958 3.4689 9.7771 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ02 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF20 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7727188 RMSD=1.432e-09 Dipole=-0.3090341,0.8131901,-0.7157994 Quadrupole=-4.1839341,16.4202538,-12.2363197,-10.3116849,8.2215086,10.8079959 PG=C01 [X(H19O9)] 0 0.2612113134 -2.6690557322 -0.5351054275 0 0.5237052119 -2.6302499116 0.4183649186 0 0.1162947322 -3.6016698183 -0.7394572876 0 1.9410406434 0.0983352443 -0.9552466646 0 1.6385568768 -1.8693125666 -1.2757689181 0 -1.8972893193 0.1714430755 0.6764720846 0 -1.7853917265 -0.8702966013 -0.8262313146 0 -2.5823367918 -1.2775665479 -1.1870456953 0 1.6033415757 0.9798084373 -0.5568813457 0 1.3582441884 0.8060417281 0.4132331199 0 -1.1140276703 -1.5871464375 -0.7524637959 0 0.7157272174 1.2153099004 -1.0434383957 0 2.3880512781 -1.2715648284 -1.5084599362 0 2.4273017489 -1.2557506199 -2.4734701316 0 1.0374357407 -2.2867312215 2.0395538194 0 1.972004332 -2.5107163847 2.1324236484 0 -1.8191556953 0.7968883929 1.4264758304 0 -1.8937196049 1.6783441132 1.0124220125 0 0.8056478888 0.4749222285 1.856959629 0 1.1315587227 1.0472716075 2.563528001 0 -0.174865573 0.637494359 1.7831245995 0 -1.9210365952 3.2357666878 -0.0134591857 0 -2.7977208451 3.5288648643 -0.2950238402 0 -1.4667539094 4.034063444 0.2867709429 0 -0.6025536619 1.4593531643 -1.7131481167 0 -1.0898300518 0.6302600974 -1.5080725747 0 -1.0587810133 2.1510467718 -1.1890305082 0 1.007666059 -1.3059501901 2.0554816106 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:.2612,-2.6691,-.5351;.5237,-2.6303,.4184;.1163,-3.6017,-.7395;1.941,.0983,-.9552;1.6386,-1.8693,-1.2758;-1.8973,.1714,.6765;-1.7854,-.8703,-.8262;-2.5823,-1.2776,-1.187;1.6033,.9798,-.5569;1.3582,.806,.4132;-1.114,-1.5871,-.7525;.7157,1.2153,-1.0434;2.3881,-1.2716,-1.5085;2.4273,-1.2558,-2.4735;1.0374,-2.2867,2.0396;1.972,-2.5107,2.1324;-1.8192,.7969,1.4265;-1.8937,1.6783,1.0124;.8056,.4749,1.857;1.1316,1.0473,2.5635;-.1749,.6375,1.7831;-1.921,3.2358,-.0135;-2.7977,3.5289,-.295;-1.4668,4.0341,.2868;-.6026,1.4594,-1.7131;-1.0898,.6303,-1.5081;-1.0588,2.151,-1.189;1.0077,-1.3059,2.0555; 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/ CONF20 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 45 623.5199581337 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) -0.0267980634 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.989704 0.000000 0.965676 1.565309 0.000000 3.264475 3.367614 4.131138 0.000000 1.756489 2.166105 2.367694 2.016400 0.000000 3.767689 3.711781 4.505081 4.171406 4.525278 0.000000 2.740232 3.158858 3.329315 3.852427 3.594933 1.831901 0.000000 3.232187 3.748946 3.589485 4.733686 4.263095 2.457970 0.964975 0.000000 3.887930 3.892203 4.820227 1.024564 