Gaussian 16 GINC-CIBELES2-178 LAMSABHI Optimization basicity/ CONF11 gas EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 45 45 312 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(H19O9)] C1[X(H19O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 143.9946 1 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.5325,-.1391,.0947;-5.165,-.5096,-.5243;-5.0061,.0064,.9166;2.0023,1.2373,.861;1.8575,-2.8444,1.241;2.1433,.3101,-2.0366;-1.8676,-.1472,-.0552;-2.8508,-.1896,-.0113;1.1818,1.7493,1.164;.5679,1.0542,1.6791;-1.6383,.7037,-.4581;.6729,2.0226,.3276;1.5515,-1.9814,.9509;.9766,-2.1207,.1681;3.0278,.1879,.2894;2.6789,-.6943,.5459;1.2387,.3491,-2.3625;.8447,-.5151,-2.1588;-.2514,-.0016,2.1678;.2625,-.8219,2.1184;-.9813,-.1076,1.5213;-.1288,-1.8624,-1.1814;-.8869,-1.3376,-.8331;-.4932,-2.5942,-1.6862;-.1498,2.0534,-.9976;-.3105,2.8997,-1.4247;.374,1.4786,-1.6304;3.9395,.243,.5884; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228783/Gau-28168.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228783/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicity/g #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 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=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization basicity/ CONF11 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 4 4 5 6 7 7 7 7 9 9 10 12 13 13 14 15 15 17 17 19 19 22 22 25 25 2 3 8 9 15 13 17 8 11 21 23 10 12 19 25 14 16 22 16 28 18 27 20 21 23 24 26 27 0.9594 0.9597 1.6858 1.0135 1.5747 0.9605 0.9623 0.9851 0.9691 1.809 1.7274 1.0608 1.0164 1.4229 1.5601 0.9811 1.7583 1.7636 0.9827 0.9611 0.9714 1.5998 0.9692 0.9808 0.9856 0.9607 0.9615 1.0027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 8 8 8 11 11 21 4 4 10 5 5 14 13 4 4 16 13 6 6 18 10 10 20 7 14 14 23 7 12 12 26 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 14 15 15 15 16 17 17 17 19 19 19 21 22 22 22 23 25 25 25 3 8 8 11 21 23 21 23 23 10 12 12 14 16 16 22 16 28 28 15 18 27 27 20 21 21 19 23 24 24 22 26 27 27 106.6116 127.2624 123.4135 107.0078 116.814 123.8528 103.1323 106.4709 97.4349 106.4217 107.1684 106.6207 107.4564 121.5343 107.2086 163.1412 105.8019 117.8152 107.8846 160.8844 105.9122 112.4404 108.2355 107.7696 106.4011 105.6399 160.2905 106.8371 121.8849 107.4338 164.3161 118.872 104.4366 108.1491 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 9 1 9 9 17 9 1 9 9 17 4 8 10 12 27 4 8 10 12 27 15 7 19 25 25 15 7 19 25 25 17 26 11 6 4 17 26 11 6 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 171.75 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.5384 173.7861 171.7212 170.4521 191.2098 176.7173 172.5749 167.5423 188.264 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 2 2 2 3 3 3 10 10 12 12 8 11 23 8 11 21 4 4 12 12 4 4 10 10 5 16 5 14 13 13 4 28 6 6 18 18 10 20 14 24 1 1 1 1 1 1 9 9 9 9 7 7 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 14 14 15 15 17 17 17 17 19 19 22 22 7 7 7 7 7 7 15 15 15 15 21 21 21 23 23 23 19 19 19 19 25 25 25 25 14 14 16 16 22 22 16 16 25 25 25 25 21 21 23 23 11 21 23 11 21 23 16 28 16 28 19 19 19 22 22 22 20 21 20 21 26 27 26 27 22 22 15 15 23 24 13 13 12 26 12 26 7 7 7 7 95.0894 -151.8228 -29.0482 -104.294 8.7939 131.5685 6.2953 -114.0194 -103.9757 135.7096 -167.0981 -50.0676 58.8407 -176.7552 58.8003 -47.3116 2.7762 -108.2088 114.4768 3.4918 -113.3061 8.1075 136.7898 -101.7966 174.3056 -53.5235 -175.1852 60.863 -48.4343 -172.2761 30.8143 157.7484 -25.0697 103.0214 88.7376 -143.1713 34.4714 -79.9074 49.8933 -177.7708 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 321 A 312 A 476 321 621.8433380206 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.20D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 32 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00182 0.00219 0.00350 0.00439 0.00518 0.00649 0.00771 0.00878 0.00967 0.01093 0.01118 0.01470 0.01999 0.02309 0.02846 0.02968 0.03054 0.03410 0.03455 0.03588 0.03916 0.04196 0.04441 0.04862 0.05331 0.05524 0.05852 0.06443 0.06532 0.06797 0.06984 0.07481 0.07773 0.07949 0.08447 0.09186 0.09527 0.10300 0.10676 0.10989 0.11460 0.12283 0.12642 0.12990 0.13647 0.14575 0.14962 0.15822 0.15997 0.16328 0.18833 0.18976 0.19124 0.20082 0.23452 0.25309 