Gaussian 16 GINC-VELLON LAMSABHI Optimization 9Agua-solo CONF76 water EM64L-G16RevC.01 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 27 27 45 45 306 (5D, 7F) 6-311+G(d,p) 75 75 C1[X(H18O9)] C1[X(H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 143.9946 0 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7712,-1.2469,-1.7904;-.0569,-.726,-1.7487;.6897,-1.8747,-1.0507;.2759,-.0482,1.7392;.7871,-1.9412,1.1388;-2.2972,.0809,-1.8164;1.011,2.8773,-.0935;1.5408,2.0762,-.2907;-.817,2.8388,-2.0926;-1.5491,3.3828,-1.7859;.4568,2.6115,.6475;-.1321,2.9264,-1.3891;.4359,-2.7182,.6392;.9969,-3.4603,.886;1.1771,-.4167,1.8575;1.688,-.0433,1.1168;-1.4582,.3299,-1.4162;-1.2735,1.2521,-1.7234;2.332,.5316,-.5312;3.2513,.4494,-.8017;1.8189,-.1199,-1.0724;-2.0653,-2.4125,1.8164;-1.2193,-2.647,1.3868;-1.8889,-2.5278,2.7551;-1.4694,.3233,1.3995;-1.4808,.3723,.425;-1.7758,-.5842,1.5894; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4211530/Gau-39659.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4211530/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/CONF #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 9Agua-solo CONF76 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 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 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 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 3 4 4 5 5 6 7 7 7 8 9 9 9 13 13 15 16 17 17 19 19 22 22 22 25 25 2 3 21 17 13 15 25 13 15 17 8 11 12 19 10 12 18 14 23 16 19 18 26 20 21 23 24 27 26 27 0.9792 0.9736 1.6981 1.7858 1.9058 0.9809 1.8165 0.9882 1.73 0.9623 0.9805 0.9628 1.7285 1.752 0.9624 0.9858 1.6918 0.9624 1.8176 0.9742 1.8605 0.9895 1.8418 0.9618 0.9903 0.9774 0.962 1.865 0.9758 0.9765 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 8 8 11 10 10 12 3 3 3 5 5 14 4 4 5 2 2 2 6 6 18 8 8 8 16 16 20 23 23 24 4 4 26 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 25 25 25 3 21 21 11 12 12 12 18 18 5 14 23 14 23 23 5 16 16 6 18 26 18 26 26 16 20 21 20 21 21 24 27 27 26 27 27 103.8879 98.6652 99.1097 103.8997 103.2808 101.7713 104.5286 104.7933 96.6069 93.0305 119.4061 117.9455 105.6325 94.8682 117.1071 94.2344 104.2539 98.0565 116.9878 110.2897 102.0869 105.946 114.2662 106.9296 89.6842 123.0713 114.8986 123.6098 95.8174 106.5807 103.9737 92.7049 101.9936 102.0185 94.2999 103.7245 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 1 1 15 13 7 7 15 9 1 13 17 22 1 1 15 13 7 7 15 9 1 13 17 22 2 3 4 5 8 12 16 18 21 23 26 27 2 3 4 5 8 12 16 18 21 23 26 27 17 13 25 15 19 9 19 17 19 22 25 25 17 13 25 15 19 9 19 17 19 22 25 25 4 11 1 1 4 1 3 8 4 4 5 1 4 11 1 1 4 1 3 8 4 4 5 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 170.8813 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 166.1156 173.5945 173.4636 172.9685 174.0515 168.4839 173.1271 170.9414 168.1712 176.0468 170.7919 177.0457 178.1043 171.2626 171.3885 178.0697 175.7875 173.282 177.9973 180.6566 178.5186 182.025 184.9153 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 2 2 2 21 21 21 3 3 3 21 21 21 2 2 2 3 3 3 8 8 11 11 11 11 11 12 12 12 10 10 10 12 12 12 3 3 14 14 23 23 3 3 5 5 14 14 4 4 4 5 5 5 5 5 16 16 2 2 6 6 18 18 23 23 24 24 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 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 22 22 22 22 13 13 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 9 9 9 9 19 19 19 19 19 19 17 17 17 17 17 17 15 15 15 15 15 15 22 22 22 22 22 22 19 19 19 19 19 19 25 25 25 25 25 25 25 25 25 25 25 25 25 25 5 14 23 5 14 23 6 18 26 6 18 26 8 16 20 8 16 20 10 18 10 18 16 20 21 16 20 21 2 6 26 2 6 26 4 16 4 16 4 16 24 27 24 27 24 27 8 20 21 8 20 21 26 27 26 27 4 27 4 27 4 27 4 26 4 26 -82.0459 169.8472 12.8988 17.1604 -90.9465 112.1051 -88.4474 148.4081 36.581 171.5099 48.3654 -63.4617 -9.5752 80.3105 -152.8894 -114.5267 -24.6411 102.159 159.3343 53.3728 52.6835 -53.278 -13.2571 -143.7694 81.9895 -117.7786 111.7091 -22.532 -172.4473 58.1529 -64.4903 -66.1739 164.4263 41.7831 81.3328 -23.1451 -156.9776 98.5445 -36.6025 -141.0804 -155.107 -53.903 -61.1695 40.0344 47.6385 148.8425 42.5174 175.3141 -72.384 137.1185 -90.0847 22.2171 -68.2104 35.9899 29.3814 133.5817 25.0611 -71.5734 151.4653 54.8308 -90.7212 172.6443 -36.9516 65.0397 67.1821 169.1734 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 315 A 306 A 468 315 602.7288388558 27 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= 306 RedAO= T EigKep= 2.15D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 58 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00141 0.00174 0.00271 0.00363 0.00416 0.00449 0.00536 0.00579 0.00690 0.00755 0.00923 0.01015 0.01104 0.01212 0.01436 0.01567 0.01650 0.02073 0.02400 0.02503 0.02698 0.03096 0.03240 0.03474 0.03745 0.04061 0.04220 0.04294 0.04492 0.04563 0.04756 0.04942 0.05001 0.05278 0.05333 0.05530 0.05634 0.05805 0.05953 0.06037 0.06088 0.06262 0.06370 0.06643 0.06738 0.06821 0.06951 0.07202 0.07307 0.07663 0.07889 0.08310 0.08685 0.09429 0.10458 0.11827 0.41808 0.42726 0.46485 0.47164 0.47524 0.48645 0.49190 0.49658 0.50559 0.51107 0.51711 0.54462 0.54966 0.55050 0.55152 0.55426 0.56737 0.60965 -1.46151563e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 1.85187 1.84712 3.32559 3.41708 3.54347 1.85246 3.53419 1.86635 3.33969 1.82358 1.85248 1.83167 3.35085 3.43182 1.82373 1.86315 3.33776 1.82376 3.44559 1.84457 3.54460 1.86334 3.46365 1.82264 1.86745 1.85335 1.82383 3.49190 1.85166 1.85257 1.82812 1.76575 1.77706 1.81240 1.76926 1.79734 1.83863 1.93648 1.63714 1.61260 2.08943 1.98648 1.85530 1.66777 2.09993 1.63304 1.80585 1.75844 2.10160 1.97297 1.60383 1.85703 2.09230 1.81464 1.41027 2.21844 1.92580 2.29191 1.66485 1.86457 1.83178 1.65219 1.92691 1.92730 1.57657 1.81552 3.03749 2.96290 3.03686 2.98151 3.01614 2.96567 2.88927 2.92525 2.94355 2.92670 3.11928 2.93782 3.08502 3.19637 3.02675 2.91835 3.06405 3.10740 2.90986 3.11385 3.16437 3.03604 3.07809 3.16687 -1.54940 2.83833 0.11873 0.24559 -1.64987 1.91373 -1.52667 2.51371 0.67888 2.93922 0.69642 -1.13840 0.14467 1.54338 -2.37332 -1.71669 -0.31798 2.04850 -3.10418 1.23233 1.32701 -0.61967 -0.58589 -2.95282 1.02180 -2.42126 1.49500 -0.81357 -3.06338 0.81872 -1.41124 -1.20478 2.67731 0.44736 1.29482 -0.50955 -2.86292 1.61589 -0.69206 -2.49643 -2.78877 -0.86651 -1.15792 0.76434 0.79232 2.71458 0.67682 3.00662 -1.25523 2.31403 -1.63935 0.38199 -1.09813 0.72028 0.65625 2.47467 0.36466 -1.30696 2.58488 0.91326 -1.62560 2.98597 -0.65025 1.27166 1.21146 3.13337 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00000 0.00001 0.00003 0.00000 0.00001 0.00002 0.00001 -0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00003 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00002 -0.00000 -0.00000 -0.00000 0.00001 0.00000 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 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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 0.00001 -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 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00005 -0.00003 0.00018 -0.00053 0.00039 0.00003 -0.00042 -0.00006 0.00018 0.00001 -0.00005 0.00004 -0.00006 0.00066 0.00001 0.00001 0.00007 0.00002 0.00015 -0.00003 0.00011 -0.00002 0.00036 -0.00000 0.00003 0.00002 0.00003 0.00020 -0.00004 -0.00000 -0.00003 0.00038 -0.00024 -0.00003 0.00071 0.00000 0.00009 0.00026 0.00005 0.00006 0.00040 -0.00028 -0.00014 0.00008 -0.00012 0.00027 -0.00004 0.00025 0.00022 -0.00046 0.00010 -0.00004 0.00002 0.00014 -0.00003 -0.00021 -0.00006 0.00053 -0.00022 -0.00000 -0.00005 -0.00024 0.00009 0.00016 0.00015 -0.00015 -0.00033 0.00019 -0.00025 -0.00027 0.00000 0.00013 -0.00013 -0.00012 0.00034 0.00029 0.00003 -0.00035 0.00014 -0.00002 -0.00014 -0.00012 -0.00090 0.00032 0.00017 -0.00062 0.00009 0.00005 0.00009 -0.00035 -0.00047 -0.00044 -0.00033 -0.00010 -0.00008 0.00004 0.00022 0.00044 0.00035 0.00042 0.00064 0.00055 0.00004 0.00001 0.00056 0.00001 -0.00002 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0.00004 0.00010 -0.00014 -0.00010 0.00003 -0.00008 -0.00006 -0.00003 0.00032 0.00003 0.00015 -0.00019 0.00009 0.00007 0.00010 -0.00002 0.00007 0.00002 -0.00004 -0.00009 0.00001 -0.00002 -0.00002 -0.00010 0.00017 0.00017 0.00009 -0.00005 -0.00013 -0.00002 -0.00011 -0.00020 -0.00009 0.00012 0.00006 0.00049 0.00005 -0.00001 0.00042 0.00002 -0.00005 -0.00000 -0.00007 -0.00002 -0.00024 0.00008 -0.00007 -0.00029 0.00003 0.00003 0.00002 -0.00004 0.00001 0.00000 -0.00006 -0.00012 -0.00018 0.00004 -0.00002 -0.00011 -0.00017 0.00006 0.00017 -0.00002 0.00009 -0.00006 0.00004 -0.00011 -0.00032 0.00001 -0.00007 -0.00029 0.00005 -0.00012 -0.00011 -0.00008 -0.00007 0.00016 0.00011 0.00019 0.00014 0.00019 0.00014 -0.00007 0.00004 -0.00014 -0.00002 0.00006 -0.00003 0.00017 -0.00048 0.00066 0.00001 -0.00033 -0.00004 0.00010 0.00000 -0.00006 0.00004 -0.00027 0.00063 0.00001 0.00004 0.00007 0.00001 0.00037 -0.00002 -0.00002 -0.00002 0.00051 -0.00000 0.00002 0.00001 0.00003 0.00002 -0.00007 -0.00002 0.00001 0.00054 -0.00021 -0.00003 0.00088 -0.00000 0.00003 0.00031 0.00011 0.00000 0.00057 -0.00030 -0.00012 0.00004 -0.00024 0.00030 0.00001 0.00030 0.00025 -0.00046 0.00005 -0.00002 0.00008 0.00007 -0.00011 -0.00043 -0.00017 0.00083 -0.00012 0.00005 -0.00011 -0.00035 0.00024 0.00026 0.00016 -0.00013 -0.00044 0.00020 -0.00030 -0.00023 0.00011 -0.00001 -0.00022 -0.00010 0.00026 0.00022 -0.00001 -0.00004 0.00017 0.00014 -0.00033 -0.00003 -0.00082 0.00042 0.00014 -0.00054 0.00011 0.00002 0.00000 -0.00035 -0.00048 -0.00046 -0.00042 0.00007 0.00009 0.00012 0.00017 0.00031 0.00033 0.00031 0.00044 0.00046 0.00016 0.00007 0.00105 0.00005 -0.00003 0.00095 0.00041 -0.00005 0.00021 -0.00024 0.00040 -0.00061 0.00036 0.00035 -0.00066 0.00030 -0.00028 -0.00041 -0.00035 -0.00022 -0.00035 -0.00029 -0.00012 -0.00018 0.00043 0.00038 0.00017 0.00011 -0.00038 -0.00019 -0.00034 -0.00016 -0.00050 -0.00032 -0.00025 -0.00040 -0.00013 0.00006 -0.00008 0.00019 0.00010 -0.00002 0.00041 0.00030 -0.00025 -0.00046 0.00013 -0.00008 0.00021 -0.00000 0.00008 0.00041 -0.00013 0.00020 1.85193 1.84709 3.32576 3.41660 3.54413 1.85246 3.53387 1.86631 3.33979 1.82359 1.85242 1.83171 3.35058 3.43245 1.82374 1.86319 3.33783 1.82377 3.44596 1.84455 3.54457 1.86332 3.46416 1.82263 1.86747 1.85335 1.82386 3.49192 