Gaussian 16 GINC-VELLON LAMSABHI Optimization 9Agua-solo CONF85 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:.5752,-2.3161,-.3952;1.4722,-1.968,-.2008;.2641,-1.7571,-1.1351;-2.31,-.6999,1.0996;-.2893,-1.7797,.8799;3.6417,-1.5602,-.498;-1.7913,1.2682,-1.17;-1.1009,1.7373,-.6617;2.121,.9839,-1.4178;1.6079,1.5328,-.7942;-2.2902,.7587,-.4966;1.4303,.4852,-1.8904;-.8148,-1.4089,1.6435;-.9014,-2.1216,2.2842;-3.0926,-.2159,.7588;-3.5955,-.8771,.2743;3.01,-1.1086,.0695;2.7462,-.3101,-.4446;.3531,2.3233,.2632;.3985,3.2646,.4565;.2484,1.8704,1.1363;-.134,-.4738,-2.3244;-.4059,-.6397,-3.232;-.8069,.1465,-1.9412;-.008,1.016,2.5744;-.8374,1.3809,2.8995;-.2432,.1101,2.2762; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4211506/Gau-28763.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4211506/" 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 CONF85 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 6 7 7 7 8 9 9 9 10 11 12 13 13 15 17 19 19 21 22 22 25 25 2 3 5 17 22 13 15 13 17 8 11 24 19 10 12 18 19 15 22 14 27 16 18 20 21 25 23 24 26 27 0.9816 0.9781 1.6311 1.7823 1.7944 1.7418 0.9812 0.9984 0.9618 0.9773 0.9808 1.6799 1.8202 0.9764 0.9743 1.7356 1.8214 1.7804 1.8855 0.9623 1.742 0.9617 0.9856 0.962 0.9891 1.6923 0.9619 0.9921 0.9627 0.9822 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 3 8 8 11 10 10 12 9 4 4 4 5 5 14 4 4 11 2 2 6 8 8 8 10 10 20 3 3 3 12 12 23 21 21 26 1 1 1 7 7 7 9 9 9 12 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 3 5 5 11 24 24 12 18 18 22 5 14 27 14 27 27 11 16 16 6 18 18 10 20 21 20 21 21 12 23 24 23 24 24 26 27 27 103.7517 102.2951 103.5811 104.5794 98.3594 105.4521 103.0041 104.4917 98.3733 163.7847 111.3572 115.6046 92.3018 106.3508 115.4018 115.6914 98.9425 104.6475 104.8786 104.5212 94.6239 104.38 96.6398 117.0543 102.5092 120.5874 112.7448 105.9946 91.5516 124.388 109.9748 122.6417 98.9629 106.2964 103.0686 104.1233 104.2338 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 1 1 13 1 7 9 7 9 19 7 13 1 1 13 1 7 9 7 9 19 7 13 2 3 4 5 8 10 11 18 21 24 27 2 3 4 5 8 10 11 18 21 24 27 17 22 15 13 19 19 15 17 25 22 25 17 22 15 13 19 19 15 17 25 22 25 8 4 8 7 1 1 1 1 1 5 6 8 4 8 7 1 1 1 1 1 5 6 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 171.9569 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.1722 173.7533 177.7009 169.6352 170.5243 176.5255 173.3087 176.9871 177.1395 183.0868 182.159 168.848 181.2923 181.282 178.1238 188.2648 178.3535 178.4881 182.968 186.6107 173.7521 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 3 3 3 3 3 5 5 2 2 2 5 5 5 8 8 24 24 11 11 11 24 24 24 8 8 8 11 11 11 10 10 12 12 12 12 12 18 18 18 5 5 14 14 27 27 10 18 9 9 9 4 4 5 5 14 14 8 8 10 10 20 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 9 9 12 12 12 13 13 13 13 13 13 19 19 19 19 19 19 13 13 13 13 13 13 17 17 17 17 22 22 22 22 22 22 15 15 15 15 19 19 19 19 19 19 22 22 22 22 22 22 17 17 17 17 19 19 19 19 19 19 15 15 15 15 15 15 12 12 22 22 22 25 25 25 25 25 25 25 25 25 25 25 25 4 14 27 4 14 27 6 18 6 18 12 23 24 12 23 24 4 16 4 16 10 20 21 10 20 21 3 12 23 3 12 23 2 6 2 6 8 20 21 8 20 21 11 16 11 16 11 16 22 22 3 23 24 21 26 21 26 21 26 26 27 26 27 26 27 133.3835 -99.2199 30.9253 26.0918 153.4884 -76.3664 -89.2426 16.2526 164.8743 -89.6304 -8.427 122.7727 -107.2208 95.7988 -133.0014 -2.995 -56.1761 -163.6903 46.0098 -61.5044 121.5727 -109.1588 7.423 15.1026 144.3711 -99.0472 78.3908 -14.8679 -142.2927 -28.563 -121.8217 110.7535 84.8362 -170.0461 -20.3148 84.8029 -9.3769 -134.9439 95.2883 -109.3932 125.0398 -4.728 -49.3891 58.035 -172.1086 -64.6844 68.1829 175.607 -36.3362 70.7366 -60.2095 166.2927 50.2917 -69.6464 36.4833 44.1922 150.3219 171.2924 -82.5779 -63.1833 44.8823 -164.7095 -56.644 59.729 167.7946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 468 315 606.5537681509 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= 2.32D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 38 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00115 0.00175 0.00326 0.00369 0.00373 0.00423 0.00639 0.00741 0.00829 0.00889 0.01065 0.01156 0.01425 0.01545 0.01702 0.01949 0.02214 0.03036 0.03280 0.03514 0.03708 0.03786 0.03950 0.04223 0.04445 0.04680 0.04782 0.04866 0.05023 0.05311 0.05332 0.05401 0.05423 0.05617 0.05819 0.06085 0.06148 0.06317 0.06391 0.06648 0.06708 0.06866 0.07033 0.07161 0.07406 0.07557 0.07772 0.07876 0.08127 0.08586 0.08683 0.08879 0.10187 0.10452 0.10802 0.13707 0.43249 0.43595 0.45845 0.46830 0.47512 0.48647 0.49104 0.49518 0.49783 0.50703 0.51148 0.52125 0.54972 0.55024 0.55071 0.55136 0.55202 0.57466 -1.35335859e-05 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 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 1.85429 1.85167 3.22234 3.44473 3.43373 3.34388 1.85848 1.87745 1.82351 1.85111 1.85529 3.27170 3.45852 1.85142 1.84782 3.33372 3.44001 3.41374 3.51916 1.82433 3.34380 1.82378 1.86542 1.82348 1.86686 3.29217 1.82320 1.87157 1.82415 1.85997 1.81709 1.80351 1.83697 1.83198 1.75193 1.83375 1.80646 1.83558 1.75346 2.90169 1.90683 2.04104 1.72358 1.85225 1.92283 2.01473 1.74814 1.83343 1.90750 1.95261 1.62021 1.83548 1.60658 2.08430 1.84784 2.12548 1.92310 1.85455 1.53721 2.20046 1.91792 2.18032 1.69595 1.86201 1.90908 1.84648 1.83234 2.98092 3.11594 3.01061 3.08387 3.00914 2.99663 3.07840 2.99644 3.03378 3.03826 3.11033 3.16604 2.99684 3.17429 3.17006 3.10585 3.23204 3.12521 3.16725 3.15561 3.29297 3.06974 2.34456 -1.70968 0.49130 0.45234 2.68128 -1.40092 -1.61812 0.24158 2.78434 -1.63914 -0.18362 2.12631 -1.85992 1.67242 -2.30084 -0.00389 -0.92945 -2.84080 0.89285 -1.01850 2.12157 -1.92255 0.18599 0.25065 2.48971 -1.68493 1.28219 -0.26115 -2.51740 -0.59477 -2.13812 1.88882 1.52247 -2.80191 -0.33107 1.62774 -0.17448 -2.37491 1.68510 -1.97070 2.11205 -0.11113 -0.88278 1.08363 -3.01079 -1.04439 1.10511 3.07151 -0.58253 1.31195 -1.08332 2.86043 0.83316 -1.01207 0.99495 0.97191 2.97893 3.07497 -1.20119 -1.43692 0.52177 -3.12124 -1.16255 0.81030 2.76899 -0.00002 -0.00010 -0.00002 -0.00000 0.00006 0.00002 -0.00002 -0.00004 -0.00004 -0.00002 -0.00004 0.00004 0.00002 -0.00002 0.00003 0.00004 -0.00001 0.00003 0.00001 -0.00002 0.00002 -0.00004 -0.00006 0.00003 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00006 -0.00001 0.00002 0.00003 -0.00001 0.00001 -0.00003 0.00002 0.00002 -0.00002 -0.00004 -0.00000 -0.00003 -0.00001 0.00004 0.00004 -0.00003 -0.00003 0.00001 0.00004 -0.00000 -0.00002 0.00003 0.00001 0.00003 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00004 -0.00001 -0.00006 -0.00002 0.00006 -0.00004 -0.00007 0.00006 -0.00000 -0.00004 0.00001 -0.00000 0.00004 0.00004 0.00004 -0.00002 -0.00004 0.00000 -0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00004 -0.00001 -0.00004 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 -0.00004 -0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00003 0.00003 -0.00000 -0.00001 -0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00003 0.00003 0.00006 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00002 -0.00000 0.00000 -0.00001 -0.00006 -0.00001 -0.00000 -0.00005 0.00000 -0.00003 0.00001 -0.00005 -0.00001 0.00002 0.00006 -0.00002 -0.00000 -0.00000 -0.00003 0.00001 0.00001 -0.00005 0.00001 -0.00005 0.00006 0.00001 -0.00002 0.00001 -0.00003 -0.00000 0.00001 0.00004 0.00001 -0.00001 0.00013 -0.00004 0.00015 -0.00005 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00011 0.00010 0.00001 0.00001 -0.00007 -0.00004 -0.00007 -0.00009 0.00001 -0.00012 0.00000 0.00001 0.00001 0.00002 -0.00014 0.00001 0.00002 0.00000 0.00002 0.00002 -0.00006 0.00007 -0.00001 0.00018 -0.00004 0.00003 -0.00017 0.00021 0.00005 0.00000 -0.00005 0.00008 0.00000 -0.00010 0.00005 0.00001 0.00001 0.00028 0.00022 -0.00021 0.00004 -0.00012 0.00015 0.00009 -0.00002 -0.00005 -0.00004 -0.00020 0.00021 0.00004 0.00013 -0.00025 -0.00003 0.00005 -0.00003 0.00001 0.00007 -0.00017 0.00017 -0.00009 -0.00026 -0.00003 -0.00016 0.00002 0.00018 0.00013 -0.00009 -0.00014 0.00002 -0.00003 0.00001 -0.00005 -0.00016 0.00002 0.00012 0.00000 -0.00019 -0.00004 -0.00024 -0.00029 -0.00027 -0.00026 -0.00031 -0.00028 -0.00023 -0.00022 -0.00031 -0.00031 0.00018 0.00033 0.00050 0.00013 0.00028 0.00045 -0.00003 -0.00010 0.00012 0.00005 0.00014 0.00008 0.00024 0.00018 0.00012 0.00028 -0.00027 -0.00002 -0.00003 -0.00034 -0.00009 -0.00010 0.00034 0.00052 0.00029 0.00046 -0.00020 -0.00033 -0.00014 -0.00039 -0.00053 -0.00033 -0.00006 0.00027 -0.00000 0.00033 -0.00011 0.00023 0.00009 -0.00002 -0.00018 -0.00036 -0.00017 0.00021 0.00026 0.00022 0.00027 0.00017 0.00022 -0.00014 -0.00011 -0.00007 -0.00004 0.00005 0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00010 0.00005 0.00001 0.00001 0.00028 0.00022 -0.00021 0.00004 -0.00012 0.00015 0.00009 -0.00002 -0.00005 -0.00004 -0.00020 0.00021 0.00004 0.00013 -0.00025 -0.00003 0.00005 -0.00003 0.00001 0.00007 -0.00017 0.00017 -0.00009 -0.00026 -0.00003 -0.00016 0.00002 0.00018 0.00013 -0.00009 -0.00014 0.00002 -0.00003 0.00001 -0.00005 -0.00016 0.00002 0.00012 0.00000 -0.00019 -0.00004 -0.00024 -0.00029 -0.00027 -0.00025 -0.00031 -0.00028 -0.00023 -0.00022 -0.00031 -0.00031 0.00018 0.00033 0.00050 0.00013 0.00028 0.00045 -0.00003 -0.00010 0.00012 0.00005 0.00014 0.00008 0.00024 0.00018 0.00012 0.00028 -0.00027 -0.00002 -0.00003 -0.00034 -0.00009 -0.00010 0.00034 0.00052 0.00029 0.00046 -0.00020 -0.00033 -0.00014 -0.00039 -0.00053 -0.00033 -0.00006 0.00027 -0.00000 0.00033 -0.00011 0.00023 0.00009 -0.00002 -0.00018 -0.00036 -0.00017 0.00021 0.00026 0.00022 0.00027 0.00017 0.00022 -0.00014 -0.00011 -0.00007 -0.00004 0.00005 0.00008 1.85430 1.85167 3.22247 3.44469 3.43388 3.34382 1.85849 1.87745 1.82352 1.85111 1.85530 3.27159 3.45862 1.85142 1.84783 3.33365 3.43998 3.41367 3.51907 1.82434 3.34368 1.82378 1.86543 1.82348 1.86688 3.29203 1.82320 1.87159 1.82416 1.85999 1.81710 1.80345 1.83704 1.83197 1.75211 1.83371 1.80649 1.83541 1.75367 2.90174 1.90684 2.04099 1.72366 1.85226 1.92273 2.01478 1.74815 1.83344 1.90778 1.95282 1.62000 1.83552 1.60646 2.08444 