0.34641 0.43340 0.44790 0.47887 0.49728 0.50409 0.50641 0.51111 0.51935 0.53789 0.54058 0.54539 0.55241 0.55321 0.55422 0.55530 0.55581 0.55663 0.57305 1.08820 1.68284 -2.33791041e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 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 1.82004 1.82042 3.27768 1.88553 3.19211 1.82226 1.83082 1.85865 1.84217 3.38359 3.35753 2.06079 1.90155 2.58808 3.09214 1.86000 3.45776 3.38039 1.85546 1.82239 1.83914 3.10399 1.84575 1.86091 1.86316 1.82147 1.82215 1.89075 1.85960 2.23520 2.18836 1.88037 2.06138 2.11660 1.82389 1.91078 1.64356 1.84639 1.87923 1.85479 1.87421 2.12072 1.91157 2.78849 1.88284 2.13589 1.88405 2.73618 1.84654 1.97725 1.94852 1.89011 1.86609 1.85090 2.77666 1.91444 2.14364 1.87718 2.81349 2.12208 1.75391 1.89414 2.96613 3.15770 3.05677 2.95710 2.89445 3.42972 3.10346 3.03733 2.88928 3.32254 1.38686 -2.84331 -0.85058 -1.75214 0.30088 2.29361 -0.00425 -2.19106 -1.90166 2.19471 -2.84915 -0.76063 1.18295 -3.04019 1.03754 -0.82968 0.01536 -1.94286 1.97707 0.01885 -1.90060 0.19504 2.48860 -1.69894 2.93069 -1.01734 -3.08354 0.99877 -0.77484 -3.00422 0.68464 3.02517 -0.28939 1.94801 1.71853 -2.32726 0.57261 -1.44149 0.84271 -3.07019 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00011 0.00000 -0.00008 -0.00001 -0.00001 0.00001 -0.00000 -0.00030 -0.00012 0.00000 -0.00005 -0.00010 0.00026 0.00001 0.00009 -0.00024 -0.00001 -0.00001 -0.00001 0.00014 -0.00002 0.00001 0.00000 -0.00000 -0.00000 -0.00003 0.00001 -0.00000 -0.00000 -0.00005 -0.00015 0.00012 0.00006 -0.00007 0.00010 0.00007 0.00001 0.00006 -0.00001 -0.00002 0.00005 0.00007 -0.00009 -0.00008 0.00003 0.00005 0.00003 -0.00003 0.00011 0.00000 -0.00007 -0.00001 0.00012 0.00006 0.00009 0.00001 -0.00014 -0.00003 0.00002 -0.00000 0.00002 -0.00018 -0.00001 -0.00017 0.00007 -0.00002 -0.00005 0.00002 -0.00014 -0.00004 0.00101 0.00089 0.00110 0.00019 0.00007 0.00027 -0.00001 0.00012 -0.00012 0.00001 0.00007 -0.00004 -0.00007 0.00029 0.00033 0.00024 0.00007 0.00011 0.00014 0.00017 0.00013 0.00011 0.00007 0.00005 0.00017 0.00017 0.00005 0.00003 -0.00012 -0.00029 -0.00007 -0.00022 -0.00019 -0.00021 -0.00009 -0.00010 0.00014 0.00017 -0.00030 -0.00012 0.00001 0.00001 -0.00005 0.00002 -0.00015 0.00001 0.00001 0.00001 0.00001 0.00009 0.00007 -0.00003 -0.00000 0.00005 -0.00004 0.00002 -0.00016 -0.00009 0.00002 0.00001 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00005 0.00001 -0.00002 0.00004 0.00001 -0.00001 -0.00003 0.00004 -0.00000 -0.00002 -0.00003 -0.00001 -0.00005 -0.00002 0.00000 0.00003 -0.00002 0.00003 -0.00007 0.00002 -0.00003 0.00000 -0.00002 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00012 0.00001 0.00010 0.00008 0.00002 -0.00004 -0.00017 -0.00011 0.00002 -0.00011 0.00001 0.00005 -0.00001 -0.00003 -0.00009 0.00017 0.00015 0.00008 0.00001 0.00006 -0.00006 -0.00000 0.00011 0.00007 0.00012 0.00015 0.00009 0.00010 0.00009 0.00011 0.00005 0.00007 -0.00023 -0.00011 -0.00022 -0.00010 0.00019 0.00014 -0.00015 -0.00010 -0.00013 -0.00013 0.00008 0.00003 0.00008 0.00014 -0.00001 0.00005 -0.00013 -0.00014 -0.00008 -0.00010 0.00000 0.00000 -0.00017 0.00002 -0.00022 0.00000 -0.00000 0.00002 0.00001 -0.00021 -0.00006 -0.00003 -0.00005 -0.00005 0.00021 0.00003 -0.00006 -0.00032 0.00001 -0.00000 0.00000 0.00012 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00000 -0.00001 0.00002 -0.00004 -0.00020 0.00013 0.00004 -0.00003 0.00011 0.00006 -0.00002 0.00011 -0.00001 -0.00005 0.00002 0.00007 -0.00014 -0.00009 0.00004 0.00008 0.00001 0.00000 0.00004 0.00002 -0.00010 -0.00000 0.00010 0.00007 0.00008 0.00001 -0.00015 -0.00003 0.00014 0.00001 0.00012 -0.00010 0.00001 -0.00020 -0.00010 -0.00013 -0.00002 -0.00010 -0.00013 0.00001 0.00101 0.00086 0.00100 0.00036 0.00021 0.00035 -0.00001 0.00018 -0.00018 0.00001 0.00018 0.00004 0.00005 0.00044 0.00042 0.00034 0.00017 0.00022 0.00019 0.00024 -0.00010 -0.00000 -0.00015 -0.00005 0.00036 0.00032 -0.00010 -0.00007 -0.00025 -0.00042 0.00001 -0.00019 -0.00011 -0.00007 -0.00009 -0.00005 0.00000 0.00003 -0.00038 -0.00021 1.82004 1.82042 3.27751 1.88555 3.19188 1.82226 1.83081 1.85867 1.84218 3.38338 3.35747 2.06077 1.90150 2.58803 3.09235 1.86002 3.45769 3.38006 1.85547 1.82239 1.83914 3.10411 1.84573 