1.85159 1.85255 1.82813 1.76630 1.77685 1.81237 1.77014 1.79734 1.83866 1.93679 1.63724 1.61261 2.09000 1.98618 1.85518 1.66781 2.09968 1.63334 1.80585 1.75874 2.10184 1.97251 1.60388 1.85701 2.09238 1.81471 1.41016 2.21801 1.92563 2.29273 1.66473 1.86461 1.83167 1.65183 1.92715 1.92756 1.57673 1.81539 3.03704 2.96310 3.03655 2.98128 3.01625 2.96566 2.88904 2.92516 2.94381 2.92693 3.11928 2.93779 3.08519 3.19651 3.02642 2.91832 3.06323 3.10782 2.91000 3.11331 3.16447 3.03606 3.07810 3.16652 -1.54988 2.83787 0.11831 0.24566 -1.64978 1.91385 -1.52650 2.51402 0.67921 2.93953 0.69687 -1.13794 0.14483 1.54345 -2.37226 -1.71664 -0.31802 2.04945 -3.10377 1.23228 1.32722 -0.61991 -0.58549 -2.95342 1.02215 -2.42091 1.49434 -0.81327 -3.06365 0.81830 -1.41159 -1.20500 2.67696 0.44707 1.29470 -0.50974 -2.86248 1.61627 -0.69189 -2.49632 -2.78915 -0.86670 -1.15826 0.76418 0.79182 2.71426 0.67657 3.00622 -1.25535 2.31410 -1.63944 0.38218 -1.09803 0.72027 0.65667 2.47497 0.36440 -1.30742 2.58500 0.91318 -1.62539 2.98597 -0.65016 1.27207 1.21133 3.13357 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000006 0.001121 0.000330 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.791991e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 3 4 4 5 5 6 7 7 7 8 9 9 9 13 13 15 16 17 17 19 19 22 22 22 25 25 2 3 21 17 13 15 25 13 15 17 8 11 12 19 10 12 18 14 23 16 19 18 26 20 21 23 24 27 26 27 0.98 0.9775 1.7598 1.8082 1.8751 0.9803 1.8702 0.9876 1.7673 0.965 0.9803 0.9693 1.7732 1.816 0.9651 0.9859 1.7663 0.9651 1.8233 0.9761 1.8757 0.986 1.8329 0.9645 0.9882 0.9807 0.9651 1.8478 0.9799 0.9803 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 8 8 11 10 10 12 3 3 3 5 5 14 4 4 5 2 2 2 6 6 18 8 8 8 16 16 20 23 23 24 4 4 26 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 25 25 25 3 21 21 11 12 12 12 18 18 5 14 23 14 23 23 5 16 16 6 18 26 18 26 26 16 20 21 20 21 21 24 27 27 26 27 27 104.7437 101.1701 101.8179 103.8427 101.371 102.9801 105.3459 110.9521 93.8011 92.3953 119.7158 113.8168 106.3006 95.5563 120.317 93.5663 103.4673 100.7511 120.4126 113.0429 91.8926 106.3998 119.8802 103.9713 80.8024 127.1073 110.3403 131.3167 95.3891 106.8317 104.9534 94.6633 110.4036 110.4262 90.3309 104.0219 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 1 1 15 13 7 7 15 9 1 13 17 22 1 1 15 13 7 7 15 9 1 13 17 2 3 4 5 8 12 16 18 21 23 26 27 2 3 4 5 8 12 16 18 21 23 26 17 13 25 15 19 9 19 17 19 22 25 25 17 13 25 15 19 9 19 17 19 22 25 4 11 1 1 4 1 3 8 4 4 5 1 4 11 1 1 4 1 3 8 4 4 5 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 174.0353 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 169.7614 173.9991 170.8281 172.8121 169.9203 165.5428 167.6045 168.653 167.6878 178.7217 168.3249 176.7585 183.1387 173.4199 167.2089 175.5573 178.0409 166.7226 178.4104 181.3048 173.9522 176.3617 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 2 2 2 21 21 21 3 3 3 21 21 21 2 2 2 3 3 3 8 8 11 11 11 11 11 12 12 12 10 10 10 12 12 12 3 3 14 14 23 23 3 3 5 5 14 14 4 4 4 5 5 5 5 5 16 16 2 2 6 6 18 18 23 23 24 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 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 22 22 22 13 13 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 9 9 9 9 19 19 19 19 19 19 17 17 17 17 17 17 15 15 15 15 15 15 22 22 22 22 22 22 19 19 19 19 19 19 25 25 25 25 25 25 25 25 25 25 25 25 25 5 14 23 5 14 23 6 18 26 6 18 26 8 16 20 8 16 20 10 18 10 18 16 20 21 16 20 21 2 6 26 2 6 26 4 16 4 16 4 16 24 27 24 27 24 27 8 20 21 8 20 21 26 27 26 27 4 27 4 27 4 27 4 26 4 -88.774 162.6241 6.8029 14.0715 -94.5304 109.6484 -87.472 144.0251 38.8972 168.4051 39.9022 -65.2257 8.2892 88.4294 -135.981 -98.3593 -18.2192 117.3705 -177.8566 70.6071 76.0318 -35.5045 -33.5688 -169.1839 58.5446 -138.7278 85.6571 -46.6144 -175.5186 46.9089 -80.8581 -69.0289 153.3987 25.6317 74.1878 -29.1952 -164.0331 92.5839 -39.6521 -143.0351 -159.7849 -49.6472 -66.344 43.7937 45.3966 155.5342 38.7789 172.2665 -71.9192 132.5844 -93.928 21.8863 -62.9182 41.2693 37.6006 141.788 20.8932 -74.8831 148.1024 52.3261 -93.1399 171.0838 -37.2564 72.861 69.4114 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0257891299 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 0 143.9946 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7712,-1.2469,-1.7904;-.0569,-.726,-1.7487;.6897,-1.8747,-1.0507;.2759,-.0482,1.7392;.787,-1.9412,1.1388;-2.2972,.0809,-1.8164;1.011,2.8773,-.0935;1.5408,2.0762,-.2907;-.817,2.8388,-2.0926;-1.5491,3.3828,-1.7859;.4568,2.6115,.6475;-.1321,2.9264,-1.3891;.4359,-2.7182,.6392;.9969,-3.4603,.886;1.1771,-.4167,1.8575;1.688,-.0433,1.1168;-1.4582,.3299,-1.4162;-1.2735,1.2521,-1.7235;2.332,.5316,-.5312;3.2513,.4494,-.8017;1.8189,-.1199,-1.0724;-2.0653,-2.4125,1.8165;-1.2193,-2.647,1.3868;-1.8889,-2.5278,2.7551;-1.4694,.3233,1.3995;-1.4808,.3723,.425;-1.7758,-.5842,1.5894; 0.000000 0.979150 0.000000 0.973552 1.537578 0.000000 3.760384 3.568761 3.360255 0.000000 3.010349 3.244483 2.192665 2.050731 0.000000 3.343473 2.382198 3.651375 4.390863 4.725954 0.000000 4.466156 4.106601 4.858107 3.529531 4.978632 4.661821 0.000000 3.726171 3.539834 4.112318 3.198943 4.330206 4.586808 0.980512 0.000000 4.393937 3.661108 5.056945 4.920566 5.988601 3.142160 2.709203 3.063931 0.000000 5.178657 4.371574 5.761469 5.246780 6.508208 3.385707 3.110346 3.672956 0.962360 0.000000 4.574870 4.140589 4.802492 2.880659 4.591006 4.478696 0.962756 1.530307 3.030267 3.246545 0.000000 4.288750 3.670798 4.882634 4.335973 5.561322 3.600943 1.728525 2.174371 0.985751 1.540716 2.143289 0.000000 2.860119 3.148717 1.905790 2.892217 0.988234 4.619033 5.672564 5.007179 6.317724 6.858922 5.329765 6.024829 0.000000 3.480371 3.940657 2.521792 3.590308 1.554167 5.540270 6.412837 5.686150 7.200059 7.774930 6.100375 6.873137 0.962420 0.000000 3.763118 3.824039 3.289528 0.980853 1.729984 5.080937 3.832017 3.310774 5.493468 5.928161 3.339579 4.840508 2.707512 3.199910 0.000000 3.277384 3.423775 3.008132 1.543260 2.101019 4.949889 3.233151 2.548517 4.988224 5.535664 2.963815 4.290877 2.991855 3.493761 0.974186 0.000000 2.756143 1.785817 3.099554 3.620314 4.089846 0.962300 3.786334 3.648328 2.676471 3.076617 3.623788 2.915683 4.135639 5.068833 4.268421 4.056408 0.000000 3.229595 2.322433 3.752823 4.010152 4.757670 1.558290 3.243022 3.263742 1.691827 2.149384 3.234676 2.053716 4.926268 5.845571 4.649040 4.303025 0.989477 0.000000 2.680503 2.961546 2.959302 3.117525 3.360193 4.825408 2.727434 1.751987 4.204417 4.976628 3.038373 3.541544 3.940449 4.441439 2.817656 1.860487 3.897404 3.865257 0.000000 3.163244 3.636255 3.467715 3.944253 3.943731 5.652548 3.378654 2.415242 4.891481 5.711203 3.818930 4.234123 4.476251 4.818297 3.481911 2.523357 4.750932 4.686973 0.961763 0.000000 1.698091 2.084046 2.086815 3.207960 3.044830 4.187606 3.254856 2.347539 4.091750 4.911374 3.503363 3.631289 3.404956 3.958406 3.013960 2.194428 3.325619 3.445142 0.990265 1.564985 0.000000 4.734302 4.425952 4.012529 3.328292 2.969431 4.412334 6.410492 6.131277 6.664532 6.843221 5.741794 6.520510 2.781269 3.367636 3.807706 4.493396 4.282465 5.156320 5.789364 6.581198 5.356178 0.000000 4.002042 3.856535 3.190958 3.018867 2.141274 4.343214 6.138660 5.721871 6.508589 6.821507 5.568383 6.320569 1.817575 2.413289 3.307343 3.912103 4.095761 4.987906 5.137537 5.862018 4.654461 0.977419 0.000000 5.420145 5.185312 4.643300 3.444853 3.180797 5.279249 6.763086 6.498934 7.310945 7.461332 6.029627 7.071691 3.149266 3.562462 3.829253 4.653106 5.074590 5.892690 6.162524 6.923626 5.847673 0.961988 1.528029 0.000000 4.202511 3.606609 3.936582 1.816465 3.207456 3.329501 3.860639 3.871765 4.352955 4.417409 3.084066 4.042348 3.668696 4.545555 2.785988 3.191249 2.815709 3.263999 4.268752 5.210238 4.137559 2.830873 2.980812 3.184731 0.000000 3.549789 2.821143 3.455123 2.233806 3.317382 2.403140 3.571110 3.541896 3.586425 3.735728 2.969410 3.410710 3.642971 4.586985 3.120759 3.270000 1.841807 2.330812 3.934110 4.889100 3.656771 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0.5673289 0.5158603 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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 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= 306 RedAO= T EigKep= 2.32D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 -7.56830099e-01 2.44891100e-01 2.62705841e-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 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 0.001398789 -0.000723082 -0.002341933 -0.002461450 0.001529258 0.000144759 -0.000476020 -0.002524212 0.002534781 -0.001864063 0.001099665 0.000107154 0.000660218 0.000645626 0.000651641 -0.002524345 -0.001066276 -0.001088508 0.000729424 0.002615375 -0.001001186 0.001631949 -0.002416478 -0.000517301 0.000701706 -0.000024202 -0.002733126 -0.002745465 0.002352810 0.000032733 -0.001880156 -0.000257173 0.003148736 0.001505754 0.000291977 0.001263705 -0.001668322 0.000442970 -0.002352795 0.001379203 -0.002684176 0.000404357 0.000621713 -0.000597423 0.002295907 0.002015605 0.001467483 -0.002203947 0.001549714 -0.000995032 0.001642930 -0.000075456 0.000207807 -0.000287019 -0.000757233 0.001199834 0.001836645 0.003015829 0.000045461 -0.000673714 -0.000011204 -0.000509026 -0.000772430 -0.002682268 0.001310908 -0.001377799 0.003043236 -0.000823750 -0.001817446 -0.000542309 -0.000729415 0.003744035 0.000745467 0.001915103 0.002232583 -0.000216851 0.000451839 -0.003635695 -0.001093466 -0.002225869 0.000762935 0.003744035 0.001666360 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.326092806996 -688.326093674747 -0.000000867751 -688.326093662439 0.000000012309 -688.326093694002 -0.000000031563 -688.326093694112 -0.000000000110 -688.326093694168 -0.000000000056 -688.326093694 6 6.859538212050e+02 -2.841875887081e+03 8.602858668690e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 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) PT23290.300S Sat Oct 1 20:37:29 2022 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 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 -0.719090 0.369183 0.365645 0.375235 0.405943 0.337698 -0.679822 0.395011 -0.754261 0.316875 0.298135 0.428205 -0.750072 0.333615 -0.754045 0.382015 -0.774042 0.445440 -0.777516 0.348493 0.409269 -0.714449 0.400565 0.308531 -0.774732 