2.938627 3.798557 3.870265 4.797161 0.000000 3.765518 3.536182 4.722187 1.647191 3.176291 3.327237 3.772112 4.736084 1.015574 0.000000 1.763251 2.267394 2.360544 3.495055 2.816059 2.397497 0.984909 1.562252 3.743208 3.632950 0.000000 3.943765 4.118504 4.863642 1.660362 3.228078 3.297818 3.263821 4.136699 1.039258 1.643843 3.359528 0.000000 2.724674 3.005739 3.343895 1.543532 0.986504 5.021986 4.247832 4.980773 2.567090 3.011620 3.596620 3.032731 0.000000 3.232126 3.725002 3.721679 2.091650 1.559828 5.537247 4.539687 5.172218 3.057768 3.704987 3.951291 3.328756 0.965938 0.000000 2.716168 1.734986 3.209434 3.933685 3.395136 4.063647 4.264665 4.952990 4.210939 3.509000 3.593546 4.676818 3.929774 4.833429 0.000000 3.172947 2.247188 3.589086 4.042501 3.484015 4.928002 5.055951 5.769017 4.421769 3.785922 4.324251 5.054464 3.868414 4.795466 0.965512 0.000000 4.493161 4.272068 5.271105 4.505514 5.134835 0.979690 2.802737 3.422909 3.959880 3.335058 3.305844 3.563872 5.531088 6.120074 4.247904 5.080503 0.000000 5.092981 4.976025 5.915047 4.590592 5.504422 1.543900 3.144511 3.748234 3.896165 3.419826 3.792910 3.354128 5.778440 6.279457 5.036715 5.809170 0.976711 0.000000 3.987855 3.433823 4.882130 3.056050 4.000395 2.965050 3.965175 4.880126 2.591882 1.580933 3.840101 2.994757 4.108560 4.937369 2.777372 3.217189 2.679286 3.073769 0.000000 4.916312 4.300625 5.792506 3.733298 4.848063 3.674504 4.865813 5.767555 3.156594 2.175625 4.793602 3.634743 4.851480 5.688076 3.376238 3.681233 3.172112 3.457816 0.965940 0.000000 4.061727 3.609532 4.941529 3.502346 4.350794 2.099673 3.417011 4.276130 2.958856 2.062871 3.501465 3.019352 4.587764 5.336127 3.175929 3.826525 1.690058 2.152164 0.996638 1.575973 0.000000 6.316744 6.369724 7.171355 5.064196 6.350273 3.141122 4.187930 4.710074 4.219703 4.103573 4.945491 3.477877 6.412433 6.718142 6.592830 7.265167 2.834064 1.865139 4.307614 4.555075 3.609411 0.000000 6.915846 7.033882 7.715798 5.887299 7.055689 3.609274 4.545285 4.893248 5.092701 5.018709 5.405335 4.272819 7.169992 7.412087 7.347097 8.069654 3.374144 2.439479 5.190555 5.456085 4.422453 0.966313 0.000000 6.970879 6.956459 7.865342 5.352161 6.850864 3.906029 5.039152 5.624062 4.411996 4.291472 5.727340 3.805004 6.799417 7.124937 7.021087 7.620081 3.449988 2.501656 4.505196 4.566813 3.929979 0.966327 1.537915 0.000000 4.379228 4.747279 5.203727 2.982726 4.036569 3.007547 2.759166 3.418633 2.536314 2.965306 3.235070 1.498644 4.055062 4.138829 5.550269 6.097395 3.431650 3.023872 3.962046 4.633240 3.616945 2.789800 3.333574 3.372781 0.000000 3.695600 4.116501 4.467073 3.126458 3.707550 2.373760 1.788962 2.443448 2.877520 3.116951 2.342738 1.954023 3.963912 4.106001 5.061596 5.700331 3.028408 2.845630 3.865282 4.656866 3.416020 3.116639 3.576351 3.866447 