1.86093 1.86316 1.82147 1.82215 1.89073 1.85960 2.23519 2.18838 1.88033 2.06118 2.11673 1.82393 1.91075 1.64367 1.84645 1.87920 1.85490 1.87420 2.12068 1.91160 2.78855 1.88270 2.13580 1.88408 2.73626 1.84655 1.97725 1.94856 1.89013 1.86599 1.85090 2.77676 1.91451 2.14372 1.87719 2.81334 2.12205 1.75404 1.89414 2.96625 3.15759 3.05678 2.95690 2.89435 3.42959 3.10344 3.03724 2.88915 3.32255 1.38786 -2.84245 -0.84958 -1.75178 0.30109 2.29396 -0.00426 -2.19089 -1.90184 2.19472 -2.84897 -0.76059 1.18300 -3.03974 1.03795 -0.82933 0.01553 -1.94264 1.97726 0.01909 -1.90070 0.19504 2.48845 -1.69899 2.93105 -1.01702 -3.08364 0.99870 -0.77509 -3.00463 0.68465 3.02497 -0.28951 1.94794 1.71843 -2.32731 0.57261 -1.44146 0.84233 -3.07040 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000005 0.001330 0.000241 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.168940e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 4 4 5 6 7 7 7 7 9 9 10 12 13 13 14 15 15 17 17 19 19 22 22 25 25 2 3 8 9 15 13 17 8 11 21 23 10 12 19 25 14 16 22 16 28 18 27 20 21 23 24 26 27 0.9631 0.9633 1.7345 0.9978 1.6892 0.9643 0.9688 0.9836 0.9748 1.7905 1.7767 1.0905 1.0063 1.3696 1.6363 0.9843 1.8298 1.7888 0.9819 0.9644 0.9732 1.6426 0.9767 0.9848 0.9859 0.9639 0.9642 1.0005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 2 2 3 8 8 8 11 11 21 4 4 10 5 5 14 13 4 4 16 13 6 6 18 10 10 20 7 14 14 23 7 12 12 26 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 14 15 15 15 16 17 17 17 19 19 19 21 22 22 22 23 25 25 25 3 8 8 11 21 23 21 23 23 10 12 12 14 16 16 22 16 28 28 15 18 27 27 20 21 21 19 23 24 24 22 26 27 27 106.5473 128.0676 125.3838 107.7372 118.1085 121.2724 104.5013 109.4795 94.1692 105.7905 107.6717 106.2718 107.3844 121.5086 109.525 159.7686 107.8786 122.3777 107.948 156.7715 105.7988 113.2879 111.6421 108.2951 106.9192 106.0487 159.091 109.6892 122.8213 107.5544 161.2011 121.5863 100.4915 108.5261 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A35 A36 A37 A38 A39 A40 A41 A42 A43 9 1 9 9 17 9 1 9 9 4 8 10 12 27 4 8 10 12 15 7 19 25 25 15 7 19 25 17 26 11 6 4 17 26 11 6 -1 -1 -1 -1 -1 -2 -2 -2 -2 169.9467 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.9227 175.1402 169.4296 165.8397 196.5083 177.8154 174.0265 165.5433 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 2 2 2 3 3 3 10 10 12 12 8 11 23 8 11 21 4 4 12 12 4 4 10 10 5 16 5 14 13 13 4 28 6 6 18 18 10 20 14 1 1 1 1 1 1 9 9 9 9 7 7 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 14 14 15 15 17 17 17 17 19 19 22 7 7 7 7 7 7 15 15 15 15 21 21 21 23 23 23 19 19 19 19 25 25 25 25 14 14 16 16 22 22 16 16 25 25 25 25 21 21 23 11 21 23 11 21 23 16 28 16 28 19 19 19 22 22 22 20 21 20 21 26 27 26 27 22 22 15 15 23 24 13 13 12 26 12 26 7 7 7 79.461 -162.9096 -48.7347 -100.3902 17.2391 131.4141 -0.2435 -125.5388 -108.9572 125.7475 -163.2441 -43.5808 67.7783 -174.1899 59.4464 -47.5369 0.8799 -111.3176 113.2776 1.08 -108.8964 11.1752 142.5864 -97.342 167.916 -58.2893 -176.6737 57.2253 -44.3953 -172.129 39.227 173.3292 -16.5809 111.6127 98.4643 -133.3421 32.8081 -82.5912 48.2839 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0266796149 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.5325,-.1392,.0947;-5.165,-.5096,-.5243;-5.0061,.0064,.9167;2.0023,1.2373,.861;1.8575,-2.8444,1.241;2.1433,.3101,-2.0366;-1.8676,-.1472,-.0552;-2.8508,-.1896,-.0113;1.1818,1.7493,1.164;.5679,1.0542,1.6791;-1.6383,.7037,-.4581;.6729,2.0226,.3276;1.5515,-1.9814,.9509;.9766,-2.1207,.1681;3.0278,.1879,.2894;2.6789,-.6943,.5459;1.2387,.3491,-2.3625;.8447,-.5151,-2.1588;-.2514,-.0016,2.1678;.2625,-.8219,2.1184;-.9813,-.1076,1.5213;-.1288,-1.8624,-1.1815;-.8869,-1.3376,-.8331;-.4932,-2.5942,-1.6862;-.1498,2.0534,-.9975;-.3104,2.8997,-1.4247;.374,1.4786,-1.6304;3.9395,.243,.5884; 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0.9456111 0.5186526 0.4931525 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.24D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 7.23216706e-01 -7.59389222e-01 6.79787082e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 1 0.002842580 0.000113068 -0.000214865 -0.002625883 -0.001295756 -0.002802981 -0.002086689 0.000885648 0.003338711 -0.001505581 0.001358716 0.000380303 