0.382183 0.395987 -0.00000 -19.12968 -19.12958 -19.12770 -19.12409 -19.12375 -19.12158 -19.11636 -19.11448 -19.11438 -1.02876 -1.02268 -1.01839 -1.01298 -1.01006 -1.00590 -1.00109 -0.99539 -0.99184 -0.54570 -0.54285 -0.54068 -0.53402 -0.52956 -0.52571 -0.52534 -0.52294 -0.51178 -0.44041 -0.43356 -0.41722 -0.40586 -0.39908 -0.39244 -0.39006 -0.38754 -0.36927 -0.33073 -0.32896 -0.32787 -0.32608 -0.32321 -0.32084 -0.31790 -0.31655 -0.31329 0.00458 0.03535 0.04602 0.05775 0.07098 0.07908 0.09253 0.10444 0.10642 0.11790 0.12625 0.13222 0.13970 0.14184 0.15284 0.15880 0.15908 0.16343 0.17187 0.18029 0.18689 0.19227 0.19571 0.20047 0.21308 0.22064 0.22437 0.22733 0.23127 0.23929 0.24803 0.25047 0.25816 0.26329 0.26379 0.27054 0.27564 0.27822 0.28121 0.28508 0.28988 0.29179 0.29658 0.32873 0.33511 0.34705 0.38340 0.41484 0.42276 0.44493 0.45635 0.46972 0.47325 0.51067 0.51635 0.51972 0.53498 0.54219 0.54955 0.56230 0.56305 0.57415 0.58774 0.59463 0.59785 0.61633 0.62174 0.64165 0.65196 0.65879 0.67470 0.69563 0.92701 0.93971 0.95219 0.95651 0.96540 0.98504 0.98917 0.99440 1.00686 1.02368 1.03330 1.04417 1.04831 1.06106 1.06238 1.06696 1.06962 1.07548 1.09075 1.09212 1.10016 1.11010 1.11967 1.12001 1.13757 1.15911 1.16619 1.22582 1.22906 1.23878 1.26755 1.27145 1.29059 1.29836 1.30955 1.32094 1.32452 1.33480 1.34992 1.35760 1.38028 1.39510 1.40384 1.41488 1.43426 1.43471 1.44431 1.45927 1.47382 1.48919 1.52106 1.54163 1.55193 1.55869 1.58741 1.59938 1.60401 1.62358 1.63611 1.65178 1.67463 1.68397 1.70959 1.71261 1.73034 1.75336 1.76105 1.78377 1.78897 1.80582 1.84418 1.86108 2.02435 2.02684 2.03946 2.05594 2.05993 2.12156 2.20644 2.23374 2.25187 2.30133 2.30670 2.33073 2.34257 2.35383 2.39047 2.40629 2.44159 2.46363 2.51349 2.56540 2.57096 2.57552 2.59674 2.67085 2.68521 2.68779 2.70338 2.71663 2.72329 2.75282 2.76563 2.78526 2.79852 2.82431 2.84985 2.87804 3.06490 3.07175 3.08596 3.09140 3.09686 3.10410 3.11490 3.11789 3.12166 3.13115 3.14321 3.14524 3.15325 3.15880 3.16474 3.18293 3.20235 3.20823 3.28905 3.30631 3.30945 3.31817 3.32692 3.34033 3.34835 3.36564 3.39126 3.69323 3.70111 3.70654 3.71509 3.72317 3.73268 3.73871 3.74413 3.77153 3.90051 3.90692 3.91238 3.92420 3.93065 3.93551 3.94690 3.96161 4.00863 4.99939 5.00624 5.01226 5.01555 5.02588 5.04413 5.05974 5.06834 5.08588 5.34406 5.37418 5.39165 5.42577 5.43502 5.44774 5.45916 5.49519 5.54069 5.64127 5.65233 5.65979 5.66610 5.67475 5.68594 5.71754 5.76958 5.78153 49.86819 49.87396 49.89822 49.91064 49.92597 49.93255 49.94000 49.94845 49.98098 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 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 -0.736663 0.382840 0.371712 0.339602 0.395684 0.347246 -0.696424 0.382733 -0.740529 0.319148 0.327637 0.410194 -0.741576 0.340923 -0.703302 0.360670 -0.760993 0.416352 -0.771885 0.359263 0.394520 -0.726568 0.399044 0.316688 -0.786367 0.381385 0.418665 -0.00000 -8.83446875e-01 -1.33056508e-01 7.37023621e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2455 -0.3382 1.8733 2.9438 -50.8669 -49.6551 -75.6015 -11.2255 1.9560 2.0599 7.8409 9.0528 -16.8937 -11.2255 1.9560 2.0599 -78.6994 27.5038 4.2363 42.0623 -9.3763 -9.8034 -13.4069 -26.0018 26.9465 -14.4738 -1319.1946 -618.0225 -688.3020 -166.5480 -7.4121 -43.5066 -3.5307 26.3897 -17.7241 -299.4247 -362.3247 -218.8737 97.1257 17.5395 2.5256 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.3260937 6.237E-9 1.429E-5 5.4343847,0.8947875,-6.3291722,-8.3942023,2.308839,-9.0356977 C01[X(H18O9)] -0.2226677 -1.1234388 -0.1723093 0.000012889 -0.000003252 0.000005697 -0.000019397 0.000006738 -0.000005654 -0.000005583 0.000001807 0.000000369 -0.000006729 0.000014703 0.000009983 -0.000003791 -0.000006121 0.000012425 0.000000720 -0.000003592 -0.000006060 0.000004258 0.000001268 -0.000046013 0.000015191 0.000007799 0.000011207 0.000000925 -0.000011931 -0.000027082 -0.000001275 0.000005319 -0.000006095 -0.000012014 -0.000005068 0.000011003 0.000016802 0.000002625 0.000033764 0.000025584 0.000006817 -0.000020486 -0.000008576 -0.000006557 0.000027935 -0.000007128 -0.000011662 -0.000005124 -0.000004560 0.000011824 -0.000003195 0.000003200 -0.000003764 -0.000016169 0.000011873 -0.000006930 -0.000013285 0.000015406 -0.000027578 0.000033481 -0.000000170 0.000022662 -0.000007837 -0.000001632 -0.000007420 -0.000000601 -0.000012726 0.000020641 -0.000016639 -0.000015920 0.000009381 0.000013119 -0.000004949 -0.000006839 0.000016857 0.000001976 0.000001545 -0.000026184 -0.000003607 -0.000003592 0.000038507 -0.000000769 -0.000008824 -0.000013921 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7146,-1.2797,-1.7098;-.1087,-.7484,-1.7234;.6088,-1.8831,-.9482;.4564,-.0429,1.6643;.8989,-2.011,1.1839;-2.376,.1139,-2.0126;.6714,2.5813,.265;1.34,1.9364,-.0483;-.7232,2.9165,-2.0801;-1.4249,3.568,-1.9596;.0505,2.0412,.7772;-.2249,2.9093,-1.2294;.457,-2.7536,.7057;.9854,-3.5417,.8818;1.339,-.4308,1.8416;1.8913,-.0796,1.1175;-1.5395,.3495,-1.5929;-1.3416,1.2757,-1.8673;2.3955,.5553,-.5739;3.2582,.6122,-1.0016;1.867,-.1066,-1.0829;-2.0065,-2.1966,1.8819;-1.1672,-2.5369,1.5054;-1.9441,-2.3729,2.8288;-1.2912,.4404,1.206;-1.4156,.3935,.2352;-1.6213,-.424,1.5298; Gaussian 16 GINC-VELLON LAMSABHI Optimization 9Agua-solo CONF76 water EM64L-G16RevC.01 75 C1[X(H18O9)] 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 0 143.9946 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7146,-1.2797,-1.7098;-.1087,-.7484,-1.7234;.6088,-1.8831,-.9482;.4564,-.0429,1.6643;.8989,-2.011,1.1839;-2.376,.1139,-2.0126;.6714,2.5813,.265;1.34,1.9364,-.0483;-.7232,2.9165,-2.0801;-1.4249,3.568,-1.9596;.0505,2.0412,.7772;-.2249,2.9093,-1.2294;.457,-2.7536,.7057;.9854,-3.5417,.8818;1.339,-.4308,1.8416;1.8913,-.0796,1.1175;-1.5395,.3495,-1.5929;-1.3416,1.2757,-1.8673;2.3955,.5553,-.5739;3.2582,.6122,-1.0016;1.867,-.1066,-1.0829;-2.0065,-2.1966,1.8819;-1.1672,-2.5369,1.5054;-1.9441,-2.3729,2.8288;-1.2912,.4404,1.206;-1.4156,.3935,.2352;-1.6213,-.424,1.5298; Optimization 9Agua-solo CONF76 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 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 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/CONF76/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 3 4 4 5 5 6 7 7 7 8 9 9 9 13 13 15 16 17 17 19 19 22 22 22 25 25 2 3 21 17 13 15 25 13 15 17 8 11 12 19 10 12 18 14 23 16 19 18 26 20 21 23 24 27 26 27 0.98 0.9775 1.7598 1.8082 1.8751 0.9803 1.8702 0.9876 1.7673 0.965 0.9803 0.9693 1.7732 1.816 0.9651 0.9859 1.7663 0.9651 1.8233 0.9761 1.8757 0.986 1.8329 0.9645 0.9882 0.9807 0.9651 1.8478 0.9799 0.9803 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 8 8 11 10 10 12 3 3 3 5 5 14 4 4 5 2 2 2 6 6 18 8 8 8 16 16 20 23 23 24 4 4 26 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 25 25 25 3 21 21 11 12 12 12 18 18 5 14 23 14 23 23 5 16 16 6 18 26 18 26 26 16 20 21 20 21 21 24 27 27 26 27 27 104.7437 101.1701 101.8179 103.8427 101.371 102.9801 105.3459 110.9521 93.8011 92.3953 119.7158 113.8168 106.3006 95.5563 120.317 93.5663 103.4673 100.7511 120.4126 113.0429 91.8926 106.3998 119.8802 103.9713 80.8024 127.1073 110.3403 131.3167 95.3891 106.8317 104.9534 94.6633 110.4036 110.4262 90.3309 104.0219 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 1 1 15 13 7 7 15 9 1 13 17 22 1 1 15 13 7 7 15 9 1 13 17 22 2 3 4 5 8 12 16 18 21 23 26 27 2 3 4 5 8 12 16 18 21 23 26 27 17 13 25 15 19 9 19 17 19 22 25 25 17 13 25 15 19 9 19 17 19 22 25 25 4 11 1 1 4 1 3 8 4 4 5 1 4 11 1 1 4 1 3 8 4 4 5 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 174.0353 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 169.7614 173.9991 170.8281 172.8121 169.9203 165.5428 167.6045 168.653 167.6878 178.7217 168.3249 176.7585 183.1387 173.4199 167.2089 175.5573 178.0409 166.7226 178.4104 181.3048 173.9522 176.3617 181.4482 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 2 2 2 21 21 21 3 3 3 21 21 21 2 2 2 3 3 3 8 8 11 11 11 11 11 12 12 12 10 10 10 12 12 12 3 3 14 14 23 23 3 3 5 5 14 14 4 4 4 5 5 5 5 5 16 16 2 2 6 6 18 18 23 23 24 24 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 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 22 22 22 22 13 13 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 9 9 9 9 19 19 19 19 19 19 17 17 17 17 17 17 15 15 15 15 15 15 22 22 22 22 22 22 19 19 19 19 19 19 25 25 25 25 25 25 25 25 25 25 25 25 25 25 5 14 23 5 14 23 6 18 26 6 18 26 8 16 20 8 16 20 10 18 10 18 16 20 21 16 20 21 2 6 26 2 6 26 4 16 4 16 4 16 24 27 24 27 24 27 8 20 21 8 20 21 26 27 26 27 4 27 4 27 4 27 4 26 4 26 -88.774 162.6241 6.8029 14.0715 -94.5304 109.6484 -87.472 144.0251 38.8972 168.4051 39.9022 -65.2257 8.2892 88.4294 -135.981 -98.3593 -18.2192 117.3705 -177.8566 70.6071 76.0318 -35.5045 -33.5688 -169.1839 58.5446 -138.7278 85.6571 -46.6144 -175.5186 46.9089 -80.8581 -69.0289 153.3987 25.6317 74.1878 -29.1952 -164.0331 92.5839 -39.6521 -143.0351 -159.7849 -49.6472 -66.344 43.7937 45.3966 155.5342 38.7789 172.2665 -71.9192 132.5844 -93.928 21.8863 -62.9182 41.2693 37.6006 141.788 20.8932 -74.8831 148.1024 52.3261 -93.1399 171.0838 -37.2564 72.861 69.4114 179.5288 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00026 0.00091 0.00111 0.00121 0.00165 0.00195 0.00211 0.00239 0.00260 0.00314 0.00345 0.00397 0.00438 0.00494 0.00508 0.00536 0.00575 0.00637 0.00670 0.00755 0.00767 0.00815 0.00871 0.00884 0.00942 0.00955 0.01011 0.01066 0.01137 0.01158 0.01210 0.01234 0.01285 0.01320 0.01390 0.01423 0.01484 0.01509 0.01562 0.01619 0.01722 0.01778 0.01780 0.01860 0.01925 0.02268 0.03247 0.03943 0.04104 0.04409 0.04504 0.04874 0.04934 0.05668 0.06198 0.06245 0.07834 0.36780 0.39616 0.41655 0.42944 0.43725 0.43977 0.44543 0.44671 0.45016 0.46093 0.46947 0.47398 0.50560 0.52674 0.52722 0.52783 0.52813 0.52889 Angle between quadratic step and forces= 71.72 degrees. 