0.983305 0.000000 5.040177 5.286661 5.888690 3.642418 4.842153 2.846406 3.128594 3.751882 2.976291 3.196607 3.764005 2.011388 4.867952 5.040717 5.874671 6.476863 3.041840 2.401450 3.945066 4.483035 3.450486 1.817160 2.391975 2.426970 0.980450 1.554202 0.000000 3.020992 2.160588 3.725125 3.450752 3.436951 3.538803 4.036736 4.837655 3.521926 2.698221 3.530611 4.005657 3.822084 4.746503 0.981362 1.545099 3.578896 4.290924 1.803255 2.410625 2.291187 5.786623 6.586447 6.145473 4.943913 4.565886 5.171836 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.349,-.2057,1.3673;2.4855,.6289,.8533;3.0392,-.2253,2.0424;.9693,-1.4546,-1.3148;2.43,-1.3913,.0738;-1.1813,1.098,1.1871;-.2894,-.211,2.1072;-.4017,-.286,3.0627;.0586,-1.1159,-1.6396;.0907,-.1008,-1.644;.681,-.2114,1.9389;-.6415,-1.3816,-.919;2.3431,-1.8979,-.7682;2.3283,-2.8308,-.5182;2.5243,1.9896,-.2225;3.2313,1.8659,-.8682;-1.6399,1.7007,.5655;-2.4244,1.1957,.2766;.0946,1.4698,-1.4635;-.1834,1.9738,-2.2392;-.5864,1.6328,-.7543;-3.7597,-.0047,-.2281;-4.4966,-.0863,.3915;-4.1642,.0448,-1.1043;-1.5922,-1.7102,.1919;-1.168,-1.2647,.9591;-2.4078,-1.1925,.0246;1.6925,1.8682,-.7289; 0.9476716 0.5532519 0.5112604 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= 9.34D-05 NBF= 522 NBsUse= 522 1.00D-06 EigRej= -1.00D+00 NBFU= 522 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 570 570 570 570 570 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.780173302882 -688.796756850649 -0.016583547767 -688.796816829065 -0.000059978416 -688.796827830867 -0.000011001802 -688.796833441247 -0.000005610380 -688.796833490070 -0.000000048823 -688.796833513387 -0.000000023317 -688.796833513497 -0.000000000111 -688.796833513560 -0.000000000063 -688.796833514 9 6.863034784980e+02 -2.861030614191e+03 8.624256178194e+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. PT2609.100S Tue Aug 1 13:05:00 2023 -19.17438 -19.14755 -19.14087 -19.13815 -19.13539 -19.13308 -19.13013 -19.12872 -19.12044 -1.07904 -1.03666 -1.03283 -1.03052 -1.02461 -1.01760 -1.01172 -1.00644 -1.00202 -0.57380 -0.56892 -0.55304 -0.54830 -0.54745 -0.54371 -0.53948 -0.53667 -0.53201 -0.52722 -0.45572 -0.44448 -0.43493 -0.41357 -0.40888 -0.40410 -0.39732 -0.39103 -0.37604 -0.34578 -0.34258 -0.33921 -0.33633 -0.33486 -0.33107 -0.32765 -0.32275 -0.00017 0.02530 0.04147 0.04955 0.05990 0.07765 0.08415 0.10068 0.10340 0.10722 0.11730 0.12732 0.13454 0.13725 0.14202 0.14451 0.14938 0.15376 0.15987 0.17195 0.17781 0.17945 0.18784 0.19460 0.20516 0.21223 0.21549 0.21882 0.22605 0.22854 0.23201 0.23898 0.24444 0.25430 0.26053 0.26445 0.27390 0.27468 0.28057 0.28386 0.28660 0.28956 0.30125 0.30226 0.30844 0.31247 0.34486 0.36021 0.38911 0.39718 0.40913 0.41787 0.44278 0.45721 0.46552 0.47546 0.48666 0.49529 0.49829 0.49908 0.51245 