0.000995698 -0.003085200 0.001232446 0.003902165 -0.000426764 0.000985486 0.001606098 -0.000436749 0.001177165 -0.000621921 0.000021108 -0.000287550 0.000653243 0.001194628 0.000177127 0.001313526 0.001134307 -0.000986783 0.000967026 0.003645821 -0.001600783 0.000759221 -0.000343263 0.001628698 -0.000419441 0.004232680 0.001685733 -0.001354363 -0.001544252 -0.002112421 -0.001378005 0.001534224 -0.001652940 0.000223317 -0.002273124 0.000806218 -0.001502948 0.001251467 -0.000418747 -0.000620757 -0.003434129 0.000410335 -0.000869354 0.000457584 0.001221544 0.001533906 -0.002829144 -0.000036272 -0.001358589 -0.001143884 -0.000518205 0.002997911 0.001988863 0.000139571 -0.002372468 0.000029084 0.000503193 -0.001051042 -0.002579408 -0.001816044 -0.002191298 -0.001300366 0.001248013 -0.001239654 0.002396395 -0.001387628 -0.000005440 0.000577581 -0.001096709 0.003408741 -0.000129135 -0.000002614 0.004232680 0.001688677 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.662869707172 -688.662869911387 -0.000000204215 -688.662869911807 -0.000000000420 -688.662869913838 -0.000000002030 -688.662869913866 -0.000000000028 -688.662869914 5 6.864352157843e+02 -2.862543950763e+03 8.637710476970e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT13538.300S Tue Aug 1 12:21:22 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.621631 0.312531 0.307594 0.421143 0.344473 0.290945 -0.875522 0.566118 -0.546223 0.441785 0.353788 0.431501 -0.720801 0.384314 -0.695615 0.375605 -0.559862 0.335825 -0.574644 0.320775 0.368478 -0.729482 0.395893 0.331688 -0.779745 0.351063 0.424800 0.345207 1.00000 -19.31895 -19.29041 -19.28695 -19.28110 -19.28083 -19.27845 -19.27379 -19.26950 -19.25566 -1.22708 -1.18259 -1.17682 -1.17204 -1.16714 -1.16492 -1.16212 -1.14899 -1.14090 -0.72758 -0.71380 -0.70722 -0.70036 -0.69799 -0.69250 -0.68709 -0.68347 -0.68027 -0.66785 -0.59869 -0.57718 -0.57091 -0.56220 -0.55359 -0.54696 -0.53971 -0.52365 -0.51375 -0.48865 -0.48493 -0.48295 -0.47742 -0.47487 -0.46912 -0.46493 -0.45267 -0.13915 -0.10939 -0.09852 -0.09146 -0.07842 -0.05747 -0.03794 -0.03643 -0.02463 -0.02334 -0.01835 -0.01300 -0.00290 0.01148 0.01532 0.01893 0.02683 0.03623 0.03890 0.04142 0.04731 0.05174 0.05738 0.06644 0.08157 0.08453 0.09479 0.09563 0.09958 0.10030 0.10494 0.10973 0.11369 0.11659 0.12163 0.12301 0.12953 0.13071 0.13899 0.15035 0.15268 0.16544 0.16947 0.17852 0.18415 0.19874 0.21463 0.25283 0.28204 0.29479 0.29564 0.30921 0.32688 0.34798 0.36018 0.36673 0.37307 0.38113 0.39454 0.39483 0.40453 0.41115 0.42468 0.43224 0.44156 0.45091 0.45512 0.46585 0.49388 0.49818 0.53337 0.54143 0.55781 0.58512 0.75447 0.76131 0.78600 0.79547 0.79788 0.80059 0.81449 0.82362 0.83038 0.83640 0.84859 0.87044 0.87586 0.88798 0.89140 0.89863 0.90444 0.91615 0.93035 0.93744 0.94971 0.95792 0.96144 0.97014 0.97333 1.00606 1.01664 1.06387 1.09981 1.11478 1.11896 1.12387 1.13242 1.14431 1.16089 1.17596 1.17923 1.20451 1.21447 1.21725 1.24509 1.26089 1.27201 1.28398 1.29784 1.32343 1.34138 1.34785 1.36722 1.37755 1.38754 1.39200 1.40933 1.42503 1.44794 1.45275 1.46151 1.47915 1.49071 1.49915 1.53704 1.54984 1.55508 1.57105 1.58636 1.60161 1.62293 1.65285 1.66145 1.67651 1.68870 1.72544 1.75642 1.84429 1.88475 1.89478 1.90257 1.90635 1.94728 1.98922 2.02412 2.04888 2.07377 2.09062 2.10213 2.13780 2.14587 2.16039 2.20345 2.20954 2.23404 2.24651 2.26145 2.27707 2.36575 2.38194 2.39126 2.42000 2.42553 2.45761 2.49181 2.50641 2.51559 2.53372 2.59474 2.61730 2.63191 2.65722 2.67006 2.69003 2.71425 2.79535 2.91322 2.93188 2.93474 2.94613 2.95629 2.96784 2.97597 2.99343 2.99791 3.00280 3.01390 3.01785 3.05035 3.05375 3.06776 3.07416 3.13860 3.14710 3.15422 3.15710 3.16250 3.18362 3.19200 3.19597 3.21673 3.23560 3.38303 3.52197 3.53070 3.55186 3.55590 3.57042 3.57823 3.59782 3.63294 3.67842 3.71972 3.73779 3.74531 3.75689 3.75945 3.77805 3.78830 3.80147 3.83950 4.79313 4.82458 4.83755 4.86005 4.87513 4.88135 4.89266 4.92643 5.06746 5.20393 5.22117 5.24007 5.26652 5.27520 5.29903 5.33291 5.37156 5.47929 5.49004 5.49445 5.50196 5.50892 5.52666 5.54777 5.55045 5.57534 5.66752 49.72099 49.74391 49.76030 49.76886 49.76997 49.78336 49.80065 49.81667 49.82828 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.626636 