1.84793 2.12546 1.92305 1.85451 1.53700 2.20067 1.91796 2.18045 1.69570 1.86198 1.90913 1.84644 1.83236 2.98099 3.11576 3.01078 3.08378 3.00888 2.99660 3.07824 2.99646 3.03397 3.03840 3.11024 3.16590 2.99685 3.17426 3.17007 3.10580 3.23188 3.12522 3.16738 3.15561 3.29278 3.06970 2.34432 -1.70998 0.49103 0.45208 2.68097 -1.40121 -1.61834 0.24136 2.78404 -1.63945 -0.18344 2.12663 -1.85943 1.67255 -2.30057 -0.00344 -0.92948 -2.84089 0.89297 -1.01845 2.12171 -1.92247 0.18623 0.25083 2.48984 -1.68464 1.28193 -0.26118 -2.51744 -0.59510 -2.13821 1.88872 1.52281 -2.80139 -0.33079 1.62820 -0.17468 -2.37524 1.68496 -1.97110 2.11152 -0.11146 -0.88284 1.08390 -3.01080 -1.04406 1.10500 3.07174 -0.58244 1.31192 -1.08350 2.86007 0.83300 -1.01185 0.99522 0.97212 2.97920 3.07514 -1.20097 -1.43705 0.52167 -3.12131 -1.16259 0.81036 2.76907 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000029 0.001453 0.000264 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.689344e-07 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 6 7 7 7 8 9 9 9 10 11 12 13 13 15 17 19 19 21 22 22 25 25 2 3 5 17 22 13 15 13 17 8 11 24 19 10 12 18 19 15 22 14 27 16 18 20 21 25 23 24 26 27 0.9812 0.9799 1.7052 1.8229 1.8171 1.7695 0.9835 0.9935 0.965 0.9796 0.9818 1.7313 1.8302 0.9797 0.9778 1.7641 1.8204 1.8065 1.8623 0.9654 1.7695 0.9651 0.9871 0.9649 0.9879 1.7421 0.9648 0.9904 0.9653 0.9843 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 3 8 8 11 10 10 12 9 4 4 4 5 5 14 4 4 11 2 2 6 8 8 8 10 10 20 3 3 3 12 12 23 21 21 26 1 1 1 7 7 7 9 9 9 12 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 3 5 5 11 24 24 12 18 18 22 5 14 27 14 27 27 11 16 16 6 18 18 10 20 21 20 21 21 12 23 24 23 24 24 26 27 27 104.1113 103.3333 105.2504 104.9647 100.3781 105.0662 103.5027 105.1711 100.4661 166.2546 109.2535 116.9431 98.7538 106.1261 110.1701 115.4358 100.1612 105.0478 109.2915 111.8761 92.831 105.1653 92.0501 119.4213 105.8734 121.7809 110.1855 106.2576 88.0754 126.0773 109.8889 124.9233 97.1708 106.6855 109.3823 105.7954 104.9854 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 1 1 13 1 7 9 7 9 19 7 13 1 1 13 1 7 9 7 9 19 7 2 3 4 5 8 10 11 18 21 24 27 2 3 4 5 8 10 11 18 21 24 17 22 15 13 19 19 15 17 25 22 25 17 22 15 13 19 19 15 17 25 22 8 4 8 7 1 1 1 1 1 5 6 8 4 8 7 1 1 1 1 1 5 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 170.7941 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.5299 172.4951 176.6927 172.4111 171.6942 176.3791 171.6836 173.823 174.0797 178.2085 181.4007 171.7061 181.8734 181.6311 177.9521 185.182 179.0613 181.4703 180.8032 188.6733 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 2 2 2 3 3 3 3 3 5 5 2 2 2 5 5 5 8 8 24 24 11 11 11 24 24 24 8 8 8 11 11 11 10 10 12 12 12 12 12 18 18 18 5 5 14 14 27 27 10 18 9 9 9 4 4 5 5 14 14 8 8 10 10 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 9 9 12 12 12 13 13 13 13 13 13 19 19 19 19 19 13 13 13 13 13 13 17 17 17 17 22 22 22 22 22 22 15 15 15 15 19 19 19 19 19 19 22 22 22 22 22 22 17 17 17 17 19 19 19 19 19 19 15 15 15 15 15 15 12 12 22 22 22 25 25 25 25 25 25 25 25 25 25 25 4 14 27 4 14 27 6 18 6 18 12 23 24 12 23 24 4 16 4 16 10 20 21 10 20 21 3 12 23 3 12 23 2 6 2 6 8 20 21 8 20 21 11 16 11 16 11 16 22 22 3 23 24 21 26 21 26 21 26 26 27 26 27 26 134.3334 -97.9576 28.1494 25.917 153.626 -80.267 -92.7112 13.8416 159.5312 -93.916 -10.5204 121.8283 -106.5657 95.8226 -131.8287 -0.2227 -53.2535 -162.7656 51.1564 -58.3556 121.5572 -110.1542 10.6566 14.3612 142.6499 -96.5393 73.4643 -14.9631 -144.2365 -34.0776 -122.505 108.2215 87.2308 -160.5376 -18.9692 93.2624 -9.9968 -136.0724 96.5492 -112.913 121.0114 -6.3671 -50.5795 62.0872 -172.5058 -59.8391 63.318 175.9848 -33.3763 75.169 -62.0698 163.8906 47.7367 -57.9872 57.0067 55.6861 170.68 176.1828 -68.8233 -82.3292 29.8953 -178.8338 -66.6092 46.4268 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0251841679 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:.5752,-2.3161,-.3952;1.4722,-1.968,-.2008;.2641,-1.7571,-1.1351;-2.31,-.6999,1.0996;-.2893,-1.7797,.8799;3.6417,-1.5602,-.498;-1.7912,1.2682,-1.17;-1.1009,1.7373,-.6617;2.121,.9839,-1.4178;1.6079,1.5328,-.7942;-2.2902,.7587,-.4966;1.4303,.4852,-1.8904;-.8148,-1.4089,1.6435;-.9014,-2.1216,2.2842;-3.0926,-.2159,.7588;-3.5955,-.8771,.2743;3.01,-1.1086,.0695;2.7462,-.3101,-.4447;.3531,2.3233,.2632;.3985,3.2646,.4565;.2484,1.8704,1.1363;-.134,-.4738,-2.3244;-.4059,-.6397,-3.232;-.8069,.1465,-1.9412;-.008,1.016,2.5744;-.8374,1.3809,2.8995;-.2432,.1101,2.2762; 0.000000 0.981572 0.000000 0.978143 1.541660 0.000000 3.629109 4.195698 3.568929 0.000000 1.631135 2.075084 2.089659 2.301640 0.000000 3.159964 2.227426 3.442752 6.222101 4.171201 0.000000 4.364308 4.697035 3.657551 3.048502 3.968285 6.161796 0.000000 4.394375 4.534631 3.781278 3.241042 3.924899 5.778612 0.977256 0.000000 3.784943 3.258273 3.322838 5.367184 4.327426 3.103382 3.930422 3.394126 0.000000 4.004945 3.553342 3.570023 4.890945 4.168249 3.713519 3.430114 2.719765 0.976419 0.000000 4.204145 4.655948 3.641566 2.162359 3.513094 6.369003 0.980780 1.549030 4.512025 3.985375 0.000000 3.288484 2.979033 2.637839 4.933002 3.970014 3.318466 3.392749 3.079722 0.974263 1.526663 3.982441 0.000000 2.628902 2.990719 3.000950 1.741842 0.998420 4.946621 4.004452 3.910833 4.869948 4.523858 3.384555 4.595270 0.000000 3.065450 3.439865 3.630807 2.325672 1.569647 5.356782 4.920765 4.859005 5.699513 5.397009 4.237688 5.446061 0.962291 0.000000 4.381194 4.982752 4.150829 0.981248 3.212274 6.981182 2.759758 3.130503 5.775755 5.250207 1.780400 5.288366 2.719208 3.280233 0.000000 4.462386 5.205438 4.202006 1.537848 3.480261 7.310202 3.153339 3.732912 6.245428 5.833075 2.230246 5.639201 3.144746 3.584203 0.961704 0.000000 2.757217 1.782312 3.067785 5.434132 3.462940 0.961831 5.498794 5.053009 2.716779 3.112599 5.647896 2.979333 4.146853 4.607562 6.205884 6.612642 0.000000 2.956295 2.105068 2.954835 5.301073 3.623247 1.538648 4.858534 4.363387 1.735643 2.194088 5.148800 2.110482 4.271792 4.902324 5.962250 6.407406 0.985619 0.000000 4.691131 4.459065 4.314208 4.114795 4.198533 5.145435 2.786674 1.820152 2.783007 1.821403 3.164254 3.029362 4.147118 5.041399 4.308854 5.082752 4.344418 3.628036 0.000000 5.648048 5.381933 5.269546 4.844235 5.108526 5.891315 3.380277 2.414790 3.417829 2.454823 3.797006 3.781258 4.972147 5.834481 4.938927 5.756648 5.108200 4.370592 0.961999 0.000000 4.469793 4.244918 4.279958 3.626764 3.698427 5.094525 3.137180 2.251952 3.288769 2.385172 3.216685 3.532248 3.484480 4.310007 3.956980 4.802885 4.199810 3.673268 0.989146 1.558284 0.000000 2.760242 3.053211 1.794357 4.063202 3.463622 4.332646 2.667122 2.930604 2.834133 3.066327 3.083638 1.885538 4.133030 4.954122 4.280868 4.347121 4.002298 3.443241 3.841443 4.689643 4.197396 0.000000 3.438081 3.805185 2.468690 4.732021 4.268553 4.970366 3.132280 3.569263 3.508955 3.836399 3.603946 2.537098 4.952703 5.733251 4.829573 4.745959 4.773645 4.220592 4.644533 5.430996 5.080439 0.961850 0.000000 3.219383 3.562855 2.328124 3.496046 3.454919 4.978436 1.679916 2.062642 3.089971 3.011442 2.159170 2.263259 3.907598 4.796601 3.556149 3.705769 4.492900 3.882301 3.308114 4.113990 3.681966 0.992082 1.563621 0.000000 4.501194 4.335553 4.639358 3.227703 3.281190 5.421844 4.154941 3.490994 4.524542 3.771686 3.834768 4.720680 2.719792 3.275152 3.785251 4.663016 4.460508 4.296347 2.679779 3.115567 1.692315 5.121831 6.050896 4.667411 0.000000 5.149541 5.114832 5.228551 3.120552 3.790626 6.344685 4.181256 3.588677 5.248700 4.432360 3.745832 5.374743 3.059574 3.556739 3.495435 4.426874 5.385932 5.185047 3.042285 3.323185 2.127771 5.587798 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0.6017437 0.5779999 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= 315 314 314 314 315 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= 2.54D-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= 315 314 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 1.15053878e+00 3.73918549e-01 -6.32705419e-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 -0.000067264 -0.002725953 -0.000207851 0.001528314 0.000244323 0.000387080 -0.000515967 0.001525472 -0.002048987 0.002444881 -0.001451160 0.001214551 -0.000311592 -0.000341330 0.000486717 0.003014688 -0.001936239 -0.001111537 -0.001374817 0.001118623 -0.001958403 0.002268578 0.001369292 0.001232254 0.002762351 0.000415627 -0.000781698 -0.002019883 0.001968940 0.001842165 -0.001208475 -0.000706800 0.001388469 -0.002480131 -0.001827780 -0.001527822 -0.000304013 0.001483794 0.000219146 -0.000275491 -0.002015943 0.002056826 -0.001131292 0.003143669 0.000313709 -0.002621835 -0.002197020 -0.001513402 -0.000621841 -0.000677186 0.002611510 -0.000226943 0.001846669 -0.000966977 0.000470807 -0.001003486 -0.002636284 0.000247766 0.003047551 0.000372485 0.000205518 0.000028172 0.000903930 0.002198140 -0.000696119 0.000951933 -0.000594157 -0.000787342 -0.002764992 -0.000695913 0.000498822 -0.000479452 0.002604948 0.000747435 0.000974243 -0.002302302 0.001473532 0.001919856 -0.000994073 -0.002545563 -0.000877468 0.003143669 0.001578945 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.327489873212 -688.327490146058 -0.000000272846 -688.327490147255 -0.000000001198 -688.327490148908 -0.000000001652 -688.327490149006 -0.000000000098 -688.327490149 5 6.859635447518e+02 -2.829260319787e+03 8.543415554140e+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) PT12871.400S Sat Oct 1 14:32:31 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 -0.770542 0.406099 0.380974 0.434844 0.453005 0.319623 -0.774726 0.373643 -0.730232 0.391714 0.415710 0.354691 -0.801287 0.338044 -0.754314 0.318029 -0.766198 0.421764 -0.793828 0.338563 0.451880 -0.779852 0.345339 0.421523 -0.710887 0.304120 0.412300 -0.00000 -19.12966 -19.12806 -19.12642 -19.12463 -19.12258 -19.12039 -19.11400 -19.11351 -19.11234 -1.02785 -1.02023 -1.01866 -1.01345 -1.00957 -1.00348 -0.99900 -0.99410 -0.98957 -0.54094 -0.53873 -0.53721 -0.53204 -0.53030 -0.52912 -0.52549 -0.52131 -0.52009 -0.44145 -0.42870 -0.42013 -0.41199 -0.39964 -0.39094 -0.38648 -0.38412 -0.36577 -0.33116 -0.32709 -0.32664 -0.32323 -0.32190 -0.31976 -0.31813 -0.31530 -0.31432 0.00366 0.04040 0.04511 0.04867 0.07077 0.08176 0.09515 0.10017 0.10423 0.11772 0.12564 0.12783 0.13517 0.14008 0.14537 0.15389 0.15708 0.16920 0.17407 0.17713 0.18282 0.18785 0.19127 0.20970 0.21435 0.21652 0.21759 0.22334 0.23868 0.24104 0.24494 0.24995 0.25872 0.26499 0.27366 0.27575 0.27966 0.28460 0.28787 0.29303 0.29406 0.30161 0.30398 0.31297 0.34430 0.35574 0.37477 0.37823 0.40375 0.43521 0.44872 0.45775 0.46872 0.49516 0.51483 0.52634 0.53042 0.53621 0.54697 0.56271 0.57201 0.57574 0.58030 0.60026 0.61224 0.61683 0.62214 0.64160 0.64757 0.66947 0.67827 0.68200 0.94635 0.95554 0.96509 0.97145 0.98314 0.99609 0.99864 1.00270 1.01251 1.03095 1.03171 1.04090 1.04569 1.05589 1.06882 1.07092 1.08104 1.08426 1.09010 1.09212 1.10130 1.10831 1.11205 1.12704 1.13705 1.14509 1.15062 1.22730 1.23699 1.24831 1.25528 1.27295 1.27884 1.29489 1.30286 1.31362 1.31936 1.32786 1.33732 1.35596 1.37338 1.38562 1.39871 1.39987 1.41738 1.42923 1.43446 1.46210 1.47331 1.48694 1.49446 1.52212 1.53902 1.55359 1.57731 1.58609 1.60555 1.62588 1.63772 1.64916 1.65760 1.66957 1.69651 1.71628 1.72875 1.75179 1.76372 1.78415 1.78845 1.80439 1.83573 1.85397 2.01795 2.03519 2.04099 2.04876 2.05232 2.05737 2.19565 2.24540 2.27762 2.29426 2.29981 2.32621 2.35313 2.36254 2.37862 2.40512 2.42599 2.45557 2.53941 2.56404 2.57667 2.59684 2.59896 2.62876 2.68587 2.69536 2.70781 2.72219 2.73272 2.74264 2.77181 2.78606 2.81030 2.83284 2.84294 2.87268 3.06473 3.07749 3.08179 3.09166 3.09670 3.10183 3.10828 3.11857 3.11898 3.12373 3.13166 3.14946 3.15722 3.16032 3.16809 3.17368 3.18493 3.18976 3.29348 3.30482 3.30694 3.31659 3.32467 3.32744 3.34967 3.36349 3.38110 3.67506 3.68988 3.70429 3.71551 3.72592 3.73008 3.74142 3.75422 3.76642 3.89935 3.90437 3.91741 3.91802 3.93434 3.93491 3.93697 3.94335 3.95660 4.99506 5.00968 5.01499 5.01985 5.02424 5.03319 5.04065 5.04280 5.06168 5.37381 5.38716 5.41702 5.42140 5.45000 5.45198 5.46910 5.48030 5.50248 5.64865 5.66616 5.66813 5.67494 5.67726 5.68648 5.70415 5.74527 5.76637 49.87878 49.88011 49.89514 49.91923 49.92471 49.93124 49.93703 49.94777 49.97160 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 -0.765082 0.393581 0.384646 0.419299 0.431597 0.327056 -0.770264 0.375985 -0.746405 0.396336 0.409061 0.362125 -0.764862 0.336582 -0.746379 0.318708 -0.760911 0.410507 -0.768973 0.341482 0.427686 -0.771847 0.352155 0.406433 -0.732046 0.317520 0.416008 -0.00000 1.17775636e+00 4.05466098e-01 -4.59739676e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9936 1.0306 -1.1685 3.3748 -62.1674 -61.3161 -48.2335 10.4881 2.9211 3.1614 -4.9284 -4.0771 9.0055 10.4881 2.9211 3.1614 -33.3533 20.0643 47.2893 16.6855 35.5247 -35.9254 39.6665 -27.6310 -32.2159 0.5068 -1188.7186 -806.9914 -620.6582 -54.3308 23.6496 123.1991 13.3002 -0.3551 17.8099 -358.2050 -271.2004 -212.4025 29.1181 23.8075 39.1354 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.3274901 7.385E-9 6.114E-5 -7.3939314,2.0918669,5.3020645,4.4195854,-4.1098367,4.9762232 C01 [X(H18O9)] -1.1117194 -0.4615905 0.5602567 -0.000058017 0.000153701 0.000007508 0.000010111 -0.000034265 -0.000043610 0.000106400 -0.000122871 0.000083722 -0.000003776 0.000065539 -0.000025389 -0.000055366 -0.000022865 -0.000000531 -0.000014968 -0.000011121 0.000067956 -0.000002379 0.000056392 -0.000018219 -0.000060729 -0.000012099 0.000014437 -0.000036072 0.000067206 0.000032737 0.000018289 0.000024987 -0.000013518 0.000059086 0.000036251 -0.000039206 -0.000002462 -0.000022383 -0.000008250 0.000156477 -0.000127677 -0.000101215 -0.000067174 0.000079316 0.000044074 -0.000026636 -0.000092839 -0.000040338 -0.000012207 0.000016811 0.000064184 0.000018466 0.000089890 -0.000060538 0.000008580 -0.000105878 0.000031208 -0.000117732 0.000049276 -0.000065626 0.000091644 0.000004618 0.000077706 -0.000008199 -0.000047909 -0.000035931 -0.000036097 -0.000057450 -0.000082577 -0.000049972 0.000015226 0.000021104 0.000071382 -0.000025771 0.000045160 -0.000044255 -0.000120070 0.000062706 0.000012803 0.000088796 -0.000058866 0.000042806 0.000055186 0.000041311 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:.5699,-2.2862,-.3912;1.4653,-1.9444,-.1811;.2746,-1.7349,-1.1455;-2.4135,-.7282,1.0405;-.369,-1.7708,.9356;3.7676,-1.4463,-.3094;-1.7884,1.2926,-1.2189;-1.0963,1.7397,-.689;2.0391,.9712,-1.4428;1.5187,1.5331,-.8317;-2.3104,.7744,-.5685;1.3566,.4521,-1.9127;-.9136,-1.4113,1.6848;-.9993,-2.1303,2.3232;-3.1741,-.2432,.6488;-3.692,-.9169,.1913;3.0166,-1.0437,.1435;2.7504,-.2818,-.4249;.3318,2.3661,.2688;.3949,3.309,.4638;.2949,1.905,1.1417;-.1559,-.5102,-2.4169;-.4103,-.7021,-3.3276;-.8295,.1226,-2.0608;.219,.9301,2.5835;-.4131,1.3193,3.2006;-.1864,.0763,2.3087; Gaussian 16 GINC-VELLON LAMSABHI Optimization 9Agua-solo CONF85 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:.5699,-2.2862,-.3912;1.4653,-1.9444,-.1811;.2746,-1.7349,-1.1455;-2.4135,-.7282,1.0405;-.369,-1.7708,.9356;3.7676,-1.4463,-.3094;-1.7884,1.2926,-1.2189;-1.0963,1.7397,-.689;2.0391,.9712,-1.4428;1.5187,1.5331,-.8317;-2.3104,.7744,-.5685;1.3566,.4521,-1.9127;-.9136,-1.4113,1.6848;-.9993,-2.1303,2.3232;-3.1741,-.2432,.6488;-3.692,-.9169,.1913;3.0166,-1.0437,.1435;2.7504,-.2818,-.4249;.3318,2.3661,.2688;.3949,3.309,.4638;.2949,1.905,1.1417;-.1559,-.5102,-2.4169;-.4103,-.7021,-3.3276;-.8295,.1226,-2.0608;.219,.9301,2.5835;-.4131,1.3193,3.2006;-.1864,.0763,2.3087; Optimization 9Agua-solo CONF85 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/CONF85/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 6 7 7 7 8 9 9 9 10 11 12 13 13 15 17 19 19 21 22 22 25 25 2 3 5 17 22 13 15 13 17 8 11 24 19 10 12 18 19 15 22 14 27 16 18 20 21 25 23 24 26 27 0.9812 0.9799 1.7052 1.8229 1.8171 1.7695 0.9835 0.9935 0.965 0.9796 0.9818 1.7313 1.8302 0.9797 0.9778 1.7641 1.8204 1.8065 1.8623 0.9654 1.7695 0.9651 0.9871 0.9649 0.9879 1.7421 0.9648 0.9904 0.9653 0.9843 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 3 8 8 11 10 10 12 9 4 4 4 5 5 14 4 4 11 2 2 6 8 8 8 10 10 20 3 3 3 12 12 23 21 21 26 1 1 1 7 7 7 9 9 9 12 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 3 5 5 11 24 24 12 18 18 22 5 14 27 14 27 27 11 16 16 6 18 18 10 20 21 20 21 21 12 23 24 23 24 24 26 27 27 104.1113 103.3333 105.2504 104.9647 100.3781 105.0662 103.5027 105.1711 100.4661 166.2546 109.2535 116.9431 98.7538 106.1261 110.1701 115.4358 100.1612 105.0478 109.2915 111.8761 92.831 105.1653 92.0501 119.4213 105.8734 121.7809 110.1855 106.2576 88.0754 126.0773 109.8889 124.9233 97.1708 106.6855 109.3823 105.7954 104.9854 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 1 1 13 1 7 9 7 9 19 7 13 1 1 13 1 7 9 7 9 19 7 13 2 3 4 5 8 10 11 18 21 24 27 2 3 4 5 8 10 11 18 21 24 27 17 22 15 13 19 19 15 17 25 22 25 17 22 15 13 19 19 15 17 25 22 25 8 4 8 7 1 1 1 1 1 5 6 8 4 8 7 1 1 1 1 1 5 6 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 170.7941 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.5299 172.4951 176.6927 172.4111 171.6942 176.3791 171.6836 173.823 174.0797 178.2085 181.4007 171.7061 181.8734 181.6311 177.9521 185.182 179.0613 181.4703 180.8032 188.6733 175.8831 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 3 3 3 3 3 5 5 2 2 2 5 5 5 8 8 24 24 11 11 11 24 24 24 8 8 8 11 11 11 10 10 12 12 12 12 12 18 18 18 5 5 14 14 27 27 10 18 9 9 9 4 4 5 5 14 14 8 8 10 10 20 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 9 9 12 12 12 13 13 13 13 13 13 19 19 19 19 19 19 13 13 13 13 13 13 17 17 17 17 22 22 22 22 22 22 15 15 15 15 19 19 19 19 19 19 22 22 22 22 22 22 17 17 17 17 19 19 19 19 19 19 15 15 15 15 15 15 12 12 22 22 22 25 25 25 25 25 25 25 25 25 25 25 25 4 14 27 4 14 27 6 18 6 18 12 23 24 12 23 24 4 16 4 16 10 20 21 10 20 21 3 12 23 3 12 23 2 6 2 6 8 20 21 8 20 21 11 16 11 16 11 16 22 22 3 23 24 21 26 21 26 21 26 26 27 26 27 26 27 134.3334 -97.9576 28.1494 25.917 153.626 -80.267 -92.7112 13.8416 159.5312 -93.916 -10.5204 121.8283 -106.5657 95.8226 -131.8287 -0.2227 -53.2535 -162.7656 51.1564 -58.3556 121.5572 -110.1542 10.6566 14.3612 142.6499 -96.5393 73.4643 -14.9631 -144.2365 -34.0776 -122.505 108.2215 87.2308 -160.5376 -18.9692 93.2624 -9.9968 -136.0724 96.5492 -112.913 121.0114 -6.3671 -50.5795 62.0872 -172.5058 -59.8391 63.318 175.9848 -33.3763 75.169 -62.0698 163.8906 47.7367 -57.9872 57.0067 55.6861 170.68 176.1828 -68.8233 -82.3292 29.8953 -178.8338 -66.6092 46.4268 158.6514 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00020 0.00023 0.00047 0.00088 0.00107 0.00108 0.00137 0.00190 0.00228 0.00250 0.00294 0.00314 0.00356 0.00379 0.00465 0.00521 0.00549 0.00580 0.00627 0.00667 0.00762 0.00813 0.00855 0.00916 0.00934 0.00960 0.01063 0.01089 0.01106 0.01146 0.01183 0.01240 0.01274 0.01320 0.01364 0.01438 0.01488 0.01515 0.01540 0.01569 0.01671 0.01736 0.01761 0.01823 0.01949 0.01970 0.02018 0.02212 0.04330 0.04480 0.04548 0.04738 0.04874 0.05286 0.05546 0.06154 0.06351 0.37851 0.38021 0.40351 0.41231 0.42901 0.43875 0.44224 0.44533 0.45207 0.45815 0.46427 0.47151 0.52606 0.52611 0.52666 0.52728 0.52729 0.52836 Angle between quadratic step and forces= 69.45 degrees. 