0.51888 0.52174 0.53128 0.53772 0.54422 0.54778 0.56163 0.56794 0.56997 0.58779 0.59790 0.60513 0.60769 0.61975 0.63141 0.64115 0.64976 0.65714 0.66553 0.67221 0.68604 0.70795 0.72716 0.73736 0.75153 0.75812 0.76653 0.77340 0.78243 0.80390 0.80774 0.81602 0.82507 0.83192 0.84595 0.85680 0.86362 0.87217 0.87555 0.88672 0.88836 0.89690 0.90596 0.91477 0.92432 0.92834 0.93297 0.94374 0.95157 0.95486 0.96291 0.97244 0.98267 0.98908 1.00232 1.01049 1.01249 1.02049 1.02225 1.03126 1.03891 1.04103 1.05832 1.06230 1.06947 1.07517 1.08628 1.08973 1.09658 1.10575 1.12005 1.12586 1.13259 1.13711 1.14570 1.15664 1.15971 1.16974 1.17676 1.18164 1.20652 1.22495 1.22867 1.23932 1.24795 1.25461 1.26519 1.27059 1.28008 1.28773 1.29734 1.32126 1.32770 1.33191 1.36278 1.36580 1.36671 1.38507 1.40784 1.41910 1.42496 1.43472 1.44598 1.45986 1.47043 1.49527 1.50693 1.52618 1.52896 1.53653 1.54404 1.55788 1.56541 1.57069 1.58310 1.59259 1.59795 1.61243 1.63619 1.65505 1.66280 1.67640 1.69685 1.70505 1.73061 1.75768 1.76439 1.79761 1.80064 1.80991 1.84858 1.87836 1.89356 1.90653 1.94834 1.99143 2.00772 2.03354 2.05331 2.07662 2.09850 2.20193 2.23344 2.23955 2.27182 2.27531 2.29702 2.32894 2.34131 2.36193 2.38232 2.69264 2.71119 2.71480 2.74190 2.74604 2.76257 2.77633 2.78331 2.80539 2.82895 2.83935 2.86218 2.86662 2.87992 2.90176 2.94560 2.97648 3.01488 3.03176 3.09210 3.12147 3.12621 3.13272 3.16384 3.16789 3.18072 3.19340 3.23152 3.24248 3.25025 3.27255 3.28098 3.30145 3.31677 3.32026 3.33375 3.34727 3.35093 3.36423 3.37703 3.39363 3.39882 3.40591 3.41258 3.42713 3.43097 3.44453 3.45765 3.46208 3.47134 3.48219 3.48963 3.50477 3.51013 3.52796 3.53410 3.55183 3.55510 3.55655 3.58003 3.59937 3.61031 3.62490 3.63402 3.71913 3.80019 3.82887 3.83241 3.87643 3.88529 3.90889 3.94960 3.96643 3.98719 4.00484 4.01797 4.02644 4.02840 4.03870 4.06080 4.07874 4.09095 4.10905 4.15026 4.16804 4.17937 4.18860 4.19382 4.22096 4.23239 4.24554 4.26205 4.26757 4.32967 4.33955 4.35675 4.37065 4.38269 4.38402 4.38765 4.41726 4.45916 4.56331 4.61914 4.63177 4.63993 4.65234 4.65635 4.66672 4.69267 4.75366 4.80035 4.80651 4.84078 4.84984 4.85983 4.87100 4.89873 4.90472 4.91719 4.93382 5.04007 5.04942 5.05713 5.10390 5.10735 5.12777 5.13845 5.14996 5.16705 5.18153 5.19064 5.20448 5.21457 5.21690 5.22341 5.26806 5.28487 5.28729 5.29232 5.31302 5.31966 5.32288 5.33485 5.35240 5.35408 5.36253 5.37012 5.38468 5.40390 5.40767 5.41108 5.42932 5.43022 5.44896 5.45536 5.46044 5.47109 5.47360 5.49259 5.51239 5.51985 5.53501 5.55204 5.56342 5.57215 5.57488 5.57953 5.58409 5.58582 5.59668 5.60365 5.61000 5.63153 5.63662 5.67190 5.68135 5.69652 5.71394 5.72784 5.73435 5.74226 5.75493 5.77577 5.79674 5.82721 5.84888 5.87943 5.92729 5.94688 5.95339 5.98567 6.73615 6.77404 6.92413 6.92850 