1 2 3 0.00398388 0.00006798 0.00000002 0.00008901 0.00003875 0.00003875 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 1.85187 1.84712 3.32559 3.41708 3.54347 1.85246 3.53419 1.86635 3.33969 1.82358 1.85248 1.83167 3.35085 3.43182 1.82373 1.86315 3.33776 1.82376 3.44559 1.84457 3.54460 1.86334 3.46365 1.82264 1.86745 1.85335 1.82383 3.49190 1.85166 1.85257 1.82812 1.76575 1.77706 1.81240 1.76926 1.79734 1.83863 1.93648 1.63714 1.61260 2.08943 1.98648 1.85530 1.66777 2.09993 1.63304 1.80585 1.75844 2.10160 1.97297 1.60383 1.85703 2.09230 1.81464 1.41027 2.21844 1.92580 2.29191 1.66485 1.86457 1.83178 1.65219 1.92691 1.92730 1.57657 1.81552 3.03749 2.96290 3.03686 2.98151 3.01614 2.96567 2.88927 2.92525 2.94355 2.92670 3.11928 2.93782 3.08502 3.19637 3.02675 2.91835 3.06405 3.10740 2.90986 3.11385 3.16437 3.03604 3.07809 3.16687 -1.54940 2.83833 0.11873 0.24559 -1.64987 1.91373 -1.52667 2.51371 0.67888 2.93922 0.69642 -1.13840 0.14467 1.54338 -2.37332 -1.71669 -0.31798 2.04850 -3.10418 1.23233 1.32701 -0.61967 -0.58589 -2.95282 1.02180 -2.42126 1.49500 -0.81357 -3.06338 0.81872 -1.41124 -1.20478 2.67731 0.44736 1.29482 -0.50955 -2.86292 1.61589 -0.69206 -2.49643 -2.78877 -0.86651 -1.15792 0.76434 0.79232 2.71458 0.67682 3.00662 -1.25523 2.31403 -1.63935 0.38199 -1.09813 0.72028 0.65625 2.47467 0.36466 -1.30696 2.58488 0.91326 -1.62560 2.98597 -0.65025 1.27166 1.21146 3.13337 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00000 0.00001 0.00003 0.00000 0.00001 0.00002 0.00001 -0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00003 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00002 -0.00000 -0.00000 -0.00000 0.00001 0.00000 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 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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 0.00001 -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 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00007 -0.00005 -0.00093 0.00090 0.00007 -0.00067 -0.00008 0.00051 -0.00001 0.00040 0.00002 -0.00192 -0.00290 0.00001 0.00020 -0.00002 0.00001 0.00115 -0.00041 0.00389 0.00000 0.00166 0.00004 0.00002 -0.00002 0.00004 -0.00127 -0.00015 0.00004 0.00019 0.00165 0.00041 -0.00003 0.00150 0.00022 0.00003 0.00010 0.00015 0.00044 0.00389 -0.00102 -0.00004 -0.00022 -0.00294 0.00005 0.00040 0.00141 0.00115 -0.00079 -0.00206 0.00012 0.00135 -0.00009 0.00065 -0.01812 -0.00479 0.02512 0.00187 -0.00015 -0.00003 -0.00079 0.00155 0.00148 0.00074 -0.00003 0.00024 -0.00002 0.00161 -0.00053 0.00235 0.00028 -0.00436 -0.00034 0.00021 0.00011 0.00005 0.00023 -0.00059 0.00038 -0.00222 -0.00017 0.00204 0.00027 -0.00274 -0.00028 -0.00261 0.00014 -0.00014 -0.00022 -0.00174 -0.00267 -0.00184 0.00012 -0.00082 0.00001 0.00066 0.00040 0.00143 -0.00031 -0.00058 0.00045 -0.00070 0.00060 0.03100 -0.00142 -0.00012 0.03028 -0.00114 -0.00141 -0.00156 -0.00183 -0.00034 -0.02625 0.00275 -0.00142 -0.02733 0.00166 0.00175 0.00074 -0.00077 0.00178 0.00077 -0.00073 -0.00339 -0.00379 0.00115 0.00076 -0.00239 -0.00278 -0.00083 0.00057 -0.00048 0.00093 -0.00160 -0.00019 -0.00203 -0.01175 0.00295 -0.00222 -0.01194 0.00276 0.00080 0.00088 0.00217 0.00226 -0.00020 -0.00150 0.00032 -0.00099 0.00118 -0.00012 -0.00024 0.00141 -0.00036 0.00129 0.00004 -0.00007 -0.00005 -0.00095 0.00089 0.00007 -0.00067 -0.00009 0.00050 -0.00001 0.00041 0.00002 -0.00193 -0.00289 0.00001 0.00019 -0.00001 0.00001 0.00115 -0.00040 0.00390 0.00001 0.00166 0.00004 0.00003 -0.00002 0.00004 -0.00127 -0.00015 0.00005 0.00020 0.00164 0.00041 -0.00003 0.00153 0.00020 0.00003 0.00010 0.00013 0.00043 0.00390 -0.00103 -0.00004 -0.00022 -0.00294 0.00004 0.00040 0.00142 0.00115 -0.00079 -0.00208 0.00011 0.00135 -0.00008 0.00067 -0.01817 -0.00487 0.02520 0.00183 -0.00052 -0.00003 -0.00079 0.00155 0.00148 0.00074 -0.00002 0.00026 -0.00002 0.00162 -0.00054 0.00238 0.00026 -0.00435 -0.00032 0.00027 0.00011 0.00005 0.00023 -0.00061 0.00037 -0.00221 -0.00017 0.00202 0.00023 -0.00274 -0.00027 -0.00264 0.00014 -0.00014 -0.00021 -0.00174 -0.00268 -0.00184 0.00010 -0.00083 0.00000 0.00067 0.00041 0.00143 -0.00031 -0.00056 0.00045 -0.00071 0.00060 0.03105 -0.00144 -0.00013 0.03031 -0.00113 -0.00139 -0.00156 -0.00182 -0.00037 -0.02611 0.00267 -0.00145 -0.02719 0.00160 0.00175 0.00074 -0.00078 0.00179 0.00078 -0.00074 -0.00340 -0.00380 0.00115 0.00075 -0.00238 -0.00278 -0.00082 0.00058 -0.00048 0.00093 -0.00160 -0.00020 -0.00206 -0.01179 0.00299 -0.00225 -0.01197 0.00280 0.00079 0.00088 0.00218 0.00226 -0.00020 -0.00150 0.00032 -0.00099 0.00119 -0.00012 -0.00023 0.00142 -0.00036 0.00129 1.85191 1.84705 3.32554 3.41614 3.54436 1.85253 3.53352 1.86626 3.34018 1.82358 1.85288 1.83169 3.34892 3.42893 1.82375 1.86334 3.33775 1.82377 3.44674 1.84417 3.54849 1.86335 3.46531 1.82268 1.86749 1.85333 1.82387 3.49063 1.85151 1.85262 1.82832 1.76739 1.77746 1.81237 1.77079 1.79754 1.83866 1.93658 1.63727 1.61303 2.09333 1.98544 1.85525 1.66756 2.09699 1.63308 1.80625 1.75986 2.10275 1.97218 1.60175 1.85714 2.09366 1.81456 1.41094 2.20027 1.92093 2.31711 1.66668 1.86405 1.83175 1.65140 1.92846 1.92878 1.57731 1.81550 3.03775 2.96287 3.03848 2.98097 3.01852 2.96593 2.88491 2.92493 2.94382 2.92681 3.11933 2.93805 3.08440 3.19674 3.02454 2.91818 3.06607 3.10763 2.90712 3.11358 3.16172 3.03618 3.07795 3.16666 -1.55114 2.83565 0.11689 0.24570 -1.65070 1.91373 -1.52601 2.51412 0.68031 2.93892 0.69586 -1.13795 0.14396 1.54398 -2.34227 -1.71813 -0.31812 2.07882 -3.10532 1.23094 1.32544 -0.62149 -0.58626 -2.97893 1.02447 -2.42271 1.46781 -0.81198 -3.06163 0.81946 -1.41202 -1.20299 2.67809 0.44662 1.29142 -0.51335 -2.86177 1.61664 -0.69444 -2.49922 -2.78960 -0.86593 -1.15840 0.76527 0.79072 2.71439 0.67476 2.99483 -1.25223 2.31179 -1.65133 0.38479 -1.09734 0.72116 0.65843 2.47693 0.36446 -1.30846 2.58519 0.91228 -1.62441 2.98586 -0.65048 1.27308 1.21110 3.13466 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000006 0.031683 0.003990 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.662318e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 607.3267582116 27 27 27 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) -0.0264072358 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.979967 0.000000 0.977455 1.550258 0.000000 3.602872 3.506161 3.199114 0.000000 2.990392 3.325909 2.155530 2.073588 0.000000 3.403755 2.442875 3.745643 4.643891 5.045505 0.000000 4.336885 3.955874 4.626689 2.981720 4.688809 4.534479 0.000000 3.673580 3.480404 3.991657 2.762513 4.158720 4.581321 0.980289 0.000000 4.451074 3.733111 5.107966 4.916276 6.129003 3.254280 2.748968 3.057090 0.000000 5.304727 4.518819 5.905398 5.450767 6.812277 3.583049 3.212026 3.736325 0.965077 0.000000 4.201722 3.749679 4.323053 2.301167 4.159989 4.169506 0.969276 1.534645 3.086858 3.463816 0.000000 4.319879 3.692783 4.872540 4.189676 5.594332 3.613142 1.773192 2.188746 0.985937 1.551473 2.203588 0.000000 2.841391 3.200174 1.875125 2.875147 0.987631 4.861783 5.357313 4.831608 6.426731 7.113938 4.812528 6.023142 0.000000 3.450586 3.973226 2.498317 3.624026 1.562650 5.748013 6.161965 5.567828 7.307539 8.026926 5.661628 6.894780 0.965091 0.000000 3.704500 3.860851 3.228850 0.980278 1.767285 5.380756 3.464694 3.029119 5.553114 6.170858 2.983997 4.799345 2.731969 3.274759 0.000000 3.289177 3.538116 3.027316 1.536036 2.172480 5.295724 3.048807 2.393194 5.102657 5.811317 2.828842 4.349744 3.062224 3.586429 0.976103 0.000000 2.783752 1.808243 3.164767 3.840179 4.385055 0.964998 3.649756 3.632632 2.737292 3.241341 3.317731 2.900516 4.347303 5.257505 4.548756 4.393356 0.000000 3.283737 2.374406 3.824528 4.176544 5.013185 1.562302 3.209880 3.307040 1.766267 2.295680 3.084989 2.079100 5.107878 6.014987 4.884070 4.604123 0.986035 0.000000 2.735481 3.048322 3.046031 3.021228 3.451937 5.003183 2.789440 1.816041 4.191709 5.058898 3.087495 3.583006 4.042797 4.570889 2.814904 1.875719 4.070086 4.019719 0.000000 3.248151 3.702476 3.639864 3.922509 4.150164 5.745784 3.488947 2.518280 4.724875 5.620131 3.936388 4.178589 4.700010 5.095834 3.585390 2.614847 4.841158 4.727344 0.964497 0.000000 1.759825 2.173820 2.181050 3.088794 3.114824 4.349193 3.235871 2.349934 4.103979 5.010799 3.372317 3.673346 3.491912 4.054233 2.989425 2.200698 3.474557 3.580666 0.988214 1.568057 0.000000 4.598463 4.324007 3.866198 3.278910 2.993763 4.543363 5.710839 5.657441 6.594543 6.951769 4.838481 6.239006 2.786081 3.429412 3.783095 4.500991 4.333083 5.153245 5.742996 6.627261 5.306755 0.000000 3.931883 3.839816 3.098686 2.980107 2.156072 4.567702 5.578051 5.358233 6.541559 7.024452 4.792933 6.166728 1.823326 2.456100 3.290857 3.942522 4.250855 5.093284 5.155442 5.982137 4.670302 0.980748 0.000000 5.372437 5.170087 4.585073 3.542175 3.304426 5.459768 6.160955 6.134567 7.318782 7.648049 5.260391 6.879402 3.227665 3.706660 3.940169 4.785213 5.208325 5.977318 6.243826 7.116623 5.912817 0.965129 1.543316 0.000000 3.935024 3.375368 3.694531 1.870213 3.287316 3.412119 3.052970 3.276376 4.153549 4.452096 2.132290 3.628202 3.675360 4.598442 2.842733 3.225979 2.811419 3.185215 4.095573 5.059653 3.938597 2.814690 2.994901 3.312733 0.000000 3.334776 2.616891 3.268290 2.395189 3.469642 2.460284 3.023706 3.170872 3.493626 3.859416 2.271150 3.145208 3.692169 4.654988 3.293622 3.455166 1.832882 2.281318 3.899470 4.839615 3.572521 3.125623 3.203479 3.828657 0.979858 0.000000 4.084627 3.602307 3.639085 2.116587 2.998228 3.661628 3.985975 4.102610 4.999698 5.305794 3.072257 4.546930 3.228828 4.115210 2.976671 3.553473 3.218197 3.808926 4.638956 5.593844 4.369786 1.847831 2.161255 2.364201 0.980340 1.544887 0.000000 H18O9 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 0 143.9946 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1649,.8156,2.0916;.2393,-.0472,1.8624;-1.0812,.7579,1.7564;-.8771,.4603,-1.4223;-2.2759,1.0572,-.0127;.9709,-2.3756,1.7571;2.0998,.4669,-1.5906;1.7578,1.1845,-1.0169;3.5068,-.9499,.2988;3.9523,-1.7009,-.1121;1.3319,-.1093,-1.724;3.0935,-.4525,-.4454;-2.6909,.6754,.7982;-3.4183,1.2646,1.0331;-1.24,1.3708,-1.4097;-.5278,1.8937,-.9947;1.0108,-1.5604,1.2422;1.956,-1.4364,.9901;.9243,2.346,.103;1.2529,3.2014,.4039;.5881,1.8715,.902;-2.9926,-1.8244,-.3945;-3.0307,-.9608,.0689;-3.6294,-1.7483,-1.1157;-.3458,-1.3201,-1.2085;.109,-1.4404,-.349;-1.2729,-1.5807,-1.0252; 0.9308381 0.5673289 0.5158603 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= 306 RedAO= T EigKep= 2.32D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.326093694170 -688.326093694 1 6.859538262533e+02 -2.841875909148e+03 8.602858838879e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 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= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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. 