0.310987 0.308782 0.397976 0.350254 0.313139 -0.880129 0.561983 -0.510927 0.453397 0.365525 0.405723 -0.716759 0.375395 -0.712936 0.367493 -0.597010 0.340519 -0.589287 0.341057 0.370977 -0.722118 0.382854 0.344092 -0.764929 0.358149 0.413206 0.359223 1.00000 6.71128020e-01 -7.72627474e-01 3.85248683e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7058 -1.9638 0.9792 2.7794 -0.2358 -34.4033 -57.2430 4.5520 4.1960 -1.3153 30.3915 -3.7759 -26.6156 4.5520 4.1960 -1.3153 127.7607 -10.9639 12.3844 -14.1873 -16.3146 -17.9077 21.0645 -18.2849 16.2424 -6.3174 -85.2552 -401.5861 -623.4829 -22.2422 -17.5316 83.3535 34.9421 20.5523 -43.4390 -366.7848 -304.0396 -175.9749 3.9264 30.1572 5.6754 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.6628699 9.135E-9 6.943E-6 22.3924277,-3.2217293,-19.1706984,-2.1627872,5.1220591,-2.5630715 C01 [X(H19O9)] -0.6502537 -0.8465773 -0.2371911 0.000013680 0.000000188 0.000002376 -0.000003974 -0.000001704 -0.000001608 -0.000005549 -0.000000274 0.000002121 0.000003692 -0.000007986 -0.000004925 0.000005814 -0.000004442 -0.000000180 0.000003677 -0.000003830 0.000003136 0.000004166 -0.000004388 0.000002506 -0.000008451 0.000001349 0.000004678 -0.000014288 0.000001008 -0.000002238 -0.000003088 -0.000000678 0.000001386 0.000001691 0.000009099 -0.000001607 0.000008698 0.000004371 0.000012604 0.000007550 0.000011377 0.000004664 -0.000016017 -0.000004298 -0.000013954 0.000003016 0.000008290 -0.000010948 -0.000011224 -0.000006069 0.000009737 0.000003541 0.000006767 -0.000004353 -0.000004706 -0.000003722 0.000003966 0.000008181 0.000005766 0.000009417 0.000000695 -0.000003951 0.000000391 -0.000003158 -0.000002900 -0.000008764 0.000017331 0.000005746 0.000016697 -0.000006641 -0.000004292 -0.000016329 -0.000002009 -0.000002879 -0.000002564 0.000006690 -0.000008631 0.000002454 -0.000001884 0.000004216 0.000000410 -0.000010885 -0.000000256 -0.000009961 0.000003451 0.000002120 0.000000887 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.5641,-.1635,.0876;-5.2088,-.3579,-.601;-5.0652,.0042,.8931;2.0022,1.3379,.8615;1.8142,-2.8578,1.3247;2.1517,.2649,-1.6349;-1.8542,-.0738,-.0965;-2.8362,-.1043,-.0509;1.1698,1.7859,1.181;.5694,1.0016,1.6432;-1.6016,.7814,-.4905;.6578,2.0925,.3708;1.5367,-2.0096,.9593;.9731,-2.1977,.1746;3.0591,.1763,.2395;2.7502,-.7052,.5422;1.3144,.3153,-2.1196;.9,-.5601,-2.0244;-.1779,-.0669,2.0622;.3549,-.8774,1.9476;-.9356,-.1488,1.4386;-.167,-1.9263,-1.1768;-.9255,-1.3781,-.8666;-.5262,-2.6448,-1.7096;-.2379,2.0949,-.9985;-.4344,2.9115,-1.4721;.3264,1.5143,-1.5864;4.0128,.2199,.376; Gaussian 16 GINC-CIBELES2-178 LAMSABHI Optimization basicity/ CONF11 gas EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.5641,-.1635,.0876;-5.2088,-.3579,-.601;-5.0652,.0042,.8931;2.0022,1.3379,.8615;1.8142,-2.8578,1.3247;2.1517,.2649,-1.6349;-1.8542,-.0738,-.0965;-2.8362,-.1043,-.0509;1.1698,1.7859,1.181;.5694,1.0016,1.6432;-1.6016,.7814,-.4905;.6578,2.0925,.3708;1.5367,-2.0096,.9593;.9731,-2.1977,.1746;3.0591,.1763,.2395;2.7502,-.7052,.5422;1.3144,.3153,-2.1196;.9,-.5601,-2.0244;-.1779,-.0669,2.0622;.3549,-.8774,1.9476;-.9356,-.1488,1.4386;-.167,-1.9263,-1.1768;-.9255,-1.3781,-.8666;-.5262,-2.6448,-1.7096;-.2379,2.0949,-.9985;-.4344,2.9115,-1.4721;.3264,1.5143,-1.5864;4.0128,.2199,.376; Optimization basicity/ CONF11 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicity/gas/CONF11/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 4 4 5 6 7 7 7 7 9 9 10 12 13 13 14 15 15 17 17 19 19 22 22 25 25 2 3 8 9 15 13 17 8 11 21 23 10 12 19 25 14 16 22 16 28 18 27 20 21 23 24 26 27 0.9631 0.9633 1.7345 0.9978 1.6892 0.9643 0.9688 0.9836 0.9748 1.7905 1.7767 1.0905 1.0063 1.3696 1.6363 0.9843 1.8298 1.7888 0.9819 0.9644 0.9732 1.6426 0.9767 0.9848 0.9859 0.9639 0.9642 1.0005 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 8 8 8 11 11 21 4 4 10 5 5 14 13 4 4 16 13 6 6 18 10 10 20 7 14 14 23 7 12 12 26 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 14 15 15 15 16 17 17 17 19 19 19 21 22 22 22 23 25 25 25 3 8 8 11 21 23 21 23 23 10 12 12 14 16 16 22 16 28 28 15 18 27 27 20 21 21 19 23 24 24 22 26 27 27 106.5473 128.0676 125.3838 107.7372 118.1085 121.2724 104.5013 109.4795 94.1692 105.7905 107.6717 106.2718 