1 2 3 0.02179961 0.00038911 0.00000008 0.00030861 0.00007500 0.00007500 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 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 1.85429 1.85167 3.22234 3.44473 3.43373 3.34388 1.85848 1.87745 1.82351 1.85111 1.85529 3.27170 3.45852 1.85142 1.84782 3.33372 3.44001 3.41374 3.51916 1.82433 3.34380 1.82378 1.86542 1.82348 1.86686 3.29217 1.82320 1.87157 1.82415 1.85997 1.81709 1.80351 1.83697 1.83198 1.75193 1.83375 1.80646 1.83558 1.75346 2.90169 1.90683 2.04104 1.72358 1.85225 1.92283 2.01473 1.74814 1.83343 1.90750 1.95261 1.62021 1.83548 1.60658 2.08430 1.84784 2.12548 1.92310 1.85455 1.53721 2.20046 1.91792 2.18032 1.69595 1.86201 1.90908 1.84648 1.83234 2.98092 3.11594 3.01061 3.08387 3.00914 2.99663 3.07840 2.99644 3.03378 3.03826 3.11033 3.16604 2.99684 3.17429 3.17006 3.10585 3.23204 3.12521 3.16725 3.15561 3.29297 3.06974 2.34456 -1.70968 0.49130 0.45234 2.68128 -1.40092 -1.61812 0.24158 2.78434 -1.63914 -0.18362 2.12631 -1.85992 1.67242 -2.30084 -0.00389 -0.92945 -2.84080 0.89285 -1.01850 2.12157 -1.92255 0.18599 0.25065 2.48971 -1.68493 1.28219 -0.26115 -2.51740 -0.59477 -2.13812 1.88882 1.52247 -2.80191 -0.33107 1.62774 -0.17448 -2.37491 1.68510 -1.97070 2.11205 -0.11113 -0.88278 1.08363 -3.01079 -1.04439 1.10511 3.07151 -0.58253 1.31195 -1.08332 2.86043 0.83316 -1.01207 0.99495 0.97191 2.97893 3.07497 -1.20119 -1.43692 0.52177 -3.12124 -1.16255 0.81030 2.76899 -0.00002 -0.00010 -0.00002 -0.00000 0.00006 0.00002 -0.00002 -0.00004 -0.00004 -0.00002 -0.00004 0.00004 0.00002 -0.00002 0.00003 0.00004 -0.00001 0.00003 0.00001 -0.00002 0.00002 -0.00004 -0.00006 0.00003 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00006 -0.00001 0.00002 0.00003 -0.00001 0.00001 -0.00003 0.00002 0.00002 -0.00002 -0.00004 -0.00000 -0.00003 -0.00001 0.00004 0.00004 -0.00003 -0.00003 0.00001 0.00004 -0.00000 -0.00002 0.00003 0.00001 0.00003 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00004 -0.00001 -0.00006 -0.00002 0.00006 -0.00004 -0.00007 0.00006 -0.00000 -0.00004 0.00001 -0.00000 0.00004 0.00004 0.00004 -0.00002 -0.00004 0.00000 -0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00004 -0.00001 -0.00004 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 -0.00004 -0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00003 0.00003 -0.00000 -0.00001 -0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00003 0.00003 0.00006 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00002 -0.00000 0.00000 -0.00001 -0.00006 -0.00001 -0.00000 -0.00005 0.00000 -0.00003 0.00001 -0.00005 -0.00001 0.00002 0.00006 -0.00002 -0.00000 -0.00000 -0.00003 0.00001 0.00001 -0.00005 0.00001 -0.00005 0.00006 0.00001 -0.00002 0.00001 -0.00003 -0.00000 0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00039 -0.00233 0.00050 0.00142 -0.00074 -0.00020 -0.00021 -0.00009 -0.00057 -0.00013 0.00267 0.00373 0.00023 -0.00025 0.00209 -0.00181 -0.00026 0.00658 -0.00019 0.00122 -0.00017 -0.00032 0.00011 0.00012 0.00144 0.00000 -0.00017 -0.00000 -0.00033 0.00050 0.00043 -0.00401 -0.00211 0.00432 -0.00001 0.00080 -0.00241 0.00212 -0.00006 0.02176 0.00206 -0.03497 0.00246 0.00410 0.00508 0.00357 0.00085 0.01703 0.00133 -0.00025 0.00076 -0.00499 0.03460 -0.00650 -0.01187 -0.01060 -0.00156 -0.00285 0.00085 0.00985 0.00096 -0.00877 -0.00128 -0.01500 0.00644 0.00039 -0.00079 -0.00833 0.00667 -0.00362 -0.01332 0.00213 0.00058 -0.00021 0.01515 0.00999 -0.00150 -0.00336 0.00169 0.00455 0.00674 0.00978 -0.00384 -0.01130 0.00392 0.00326 -0.00367 0.00082 -0.03211 -0.01100 -0.00136 -0.03039 -0.00928 0.00036 -0.01272 -0.01143 -0.00849 -0.00720 0.01079 0.01153 0.02092 0.01022 0.01096 0.02034 -0.04101 -0.04914 -0.03799 -0.04612 0.00687 0.00674 0.02067 0.00850 0.00837 0.02229 0.00037 0.00476 0.00985 0.00006 0.00445 0.00955 0.01398 0.01557 0.01313 0.01472 -0.01084 -0.04788 -0.01998 -0.01349 -0.05053 -0.02263 0.03267 0.05548 0.00923 0.03204 0.02916 0.05197 0.00181 0.00013 -0.01308 -0.01217 -0.00358 -0.01500 -0.02865 -0.00498 -0.01863 0.00467 -0.00898 0.00962 0.00711 0.01673 0.01422 0.04345 0.04094 -0.00002 -0.00041 -0.00235 0.00056 0.00139 -0.00071 -0.00017 -0.00024 -0.00009 -0.00055 -0.00011 0.00269 0.00375 0.00024 -0.00030 0.00211 -0.00180 -0.00024 0.00652 -0.00019 0.00117 -0.00017 -0.00028 0.00011 0.00008 0.00141 0.00000 -0.00016 -0.00000 -0.00038 0.00050 0.00046 -0.00406 -0.00215 0.00444 -0.00008 0.00081 -0.00241 0.00209 -0.00007 0.02166 0.00182 -0.03490 0.00239 0.00428 0.00490 0.00341 0.00082 0.01699 0.00131 -0.00021 0.00078 -0.00502 0.03475 -0.00657 -0.01206 -0.01074 -0.00177 -0.00281 0.00083 0.00981 0.00093 -0.00878 -0.00128 -0.01502 0.00639 0.00048 -0.00084 -0.00838 0.00653 -0.00378 -0.01337 0.00211 0.00032 -0.00029 0.01528 0.00995 -0.00160 -0.00334 0.00172 0.00459 0.00679 0.00984 -0.00388 -0.01124 0.00395 0.00325 -0.00370 0.00081 -0.03227 -0.01093 -0.00137 -0.03053 -0.00919 0.00036 -0.01274 -0.01142 -0.00846 -0.00713 0.01081 0.01154 0.02096 0.01022 0.01095 0.02037 -0.04094 -0.04915 -0.03793 -0.04614 0.00677 0.00675 0.02057 0.00846 0.00844 0.02226 0.00036 0.00482 0.00984 0.00006 0.00452 0.00954 0.01399 0.01557 0.01316 0.01473 -0.01084 -0.04776 -0.01997 -0.01345 -0.05037 -0.02258 0.03289 0.05564 0.00935 0.03210 0.02903 0.05177 0.00179 0.00011 -0.01310 -0.01218 -0.00360 -0.01497 -0.02861 -0.00498 -0.01862 0.00466 -0.00897 0.00964 0.00710 0.01680 0.01425 0.04345 0.04091 1.85427 1.85126 3.21999 3.44529 3.43512 3.34317 1.85830 1.87721 1.82342 1.85057 1.85518 3.27439 3.46227 1.85165 1.84751 3.33583 3.43821 3.41350 3.52568 1.82415 3.34497 1.82361 1.86514 1.82358 1.86694 3.29358 1.82320 1.87141 1.82415 1.85959 1.81758 1.80397 1.83291 1.82983 1.75636 1.83367 1.80727 1.83318 1.75555 2.90162 1.92849 2.04287 1.68868 1.85464 1.92712 2.01963 1.75155 1.83425 1.92448 1.95392 1.61999 1.83626 1.60155 2.11905 1.84127 2.11342 1.91236 1.85277 1.53439 2.20129 1.92774 2.18125 1.68717 1.86073 1.89407 1.85287 1.83283 2.98008 3.10755 3.01714 3.08009 2.99577 2.99874 3.07871 2.99616 3.04906 3.04822 3.10873 3.16270 2.99856 3.17888 3.17685 3.11569 3.22816 3.11397 3.17121 3.15886 3.28927 3.07055 2.31229 -1.72061 0.48993 0.42181 2.67209 -1.40056 -1.63086 0.23016 2.77589 -1.64628 -0.17280 2.13785 -1.83896 1.68264 -2.28989 0.01648 -0.97039 -2.88994 0.85492 -1.06464 2.12834 -1.91580 0.20656 0.25911 2.49815 -1.66267 1.28255 -0.25634 -2.50756 -0.59471 -2.13360 1.89836 1.53646 -2.78634 -0.31791 1.64247 -0.18532 -2.42267 1.66514 -1.98416 2.06167 -0.13370 -0.84989 1.13927 -3.00145 -1.01229 1.13413 3.12329 -0.58073 1.31206 -1.09642 2.84825 0.82956 -1.02704 0.96635 0.96692 2.96031 3.07964 -1.21017 -1.42727 0.52887 -3.10444 -1.14830 0.85375 2.80990 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000029 0.114014 0.021813 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.245300e-05 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 600.6414757429 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) -0.0244216435 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.981247 0.000000 0.979862 1.546547 0.000000 3.657487 4.244579 3.608002 0.000000 1.705189 2.154588 2.178714 2.297300 0.000000 3.307186 2.358987 3.603231 6.367331 4.332086 0.000000 4.365126 4.705520 3.664307 3.094985 4.005102 6.260817 0.000000 4.367221 4.515806 3.763041 3.288842 3.935979 5.826860 0.979567 0.000000 3.724974 3.228297 3.244219 5.374005 4.356008 3.180698 3.847499 3.315050 0.000000 3.960035 3.538279 3.510898 4.907254 4.195645 3.769255 3.338414 2.627102 0.979727 0.000000 4.206501 4.668838 3.648525 2.203950 3.536861 6.476133 0.981778 1.555673 4.440829 3.912427 0.000000 3.229940 2.958658 2.557810 4.932321 4.004048 3.462338 3.328483 3.028521 0.977823 1.537326 3.918839 0.000000 2.697394 3.070070 3.086623 1.769502 0.993504 5.088382 4.062910 3.949286 4.916978 4.573730 3.435909 4.644161 0.000000 3.139191 3.518619 3.716351 2.368793 1.565835 5.488305 4.988528 4.905106 5.747554 5.451188 4.303326 5.492040 0.965395 0.000000 4.390045 5.010685 4.163903 0.983464 3.206872 7.109995 2.786897 3.168364 5.746881 5.231624 1.806474 5.250869 2.747224 3.330859 0.000000 4.514204 5.271897 4.265017 1.546436 3.510761 7.495105 3.239442 3.817040 6.251470 5.848186 2.312301 5.638212 3.192862 3.642572 0.965101 0.000000 2.795707 1.822872 3.107664 5.512651 3.552258 0.964961 5.513821 5.035513 2.744407 3.136050 5.673528 3.036634 4.237600 4.696722 6.262606 6.709963 0.000000 2.962019 2.115431 2.959788 5.386324 3.714754 1.550475 4.869313 4.353599 1.764127 2.230839 5.171849 2.166792 4.376307 5.002993 6.021144 6.502945 0.987137 0.000000 4.704871 4.479649 4.338370 4.207914 4.248463 5.164571 2.803739 1.830171 2.791033 1.820376 3.196198 3.077716 4.221891 5.119574 4.386791 5.193751 4.341677 3.652701 0.000000 5.662840 5.399972 5.295769 4.951599 5.158523 5.880945 3.415282 2.452685 3.435633 2.468834 3.848153 3.838539 5.048149 5.915010 5.038829 5.885162 5.091345 4.385465 0.964941 0.000000 4.471178 4.235273 4.298904 3.778741 3.740925 5.039495 3.207406 2.305323 3.254835 2.351763 3.315172 3.545094 3.571114 4.399376 4.109884 4.976087 4.135097 3.642308 0.987900 1.562307 0.000000 2.790074 3.111946 1.817051 4.134919 3.588056 4.551040 2.711176 2.988629 2.821659 3.081002 3.115848 1.862258 4.267314 5.079851 4.310341 4.412718 4.111569 3.530866 3.965354 4.815431 4.324390 0.000000 3.477437 3.868029 2.509423 4.805533 4.395323 5.207524 3.213192 3.659873 3.514555 3.866094 3.660969 2.540862 5.087238 5.858169 4.864192 4.816440 4.889632 4.311867 4.785226 5.577799 5.221953 0.964795 0.000000 3.247779 3.615499 2.346697 3.584827 3.574310 5.163512 1.731312 2.137291 3.054644 3.002401 2.201133 2.215703 4.048379 4.931964 3.601803 3.787706 4.583800 3.956679 3.436435 4.245724 3.833728 0.990392 1.568567 0.000000 4.395041 4.178410 4.583762 3.472830 3.218056 5.158343 4.315011 3.618752 4.418805 3.703694 4.044418 4.662504 2.751792 3.304233 4.078305 4.942665 4.204307 4.114356 2.726317 3.191155 1.742140 5.217231 6.164511 4.829227 0.000000 5.183311 5.061240 5.356269 3.586035 3.831526 6.119357 4.628554 3.971473 5.262633 4.476324 4.254703 5.479930 3.162943 3.607418 4.071348 4.980713 5.166483 5.071109 3.200908 3.478717 2.254565 5.913501 6.833943 5.411826 0.965301 0.000000 3.666427 3.607023 3.927391 2.686107 2.308760 4.980628 4.060667 3.546950 4.452772 3.859031 3.643705 4.510232 1.769462 2.351670 3.432674 4.214127 4.025140 4.028162 3.110050 3.767149 2.222005 4.761935 5.694136 4.416792 0.984255 1.546579 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:-.915,.8985,-2.0133;-1.639,1.1447,-1.3986;-.8382,-.0734,-1.915;2.5331,.6119,-.8275;.475,1.5368,-1.2595;-3.7735,1.3919,-.425;1.3974,-2.0861,.1774;.9849,-1.6713,.9631;-2.2831,-1.1441,.7851;-1.5248,-1.0252,1.3939;2.0502,-1.4269,-.1439;-1.8669,-1.472,-.0367;1.2809,1.8612,-.7776;1.5005,2.7165,-1.1679;3.1612,-.1416,-.758;3.411,-.3443,-1.6679;-2.8725,1.393,-.0796;-2.7353,.4867,.2868;.0538,-.7907,2.2697;.1675,-1.0528,3.1913;.3376,.1539,2.2137;-.7383,-1.8331,-1.4733;-.8365,-2.5775,-2.0793;.0828,-2.0021,-.946;.7964,1.8106,1.9307;1.6417,1.9871,2.3622;.9842,1.8756,.9668; 0.7646601 0.6017437 0.5779999 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= 2.54D-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 -688.327490149008 -688.327490149 1 6.859635409076e+02 -2.829260318217e+03 8.543415576880e+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. 