8229 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1118952189. 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= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.40D-14 1.19D-09 XBig12= 3.94D+01 1.25D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.40D-14 1.19D-09 XBig12= 1.60D+00 1.86D-01. 81 vectors produced by pass 2 Test12= 1.40D-14 1.19D-09 XBig12= 1.74D-02 1.33D-02. 81 vectors produced by pass 3 Test12= 1.40D-14 1.19D-09 XBig12= 4.97D-05 5.13D-04. 81 vectors produced by pass 4 Test12= 1.40D-14 1.19D-09 XBig12= 8.65D-08 2.41D-05. 46 vectors produced by pass 5 Test12= 1.40D-14 1.19D-09 XBig12= 8.51D-11 5.74D-07. 3 vectors produced by pass 6 Test12= 1.40D-14 1.19D-09 XBig12= 5.60D-14 2.12D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 454 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 102.244 0.231 99.318 -0.840 -0.347 95.973 94.627 0.078 93.129 -0.306 0.148 88.759 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3654.600S Sat Oct 1 20:45:10 2022 -19.12968 -19.12958 -19.12770 -19.12409 -19.12375 -19.12158 -19.11636 -19.11448 -19.11438 -1.02876 -1.02268 -1.01839 -1.01298 -1.01006 -1.00590 -1.00109 -0.99539 -0.99184 -0.54570 -0.54285 -0.54068 -0.53402 -0.52956 -0.52571 -0.52534 -0.52294 -0.51178 -0.44041 -0.43356 -0.41722 -0.40586 -0.39908 -0.39244 -0.39006 -0.38754 -0.36927 -0.33073 -0.32896 -0.32787 -0.32608 -0.32321 -0.32084 -0.31790 -0.31655 -0.31329 0.00458 0.03535 0.04602 0.05775 0.07098 0.07908 0.09253 0.10444 0.10642 0.11790 0.12625 0.13222 0.13970 0.14184 0.15284 0.15880 0.15908 0.16343 0.17187 0.18029 0.18689 0.19227 0.19571 0.20047 0.21308 0.22064 0.22437 0.22733 0.23127 0.23929 0.24803 0.25047 0.25816 0.26329 0.26379 0.27054 0.27564 0.27822 0.28121 0.28508 0.28988 0.29179 0.29658 0.32873 0.33511 0.34705 0.38340 0.41484 0.42276 0.44493 0.45635 0.46972 0.47325 0.51067 0.51635 0.51972 0.53498 0.54219 0.54955 0.56230 0.56305 0.57415 0.58774 0.59463 0.59785 0.61633 0.62174 0.64165 0.65196 0.65879 0.67470 0.69563 0.92701 0.93971 0.95219 0.95651 0.96540 0.98504 0.98917 0.99440 1.00686 1.02368 1.03330 1.04417 1.04831 1.06106 1.06238 1.06696 1.06962 1.07548 1.09075 1.09212 1.10016 1.11010 1.11967 1.12001 1.13757 1.15911 1.16619 1.22582 1.22906 1.23878 1.26755 1.27145 1.29059 1.29836 1.30955 1.32094 1.32452 1.33480 1.34992 1.35760 1.38028 1.39510 1.40384 1.41488 1.43426 1.43471 1.44431 1.45927 1.47382 1.48919 1.52106 1.54163 1.55193 1.55869 1.58741 1.59938 1.60401 1.62358 1.63611 1.65178 1.67463 1.68397 1.70959 1.71261 1.73034 1.75336 1.76105 1.78377 1.78897 1.80582 1.84418 1.86108 2.02435 2.02684 2.03946 2.05594 2.05993 2.12156 2.20644 2.23374 2.25187 2.30133 2.30670 2.33073 2.34257 2.35383 2.39047 2.40629 2.44159 2.46363 2.51349 2.56540 2.57096 2.57552 2.59674 2.67085 2.68521 2.68779 2.70338 2.71663 2.72329 2.75282 2.76563 2.78526 2.79852 2.82431 2.84985 2.87804 3.06490 3.07175 3.08596 3.09140 3.09686 3.10410 3.11490 3.11789 3.12166 3.13115 3.14321 3.14524 3.15325 3.15880 3.16473 3.18293 3.20235 3.20823 3.28905 3.30631 3.30945 3.31817 3.32692 3.34033 3.34835 3.36564 3.39126 3.69323 3.70111 3.70654 3.71509 3.72317 3.73268 3.73871 3.74413 3.77153 3.90051 3.90692 3.91238 3.92420 3.93065 3.93551 3.94690 3.96161 4.00863 4.99939 5.00624 5.01226 5.01555 5.02588 5.04413 5.05974 5.06834 5.08588 5.34406 5.37418 5.39165 5.42577 5.43502 5.44774 5.45916 5.49519 5.54069 5.64127 5.65233 5.65979 5.66610 5.67475 5.68594 5.71754 5.76958 5.78153 49.86819 49.87396 49.89822 49.91064 49.92597 49.93255 49.94000 49.94844 49.98098 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 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 -0.736663 0.382841 0.371712 0.339602 0.395684 0.347246 -0.696424 0.382733 -0.740529 0.319148 0.327637 0.410194 -0.741576 0.340923 -0.703301 0.360670 -0.760993 0.416352 -0.771885 0.359263 0.394521 -0.726568 0.399044 0.316688 -0.786367 0.381385 0.418665 0.00000 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 0.017889 0.013946 -0.011187 -0.004969 -0.003030 0.002605 -0.018101 -0.010836 0.013683 -0.00000 -8.83446840e-01 -1.33056545e-01 7.37023600e-01 1.02243686e+02 2.30927215e-01 9.93181122e+01 -8.40457594e-01 -3.47035518e-01 9.59734116e+01 -16.2074 -0.0004 0.0008 0.0011 11.2288 13.9651 42.0609 47.0283 52.9186 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.7125 46.3972 52.7563 60.9425 66.6717 71.6112 87.6414 91.3734 112.8079 119.2235 167.2657 177.0682 187.4694 193.8275 200.9807 203.3419 204.6659 218.4473 225.4885 231.9091 250.7955 255.3328 264.1046 271.6383 285.9607 299.0433 383.5422 411.2354 413.0167 423.7151 464.2147 477.5435 522.6181 528.2963 552.2015 571.6601 605.9414 638.2196 664.6258 690.0281 699.4582 711.1161 733.8686 736.2691 797.7936 828.0132 848.7927 897.9182 1596.3242 1598.8945 1611.2132 1612.7867 1622.7815 1636.1634 1640.6285 1662.8670 1681.2815 3308.5217 3325.2026 3338.0481 3393.1718 3458.0176 3481.3263 3497.0574 3506.2557 3521.7571 3531.5589 3562.3127 3592.4430 3751.6541 3829.2123 3831.4271 3833.8735 3834.7725 3838.0469 5.6936 5.8236 5.3883 7.1014 5.7061 6.2517 5.5506 6.3301 1.3376 5.9600 5.3856 5.0140 4.6108 5.1246 5.4114 4.8499 3.6820 4.8795 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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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7146,-1.2797,-1.7098;-.1087,-.7484,-1.7234;.6088,-1.8831,-.9482;.4564,-.0429,1.6643;.8989,-2.011,1.1839;-2.376,.1139,-2.0126;.6714,2.5813,.265;1.34,1.9364,-.0483;-.7232,2.9165,-2.0801;-1.4249,3.568,-1.9596;.0505,2.0412,.7772;-.2249,2.9093,-1.2294;.457,-2.7536,.7057;.9854,-3.5417,.8818;1.339,-.4308,1.8416;1.8913,-.0796,1.1175;-1.5395,.3495,-1.5929;-1.3416,1.2757,-1.8673;2.3955,.5553,-.5739;3.2582,.6122,-1.0016;1.867,-.1066,-1.0829;-2.0065,-2.1966,1.8819;-1.1672,-2.5369,1.5054;-1.9441,-2.3729,2.8288;-1.2912,.4404,1.206;-1.4156,.3935,.2352;-1.6213,-.424,1.5298; Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] 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 0 143.9946 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7146,-1.2797,-1.7098;-.1087,-.7484,-1.7234;.6088,-1.8831,-.9482;.4564,-.0429,1.6643;.8989,-2.011,1.1839;-2.376,.1139,-2.0126;.6714,2.5813,.265;1.34,1.9364,-.0483;-.7232,2.9165,-2.0801;-1.4249,3.568,-1.9596;.0505,2.0412,.7772;-.2249,2.9093,-1.2294;.457,-2.7536,.7057;.9854,-3.5417,.8818;1.339,-.4308,1.8416;1.8913,-.0796,1.1175;-1.5395,.3495,-1.5929;-1.3416,1.2757,-1.8673;2.3955,.5553,-.5739;3.2582,.6122,-1.0016;1.867,-.1066,-1.0829;-2.0065,-2.1966,1.8819;-1.1672,-2.5369,1.5054;-1.9441,-2.3729,2.8288;-1.2912,.4404,1.206;-1.4156,.3935,.2352;-1.6213,-.424,1.5298; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/C #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 9Agua-solo CONF76 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 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 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 607.3267582116 27 27 27 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) -0.0264072358 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.979967 0.000000 0.977455 1.550258 0.000000 3.602872 3.506161 3.199114 0.000000 2.990392 3.325909 2.155530 2.073588 0.000000 3.403755 2.442875 3.745643 4.643891 5.045505 0.000000 4.336885 3.955874 4.626689 2.981720 4.688809 4.534479 0.000000 3.673580 3.480404 3.991657 2.762513 4.158720 4.581321 0.980289 0.000000 4.451074 3.733111 5.107966 4.916276 6.129003 3.254280 2.748968 3.057090 0.000000 5.304727 4.518819 5.905398 5.450767 6.812277 3.583049 3.212026 3.736325 0.965077 0.000000 4.201722 3.749679 4.323053 2.301167 4.159989 4.169506 0.969276 1.534645 3.086858 3.463816 0.000000 4.319879 3.692783 4.872540 4.189676 5.594332 3.613142 1.773192 2.188746 0.985937 1.551473 2.203588 0.000000 2.841391 3.200174 1.875125 2.875147 0.987631 4.861783 5.357313 4.831608 6.426731 7.113938 4.812528 6.023142 0.000000 3.450586 3.973226 2.498317 3.624026 1.562650 5.748013 6.161965 5.567828 7.307539 8.026926 5.661628 6.894780 0.965091 0.000000 3.704500 3.860851 3.228850 0.980278 1.767285 5.380756 3.464694 3.029119 5.553114 6.170858 2.983997 4.799345 2.731969 3.274759 0.000000 3.289177 3.538116 3.027316 1.536036 2.172480 5.295724 3.048807 2.393194 5.102657 5.811317 2.828842 4.349744 3.062224 3.586429 0.976103 0.000000 2.783752 1.808243 3.164767 3.840179 4.385055 0.964998 3.649756 3.632632 2.737292 3.241341 3.317731 2.900516 4.347303 5.257505 4.548756 4.393356 0.000000 3.283737 2.374406 3.824528 4.176544 5.013185 1.562302 3.209880 3.307040 1.766267 2.295680 3.084989 2.079100 5.107878 6.014987 4.884070 4.604123 0.986035 0.000000 2.735481 3.048322 3.046031 3.021228 3.451937 5.003183 2.789440 1.816041 4.191709 5.058898 3.087495 3.583006 4.042797 4.570889 2.814904 1.875719 4.070086 4.019719 0.000000 3.248151 3.702476 3.639864 3.922509 4.150164 5.745784 3.488947 2.518280 4.724875 5.620131 3.936388 4.178589 4.700010 5.095834 3.585390 2.614847 4.841158 4.727344 0.964497 0.000000 1.759825 2.173820 2.181050 3.088794 3.114824 4.349193 3.235871 2.349934 4.103979 5.010799 3.372317 3.673346 3.491912 4.054233 2.989425 2.200698 3.474557 3.580666 0.988214 1.568057 0.000000 4.598463 4.324007 3.866198 3.278910 2.993763 4.543363 5.710839 5.657441 6.594543 6.951769 4.838481 6.239006 2.786081 3.429412 3.783095 4.500991 4.333083 5.153245 5.742996 6.627261 5.306755 0.000000 3.931883 3.839816 3.098686 2.980107 2.156072 4.567702 5.578051 5.358233 6.541559 7.024452 4.792933 6.166728 1.823326 2.456100 3.290857 3.942522 4.250855 5.093284 5.155442 5.982137 4.670302 0.980748 0.000000 5.372437 5.170087 4.585073 3.542175 3.304426 5.459768 6.160955 6.134567 7.318782 7.648049 5.260391 6.879402 3.227665 3.706660 3.940169 4.785213 5.208325 5.977318 6.243826 7.116623 5.912817 0.965129 1.543316 0.000000 3.935024 3.375368 3.694531 1.870213 3.287316 3.412119 3.052970 3.276376 4.153549 4.452096 2.132290 3.628202 3.675360 4.598442 2.842733 3.225979 2.811419 3.185215 4.095573 5.059653 3.938597 2.814690 2.994901 3.312733 0.000000 3.334776 2.616891 3.268290 2.395189 3.469642 2.460284 3.023706 3.170872 3.493626 3.859416 2.271150 3.145208 3.692169 4.654988 3.293622 3.455166 1.832882 2.281318 3.899470 4.839615 3.572521 3.125623 3.203479 3.828657 0.979858 0.000000 4.084627 3.602307 3.639085 2.116587 2.998228 