6.94554 6.95776 6.97684 6.98667 6.99437 6.99960 7.00879 7.01539 7.02227 7.03491 7.07462 7.07623 7.10662 7.11499 7.15963 14.36277 14.37550 14.38056 14.38418 14.38739 14.39621 14.40137 14.40441 14.41121 14.41433 14.41768 14.41864 14.42340 14.43450 14.44022 14.44125 14.44509 14.45382 14.46002 14.46283 14.47159 14.47259 14.47739 14.48680 14.49715 14.50936 14.52211 14.65986 14.66438 14.67103 14.68112 14.68391 14.68523 14.68990 14.70448 14.85277 14.88415 15.02487 15.04065 15.04687 15.05608 15.06302 15.06717 15.06947 15.08259 49.97831 49.99317 50.00830 50.01846 50.03845 50.04820 50.06416 50.07225 50.10036 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 -0.768309 0.495097 0.301897 0.611699 0.493681 0.423221 -0.740205 0.305161 -0.843178 0.563730 0.446456 0.643151 -0.809805 0.302104 -0.780810 0.291307 -0.850721 0.427154 -0.825699 0.306034 0.532301 -0.589822 0.288314 0.289008 -0.871392 0.431294 0.449913 0.478416 1.00000 -2.1241 -1.8102 -0.0331 2.7910 -11.5529 -61.8818 -37.5053 -4.4082 8.6407 -11.9937 25.4271 -24.9018 -0.5254 -4.4082 8.6407 -11.9937 -112.8907 -37.1600 33.0234 28.0056 -6.7778 3.4409 0.5668 14.7843 -23.7341 -6.0390 -604.8854 -723.7693 -369.8657 37.4315 105.5375 -104.7296 -37.6155 43.2565 -72.3858 -398.3833 -242.5310 -193.0126 -54.4398 3.3652 8.8163 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ02 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF20 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7968335 RMSD=4.435e-09 Dipole=-0.266422,0.8067801,-0.6956048 Quadrupole=-4.0683909,16.0745846,-12.0061937,-10.0303194,7.9026286,10.4434663 PG=C01 [X(H19O9)] 0 0.2612113134 -2.6690557322 -0.5351054275 0 0.5237052119 -2.6302499116 0.4183649186 0 0.1162947322 -3.6016698183 -0.7394572876 0 1.9410406434 0.0983352443 -0.9552466646 0 1.6385568768 -1.8693125666 -1.2757689181 0 -1.8972893193 0.1714430755 0.6764720846 0 -1.7853917265 -0.8702966013 -0.8262313146 0 -2.5823367918 -1.2775665479 -1.1870456953 0 1.6033415757 0.9798084373 -0.5568813457 0 1.3582441884 0.8060417281 0.4132331199 0 -1.1140276703 -1.5871464375 -0.7524637959 0 0.7157272174 1.2153099004 -1.0434383957 0 2.3880512781 -1.2715648284 -1.5084599362 0 2.4273017489 -1.2557506199 -2.4734701316 0 1.0374357407 -2.2867312215 2.0395538194 0 1.972004332 -2.5107163847 2.1324236484 0 -1.8191556953 0.7968883929 1.4264758304 0 -1.8937196049 1.6783441132 1.0124220125 0 0.8056478888 0.4749222285 1.856959629 0 1.1315587227 1.0472716075 2.563528001 0 -0.174865573 0.637494359 1.7831245995 0 -1.9210365952 3.2357666878 -0.0134591857 0 -2.7977208451 3.5288648643 -0.2950238402 0 -1.4667539094 4.034063444 0.2867709429 0 -0.6025536619 1.4593531643 -1.7131481167 0 -1.0898300518 0.6302600974 -1.5080725747 0 -1.0587810133 2.1510467718 -1.1890305082 0 1.007666059 -1.3059501901 2.0554816106