8236 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1118952196. 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= 3.80D+01 1.18D+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= 1.18D+00 1.30D-01. 81 vectors produced by pass 2 Test12= 1.40D-14 1.19D-09 XBig12= 1.31D-02 1.10D-02. 81 vectors produced by pass 3 Test12= 1.40D-14 1.19D-09 XBig12= 3.99D-05 5.76D-04. 81 vectors produced by pass 4 Test12= 1.40D-14 1.19D-09 XBig12= 5.61D-08 2.26D-05. 47 vectors produced by pass 5 Test12= 1.40D-14 1.19D-09 XBig12= 5.78D-11 6.14D-07. 4 vectors produced by pass 6 Test12= 1.40D-14 1.19D-09 XBig12= 3.85D-14 2.60D-08. 1 vectors produced by pass 7 Test12= 1.40D-14 1.19D-09 XBig12= 3.47D-17 1.25D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 457 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 99.238 -0.331 98.907 0.139 0.121 98.705 91.497 -0.221 91.511 0.500 0.393 92.254 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3641.200S Sat Oct 1 14:40:17 2022 -19.12966 -19.12806 -19.12642 -19.12463 -19.12258 -19.12039 -19.11400 -19.11351 -19.11234 -1.02785 -1.02023 -1.01866 -1.01345 -1.00957 -1.00348 -0.99900 -0.99410 -0.98957 -0.54094 -0.53873 -0.53721 -0.53204 -0.53030 -0.52912 -0.52549 -0.52131 -0.52009 -0.44145 -0.42870 -0.42013 -0.41199 -0.39964 -0.39094 -0.38648 -0.38412 -0.36577 -0.33116 -0.32709 -0.32664 -0.32323 -0.32190 -0.31976 -0.31813 -0.31530 -0.31432 0.00366 0.04040 0.04511 0.04867 0.07077 0.08176 0.09515 0.10017 0.10423 0.11772 0.12564 0.12783 0.13517 0.14008 0.14537 0.15389 0.15708 0.16920 0.17407 0.17713 0.18282 0.18785 0.19127 0.20970 0.21435 0.21652 0.21759 0.22334 0.23868 0.24104 0.24494 0.24995 0.25872 0.26499 0.27366 0.27575 0.27966 0.28460 0.28787 0.29303 0.29406 0.30161 0.30398 0.31297 0.34430 0.35574 0.37477 0.37823 0.40375 0.43521 0.44872 0.45775 0.46872 0.49516 0.51483 0.52634 0.53042 0.53621 0.54697 0.56271 0.57201 0.57574 0.58030 0.60026 0.61224 0.61683 0.62214 0.64160 0.64757 0.66947 0.67827 0.68200 0.94635 0.95554 0.96509 0.97145 0.98314 0.99609 0.99864 1.00270 1.01251 1.03095 1.03171 1.04090 1.04569 1.05589 1.06882 1.07092 1.08104 1.08426 1.09010 1.09212 1.10130 1.10831 1.11205 1.12704 1.13705 1.14509 1.15062 1.22730 1.23699 1.24831 1.25528 1.27295 1.27884 1.29489 1.30286 1.31362 1.31936 1.32786 1.33732 1.35596 1.37338 1.38562 1.39871 1.39987 1.41738 1.42923 1.43446 1.46210 1.47331 1.48694 1.49446 1.52212 1.53902 1.55359 1.57731 1.58609 1.60555 1.62588 1.63772 1.64916 1.65760 1.66957 1.69651 1.71628 1.72875 1.75179 1.76372 1.78415 1.78845 1.80439 1.83573 1.85397 2.01795 2.03519 2.04099 2.04876 2.05232 2.05737 2.19565 2.24540 2.27762 2.29426 2.29981 2.32621 2.35313 2.36254 2.37862 2.40512 2.42599 2.45557 2.53941 2.56404 2.57667 2.59684 2.59896 2.62876 2.68587 2.69536 2.70781 2.72219 2.73272 2.74264 2.77181 2.78606 2.81030 2.83284 2.84294 2.87268 3.06473 3.07749 3.08179 3.09166 3.09670 3.10183 3.10828 3.11857 3.11898 3.12373 3.13166 3.14946 3.15722 3.16032 3.16809 3.17368 3.18493 3.18976 3.29348 3.30482 3.30694 3.31659 3.32467 3.32744 3.34967 3.36349 3.38110 3.67506 3.68988 3.70429 3.71551 3.72592 3.73008 3.74142 3.75422 3.76642 3.89935 3.90437 3.91741 3.91802 3.93434 3.93491 3.93697 3.94335 3.95660 4.99506 5.00968 5.01499 5.01985 5.02424 5.03319 5.04065 5.04280 5.06168 5.37381 5.38716 5.41702 5.42140 5.45000 5.45198 5.46910 5.48030 5.50248 5.64865 5.66616 5.66813 5.67494 5.67726 5.68648 5.70415 5.74527 5.76637 49.87878 49.88011 49.89514 49.91923 49.92471 49.93124 49.93703 49.94777 49.97160 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 -0.765081 0.393581 0.384646 0.419299 0.431597 0.327056 -0.770263 0.375985 -0.746403 0.396335 0.409061 0.362125 -0.764862 0.336583 -0.746380 0.318709 -0.760911 0.410507 -0.768973 0.341482 0.427686 -0.771847 0.352156 0.406433 -0.732045 0.317519 0.416008 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 0.013145 0.014782 0.012057 0.003317 -0.008372 -0.023348 0.000195 -0.013259 0.001482 -0.00000 1.17775464e+00 4.05465881e-01 -4.59740488e-01 9.92378876e+01 -3.31377345e-01 9.89071618e+01 1.39086037e-01 1.21474495e-01 9.87046631e+01 -15.2055 -13.3927 -0.0005 0.0007 0.0011 5.5946 22.7167 29.7660 41.4370 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 19.6841 29.5570 41.3738 48.0516 55.6356 60.5754 65.4324 74.3502 99.7093 165.1271 172.7705 179.4514 187.3972 193.7930 204.2322 215.5355 224.0969 231.1729 239.6218 245.9326 252.7207 263.2742 265.9531 268.8393 281.8144 287.0268 307.0013 396.2275 416.6414 438.3780 441.0722 482.4720 513.0915 542.9370 550.9758 580.8235 619.7234 642.8307 672.5745 695.9106 710.0436 731.7834 746.0549 774.3412 790.5865 835.2430 866.7537 908.1867 1598.2066 1603.0112 1609.2345 1617.1425 1618.2708 1631.5717 1645.6391 1653.2219 1659.1973 3203.3541 3266.2349 3313.9758 3334.5022 3399.4074 3434.5567 3468.3008 3478.0723 3499.6387 3510.7936 3527.2533 3555.9140 3825.4872 3826.9945 3829.1356 3830.7905 3831.6840 3835.1163 5.2743 5.5354 6.6536 5.7364 6.2085 6.8456 6.3393 6.8441 7.5357 3.3223 2.6012 4.9569 4.6384 5.1429 4.9829 4.8500 4.4986 1.5568 2.2609 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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:.5699,-2.2862,-.3912;1.4653,-1.9444,-.1811;.2746,-1.7349,-1.1455;-2.4135,-.7282,1.0405;-.369,-1.7708,.9356;3.7676,-1.4463,-.3094;-1.7884,1.2926,-1.2189;-1.0963,1.7397,-.689;2.0391,.9712,-1.4428;1.5187,1.5331,-.8317;-2.3104,.7744,-.5685;1.3566,.4521,-1.9127;-.9136,-1.4113,1.6848;-.9993,-2.1303,2.3232;-3.1741,-.2432,.6488;-3.692,-.9169,.1913;3.0166,-1.0437,.1435;2.7504,-.2818,-.4249;.3318,2.3661,.2688;.3949,3.309,.4638;.2949,1.905,1.1417;-.1559,-.5102,-2.4169;-.4103,-.7021,-3.3276;-.8295,.1226,-2.0608;.219,.9301,2.5835;-.4131,1.3193,3.2006;-.1864,.0763,2.3087; 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:.5699,-2.2862,-.3912;1.4653,-1.9444,-.1811;.2746,-1.7349,-1.1455;-2.4135,-.7282,1.0405;-.369,-1.7708,.9356;3.7676,-1.4463,-.3094;-1.7884,1.2926,-1.2189;-1.0963,1.7397,-.689;2.0391,.9712,-1.4428;1.5187,1.5331,-.8317;-2.3104,.7744,-.5685;1.3566,.4521,-1.9127;-.9136,-1.4113,1.6848;-.9993,-2.1303,2.3232;-3.1741,-.2432,.6488;-3.692,-.9169,.1913;3.0166,-1.0437,.1435;2.7504,-.2818,-.4249;.3318,2.3661,.2688;.3949,3.309,.4638;.2949,1.905,1.1417;-.1559,-.5102,-2.4169;-.4103,-.7021,-3.3276;-.8295,.1226,-2.0608;.219,.9301,2.5835;-.4131,1.3193,3.2006;-.1864,.0763,2.3087; 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 CONF85 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 45 600.6414757429 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) -0.0244216435 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.981247 0.000000 0.979862 1.546547 0.000000 3.657487 4.244579 3.608002 0.000000 1.705189 2.154588 2.178714 2.297300 0.000000 3.307186 2.358987 3.603231 6.367331 4.332086 0.000000 4.365126 4.705520 3.664307 3.094985 4.005102 6.260817 0.000000 4.367221 4.515806 3.763041 3.288842 3.935979 5.826860 0.979567 0.000000 3.724974 3.228297 3.244219 5.374005 4.356008 3.180698 3.847499 3.315050 0.000000 3.960035 3.538279 3.510898 4.907254 4.195645 3.769255 3.338414 2.627102 0.979727 0.000000 4.206501 4.668838 3.648525 2.203950 3.536861 6.476133 0.981778 1.555673 4.440829 3.912427 0.000000 3.229940 2.958658 2.557810 4.932321 4.004048 3.462338 3.328483 3.028521 0.977823 1.537326 3.918839 0.000000 2.697394 3.070070 3.086623 1.769502 0.993504 5.088382 4.062910 3.949286 4.916978 4.573730 3.435909 4.644161 0.000000 3.139191 3.518619 3.716351 2.368793 1.565835 5.488305 4.988528 4.905106 5.747554 5.451188 4.303326 5.492040 0.965395 0.000000 4.390045 5.010685 4.163903 0.983464 3.206872 7.109995 2.786897 3.168364 5.746881 5.231624 1.806474 5.250869 2.747224 3.330859 0.000000 4.514204 5.271897 4.265017 1.546436 3.510761 7.495105 3.239442 3.817040 6.251470 5.848186 2.312301 5.638212 3.192862 3.642572 0.965101 0.000000 2.795707 1.822872 3.107664 5.512651 3.552258 0.964961 5.513821 5.035513 2.744407 3.136050 5.673528 3.036634 4.237600 4.696722 6.262606 6.709963 0.000000 2.962019 2.115431 2.959788 5.386324 3.714754 1.550475 4.869313 4.353599 1.764127 2.230839 5.171849 2.166792 4.376307 5.002993 6.021144 6.502945 0.987137 0.000000 4.704871 4.479649 4.338370 4.207914 4.248463 5.164571 2.803739 1.830171 2.791033 1.820376 3.196198 3.077716 4.221891 5.119574 4.386791 5.193751 4.341677 3.652701 0.000000 5.662840 5.399972 5.295769 4.951599 5.158523 5.880945 3.415282 2.452685 3.435633 2.468834 3.848153 3.838539 5.048149 5.915010 5.038829 5.885162 5.091345 4.385465 0.964941 0.000000 4.471178 4.235273 4.298904 3.778741 3.740925 5.039495 3.207406 2.305323 3.254835 2.351763 3.315172 3.545094 3.571114 4.399376 4.109884 4.976087 4.135097 3.642308 0.987900 1.562307 0.000000 2.790074 3.111946 1.817051 4.134919 3.588056 4.551040 2.711176 2.988629 2.821659 3.081002 3.115848 1.862258 4.267314 5.079851 4.310341 4.412718 4.111569 3.530866 3.965354 4.815431 4.324390 0.000000 3.477437 3.868029 2.509423 4.805533 4.395323 5.207524 3.213192 3.659873 3.514555 3.866094 3.660969 2.540862 5.087238 5.858169 4.864192 4.816440 4.889632 4.311867 4.785226 5.577799 5.221953 0.964795 0.000000 3.247779 3.615499 2.346697 3.584827 3.574310 5.163512 1.731312 2.137291 3.054644 3.002401 2.201133 2.215703 4.048379 4.931964 3.601803 3.787706 4.583800 3.956679 3.436435 4.245724 3.833728 0.990392 1.568567 0.000000 4.395041 4.178410 4.583762 3.472830 3.218056 5.158343 4.315011 3.618752 4.418805 3.703694 4.044418 4.662504 2.751792 3.304233 4.078305 4.942665 4.204307 4.114356 2.726317 3.191155 1.742140 5.217231 6.164511 4.829227 