3.661628 3.985975 4.102610 4.999698 5.305794 3.072257 4.546930 3.228828 4.115210 2.976671 3.553473 3.218197 3.808926 4.638956 5.593844 4.369786 1.847831 2.161255 2.364201 0.980340 1.544887 0.000000 H18O9 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 0 143.9946 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1649,.8156,2.0916;.2393,-.0472,1.8624;-1.0812,.7579,1.7564;-.8771,.4603,-1.4223;-2.2759,1.0572,-.0127;.9709,-2.3756,1.7571;2.0998,.4669,-1.5906;1.7578,1.1845,-1.0169;3.5068,-.9499,.2988;3.9523,-1.7009,-.1121;1.3319,-.1093,-1.724;3.0935,-.4525,-.4454;-2.6909,.6754,.7982;-3.4183,1.2646,1.0331;-1.24,1.3708,-1.4097;-.5278,1.8937,-.9947;1.0108,-1.5604,1.2422;1.956,-1.4364,.9901;.9243,2.346,.103;1.2529,3.2014,.4039;.5881,1.8715,.902;-2.9926,-1.8244,-.3945;-3.0307,-.9608,.0689;-3.6294,-1.7483,-1.1157;-.3458,-1.3201,-1.2085;.109,-1.4404,-.349;-1.2729,-1.5807,-1.0252; 0.9308381 0.5673289 0.5158603 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= 306 RedAO= T EigKep= 2.32D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.326093694167 -688.326093694 1 6.859538188874e+02 -2.841875907252e+03 8.602858893580e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 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. PT64.200S Sat Oct 1 20:45:18 2022 -19.12968 -19.12958 -19.12770 -19.12409 -19.12375 -19.12158 -19.11636 -19.11448 -19.11438 -1.02876 -1.02268 -1.01839 -1.01298 -1.01006 -1.00590 -1.00109 -0.99539 -0.99184 -0.54570 -0.54285 -0.54068 -0.53402 -0.52956 -0.52571 -0.52534 -0.52294 -0.51178 -0.44041 -0.43356 -0.41722 -0.40586 -0.39908 -0.39244 -0.39006 -0.38754 -0.36927 -0.33073 -0.32896 -0.32787 -0.32608 -0.32321 -0.32084 -0.31790 -0.31655 -0.31329 0.00458 0.03535 0.04602 0.05775 0.07098 0.07908 0.09253 0.10444 0.10642 0.11790 0.12625 0.13222 0.13970 0.14184 0.15284 0.15880 0.15908 0.16343 0.17187 0.18029 0.18689 0.19227 0.19571 0.20047 0.21308 0.22064 0.22437 0.22733 0.23127 0.23929 0.24803 0.25047 0.25816 0.26329 0.26379 0.27054 0.27564 0.27822 0.28121 0.28508 0.28988 0.29179 0.29658 0.32873 0.33511 0.34705 0.38340 0.41484 0.42276 0.44493 0.45635 0.46972 0.47325 0.51067 0.51635 0.51972 0.53498 0.54219 0.54955 0.56230 0.56305 0.57415 0.58774 0.59463 0.59785 0.61633 0.62174 0.64165 0.65196 0.65879 0.67470 0.69563 0.92701 0.93971 0.95219 0.95651 0.96540 0.98504 0.98917 0.99440 1.00686 1.02368 1.03330 1.04417 1.04831 1.06106 1.06238 1.06696 1.06962 1.07548 1.09075 1.09212 1.10016 1.11010 1.11967 1.12001 1.13757 1.15911 1.16619 1.22582 1.22906 1.23878 1.26755 1.27145 1.29059 1.29836 1.30955 1.32094 1.32452 1.33480 1.34992 1.35760 1.38028 1.39510 1.40384 1.41488 1.43426 1.43471 1.44431 1.45927 1.47382 1.48919 1.52106 1.54163 1.55193 1.55869 1.58741 1.59938 1.60401 1.62358 1.63611 1.65178 1.67463 1.68397 1.70959 1.71261 1.73034 1.75336 1.76105 1.78377 1.78897 1.80582 1.84418 1.86108 2.02435 2.02684 2.03946 2.05594 2.05993 2.12156 2.20644 2.23374 2.25187 2.30133 2.30670 2.33073 2.34257 2.35383 2.39047 2.40629 2.44159 2.46363 2.51349 2.56540 2.57096 2.57552 2.59674 2.67085 2.68521 2.68779 2.70338 2.71663 2.72329 2.75282 2.76563 2.78526 2.79852 2.82431 2.84985 2.87804 3.06490 3.07175 3.08596 3.09140 3.09686 3.10410 3.11490 3.11789 3.12166 3.13115 3.14321 3.14524 3.15325 3.15880 3.16474 3.18293 3.20235 3.20823 3.28905 3.30631 3.30945 3.31817 3.32692 3.34033 3.34835 3.36564 3.39126 3.69323 3.70111 3.70654 3.71509 3.72317 3.73268 3.73871 3.74413 3.77153 3.90051 3.90692 3.91238 3.92420 3.93065 3.93551 3.94690 3.96161 4.00863 4.99939 5.00624 5.01226 5.01555 5.02588 5.04413 5.05974 5.06834 5.08588 5.34406 5.37418 5.39165 5.42577 5.43502 5.44774 5.45916 5.49519 5.54069 5.64127 5.65233 5.65979 5.66610 5.67475 5.68594 5.71754 5.76958 5.78153 49.86819 49.87396 49.89822 49.91064 49.92597 49.93255 49.94000 49.94845 49.98098 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 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 -0.736663 0.382840 0.371712 0.339602 0.395684 0.347246 -0.696424 0.382733 -0.740529 0.319148 0.327637 0.410194 -0.741576 0.340923 -0.703302 0.360670 -0.760993 0.416352 -0.771885 0.359263 0.394520 -0.726568 0.399044 0.316688 -0.786367 0.381384 0.418665 -0.00000 -2.2455 -0.3382 1.8733 2.9438 -50.8669 -49.6551 -75.6015 -11.2255 1.9560 2.0599 7.8409 9.0528 -16.8937 -11.2255 1.9560 2.0599 -78.6994 27.5038 4.2363 42.0623 -9.3763 -9.8034 -13.4069 -26.0018 26.9465 -14.4738 -1319.1946 -618.0225 -688.3021 -166.5480 -7.4121 -43.5066 -3.5308 26.3897 -17.7241 -299.4247 -362.3247 -218.8737 97.1257 17.5395 2.5256 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON LAMSABHI 01-Oct-2022 0 Wavefunction 9Agua-solo CONF76 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3260937 RMSD=1.752e-09 Dipole=-0.2226677,-1.1234388,-0.1723093 Quadrupole=5.4343846,0.8947877,-6.3291724,-8.3942029,2.3088385,-9.0356966 PG=C01 [X(H18O9)] 0 0.7146272642 -1.2796692932 -1.7098265682 0 -0.1087280842 -0.7484089675 -1.7233857946 0 0.6088028872 -1.8830980695 -0.9481883225 0 0.4563546393 -0.0429367191 1.6642621396 0 0.8988609843 -2.0109848865 1.183904648 0 -2.3759783874 0.1139090376 -2.0125583486 0 0.6713884523 2.5812660956 0.2649848296 0 1.3399942373 1.9364340052 -0.0482646911 0 -0.7232496508 2.9164553506 -2.0801069387 0 -1.4249057538 3.5680227341 -1.9596437639 0 0.0504875511 2.0412159455 0.7771607724 0 -0.2249239747 2.9093396112 -1.2294055442 0 0.456967558 -2.7535826278 0.7056844719 0 0.9854145047 -3.5417047255 0.8817779938 0 1.3389875855 -0.4308047492 1.8416407077 0 1.8913239073 -0.0795918305 1.1175193589 0 -1.5395482913 0.3495340603 -1.5929314933 0 -1.3416192758 1.2757135136 -1.8673054144 0 2.3955366218 0.5553068347 -0.5739284493 0 3.2581702823 0.6122205464 -1.001572425 0 1.8669619726 -0.1066199671 -1.0828777081 0 -2.0064646886 -2.1966291013 1.8819280439 0 -1.167224621 -2.5368878066 1.5054089003 0 -1.9441400584 -2.3728545263 2.8287830315 0 -1.2912354067 0.440430412 1.2060244276 0 -1.4156252698 0.3935076203 0.2352277605 0 -1.6213009089 -0.4240132734 1.5298445439 Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7146,-1.2797,-1.7098;-.1087,-.7484,-1.7234;.6088,-1.8831,-.9482;.4564,-.0429,1.6643;.8989,-2.011,1.1839;-2.376,.1139,-2.0126;.6714,2.5813,.265;1.34,1.9364,-.0483;-.7232,2.9165,-2.0801;-1.4249,3.568,-1.9596;.0505,2.0412,.7772;-.2249,2.9093,-1.2294;.457,-2.7536,.7057;.9854,-3.5417,.8818;1.339,-.4308,1.8416;1.8913,-.0796,1.1175;-1.5395,.3495,-1.5929;-1.3416,1.2757,-1.8673;2.3955,.5553,-.5739;3.2582,.6122,-1.0016;1.867,-.1066,-1.0829;-2.0065,-2.1966,1.8819;-1.1672,-2.5369,1.5054;-1.9441,-2.3729,2.8288;-1.2912,.4404,1.206;-1.4156,.3935,.2352;-1.6213,-.424,1.5298; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/C #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=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 9Agua-solo CONF76 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 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 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 607.3267582116 27 27 27 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) -0.0264072358 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.979967 0.000000 0.977455 1.550258 0.000000 3.602872 3.506161 3.199114 0.000000 2.990392 3.325909 2.155530 2.073588 0.000000 3.403755 2.442875 3.745643 4.643891 5.045505 0.000000 4.336885 3.955874 4.626689 2.981720 4.688809 4.534479 0.000000 3.673580 3.480404 3.991657 2.762513 4.158720 4.581321 0.980289 0.000000 4.451074 3.733111 5.107966 4.916276 6.129003 3.254280 2.748968 3.057090 0.000000 5.304727 4.518819 5.905398 5.450767 6.812277 3.583049 3.212026 3.736325 0.965077 0.000000 4.201722 3.749679 4.323053 2.301167 4.159989 4.169506 0.969276 1.534645 3.086858 3.463816 0.000000 4.319879 3.692783 4.872540 4.189676 5.594332 3.613142 1.773192 2.188746 0.985937 1.551473 2.203588 0.000000 2.841391 3.200174 1.875125 2.875147 0.987631 4.861783 5.357313 4.831608 6.426731 7.113938 4.812528 6.023142 0.000000 3.450586 3.973226 2.498317 3.624026 1.562650 5.748013 6.161965 5.567828 7.307539 8.026926 5.661628 6.894780 0.965091 0.000000 3.704500 3.860851 3.228850 0.980278 1.767285 5.380756 3.464694 3.029119 5.553114 6.170858 2.983997 4.799345 2.731969 3.274759 0.000000 3.289177 3.538116 3.027316 1.536036 2.172480 5.295724 3.048807 2.393194 5.102657 5.811317 2.828842 4.349744 3.062224 3.586429 0.976103 0.000000 2.783752 1.808243 3.164767 3.840179 4.385055 0.964998 3.649756 3.632632 2.737292 3.241341 3.317731 2.900516 4.347303 5.257505 4.548756 4.393356 0.000000 3.283737 2.374406 3.824528 4.176544 5.013185 1.562302 3.209880 3.307040 1.766267 2.295680 3.084989 2.079100 5.107878 6.014987 4.884070 4.604123 0.986035 0.000000 2.735481 3.048322 3.046031 3.021228 3.451937 5.003183 2.789440 1.816041 4.191709 5.058898 3.087495 3.583006 4.042797 4.570889 2.814904 1.875719 4.070086 4.019719 0.000000 3.248151 3.702476 3.639864 3.922509 4.150164 5.745784 3.488947 2.518280 4.724875 5.620131 3.936388 4.178589 4.700010 5.095834 3.585390 2.614847 4.841158 4.727344 0.964497 0.000000 1.759825 2.173820 2.181050 3.088794 3.114824 4.349193 3.235871 2.349934 4.103979 5.010799 3.372317 3.673346 3.491912 4.054233 2.989425 2.200698 3.474557 3.580666 0.988214 1.568057 0.000000 4.598463 4.324007 3.866198 3.278910 2.993763 4.543363 5.710839 5.657441 6.594543 6.951769 4.838481 6.239006 2.786081 3.429412 3.783095 4.500991 4.333083 5.153245 5.742996 6.627261 5.306755 0.000000 3.931883 3.839816 3.098686 2.980107 2.156072 4.567702 5.578051 5.358233 6.541559 7.024452 4.792933 6.166728 1.823326 2.456100 3.290857 3.942522 4.250855 5.093284 5.155442 5.982137 4.670302 0.980748 0.000000 5.372437 5.170087 4.585073 3.542175 3.304426 5.459768 6.160955 6.134567 7.318782 7.648049 5.260391 6.879402 3.227665 3.706660 3.940169 4.785213 5.208325 5.977318 6.243826 7.116623 5.912817 0.965129 1.543316 0.000000 3.935024 3.375368 3.694531 1.870213 3.287316 3.412119 3.052970 3.276376 4.153549 4.452096 2.132290 3.628202 3.675360 4.598442 2.842733 3.225979 2.811419 3.185215 4.095573 5.059653 3.938597 2.814690 2.994901 3.312733 0.000000 3.334776 2.616891 3.268290 2.395189 3.469642 2.460284 3.023706 3.170872 3.493626 3.859416 2.271150 3.145208 3.692169 4.654988 3.293622 3.455166 1.832882 2.281318 3.899470 4.839615 3.572521 3.125623 3.203479 3.828657 0.979858 0.000000 4.084627 3.602307 3.639085 2.116587 2.998228 3.661628 3.985975 4.102610 4.999698 5.305794 3.072257 4.546930 3.228828 4.115210 2.976671 3.553473 3.218197 3.808926 4.638956 5.593844 4.369786 1.847831 2.161255 2.364201 0.980340 1.544887 0.000000 H18O9 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 0 143.9946 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1649,.8156,2.0916;.2393,-.0472,1.8624;-1.0812,.7579,1.7564;-.8771,.4603,-1.4223;-2.2759,1.0572,-.0127;.9709,-2.3756,1.7571;2.0998,.4669,-1.5906;1.7578,1.1845,-1.0169;3.5068,-.9499,.2988;3.9523,-1.7009,-.1121;1.3319,-.1093,-1.724;3.0935,-.4525,-.4454;-2.6909,.6754,.7982;-3.4183,1.2646,1.0331;-1.24,1.3708,-1.4097;-.5278,1.8937,-.9947;1.0108,-1.5604,1.2422;1.956,-1.4364,.9901;.9243,2.346,.103;1.2529,3.2014,.4039;.5881,1.8715,.902;-2.9926,-1.8244,-.3945;-3.0307,-.9608,.0689;-3.6294,-1.7483,-1.1157;-.3458,-1.3201,-1.2085;.109,-1.4404,-.349;-1.2729,-1.5807,-1.0252; 0.9308381 0.5673289 0.5158603 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= 306 RedAO= T EigKep= 2.32D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.326093694167 -688.326093694 1 6.859538188874e+02 -2.841875907252e+03 8.602858893580e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 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. 