107.3844 121.5086 109.525 159.7686 107.8786 122.3777 107.948 156.7715 105.7988 113.2879 111.6421 108.2951 106.9192 106.0487 159.091 109.6892 122.8213 107.5544 161.2011 121.5863 100.4915 108.5261 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 9 1 9 9 17 9 1 9 9 17 4 8 10 12 27 4 8 10 12 27 15 7 19 25 25 15 7 19 25 25 17 26 11 6 4 17 26 11 6 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 169.9467 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.9227 175.1402 169.4296 165.8397 196.5083 177.8154 174.0265 165.5433 190.3677 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 2 2 2 3 3 3 10 10 12 12 8 11 23 8 11 21 4 4 12 12 4 4 10 10 5 16 5 14 13 13 4 28 6 6 18 18 10 20 14 24 1 1 1 1 1 1 9 9 9 9 7 7 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 14 14 15 15 17 17 17 17 19 19 22 22 7 7 7 7 7 7 15 15 15 15 21 21 21 23 23 23 19 19 19 19 25 25 25 25 14 14 16 16 22 22 16 16 25 25 25 25 21 21 23 23 11 21 23 11 21 23 16 28 16 28 19 19 19 22 22 22 20 21 20 21 26 27 26 27 22 22 15 15 23 24 13 13 12 26 12 26 7 7 7 7 79.461 -162.9096 -48.7347 -100.3902 17.2391 131.4141 -0.2435 -125.5388 -108.9572 125.7475 -163.2441 -43.5808 67.7783 -174.1899 59.4464 -47.5369 0.8799 -111.3176 113.2776 1.08 -108.8964 11.1752 142.5864 -97.342 167.916 -58.2893 -176.6737 57.2253 -44.3953 -172.129 39.227 173.3292 -16.5809 111.6127 98.4643 -133.3421 32.8081 -82.5912 48.2839 -175.909 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00022 0.00067 0.00070 0.00082 0.00085 0.00121 0.00305 0.00374 0.00512 0.00604 0.00636 0.00743 0.00845 0.00882 0.01021 0.01062 0.01074 0.01159 0.01182 0.01293 0.01368 0.01437 0.01485 0.01565 0.01677 0.01731 0.01834 0.02001 0.02067 0.02175 0.02252 0.02267 0.02362 0.02911 0.03153 0.03193 0.03251 0.03475 0.03854 0.04236 0.04583 0.05262 0.05883 0.06067 0.06663 0.06937 0.07231 0.07574 0.08188 0.08525 0.08893 0.09544 0.10405 0.11095 0.16140 0.21574 0.24695 0.30535 0.39742 0.41744 0.42826 0.44769 0.46076 0.46315 0.46397 0.46906 0.47243 0.47699 0.48577 0.50747 0.53250 0.53299 0.53318 0.53436 0.53470 0.53962 1.00992 1.41552 Angle between quadratic step and forces= 77.14 degrees. 1 2 0.00064353 0.00000067 0.00000075 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 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 1.82004 1.82042 3.27768 1.88553 3.19211 1.82226 1.83082 1.85865 1.84217 3.38359 3.35753 2.06079 1.90155 2.58808 3.09214 1.86000 3.45776 3.38039 1.85546 1.82239 1.83914 3.10399 1.84575 1.86091 1.86316 1.82147 1.82215 1.89075 1.85960 2.23520 2.18836 1.88037 2.06138 2.11660 1.82389 1.91078 1.64356 1.84639 1.87923 1.85479 1.87421 2.12072 1.91157 2.78849 1.88284 2.13589 1.88405 2.73618 1.84654 1.97725 1.94852 1.89011 1.86609 1.85090 2.77666 1.91444 2.14364 1.87718 2.81349 2.12208 1.75391 1.89414 2.96613 3.15770 3.05677 2.95710 2.89445 3.42972 3.10346 3.03733 2.88928 3.32254 1.38686 -2.84331 -0.85058 -1.75214 0.30088 2.29361 -0.00425 -2.19106 -1.90166 2.19471 -2.84915 -0.76063 1.18295 -3.04019 1.03754 -0.82968 0.01536 -1.94286 1.97707 0.01885 -1.90060 0.19504 2.48860 -1.69894 2.93069 -1.01734 -3.08354 0.99877 -0.77484 -3.00422 0.68464 3.02517 -0.28939 1.94801 1.71853 -2.32726 0.57261 -1.44149 0.84271 -3.07019 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00022 0.00006 -0.00040 0.00001 0.00001 0.00002 0.00003 -0.00054 0.00049 0.00014 -0.00011 -0.00028 0.00062 0.00006 -0.00062 -0.00058 0.00006 0.00001 0.00000 0.00031 -0.00000 0.00007 -0.00002 0.00001 0.00001 -0.00003 -0.00003 -0.00023 0.00026 0.00000 -0.00060 0.00037 0.00009 0.00001 0.00012 0.00001 -0.00008 0.00012 0.00002 -0.00026 0.00007 0.00023 -0.00036 -0.00010 0.00004 0.00035 -0.00006 -0.00003 -0.00016 0.00003 -0.00023 -0.00003 0.00040 0.00035 -0.00013 -0.00001 -0.00071 0.00001 0.00029 -0.00000 0.00017 -0.00004 0.00006 -0.00025 -0.00032 -0.00014 0.00006 0.00000 -0.00016 0.00004 0.00160 0.00133 0.00129 0.00116 0.00089 0.00084 -0.00009 0.00035 -0.00026 0.00018 0.00142 0.00112 0.00119 0.00176 0.00143 0.00128 0.00050 0.00062 0.00046 0.00058 -0.00039 -0.00013 -0.00036 -0.00009 0.00143 0.00115 -0.00086 -0.00072 -0.00103 -0.00128 0.00049 0.00012 0.00004 0.00020 -0.00020 -0.00004 -0.00120 -0.00111 -0.00129 -0.00119 0.00001 0.00001 -0.00022 0.00006 -0.00040 0.00001 0.00001 0.00002 