0.000000 5.183311 5.061240 5.356269 3.586035 3.831526 6.119357 4.628554 3.971473 5.262633 4.476324 4.254703 5.479930 3.162943 3.607418 4.071348 4.980713 5.166483 5.071109 3.200908 3.478717 2.254565 5.913501 6.833943 5.411826 0.965301 0.000000 3.666427 3.607023 3.927391 2.686107 2.308760 4.980628 4.060667 3.546950 4.452772 3.859031 3.643705 4.510232 1.769462 2.351670 3.432674 4.214127 4.025140 4.028162 3.110050 3.767149 2.222005 4.761935 5.694136 4.416792 0.984255 1.546579 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:-.915,.8985,-2.0133;-1.639,1.1447,-1.3986;-.8382,-.0734,-1.915;2.5331,.6119,-.8275;.475,1.5368,-1.2595;-3.7735,1.3919,-.425;1.3974,-2.0861,.1774;.9849,-1.6713,.9631;-2.2831,-1.1441,.7851;-1.5248,-1.0252,1.3939;2.0502,-1.4269,-.1439;-1.8669,-1.472,-.0367;1.2809,1.8612,-.7776;1.5005,2.7165,-1.1679;3.1612,-.1416,-.758;3.411,-.3443,-1.6679;-2.8725,1.393,-.0796;-2.7353,.4867,.2868;.0538,-.7907,2.2697;.1675,-1.0528,3.1913;.3376,.1539,2.2137;-.7383,-1.8331,-1.4733;-.8365,-2.5775,-2.0793;.0828,-2.0021,-.946;.7964,1.8106,1.9307;1.6417,1.9871,2.3622;.9842,1.8756,.9668; 0.7646601 0.6017437 0.5779999 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= 2.54D-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 -688.327490148998 -688.327490148985 0.000000000013 -688.327490149 2 6.859635435328e+02 -2.829260320910e+03 8.543415577556e+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. PT97.600S Sat Oct 1 14:40:30 2022 -19.12966 -19.12806 -19.12642 -19.12463 -19.12258 -19.12039 -19.11400 -19.11351 -19.11234 -1.02785 -1.02023 -1.01866 -1.01345 -1.00957 -1.00348 -0.99900 -0.99410 -0.98957 -0.54094 -0.53873 -0.53721 -0.53204 -0.53030 -0.52912 -0.52549 -0.52131 -0.52009 -0.44145 -0.42870 -0.42013 -0.41199 -0.39964 -0.39094 -0.38648 -0.38412 -0.36577 -0.33116 -0.32709 -0.32664 -0.32323 -0.32190 -0.31976 -0.31813 -0.31530 -0.31432 0.00366 0.04040 0.04511 0.04867 0.07077 0.08176 0.09515 0.10017 0.10423 0.11772 0.12564 0.12783 0.13517 0.14008 0.14537 0.15389 0.15708 0.16920 0.17407 0.17713 0.18282 0.18785 0.19127 0.20970 0.21435 0.21652 0.21759 0.22334 0.23868 0.24104 0.24494 0.24995 0.25872 0.26499 0.27366 0.27575 0.27966 0.28460 0.28787 0.29303 0.29406 0.30161 0.30398 0.31297 0.34430 0.35574 0.37477 0.37823 0.40375 0.43521 0.44872 0.45775 0.46872 0.49516 0.51483 0.52634 0.53042 0.53621 0.54697 0.56271 0.57201 0.57574 0.58030 0.60026 0.61224 0.61683 0.62214 0.64160 0.64757 0.66947 0.67827 0.68200 0.94635 0.95554 0.96509 0.97145 0.98314 0.99609 0.99864 1.00270 1.01251 1.03095 1.03171 1.04090 1.04569 1.05589 1.06882 1.07092 1.08104 1.08426 1.09010 1.09212 1.10130 1.10831 1.11205 1.12704 1.13705 1.14509 1.15062 1.22730 1.23699 1.24831 1.25528 1.27295 1.27884 1.29489 1.30286 1.31362 1.31936 1.32786 1.33732 1.35596 1.37338 1.38562 1.39871 1.39987 1.41738 1.42923 1.43446 1.46210 1.47331 1.48694 1.49446 1.52212 1.53902 1.55359 1.57731 1.58609 1.60555 1.62588 1.63772 1.64916 1.65760 1.66957 1.69651 1.71628 1.72875 1.75179 1.76372 1.78415 1.78845 1.80439 1.83573 1.85397 2.01795 2.03519 2.04099 2.04876 2.05232 2.05737 2.19565 2.24540 2.27762 2.29426 2.29981 2.32621 2.35313 2.36254 2.37862 2.40512 2.42599 2.45557 2.53941 2.56404 2.57667 2.59684 2.59896 2.62876 2.68587 2.69536 2.70781 2.72219 2.73272 2.74264 2.77181 2.78606 2.81030 2.83284 2.84294 2.87268 3.06473 3.07749 3.08179 3.09166 3.09670 3.10183 3.10828 3.11857 3.11898 3.12373 3.13166 3.14946 3.15722 3.16032 3.16809 3.17368 3.18493 3.18976 3.29348 3.30482 3.30694 3.31659 3.32467 3.32744 3.34967 3.36349 3.38110 3.67506 3.68988 3.70429 3.71551 3.72592 3.73008 3.74142 3.75422 3.76642 3.89935 3.90437 3.91741 3.91802 3.93434 3.93491 3.93697 3.94335 3.95660 4.99506 5.00968 5.01499 5.01985 5.02424 5.03319 5.04065 5.04280 5.06168 5.37381 5.38716 5.41702 5.42140 5.45000 5.45198 5.46910 5.48030 5.50248 5.64865 5.66616 5.66813 5.67494 5.67726 5.68648 5.70415 5.74527 5.76637 49.87878 49.88011 49.89514 49.91923 49.92471 49.93124 49.93703 49.94777 49.97160 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 -0.765082 0.393581 0.384646 0.419299 0.431597 0.327056 -0.770263 0.375985 -0.746404 0.396336 0.409061 0.362125 -0.764862 0.336582 -0.746379 0.318708 -0.760911 0.410507 -0.768973 0.341482 0.427686 -0.771847 0.352155 0.406433 -0.732045 0.317519 0.416008 -0.00000 2.9936 1.0306 -1.1685 3.3748 -62.1675 -61.3161 -48.2335 10.4881 2.9211 3.1614 -4.9284 -4.0771 9.0055 10.4881 2.9211 3.1614 -33.3533 20.0643 47.2893 16.6855 35.5247 -35.9254 39.6665 -27.6310 -32.2159 0.5068 -1188.7186 -806.9914 -620.6582 -54.3308 23.6496 123.1991 13.3002 -0.3551 17.8099 -358.2050 -271.2003 -212.4025 29.1181 23.8075 39.1354 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF85 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3274901 RMSD=6.785e-09 Dipole=-1.111719,-0.4615908,0.5602561 Quadrupole=-7.3939325,2.091869,5.3020634,4.4195883,-4.1098355,4.9762218 PG=C01 [X(H18O9)] 0 0.5698689045 -2.2861991398 -0.3911807898 0 1.465345046 -1.9443851495 -0.1811068561 0 0.2746117496 -1.734892927 -1.1455113594 0 -2.4134534825 -0.7282040668 1.0404801286 0 -0.3690430098 -1.7707897603 0.9356455232 0 3.7675805986 -1.4463031463 -0.309353396 0 -1.7884113692 1.292597841 -1.2188596506 0 -1.0963349946 1.7396751587 -0.6890439837 0 2.039098923 0.971242623 -1.4427818961 0 1.5187456 1.5331475149 -0.8317499649 0 -2.3103708978 0.7744252115 -0.5685186052 0 1.3565832203 0.4521410718 -1.9127211667 0 -0.9136401154 -1.4112654254 1.6847829606 0 -0.9993052038 -2.1303350285 2.3232097508 0 -3.1740712438 -0.2431914253 0.6487841416 0 -3.6920217266 -0.9168689999 0.191284162 0 3.0165716797 -1.0437200445 0.1434850377 0 2.7504355142 -0.2818171016 -0.4249475614 0 0.3318319703 2.366063237 0.2688205504 0 0.3949085205 3.3089867771 0.4638296748 0 0.2948636108 1.904978848 1.141735395 0 -0.1559222422 -0.5102106009 -2.4169157519 0 -0.4103135986 -0.7020886007 -3.3275734145 0 -0.8294614174 0.122579581 -2.0608290123 0 0.2189773766 0.9300522147 2.5835433754 0 -0.4131256232 1.3193158046 3.2005729587 0 -0.1864350433 0.076332814 2.3086593776 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:.5699,-2.2862,-.3912;1.4653,-1.9444,-.1811;.2746,-1.7349,-1.1455;-2.4135,-.7282,1.0405;-.369,-1.7708,.9356;3.7676,-1.4463,-.3094;-1.7884,1.2926,-1.2189;-1.0963,1.7397,-.689;2.0391,.9712,-1.4428;1.5187,1.5331,-.8317;-2.3104,.7744,-.5685;1.3566,.4521,-1.9127;-.9136,-1.4113,1.6848;-.9993,-2.1303,2.3232;-3.1741,-.2432,.6488;-3.692,-.9169,.1913;3.0166,-1.0437,.1435;2.7504,-.2818,-.4249;.3318,2.3661,.2688;.3949,3.309,.4638;.2949,1.905,1.1417;-.1559,-.5102,-2.4169;-.4103,-.7021,-3.3276;-.8295,.1226,-2.0608;.219,.9301,2.5835;-.4131,1.3193,3.2006;-.1864,.0763,2.3087; 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 CONF85 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 45 600.6414757429 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) -0.0244216435 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.981247 0.000000 0.979862 1.546547 0.000000 3.657487 4.244579 3.608002 0.000000 1.705189 2.154588 2.178714 2.297300 0.000000 3.307186 2.358987 3.603231 6.367331 4.332086 0.000000 4.365126 4.705520 3.664307 3.094985 4.005102 6.260817 0.000000 4.367221 4.515806 3.763041 3.288842 3.935979 5.826860 0.979567 0.000000 3.724974 3.228297 3.244219 5.374005 4.356008 3.180698 3.847499 3.315050 0.000000 3.960035 3.538279 3.510898 4.907254 4.195645 3.769255 3.338414 2.627102 0.979727 0.000000 4.206501 4.668838 3.648525 2.203950 3.536861 6.476133 0.981778 1.555673 4.440829 3.912427 0.000000 3.229940 2.958658 2.557810 4.932321 4.004048 3.462338 3.328483 3.028521 0.977823 1.537326 3.918839 0.000000 2.697394 3.070070 3.086623 1.769502 0.993504 5.088382 4.062910 3.949286 4.916978 4.573730 3.435909 4.644161 0.000000 3.139191 3.518619 3.716351 2.368793 1.565835 5.488305 4.988528 4.905106 5.747554 5.451188 4.303326 5.492040 0.965395 0.000000 4.390045 5.010685 4.163903 0.983464 3.206872 7.109995 2.786897 3.168364 5.746881 5.231624 1.806474 5.250869 2.747224 3.330859 0.000000 4.514204 5.271897 4.265017 1.546436 3.510761 7.495105 3.239442 3.817040 6.251470 5.848186 2.312301 5.638212 3.192862 3.642572 0.965101 0.000000 2.795707 1.822872 3.107664 5.512651 3.552258 0.964961 5.513821 5.035513 2.744407 3.136050 5.673528 3.036634 4.237600 4.696722 6.262606 6.709963 0.000000 2.962019 2.115431 2.959788 5.386324 3.714754 1.550475 4.869313 4.353599 1.764127 2.230839 5.171849 2.166792 4.376307 5.002993 6.021144 6.502945 0.987137 0.000000 4.704871 4.479649 4.338370 4.207914 4.248463 5.164571 2.803739 1.830171 2.791033 1.820376 3.196198 3.077716 4.221891 5.119574 4.386791 5.193751 4.341677 3.652701 0.000000 5.662840 5.399972 5.295769 4.951599 5.158523 5.880945 3.415282 2.452685 3.435633 2.468834 3.848153 3.838539 5.048149 5.915010 5.038829 5.885162 5.091345 4.385465 0.964941 0.000000 4.471178 4.235273 4.298904 3.778741 3.740925 5.039495 3.207406 2.305323 3.254835 2.351763 3.315172 3.545094 3.571114 4.399376 4.109884 4.976087 4.135097 3.642308 0.987900 1.562307 0.000000 2.790074 3.111946 1.817051 4.134919 3.588056 4.551040 2.711176 2.988629 2.821659 3.081002 3.115848 1.862258 4.267314 5.079851 4.310341 4.412718 4.111569 3.530866 3.965354 4.815431 4.324390 0.000000 3.477437 3.868029 2.509423 4.805533 4.395323 5.207524 3.213192 3.659873 3.514555 3.866094 3.660969 2.540862 5.087238 5.858169 4.864192 4.816440 4.889632 4.311867 4.785226 5.577799 5.221953 0.964795 0.000000 3.247779 3.615499 2.346697 3.584827 3.574310 5.163512 1.731312 2.137291 3.054644 3.002401 2.201133 2.215703 4.048379 4.931964 3.601803 3.787706 4.583800 3.956679 3.436435 4.245724 3.833728 0.990392 1.568567 0.000000 4.395041 4.178410 4.583762 3.472830 3.218056 5.158343 4.315011 3.618752 4.418805 3.703694 4.044418 4.662504 2.751792 3.304233 4.078305 4.942665 4.204307 4.114356 2.726317 3.191155 1.742140 5.217231 6.164511 4.829227 0.000000 5.183311 5.061240 5.356269 3.586035 3.831526 6.119357 4.628554 3.971473 5.262633 4.476324 4.254703 5.479930 3.162943 3.607418 4.071348 4.980713 5.166483 5.071109 3.200908 3.478717 2.254565 