1 Singlet-A 7.7585 159.80 0.0229 0.000 45 46 0.68688 -688.040974402 2 Singlet-A 7.8562 157.82 0.0226 0.000 44 46 0.67348 3 Singlet-A 7.9010 156.92 0.0378 0.000 43 46 0.68055 4 Singlet-A 7.9896 155.18 0.0108 0.000 41 46 0.13088 41 47 0.10104 42 46 0.65151 5 Singlet-A 8.0552 153.92 0.1816 0.000 41 46 0.63653 41 47 -0.12412 42 46 -0.13889 42 47 0.12220 6 Singlet-A 8.1093 152.89 0.0502 0.000 38 46 -0.10480 39 46 -0.28030 40 46 0.59354 41 47 -0.10438 7 Singlet-A 8.1394 152.33 0.0394 0.000 39 46 0.59390 39 47 -0.12065 40 46 0.29145 8 Singlet-A 8.1778 151.61 0.0944 0.000 38 46 0.65653 38 48 0.14453 9 Singlet-A 8.2210 150.81 0.1511 0.000 37 46 0.66038 10 Singlet-A 8.7284 142.05 0.0022 0.000 41 46 -0.10362 44 47 0.10427 45 47 0.66130 11 Singlet-A 8.8464 140.15 0.0104 0.000 41 47 0.25126 42 46 -0.18146 42 47 0.11419 42 48 -0.10998 42 50 0.10714 43 47 0.41033 44 47 -0.36115 45 47 0.11746 12 Singlet-A 8.8691 139.79 0.0038 0.000 41 47 0.18652 43 47 0.33600 44 47 0.54776 13 Singlet-A 8.8869 139.51 0.0339 0.000 40 47 -0.15484 41 46 -0.19270 41 47 -0.23702 41 48 -0.11698 42 47 0.51269 43 47 0.10159 44 47 0.13125 45 47 -0.13005 14 Singlet-A 8.9386 138.71 0.0100 0.000 40 46 0.13011 41 47 0.41919 42 47 0.26749 43 47 -0.37144 44 48 0.10086 45 48 -0.16152 15 Singlet-A 9.0114 137.59 0.0077 0.000 38 48 -0.12823 41 47 0.13756 43 48 0.14415 44 48 -0.16697 45 48 0.57811 16 Singlet-A 9.0503 136.99 0.0159 0.000 37 47 0.10766 38 47 0.13301 39 46 0.16375 39 47 0.42983 39 50 -0.11004 40 47 -0.17269 41 47 0.13154 44 48 0.32001 45 48 0.17763 17 Singlet-A 9.0647 136.78 0.0384 0.000 37 47 0.14721 38 46 -0.12044 38 48 0.15274 39 47 -0.29064 40 47 0.20544 41 48 0.13750 43 47 0.10602 43 48 -0.10449 44 48 0.42739 45 48 0.16474 18 Singlet-A 9.0771 136.59 0.0328 0.000 38 48 -0.13982 39 47 0.17561 40 47 0.36414 42 47 0.14977 43 48 0.43381 44 48 0.17828 45 48 -0.11077 19 Singlet-A 9.0900 136.40 0.0167 0.000 38 47 0.16880 39 47 0.19352 40 47 0.38288 42 47 0.13728 42 48 0.13251 43 48 -0.34398 44 48 -0.23759 20 Singlet-A 9.1422 135.62 0.0104 0.000 37 46 -0.14677 37 47 0.53055 37 48 -0.21259 38 48 -0.12232 39 48 0.12559 42 48 0.14547 44 48 -0.12174 45 48 -0.13588 PT2795.700S Sat Oct 1 20:51:12 2022 -19.12968 -19.12958 -19.12770 -19.12409 -19.12375 -19.12158 -19.11636 -19.11448 -19.11438 -1.02876 -1.02268 -1.01839 -1.01298 -1.01006 -1.00590 -1.00109 -0.99539 -0.99184 -0.54570 -0.54285 -0.54068 -0.53402 -0.52956 -0.52571 -0.52534 -0.52294 -0.51178 -0.44041 -0.43356 -0.41722 -0.40586 -0.39908 -0.39244 -0.39006 -0.38754 -0.36927 -0.33073 -0.32896 -0.32787 -0.32608 -0.32321 -0.32084 -0.31790 -0.31655 -0.31329 0.00458 0.03535 0.04602 0.05775 0.07098 0.07908 0.09253 0.10444 0.10642 0.11790 0.12625 0.13222 0.13970 0.14184 0.15284 0.15880 0.15908 0.16343 0.17187 0.18029 0.18689 0.19227 0.19571 0.20047 0.21308 0.22064 0.22437 0.22733 0.23127 0.23929 0.24803 0.25047 0.25816 0.26329 0.26379 0.27054 0.27564 0.27822 0.28121 0.28508 0.28988 0.29179 0.29658 0.32873 0.33511 0.34705 0.38340 0.41484 0.42276 0.44493 0.45635 0.46972 0.47325 0.51067 0.51635 0.51972 0.53498 0.54219 0.54955 0.56230 0.56305 0.57415 0.58774 0.59463 0.59785 0.61633 0.62174 0.64165 0.65196 0.65879 0.67470 0.69563 0.92701 0.93971 0.95219 0.95651 0.96540 0.98504 0.98917 0.99440 1.00686 1.02368 1.03330 1.04417 1.04831 1.06106 1.06238 1.06696 1.06962 1.07548 1.09075 1.09212 1.10016 1.11010 1.11967 1.12001 1.13757 1.15911 1.16619 1.22582 1.22906 1.23878 1.26755 1.27145 1.29059 1.29836 1.30955 1.32094 1.32452 1.33480 1.34992 1.35760 1.38028 1.39510 1.40384 1.41488 1.43426 1.43471 1.44431 1.45927 1.47382 1.48919 1.52106 1.54163 1.55193 1.55869 1.58741 1.59938 1.60401 1.62358 1.63611 1.65178 1.67463 1.68397 1.70959 1.71261 1.73034 1.75336 1.76105 1.78377 1.78897 1.80582 1.84418 1.86108 2.02435 2.02684 2.03946 2.05594 2.05993 2.12156 2.20644 2.23374 2.25187 2.30133 2.30670 2.33073 2.34257 2.35383 2.39047 2.40629 2.44159 2.46363 2.51349 2.56540 2.57096 2.57552 2.59674 2.67085 2.68521 2.68779 2.70338 2.71663 2.72329 2.75282 2.76563 2.78526 2.79852 2.82431 2.84985 2.87804 3.06490 3.07175 3.08596 3.09140 3.09686 3.10410 3.11490 3.11789 3.12166 3.13115 3.14321 3.14524 3.15325 3.15880 3.16474 3.18293 3.20235 3.20823 3.28905 3.30631 3.30945 3.31817 3.32692 3.34033 3.34835 3.36564 3.39126 3.69323 3.70111 3.70654 3.71509 3.72317 3.73268 3.73871 3.74413 3.77153 3.90051 3.90692 3.91238 3.92420 3.93065 3.93551 3.94690 3.96161 4.00863 4.99939 5.00624 5.01226 5.01555 5.02588 5.04413 5.05974 5.06834 5.08588 5.34406 5.37418 5.39165 5.42577 5.43502 5.44774 5.45916 5.49519 5.54069 5.64127 5.65233 5.65979 5.66610 5.67475 5.68594 5.71754 5.76958 5.78153 49.86819 49.87396 49.89822 49.91064 49.92597 49.93255 49.94000 49.94845 49.98098 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 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 -0.736663 0.382840 0.371712 0.339602 0.395684 0.347246 -0.696424 0.382733 -0.740529 0.319148 0.327637 0.410194 -0.741576 0.340923 -0.703302 0.360670 -0.760993 0.416352 -0.771885 0.359263 0.394520 -0.726568 0.399044 0.316688 -0.786367 0.381384 0.418665 -0.00000 -2.2455 -0.3382 1.8733 2.9438 -50.8669 -49.6551 -75.6015 -11.2255 1.9560 2.0599 7.8409 9.0528 -16.8937 -11.2255 1.9560 2.0599 -78.6994 27.5038 4.2363 42.0623 -9.3763 -9.8034 -13.4069 -26.0018 26.9465 -14.4738 -1319.1946 -618.0225 -688.3021 -166.5480 -7.4121 -43.5066 -3.5308 26.3897 -17.7241 -299.4247 -362.3247 -218.8737 97.1257 17.5395 2.5256 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON LAMSABHI 01-Oct-2022 0 Electronic spectrum 9Agua-solo CONF76 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3260937 RMSD=1.752e-09 PG=C01 [X(H18O9)] 0 0.7146272642 -1.2796692932 -1.7098265682 0 -0.1087280842 -0.7484089675 -1.7233857946 0 0.6088028872 -1.8830980695 -0.9481883225 0 0.4563546393 -0.0429367191 1.6642621396 0 0.8988609843 -2.0109848865 1.183904648 0 -2.3759783874 0.1139090376 -2.0125583486 0 0.6713884523 2.5812660956 0.2649848296 0 1.3399942373 1.9364340052 -0.0482646911 0 -0.7232496508 2.9164553506 -2.0801069387 0 -1.4249057538 3.5680227341 -1.9596437639 0 0.0504875511 2.0412159455 0.7771607724 0 -0.2249239747 2.9093396112 -1.2294055442 0 0.456967558 -2.7535826278 0.7056844719 0 0.9854145047 -3.5417047255 0.8817779938 0 1.3389875855 -0.4308047492 1.8416407077 0 1.8913239073 -0.0795918305 1.1175193589 0 -1.5395482913 0.3495340603 -1.5929314933 0 -1.3416192758 1.2757135136 -1.8673054144 0 2.3955366218 0.5553068347 -0.5739284493 0 3.2581702823 0.6122205464 -1.001572425 0 1.8669619726 -0.1066199671 -1.0828777081 0 -2.0064646886 -2.1966291013 1.8819280439 0 -1.167224621 -2.5368878066 1.5054089003 0 -1.9441400584 -2.3728545263 2.8287830315 0 -1.2912354067 0.440430412 1.2060244276 0 -1.4156252698 0.3935076203 0.2352277605 0 -1.6213009089 -0.4240132734 1.5298445439 Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] 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 0 143.9946 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7146,-1.2797,-1.7098;-.1087,-.7484,-1.7234;.6088,-1.8831,-.9482;.4564,-.0429,1.6643;.8989,-2.011,1.1839;-2.376,.1139,-2.0126;.6714,2.5813,.265;1.34,1.9364,-.0483;-.7232,2.9165,-2.0801;-1.4249,3.568,-1.9596;.0505,2.0412,.7772;-.2249,2.9093,-1.2294;.457,-2.7536,.7057;.9854,-3.5417,.8818;1.339,-.4308,1.8416;1.8913,-.0796,1.1175;-1.5395,.3495,-1.5929;-1.3416,1.2757,-1.8673;2.3955,.5553,-.5739;3.2582,.6122,-1.0016;1.867,-.1066,-1.0829;-2.0065,-2.1966,1.8819;-1.1672,-2.5369,1.5054;-1.9441,-2.3729,2.8288;-1.2912,.4404,1.206;-1.4156,.3935,.2352;-1.6213,-.424,1.5298; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/C #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 9Agua-solo CONF76 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 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 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 567 A 513 A 513 720 567 45 45 607.3267582116 27 27 27 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) -0.0264072358 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.979967 0.000000 0.977455 1.550258 0.000000 3.602872 3.506161 3.199114 0.000000 2.990392 3.325909 2.155530 2.073588 0.000000 3.403755 2.442875 3.745643 4.643891 5.045505 0.000000 4.336885 3.955874 4.626689 2.981720 4.688809 4.534479 0.000000 3.673580 3.480404 3.991657 2.762513 4.158720 4.581321 0.980289 0.000000 4.451074 3.733111 5.107966 4.916276 6.129003 3.254280 2.748968 3.057090 0.000000 5.304727 4.518819 5.905398 5.450767 6.812277 3.583049 3.212026 3.736325 0.965077 0.000000 4.201722 3.749679 4.323053 2.301167 4.159989 4.169506 0.969276 1.534645 3.086858 3.463816 0.000000 4.319879 3.692783 4.872540 4.189676 5.594332 3.613142 1.773192 2.188746 0.985937 1.551473 2.203588 0.000000 2.841391 3.200174 1.875125 2.875147 0.987631 4.861783 5.357313 4.831608 6.426731 7.113938 4.812528 6.023142 0.000000 3.450586 3.973226 2.498317 3.624026 1.562650 5.748013 6.161965 5.567828 7.307539 8.026926 5.661628 6.894780 0.965091 0.000000 3.704500 3.860851 3.228850 0.980278 1.767285 5.380756 3.464694 3.029119 5.553114 