0.00003 -0.00054 0.00049 0.00014 -0.00011 -0.00028 0.00062 0.00006 -0.00062 -0.00058 0.00006 0.00001 0.00000 0.00031 -0.00000 0.00007 -0.00002 0.00001 0.00001 -0.00003 -0.00003 -0.00023 0.00026 0.00000 -0.00060 0.00037 0.00009 0.00001 0.00012 0.00001 -0.00008 0.00012 0.00002 -0.00026 0.00007 0.00023 -0.00036 -0.00010 0.00004 0.00035 -0.00006 -0.00003 -0.00016 0.00003 -0.00023 -0.00003 0.00040 0.00035 -0.00013 -0.00001 -0.00071 0.00001 0.00029 -0.00000 0.00017 -0.00004 0.00006 -0.00025 -0.00032 -0.00014 0.00006 0.00000 -0.00016 0.00004 0.00160 0.00133 0.00129 0.00116 0.00089 0.00084 -0.00009 0.00035 -0.00026 0.00018 0.00142 0.00112 0.00119 0.00176 0.00143 0.00128 0.00050 0.00062 0.00046 0.00058 -0.00039 -0.00013 -0.00036 -0.00009 0.00143 0.00115 -0.00086 -0.00072 -0.00103 -0.00128 0.00049 0.00012 0.00004 0.00020 -0.00020 -0.00004 -0.00120 -0.00111 -0.00129 -0.00119 1.82005 1.82043 3.27746 1.88559 3.19170 1.82227 1.83083 1.85867 1.84221 3.38305 3.35802 2.06093 1.90144 2.58779 3.09276 1.86006 3.45714 3.37981 1.85552 1.82240 1.83914 3.10430 1.84574 1.86098 1.86313 1.82148 1.82216 1.89072 1.85957 2.23497 2.18862 1.88037 2.06078 2.11697 1.82398 1.91079 1.64369 1.84640 1.87914 1.85492 1.87423 2.12046 1.91164 2.78872 1.88248 2.13579 1.88408 2.73653 1.84647 1.97722 1.94837 1.89014 1.86586 1.85087 2.77707 1.91479 2.14351 1.87716 2.81278 2.12209 1.75420 1.89414 2.96630 3.15766 3.05683 2.95685 2.89413 3.42958 3.10352 3.03734 2.88912 3.32258 1.38846 -2.84198 -0.84929 -1.75098 0.30177 2.29445 -0.00434 -2.19071 -1.90192 2.19489 -2.84773 -0.75950 1.18414 -3.03842 1.03896 -0.82839 0.01586 -1.94224 1.97753 0.01943 -1.90099 0.19492 2.48824 -1.69903 2.93211 -1.01619 -3.08440 0.99805 -0.77588 -3.00549 0.68513 3.02528 -0.28935 1.94821 1.71833 -2.32730 0.57141 -1.44260 0.84142 -3.07138 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000005 0.002795 0.000643 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.862630e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 623.7019000407 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0270826727 0.000000 0.963122 0.000000 0.963324 1.544047 0.000000 6.780066 7.550663 7.192189 0.000000 7.033605 7.699303 7.463430 4.225401 0.000000 6.946396 7.458754 7.651272 2.721329 4.315608 0.000000 2.717671 3.404207 3.360966 4.216868 4.819480 4.304430 0.000000 1.734474 2.448682 2.423100 5.130534 5.576700 5.246344 0.983554 0.000000 6.154153 6.961162 6.490979 0.997779 4.690403 3.347601 3.772895 4.597678 0.000000 5.489070 6.345990 5.771124 1.666432 4.067699 3.713758 3.171187 3.961175 1.090524 0.000000 3.162805 3.784389 3.809802 3.889109 5.310989 3.957757 0.974836 1.581735 3.388781 3.051941 0.000000 5.695440 6.431596 6.114431 1.617925 5.172346 3.097565 3.349783 4.148720 1.006257 1.678314 2.750619 0.000000 6.433347 7.117895 6.902545 3.381164 0.964297 3.504531 4.044816 4.875761 3.819657 3.235898 4.443118 4.236362 0.000000 5.899616 6.496260 6.467216 3.745813 1.570290 3.275344 3.546514 4.352388 4.113407 3.543290 3.993303 4.306250 0.984267 0.000000 7.632282 8.327628 8.152357 1.689189 3.454458 2.084357 4.931081 5.909099 2.654542 2.974926 4.756217 3.075015 2.759353 3.160908 0.000000 7.348389 8.048132 7.855350 2.199042 2.474309 2.457436 4.691130 5.649809 3.018469 2.980154 4.713269 3.497853 1.829767 2.349611 0.981869 0.000000 6.297415 6.731301 7.061996 3.225822 4.709741 0.968826 3.779392 4.656452 3.616266 3.896729 3.372580 3.129225 3.864539 3.419811 2.937489 3.191900 0.000000 5.871493 6.275663 6.664372 3.625752 4.163109 1.548942 3.396887 4.249886 3.981371 3.999956 3.226596 3.582286 3.377752 2.742756 3.213937 3.167293 0.973228 0.000000 4.811147 5.699746 5.025700 2.857920 3.507335 4.382376 2.733113 3.396052 2.454715 1.369552 3.043500 2.867417 2.816094 3.070446 3.722812 3.360264 4.456477 4.255049 0.000000 5.307157 6.141655 5.591683 2.966601 2.537574 4.167416 3.115172 3.843810 2.888780 1.915592 3.538954 3.376180 1.911847 2.295298 3.367553 2.782454 4.345707 4.021766 0.976727 0.000000 3.871832 4.739557 4.168230 3.342785 3.861767 4.375993 1.790520 2.415113 2.870964 1.905359 2.242855 2.950046 3.131307 3.072251 4.183496 3.833876 4.235448 3.941015 0.984751 1.567015 0.000000 4.903112 5.311368 5.657158 4.417597 3.324196 3.222978 2.728635 3.422226 4.596369 