5.913501 6.833943 5.411826 0.965301 0.000000 3.666427 3.607023 3.927391 2.686107 2.308760 4.980628 4.060667 3.546950 4.452772 3.859031 3.643705 4.510232 1.769462 2.351670 3.432674 4.214127 4.025140 4.028162 3.110050 3.767149 2.222005 4.761935 5.694136 4.416792 0.984255 1.546579 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:-.915,.8985,-2.0133;-1.639,1.1447,-1.3986;-.8382,-.0734,-1.915;2.5331,.6119,-.8275;.475,1.5368,-1.2595;-3.7735,1.3919,-.425;1.3974,-2.0861,.1774;.9849,-1.6713,.9631;-2.2831,-1.1441,.7851;-1.5248,-1.0252,1.3939;2.0502,-1.4269,-.1439;-1.8669,-1.472,-.0367;1.2809,1.8612,-.7776;1.5005,2.7165,-1.1679;3.1612,-.1416,-.758;3.411,-.3443,-1.6679;-2.8725,1.393,-.0796;-2.7353,.4867,.2868;.0538,-.7907,2.2697;.1675,-1.0528,3.1913;.3376,.1539,2.2137;-.7383,-1.8331,-1.4733;-.8365,-2.5775,-2.0793;.0828,-2.0021,-.946;.7964,1.8106,1.9307;1.6417,1.9871,2.3622;.9842,1.8756,.9668; 0.7646601 0.6017437 0.5779999 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= 2.54D-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 -688.327490148998 -688.327490148996 0.000000000002 -688.327490149 2 6.859635435328e+02 -2.829260320910e+03 8.543415577556e+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 7.8000 158.95 0.0092 0.000 44 46 0.33421 45 46 0.59528 -688.040844540 2 Singlet-A 7.8306 158.33 0.0579 0.000 44 46 0.59645 45 46 -0.32448 45 47 -0.10259 3 Singlet-A 7.9004 156.93 0.0306 0.000 41 46 0.12269 43 46 0.66581 4 Singlet-A 7.9329 156.29 0.0049 0.000 40 46 0.13988 41 46 0.48541 42 46 0.42737 5 Singlet-A 7.9759 155.45 0.0191 0.000 40 46 -0.17004 41 46 -0.39155 42 46 0.50154 42 47 0.11965 6 Singlet-A 8.0127 154.74 0.1029 0.000 40 46 0.63467 40 47 -0.12090 41 46 -0.21537 7 Singlet-A 8.0741 153.56 0.0313 0.000 38 46 0.60985 39 46 -0.27062 8 Singlet-A 8.1278 152.54 0.1224 0.000 38 46 0.26623 39 46 0.60753 39 47 0.11043 9 Singlet-A 8.2151 150.92 0.2015 0.000 37 46 0.67323 10 Singlet-A 8.7994 140.90 0.0380 0.000 42 46 -0.14896 42 47 0.34619 42 49 -0.19173 42 50 0.13218 44 47 -0.22978 45 46 -0.10177 45 47 0.40029 45 49 -0.13420 11 Singlet-A 8.9004 139.30 0.0208 0.000 40 46 -0.10712 40 47 -0.11027 40 48 -0.12252 41 47 0.11836 42 47 -0.24496 43 47 0.12642 44 47 0.22768 44 48 0.18655 45 47 0.45542 12 Singlet-A 8.9092 139.16 0.0078 0.000 40 47 -0.11566 40 48 -0.11056 42 47 0.34129 44 47 0.44414 44 48 0.12744 45 47 -0.17516 45 48 0.13330 13 Singlet-A 8.9630 138.33 0.0153 0.000 43 47 0.46872 44 47 -0.19487 44 48 0.27674 44 49 -0.10423 45 47 -0.17395 45 48 0.18445 14 Singlet-A 8.9728 138.18 0.0065 0.000 36 46 0.12928 41 47 -0.12541 42 47 0.13728 43 47 0.41798 44 47 0.22337 44 48 -0.28647 45 48 -0.29991 15 Singlet-A 9.0274 137.34 0.0188 0.000 40 46 -0.12293 40 47 -0.31965 41 47 -0.11217 41 48 0.41326 42 48 0.12656 43 48 0.13322 44 47 -0.11836 44 49 -0.13945 45 48 -0.17083 16 Singlet-A 9.0494 137.01 0.0235 0.000 38 47 -0.13523 39 46 0.11301 39 47 -0.13801 39 48 0.14658 40 48 -0.26593 40 50 0.11444 41 47 0.41106 43 48 0.10689 44 47 -0.15940 44 48 -0.20916 45 48 -0.12566 17 Singlet-A 9.0551 136.92 0.0330 0.000 38 48 0.11553 39 47 -0.16448 39 48 0.10891 40 48 0.13110 41 47 -0.13105 42 48 -0.12055 43 47 0.14043 43 48 0.16549 44 48 -0.23665 45 48 0.46560 18 Singlet-A 9.0807 136.54 0.0182 0.000 36 46 0.19759 39 47 0.21201 39 48 -0.21621 40 47 0.17524 41 47 0.19169 41 48 0.15176 41 49 0.10613 43 47 -0.13227 43 49 0.22558 44 48 -0.17146 44 49 -0.20387 45 48 0.13355 19 Singlet-A 9.0902 136.39 0.0121 0.000 36 46 0.22570 38 48 0.10742 39 47 -0.18098 39 48 0.11803 40 47 0.21667 40 48 0.19493 41 49 0.10372 43 48 0.14932 44 48 0.33664 44 49 -0.23146 45 48 -0.17239 20 Singlet-A 9.1191 135.96 0.0297 0.000 39 48 -0.10444 42 49 -0.15042 43 49 -0.19916 44 49 -0.18490 45 49 0.56126 PT2874.900S Sat Oct 1 14:46:33 2022 -19.12966 -19.12806 -19.12642 -19.12463 -19.12258 -19.12039 -19.11400 -19.11351 -19.11234 -1.02785 -1.02023 -1.01866 -1.01345 -1.00957 -1.00348 -0.99900 -0.99410 -0.98957 -0.54094 -0.53873 -0.53721 -0.53204 -0.53030 -0.52912 -0.52549 -0.52131 -0.52009 -0.44145 -0.42870 -0.42013 -0.41199 -0.39964 -0.39094 -0.38648 -0.38412 -0.36577 -0.33116 -0.32709 -0.32664 -0.32323 -0.32190 -0.31976 -0.31813 -0.31530 -0.31432 0.00366 0.04040 0.04511 0.04867 0.07077 0.08176 0.09515 0.10017 0.10423 0.11772 0.12564 0.12783 0.13517 0.14008 0.14537 0.15389 0.15708 0.16920 0.17407 0.17713 0.18282 0.18785 0.19127 0.20970 0.21435 0.21652 0.21759 0.22334 0.23868 0.24104 0.24494 0.24995 0.25872 0.26499 0.27366 0.27575 0.27966 0.28460 0.28787 0.29303 0.29406 0.30161 0.30398 0.31297 0.34430 0.35574 0.37477 0.37823 0.40375 0.43521 0.44872 0.45775 0.46872 0.49516 0.51483 0.52634 0.53042 0.53621 0.54697 0.56271 0.57201 0.57574 0.58030 0.60026 0.61224 0.61683 0.62214 0.64160 0.64757 0.66947 0.67827 0.68200 0.94635 0.95554 0.96509 0.97145 0.98314 0.99609 0.99864 1.00270 1.01251 1.03095 1.03171 1.04090 1.04569 1.05589 1.06882 1.07092 1.08104 1.08426 1.09010 1.09212 1.10130 1.10831 1.11205 1.12704 1.13705 1.14509 1.15062 1.22730 1.23699 1.24831 1.25528 1.27295 1.27884 1.29489 1.30286 1.31362 1.31936 1.32786 1.33732 1.35596 1.37338 1.38562 1.39871 1.39987 1.41738 1.42923 1.43446 1.46210 1.47331 1.48694 1.49446 1.52212 1.53902 1.55359 1.57731 1.58609 1.60555 1.62588 1.63772 1.64916 1.65760 1.66957 1.69651 1.71628 1.72875 1.75179 1.76372 1.78415 1.78845 1.80439 1.83573 1.85397 2.01795 2.03519 2.04099 2.04876 2.05232 2.05737 2.19565 2.24540 2.27762 2.29426 2.29981 2.32621 2.35313 2.36254 2.37862 2.40512 2.42599 2.45557 2.53941 2.56404 2.57667 2.59684 2.59896 2.62876 2.68587 2.69536 2.70781 2.72219 2.73272 2.74264 2.77181 2.78606 2.81030 2.83284 2.84294 2.87268 3.06473 3.07749 3.08179 3.09166 3.09670 3.10183 3.10828 3.11857 3.11898 3.12373 3.13166 3.14946 3.15722 3.16032 3.16809 3.17368 3.18493 3.18976 3.29348 3.30482 3.30694 3.31659 3.32467 3.32744 3.34967 3.36349 3.38110 3.67506 3.68988 3.70429 3.71551 3.72592 3.73008 3.74142 3.75422 3.76642 3.89935 3.90437 3.91741 3.91802 3.93434 3.93491 3.93697 3.94335 3.95660 4.99506 5.00968 5.01499 5.01985 5.02424 5.03319 5.04065 5.04280 5.06168 5.37381 5.38716 5.41702 5.42140 5.45000 5.45198 5.46910 5.48030 5.50248 5.64865 5.66616 5.66813 5.67494 5.67726 5.68648 5.70415 5.74527 5.76637 49.87878 49.88011 49.89514 49.91923 49.92471 49.93124 49.93703 49.94777 49.97160 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 -0.765082 0.393581 0.384646 0.419299 0.431597 0.327056 -0.770263 0.375985 -0.746404 0.396336 0.409061 0.362125 -0.764862 0.336582 -0.746379 0.318708 -0.760911 0.410507 -0.768973 0.341482 0.427686 -0.771847 0.352155 0.406433 -0.732045 0.317519 0.416008 -0.00000 2.9936 1.0306 -1.1685 3.3748 -62.1675 -61.3161 -48.2335 10.4881 2.9211 3.1614 -4.9284 -4.0771 9.0055 10.4881 2.9211 3.1614 -33.3533 20.0643 47.2893 16.6855 35.5247 -35.9254 39.6665 -27.6310 -32.2159 0.5068 -1188.7186 -806.9914 -620.6582 -54.3308 23.6496 123.1991 13.3002 -0.3551 17.8099 -358.2050 -271.2003 -212.4025 29.1181 23.8075 39.1354 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF85 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3274901 RMSD=6.785e-09 PG=C01 [X(H18O9)] 0 0.5698689045 -2.2861991398 -0.3911807898 0 1.465345046 -1.9443851495 -0.1811068561 0 0.2746117496 -1.734892927 -1.1455113594 0 -2.4134534825 -0.7282040668 1.0404801286 0 -0.3690430098 -1.7707897603 0.9356455232 0 3.7675805986 -1.4463031463 -0.309353396 0 -1.7884113692 1.292597841 -1.2188596506 0 -1.0963349946 1.7396751587 -0.6890439837 0 2.039098923 0.971242623 -1.4427818961 0 1.5187456 1.5331475149 -0.8317499649 0 -2.3103708978 0.7744252115 -0.5685186052 0 1.3565832203 0.4521410718 -1.9127211667 0 -0.9136401154 -1.4112654254 1.6847829606 0 -0.9993052038 -2.1303350285 2.3232097508 0 -3.1740712438 -0.2431914253 0.6487841416 0 -3.6920217266 -0.9168689999 0.191284162 0 3.0165716797 -1.0437200445 0.1434850377 0 2.7504355142 -0.2818171016 -0.4249475614 0 0.3318319703 2.366063237 0.2688205504 0 0.3949085205 3.3089867771 0.4638296748 0 0.2948636108 1.904978848 1.141735395 0 -0.1559222422 -0.5102106009 -2.4169157519 0 -0.4103135986 -0.7020886007 -3.3275734145 0 -0.8294614174 0.122579581 -2.0608290123 0 0.2189773766 0.9300522147 2.5835433754 0 -0.4131256232 1.3193158046 3.2005729587 0 -0.1864350433 0.076332814 2.3086593776 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:.5699,-2.2862,-.3912;1.4653,-1.9444,-.1811;.2746,-1.7349,-1.1455;-2.4135,-.7282,1.0405;-.369,-1.7708,.9356;3.7676,-1.4463,-.3094;-1.7884,1.2926,-1.2189;-1.0963,1.7397,-.689;2.0391,.9712,-1.4428;1.5187,1.5331,-.8317;-2.3104,.7744,-.5685;1.3566,.4521,-1.9127;-.9136,-1.4113,1.6848;-.9993,-2.1303,2.3232;-3.1741,-.2432,.6488;-3.692,-.9169,.1913;3.0166,-1.0437,.1435;2.7504,-.2818,-.4249;.3318,2.3661,.2688;.3949,3.309,.4638;.2949,1.905,1.1417;-.1559,-.5102,-2.4169;-.4103,-.7021,-3.3276;-.8295,.1226,-2.0608;.219,.9301,2.5835;-.4131,1.3193,3.2006;-.1864,.0763,2.3087; 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 CONF85 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 45 600.6414757429 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) -0.0244216435 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.981247 0.000000 0.979862 1.546547 0.000000 3.657487 4.244579 3.608002 0.000000 1.705189 2.154588 2.178714 2.297300 0.000000 3.307186 2.358987 3.603231 6.367331 4.332086 0.000000 4.365126 4.705520 3.664307 3.094985 4.005102 6.260817 0.000000 4.367221 4.515806 3.763041 3.288842 3.935979 5.826860 0.979567 0.000000 3.724974 3.228297 3.244219 5.374005 4.356008 3.180698 3.847499 3.315050 0.000000 3.960035 3.538279 3.510898 4.907254 4.195645 3.769255 3.338414 2.627102 0.979727 0.000000 4.206501 4.668838 3.648525 2.203950 3.536861 6.476133 0.981778 1.555673 4.440829 3.912427 0.000000 3.229940 2.958658 2.557810 4.932321 4.004048 3.462338 3.328483 3.028521 0.977823 1.537326 3.918839 0.000000 2.697394 3.070070 3.086623 1.769502 0.993504 5.088382 4.062910 3.949286 4.916978 4.573730 3.435909 4.644161 0.000000 3.139191 3.518619 3.716351 2.368793 1.565835 5.488305 4.988528 4.905106 5.747554 5.451188 4.303326 