6.170858 2.983997 4.799345 2.731969 3.274759 0.000000 3.289177 3.538116 3.027316 1.536036 2.172480 5.295724 3.048807 2.393194 5.102657 5.811317 2.828842 4.349744 3.062224 3.586429 0.976103 0.000000 2.783752 1.808243 3.164767 3.840179 4.385055 0.964998 3.649756 3.632632 2.737292 3.241341 3.317731 2.900516 4.347303 5.257505 4.548756 4.393356 0.000000 3.283737 2.374406 3.824528 4.176544 5.013185 1.562302 3.209880 3.307040 1.766267 2.295680 3.084989 2.079100 5.107878 6.014987 4.884070 4.604123 0.986035 0.000000 2.735481 3.048322 3.046031 3.021228 3.451937 5.003183 2.789440 1.816041 4.191709 5.058898 3.087495 3.583006 4.042797 4.570889 2.814904 1.875719 4.070086 4.019719 0.000000 3.248151 3.702476 3.639864 3.922509 4.150164 5.745784 3.488947 2.518280 4.724875 5.620131 3.936388 4.178589 4.700010 5.095834 3.585390 2.614847 4.841158 4.727344 0.964497 0.000000 1.759825 2.173820 2.181050 3.088794 3.114824 4.349193 3.235871 2.349934 4.103979 5.010799 3.372317 3.673346 3.491912 4.054233 2.989425 2.200698 3.474557 3.580666 0.988214 1.568057 0.000000 4.598463 4.324007 3.866198 3.278910 2.993763 4.543363 5.710839 5.657441 6.594543 6.951769 4.838481 6.239006 2.786081 3.429412 3.783095 4.500991 4.333083 5.153245 5.742996 6.627261 5.306755 0.000000 3.931883 3.839816 3.098686 2.980107 2.156072 4.567702 5.578051 5.358233 6.541559 7.024452 4.792933 6.166728 1.823326 2.456100 3.290857 3.942522 4.250855 5.093284 5.155442 5.982137 4.670302 0.980748 0.000000 5.372437 5.170087 4.585073 3.542175 3.304426 5.459768 6.160955 6.134567 7.318782 7.648049 5.260391 6.879402 3.227665 3.706660 3.940169 4.785213 5.208325 5.977318 6.243826 7.116623 5.912817 0.965129 1.543316 0.000000 3.935024 3.375368 3.694531 1.870213 3.287316 3.412119 3.052970 3.276376 4.153549 4.452096 2.132290 3.628202 3.675360 4.598442 2.842733 3.225979 2.811419 3.185215 4.095573 5.059653 3.938597 2.814690 2.994901 3.312733 0.000000 3.334776 2.616891 3.268290 2.395189 3.469642 2.460284 3.023706 3.170872 3.493626 3.859416 2.271150 3.145208 3.692169 4.654988 3.293622 3.455166 1.832882 2.281318 3.899470 4.839615 3.572521 3.125623 3.203479 3.828657 0.979858 0.000000 4.084627 3.602307 3.639085 2.116587 2.998228 3.661628 3.985975 4.102610 4.999698 5.305794 3.072257 4.546930 3.228828 4.115210 2.976671 3.553473 3.218197 3.808926 4.638956 5.593844 4.369786 1.847831 2.161255 2.364201 0.980340 1.544887 0.000000 H18O9 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 0 143.9946 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1649,.8156,2.0916;.2393,-.0472,1.8624;-1.0812,.7579,1.7564;-.8771,.4603,-1.4223;-2.2759,1.0572,-.0127;.9709,-2.3756,1.7571;2.0998,.4669,-1.5906;1.7578,1.1845,-1.0169;3.5068,-.9499,.2988;3.9523,-1.7009,-.1121;1.3319,-.1093,-1.724;3.0935,-.4525,-.4454;-2.6909,.6754,.7982;-3.4183,1.2646,1.0331;-1.24,1.3708,-1.4097;-.5278,1.8937,-.9947;1.0108,-1.5604,1.2422;1.956,-1.4364,.9901;.9243,2.346,.103;1.2529,3.2014,.4039;.5881,1.8715,.902;-2.9926,-1.8244,-.3945;-3.0307,-.9608,.0689;-3.6294,-1.7483,-1.1157;-.3458,-1.3201,-1.2085;.109,-1.4404,-.349;-1.2729,-1.5807,-1.0252; 0.9308381 0.5673289 0.5158603 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= 513 RedAO= T EigKep= 1.38D-04 NBF= 513 NBsUse= 513 1.00D-06 EigRej= -1.00D+00 NBFU= 513 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= 567 567 567 567 567 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.333154213412 -688.350559222062 -0.017405008650 -688.350637208900 -0.000077986839 -688.350651612214 -0.000014403314 -688.350659423348 -0.000007811134 -688.350659483594 -0.000000060246 -688.350659496883 -0.000000013289 -688.350659497244 -0.000000000361 -688.350659497 8 6.858921691026e+02 -2.842077185860e+03 8.605242519479e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323967576 LenY= 11323645520 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. PT943.200S Sat Oct 1 20:53:11 2022 -19.12934 -19.12912 -19.12738 -19.12390 -19.12353 -19.12149 -19.11614 -19.11441 -19.11410 -1.02773 -1.02163 -1.01746 -1.01194 -1.00893 -1.00473 -0.99996 -0.99435 -0.99070 -0.54455 -0.54171 -0.53957 -0.53289 -0.52843 -0.52458 -0.52417 -0.52185 -0.51059 -0.44048 -0.43358 -0.41734 -0.40602 -0.39918 -0.39269 -0.39013 -0.38772 -0.36951 -0.33098 -0.32918 -0.32798 -0.32635 -0.32346 -0.32106 -0.31815 -0.31673 -0.31346 0.00372 0.03386 0.04410 0.05638 0.06916 0.07748 0.09162 0.10305 0.10527 0.11663 0.12510 0.13144 0.13863 0.14059 0.15106 0.15674 0.15715 0.16185 0.16929 0.17693 0.18445 0.18935 0.19286 0.19787 0.21041 0.21580 0.21907 0.22243 0.22849 0.23342 0.24489 0.24715 0.25543 0.25849 0.26016 0.26691 0.27303 0.27502 0.27670 0.28219 0.28632 0.28979 0.29139 0.32111 0.32724 0.33519 0.37198 0.39424 0.40283 0.42021 0.43724 0.44641 0.45646 0.47769 0.49222 0.49750 0.50273 0.50684 0.51394 0.51614 0.52489 0.52927 0.54144 0.54405 0.55156 0.56406 0.56808 0.57340 0.58292 0.59698 0.60528 0.61254 0.62940 0.63986 0.65538 0.66511 0.67966 0.68377 0.69809 0.70452 0.71114 0.73509 0.73971 0.75072 0.76048 0.76784 0.77832 0.78495 0.79358 0.80668 0.81287 0.83464 0.84629 0.85473 0.85657 0.86497 0.86738 0.87447 0.87923 0.88995 0.89417 0.90194 0.91485 0.92168 0.92950 0.93397 0.94267 0.94404 0.95329 0.96145 0.96851 0.97933 0.99407 0.99707 1.00219 1.01001 1.02013 1.02189 1.02258 1.03169 1.04218 1.05035 1.06533 1.07089 1.08000 1.08590 1.09146 1.09638 1.09989 1.10717 1.11384 1.13301 1.14055 1.15303 1.16008 1.17412 1.18333 1.19367 1.19730 1.20959 1.22089 1.23206 1.23894 1.24221 1.26688 1.27596 1.28235 1.30097 1.30226 1.30602 1.32252 1.34322 1.34504 1.35503 1.36964 1.37746 1.38962 1.39781 1.40223 1.42749 1.44153 1.45024 1.46747 1.48945 1.50089 1.51460 1.52853 1.53603 1.53829 1.55382 1.55479 1.57721 1.58704 1.59725 1.60426 1.61251 1.61808 1.63763 1.66974 1.67782 1.70819 1.73267 1.74243 1.77823 1.78527 1.80310 1.83824 1.87361 1.87546 1.91316 1.95620 1.99278 2.01492 2.06517 2.08406 2.10573 2.13477 2.15205 2.19551 2.20907 2.23925 2.26819 2.28090 2.30139 2.31952 2.32227 2.34819 2.69161 2.70444 2.71981 2.73275 2.73674 2.75714 2.76173 2.77409 2.79538 2.82758 2.84541 2.86426 2.87467 2.88235 2.91982 2.95132 2.97809 3.02389 3.09735 3.12085 3.13850 3.14910 3.16313 3.19300 3.20073 3.21824 3.23652 3.24006 3.26287 3.26743 3.28231 3.29078 3.30801 3.31290 3.32036 3.34056 3.35152 3.37563 3.38101 3.38497 3.40195 3.42036 3.43022 3.43258 3.44489 3.45702 3.46476 3.47785 3.48592 3.50386 3.50839 3.51578 3.51723 3.52929 3.54067 3.55109 3.56218 3.58345 3.59827 3.61367 3.61944 3.63207 3.64518 3.77159 3.81553 3.83010 3.84411 3.86275 3.89655 3.90181 3.97444 4.01727 4.01811 4.03954 4.04591 4.05604 4.07579 4.11107 4.12135 4.14267 4.15171 4.15869 4.17703 4.17965 4.18809 4.20304 4.22082 4.23434 4.27186 4.28832 4.30096 4.32193 4.34340 4.37118 4.38433 4.39097 4.40361 4.44060 4.44939 4.63700 4.63860 4.64438 4.65037 4.65788 4.72341 4.72853 4.78144 4.79755 4.83954 4.84946 4.85797 4.87703 4.88371 4.89921 4.92318 4.94020 4.98874 5.01724 5.02763 5.02955 5.03308 5.04114 5.05635 5.11249 5.14456 5.16016 5.16864 5.17731 5.18482 5.19820 5.20898 5.21943 5.23634 5.25771 5.26683 5.27421 5.28540 5.28833 5.30024 5.31987 5.32636 5.32949 5.33924 5.34753 5.35787 5.37052 5.37683 5.37697 5.38571 5.38792 5.39517 5.41495 5.41945 5.43635 5.43704 5.45205 5.47068 5.48787 5.50336 5.50633 5.55505 5.56721 5.57860 5.58415 5.58779 5.59465 5.59836 5.60282 5.60939 5.62102 5.63060 5.63968 5.67906 5.69357 5.71072 5.71594 5.72362 5.73788 5.75826 5.78465 5.78780 5.79776 5.81127 5.86555 5.88512 5.89470 5.90792 5.93000 5.94548 6.93732 6.94219 6.95522 6.97224 6.97827 6.98861 7.00268 7.01517 7.02009 7.02919 7.03966 7.05058 7.06085 7.08390 7.11046 7.11946 7.12911 7.16750 14.35035 14.35983 14.36538 14.37026 14.37365 14.38132 14.38402 14.38675 14.39252 14.39453 14.39993 14.41204 14.41667 14.42176 14.42801 14.43797 14.44524 14.45560 14.46085 14.46684 14.47530 14.47861 14.48879 14.50054 14.51442 14.52872 14.53115 14.67099 14.67277 14.67852 14.68440 14.68890 14.69733 14.70561 14.71715 14.72113 15.05361 15.05980 15.06590 15.07130 15.07377 15.08244 15.08657 15.09009 15.13482 50.00719 50.01403 50.01744 50.02476 50.04417 50.05392 50.06762 50.08818 50.09249 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 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 -0.828641 0.430918 0.400634 0.407790 0.465091 0.300081 -0.741981 0.409258 -0.794175 0.288760 0.327722 0.487029 -0.753498 0.290983 -0.787373 0.358328 -0.743687 0.455945 -0.746836 0.317871 0.444130 -0.752243 0.453916 0.286833 -0.848753 0.428605 0.443292 -0.00000 -2.1134 -0.3253 1.8666 2.8384 -50.4740 -49.2350 -74.3817 -10.7353 1.9416 1.9760 7.5562 8.7952 -16.3514 -10.7353 1.9416 1.9760 -75.1295 26.8675 4.0037 40.5585 -8.9950 -9.0799 -12.9272 -25.1103 26.2672 -14.2180 -1316.6770 -613.8475 -678.7152 -163.2629 -6.1563 -39.2573 -4.4145 25.7664 -16.0320 -297.1312 -357.0131 -216.4025 94.0921 17.5981 2.1091 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON LAMSABHI 01-Oct-2022 0 Single Point 9Agua-solo CONF76 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3506595 RMSD=8.469e-09 Dipole=-0.2139656,-1.0781775,-0.196982 Quadrupole=5.2981875,0.8025423,-6.1007298,-8.0423039,2.1956436,-8.7483671 PG=C01 [X(H18O9)] 0 0.7146272642 -1.2796692932 -1.7098265682 0 -0.1087280842 -0.7484089675 -1.7233857946 0 0.6088028872 -1.8830980695 -0.9481883225 0 0.4563546393 -0.0429367191 1.6642621396 0 0.8988609843 -2.0109848865 1.183904648 0 -2.3759783874 0.1139090376 -2.0125583486 0 0.6713884523 2.5812660956 0.2649848296 0 1.3399942373 1.9364340052 -0.0482646911 0 -0.7232496508 2.9164553506 -2.0801069387 0 -1.4249057538 3.5680227341 -1.9596437639 0 0.0504875511 2.0412159455 0.7771607724 0 -0.2249239747 2.9093396112 -1.2294055442 0 0.456967558 -2.7535826278 0.7056844719 0 0.9854145047 -3.5417047255 0.8817779938 0 1.3389875855 -0.4308047492 1.8416407077 0 1.8913239073 -0.0795918305 1.1175193589 0 -1.5395482913 0.3495340603 -1.5929314933 0 -1.3416192758 1.2757135136 -1.8673054144 0 2.3955366218 0.5553068347 -0.5739284493 0 3.2581702823 0.6122205464 -1.001572425 0 1.8669619726 -0.1066199671 -1.0828777081 0 -2.0064646886 -2.1966291013 1.8819280439 0 -1.167224621 -2.5368878066 1.5054089003 0 -1.9441400584 -2.3728545263 2.8287830315 0 -1.2912354067 0.440430412 1.2060244276 0 -1.4156252698 0.3935076203 0.2352277605 0 -1.6213009089 -0.4240132734 1.5298445439