5.492040 0.965395 0.000000 4.390045 5.010685 4.163903 0.983464 3.206872 7.109995 2.786897 3.168364 5.746881 5.231624 1.806474 5.250869 2.747224 3.330859 0.000000 4.514204 5.271897 4.265017 1.546436 3.510761 7.495105 3.239442 3.817040 6.251470 5.848186 2.312301 5.638212 3.192862 3.642572 0.965101 0.000000 2.795707 1.822872 3.107664 5.512651 3.552258 0.964961 5.513821 5.035513 2.744407 3.136050 5.673528 3.036634 4.237600 4.696722 6.262606 6.709963 0.000000 2.962019 2.115431 2.959788 5.386324 3.714754 1.550475 4.869313 4.353599 1.764127 2.230839 5.171849 2.166792 4.376307 5.002993 6.021144 6.502945 0.987137 0.000000 4.704871 4.479649 4.338370 4.207914 4.248463 5.164571 2.803739 1.830171 2.791033 1.820376 3.196198 3.077716 4.221891 5.119574 4.386791 5.193751 4.341677 3.652701 0.000000 5.662840 5.399972 5.295769 4.951599 5.158523 5.880945 3.415282 2.452685 3.435633 2.468834 3.848153 3.838539 5.048149 5.915010 5.038829 5.885162 5.091345 4.385465 0.964941 0.000000 4.471178 4.235273 4.298904 3.778741 3.740925 5.039495 3.207406 2.305323 3.254835 2.351763 3.315172 3.545094 3.571114 4.399376 4.109884 4.976087 4.135097 3.642308 0.987900 1.562307 0.000000 2.790074 3.111946 1.817051 4.134919 3.588056 4.551040 2.711176 2.988629 2.821659 3.081002 3.115848 1.862258 4.267314 5.079851 4.310341 4.412718 4.111569 3.530866 3.965354 4.815431 4.324390 0.000000 3.477437 3.868029 2.509423 4.805533 4.395323 5.207524 3.213192 3.659873 3.514555 3.866094 3.660969 2.540862 5.087238 5.858169 4.864192 4.816440 4.889632 4.311867 4.785226 5.577799 5.221953 0.964795 0.000000 3.247779 3.615499 2.346697 3.584827 3.574310 5.163512 1.731312 2.137291 3.054644 3.002401 2.201133 2.215703 4.048379 4.931964 3.601803 3.787706 4.583800 3.956679 3.436435 4.245724 3.833728 0.990392 1.568567 0.000000 4.395041 4.178410 4.583762 3.472830 3.218056 5.158343 4.315011 3.618752 4.418805 3.703694 4.044418 4.662504 2.751792 3.304233 4.078305 4.942665 4.204307 4.114356 2.726317 3.191155 1.742140 5.217231 6.164511 4.829227 0.000000 5.183311 5.061240 5.356269 3.586035 3.831526 6.119357 4.628554 3.971473 5.262633 4.476324 4.254703 5.479930 3.162943 3.607418 4.071348 4.980713 5.166483 5.071109 3.200908 3.478717 2.254565 5.913501 6.833943 5.411826 0.965301 0.000000 3.666427 3.607023 3.927391 2.686107 2.308760 4.980628 4.060667 3.546950 4.452772 3.859031 3.643705 4.510232 1.769462 2.351670 3.432674 4.214127 4.025140 4.028162 3.110050 3.767149 2.222005 4.761935 5.694136 4.416792 0.984255 1.546579 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:-.915,.8985,-2.0133;-1.639,1.1447,-1.3986;-.8382,-.0734,-1.915;2.5331,.6119,-.8275;.475,1.5368,-1.2595;-3.7735,1.3919,-.425;1.3974,-2.0861,.1774;.9849,-1.6713,.9631;-2.2831,-1.1441,.7851;-1.5248,-1.0252,1.3939;2.0502,-1.4269,-.1439;-1.8669,-1.472,-.0367;1.2809,1.8612,-.7776;1.5005,2.7165,-1.1679;3.1612,-.1416,-.758;3.411,-.3443,-1.6679;-2.8725,1.393,-.0796;-2.7353,.4867,.2868;.0538,-.7907,2.2697;.1675,-1.0528,3.1913;.3376,.1539,2.2137;-.7383,-1.8331,-1.4733;-.8365,-2.5775,-2.0793;.0828,-2.0021,-.946;.7964,1.8106,1.9307;1.6417,1.9871,2.3622;.9842,1.8756,.9668; 0.7646601 0.6017437 0.5779999 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= 1.46D-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= 561 561 561 561 561 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.334618150044 -688.351407142088 -0.016788992044 -688.351478424471 -0.000071282383 -688.351491467753 -0.000013043282 -688.351498776449 -0.000007308696 -688.351498830291 -0.000000053843 -688.351498846640 -0.000000016349 -688.351498846882 -0.000000000243 -688.351498847 8 6.859042616950e+02 -2.829415458410e+03 8.545319683958e+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. PT892.700S Sat Oct 1 14:48:26 2022 -19.12935 -19.12779 -19.12612 -19.12450 -19.12243 -19.12013 -19.11389 -19.11350 -19.11221 -1.02700 -1.01938 -1.01776 -1.01240 -1.00855 -1.00251 -0.99802 -0.99306 -0.98854 -0.53995 -0.53768 -0.53623 -0.53105 -0.52917 -0.52803 -0.52451 -0.52030 -0.51910 -0.44150 -0.42872 -0.42020 -0.41215 -0.39986 -0.39123 -0.38660 -0.38425 -0.36602 -0.33144 -0.32731 -0.32690 -0.32349 -0.32217 -0.32001 -0.31835 -0.31555 -0.31456 0.00254 0.03878 0.04331 0.04700 0.06881 0.08003 0.09364 0.09886 0.10335 0.11632 0.12438 0.12693 0.13369 0.13826 0.14444 0.15193 0.15553 0.16795 0.17234 0.17522 0.18134 0.18483 0.18857 0.20644 0.21137 0.21315 0.21439 0.22129 0.23192 0.23660 0.24148 0.24525 0.25547 0.26145 0.26977 0.27299 0.27561 0.28156 0.28294 0.28591 0.29153 0.29809 0.30073 0.30779 0.33278 0.34744 0.36061 0.36360 0.38837 0.40936 0.43372 0.44338 0.44747 0.46905 0.49229 0.49883 0.50522 0.50801 0.50998 0.51614 0.52881 0.53162 0.54237 0.55129 0.56254 0.56928 0.57111 0.57945 0.58333 0.59010 0.60419 0.60806 0.61890 0.63084 0.64115 0.66680 0.66838 0.67105 0.68966 0.69711 0.70297 0.71430 0.72494 0.73547 0.76647 0.77524 0.78419 0.79971 0.80119 0.81242 0.82802 0.83870 0.83994 0.84388 0.85002 0.85530 0.87095 0.88054 0.88833 0.89418 0.89729 0.90740 0.91560 0.91961 0.92782 0.93229 0.93758 0.95089 0.95860 0.97143 0.97507 0.97768 0.98459 0.99359 0.99592 1.01335 1.01668 1.02837 1.03556 1.04544 1.05430 1.06255 1.06508 1.06925 1.07263 1.07609 1.08809 1.09375 1.10455 1.10884 1.11710 1.11945 1.13037 1.14293 1.15657 1.15905 1.17342 1.18091 1.19089 1.19824 1.21093 1.21422 1.23744 1.24478 1.25417 1.26236 1.26852 1.29405 1.29856 1.30447 1.32611 1.32907 1.33456 1.34553 1.36735 1.37376 1.37869 1.39388 1.41487 1.42386 1.43820 1.44727 1.45640 1.47783 1.49094 1.50239 1.52485 1.53956 1.54615 1.55912 1.56907 1.57393 1.58127 1.58774 1.59802 1.60913 1.61300 1.62175 1.64572 1.65080 1.70771 1.71341 1.72167 1.77089 1.78532 1.81197 1.83725 1.84465 1.86813 1.89131 1.92653 1.98220 2.03245 2.05207 2.11294 2.13785 2.15213 2.19174 2.19920 2.22101 2.22681 2.23636 2.27019 2.28606 2.31902 2.34763 2.37083 2.69894 2.71460 2.71826 2.72620 2.74701 2.75327 2.77431 2.78811 2.79866 2.81156 2.83752 2.84385 2.86683 2.89432 2.92166 2.93562 2.98182 3.01131 3.09802 3.10208 3.11993 3.13467 3.15489 3.16203 3.19280 3.20805 3.21308 3.21655 3.23730 3.27236 3.27680 3.28345 3.30563 3.31186 3.32205 3.33444 3.33607 3.36128 3.37052 3.38000 3.39467 3.40731 3.41128 3.42091 3.42629 3.43609 3.45065 3.45880 3.47158 3.48773 3.49076 3.50317 3.50905 3.52790 3.52999 3.53929 3.54067 3.56408 3.58222 3.59397 3.61364 3.62142 3.63731 3.78466 3.81077 3.82858 3.84261 3.87399 3.88915 3.94556 3.96021 3.98159 4.01326 4.02128 4.02953 4.03485 4.05950 4.06343 4.11014 4.13952 4.15503 4.15889 4.17389 4.18362 4.19144 4.20889 4.23115 4.24298 4.26074 4.28242 4.31773 4.32938 4.33658 4.34610 4.35902 4.36370 4.38800 4.40031 4.43370 4.63892 4.64481 4.64588 4.64925 4.65309 4.65586 4.73173 4.75030 4.79212 4.83707 4.84374 4.86306 4.86649 4.87065 4.88825 4.89319 4.89582 4.91644 5.02995 5.03383 5.03655 5.05307 5.05841 5.06933 5.13876 5.14683 5.16722 5.17449 5.18805 5.20254 5.21300 5.21928 5.22348 5.26511 5.27145 5.27860 5.28701 5.28906 5.30390 5.31106 5.32604 5.33418 5.33953 5.35572 5.35871 5.37162 5.38235 5.38997 5.39873 5.40258 5.41662 5.42913 5.43728 5.44483 5.45810 5.46230 5.46680 5.48007 5.48474 5.49198 5.54057 5.55171 5.56548 5.57364 5.57777 5.58279 5.58514 5.59459 5.60001 5.60312 5.61162 5.62349 5.63626 5.64909 5.67311 5.68940 5.70940 5.71821 5.73243 5.74518 5.76483 5.77610 5.79406 5.82959 5.85643 5.89894 5.91437 5.93512 5.94892 5.97812 6.92449 6.94496 6.94982 6.95799 6.96780 6.98957 6.99328 7.00055 7.00735 7.02141 7.02774 7.03560 7.05835 7.07200 7.09338 7.11530 7.12334 7.17607 14.35785 14.37345 14.37654 14.38045 14.38681 14.39033 14.39342 14.39866 14.40043 14.40627 14.40743 14.41357 14.41693 14.42264 14.42408 14.43635 14.44868 14.45382 14.45741 14.45849 14.46426 14.47084 14.47880 14.48254 14.49395 14.51073 14.52175 14.66234 14.66887 14.67306 14.67706 14.67784 14.68026 14.69076 14.69969 14.70699 15.04749 15.05895 15.06364 15.06589 15.06827 15.07214 15.07668 15.07923 15.08951 50.00793 50.00938 50.01398 50.02576 50.04059 50.05149 50.06267 50.09397 50.10884 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 -0.868635 0.439759 0.420867 0.496456 0.521347 0.295244 -0.875464 0.429533 -0.834878 0.438777 0.455005 0.392785 -0.813873 0.302438 -0.807431 0.296864 -0.806458 0.491800 -0.772613 0.302133 0.488289 -0.771754 0.315025 0.474343 -0.804926 0.298990 0.496379 -0.00000 2.9034 1.0349 -1.0879 3.2687 -61.6124 -60.4538 -47.9232 10.0334 2.8267 3.0844 -4.9492 -3.7907 8.7400 10.0334 2.8267 3.0844 -31.7713 19.4843 46.2450 15.9734 34.1079 -34.6647 38.2354 -26.8789 -31.5834 0.6176 -1178.9451 -799.8497 -616.2632 -54.0182 23.2065 117.8226 13.0578 0.1555 16.9267 -353.9176 -271.7761 -210.2981 28.4944 23.1597 38.5412 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF85 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3514988 RMSD=7.821e-09 Dipole=-1.0701099,-0.4385515,0.5624611 Quadrupole=-7.2189701,2.0560936,5.1628765,4.2429684,-3.8409988,4.7874651 PG=C01 [X(H18O9)] 0 0.5698689045 -2.2861991398 -0.3911807898 0 1.465345046 -1.9443851495 -0.1811068561 0 0.2746117496 -1.734892927 -1.1455113594 0 -2.4134534825 -0.7282040668 1.0404801286 0 -0.3690430098 -1.7707897603 0.9356455232 0 3.7675805986 -1.4463031463 -0.309353396 0 -1.7884113692 1.292597841 -1.2188596506 0 -1.0963349946 1.7396751587 -0.6890439837 0 2.039098923 0.971242623 -1.4427818961 0 1.5187456 1.5331475149 -0.8317499649 0 -2.3103708978 0.7744252115 -0.5685186052 0 1.3565832203 0.4521410718 -1.9127211667 0 -0.9136401154 -1.4112654254 1.6847829606 0 -0.9993052038 -2.1303350285 2.3232097508 0 -3.1740712438 -0.2431914253 0.6487841416 0 -3.6920217266 -0.9168689999 0.191284162 0 3.0165716797 -1.0437200445 0.1434850377 0 2.7504355142 -0.2818171016 -0.4249475614 0 0.3318319703 2.366063237 0.2688205504 0 0.3949085205 3.3089867771 0.4638296748 0 0.2948636108 1.904978848 1.141735395 0 -0.1559222422 -0.5102106009 -2.4169157519 0 -0.4103135986 -0.7020886007 -3.3275734145 0 -0.8294614174 0.122579581 -2.0608290123 0 0.2189773766 0.9300522147 2.5835433754 0 -0.4131256232 1.3193158046 3.2005729587 0 -0.1864350433 0.076332814 2.3086593776