4.131248 3.140200 4.384807 2.733638 1.788823 4.102990 3.599455 2.847460 1.929578 3.734780 3.336824 3.254364 0.000000 3.952839 4.411065 4.705742 4.351391 3.807472 3.572005 1.776729 2.436890 4.312073 3.767848 2.293953 4.010439 3.129746 2.315252 4.417784 3.993529 3.074892 2.311342 3.294820 3.132035 2.612526 0.985940 0.000000 5.068586 5.327708 5.864526 5.372618 3.837900 3.955149 3.312909 3.813214 5.555406 5.073186 3.792262 5.307733 3.432517 2.449096 4.961030 4.423491 3.509697 2.545375 4.581785 4.156269 4.038385 0.963881 1.573024 0.000000 4.999571 5.557259 5.590298 3.008460 5.842717 3.076348 2.851076 3.533448 2.612939 2.970760 1.960327 1.636290 4.881540 4.611786 4.010496 4.375273 2.614053 3.065362 3.747613 4.226758 3.385331 4.025718 3.542861 4.801319 0.000000 5.379855 5.851674 5.957406 3.722761 6.794324 3.703855 3.580438 4.108944 3.298401 3.789481 2.619758 2.293475 5.832201 5.549419 4.755575 5.222971 3.196475 3.760023 4.629010 5.164613 4.253114 4.854127 4.359885 5.562055 0.964240 0.000000 5.434583 5.925746 6.123538 2.971758 5.459222 2.212447 3.081653 3.870365 2.905717 3.278978 2.335701 2.067548 4.512605 4.159101 3.548464 3.915561 1.642561 2.196435 4.008286 4.267320 3.675509 3.499856 3.232928 4.247378 1.000541 1.594968 0.000000 8.590272 9.291122 9.095231 2.351173 3.899564 2.740281 5.893241 6.869894 3.344024 3.751491 5.708550 3.842215 3.382625 3.889104 0.964367 1.574051 3.676738 4.007461 4.526262 4.129645 5.074645 4.948533 5.337082 5.758352 4.844889 5.516977 4.372091 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.5568,-.1282,-.2073;5.226,-.169,.4841;5.0293,-.127,-1.0468;-2.0543,1.1182,-1.0498;-1.8128,-3.0802,-.6382;-2.1071,.5866,1.6185;1.8529,-.0273,.0472;2.8334,-.0576,-.0248;-1.2399,1.4977,-1.4838;-.6417,.64,-1.7935;1.5991,.8887,.2635;-.7075,1.9709,-.773;-1.5378,-2.172,-.4666;-.9465,-2.1874,.3201;-3.0719,.1015,-.1643;-2.7585,-.8207,-.2879;-1.2558,.7445,2.0532;-.8305,-.1277,2.1276;.1092,-.4852,-2.007;-.4065,-1.2591,-1.7084;.8876,-.4286,-1.4064;.2312,-1.6303,1.5458;.9705,-1.1516,1.1027;.6188,-2.2189,2.2034;.231,2.2663,.5344;.4291,3.1654,.8212;-.3049,1.8155,1.249;-4.03,.107,-.274; 0.9456111 0.5186526 0.4931525 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.24D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.662869913887 -688.662869914 1 6.864352418085e+02 -2.862543926930e+03 8.637709978395e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8555 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818864. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.38D-14 1.15D-09 XBig12= 3.67D+01 1.13D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.38D-14 1.15D-09 XBig12= 1.51D+00 1.95D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.14D-02 1.42D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 3.01D-05 7.62D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 3.54D-08 3.30D-05. 50 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 3.65D-11 7.80D-07. 4 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 2.32D-14 1.85D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 474 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 81.955 0.969 74.999 0.547 0.150 69.729 92.783 1.068 89.715 1.285 -0.051 84.129 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4220.200S Tue Aug 1 12:30:11 2023 -19.31895 -19.29041 -19.28694 -19.28110 -19.28084 -19.27845 -19.27379 -19.26950 -19.25566 -1.22708 -1.18259 -1.17682 -1.17204 -1.16714 -1.16492 -1.16212 -1.14899 -1.14090 -0.72758 -0.71380 -0.70722 -0.70036 -0.69799 -0.69250 -0.68709 -0.68347 -0.68027 -0.66785 -0.59869 -0.57718 -0.57091 -0.56220 -0.55360 -0.54696 -0.53971 -0.52365 -0.51375 -0.48865 -0.48493 -0.48295 -0.47742 -0.47487 -0.46912 -0.46493 -0.45267 -0.13915 -0.10939 -0.09852 -0.09146 -0.07842 -0.05747 -0.03794 -0.03643 -0.02463 -0.02334 -0.01835 -0.01300 -0.00290 0.01148 0.01532 0.01893 0.02683 0.03623 0.03890 0.04142 0.04731 0.05174 0.05738 0.06644 0.08157 0.08453 0.09479 0.09563 0.09958 0.10030 0.10494 0.10973 0.11369 0.11659 0.12163 0.12301 0.12953 0.13071 0.13899 0.15035 0.15268 0.16544 0.16947 0.17852 0.18415 0.19874 0.21463 0.25283 0.28204 0.29479 0.29564 0.30921 0.32688 0.34798 0.36018 0.36673 0.37307 0.38113 0.39454 0.39483 0.40453 0.41115 0.42468 0.43224 0.44156 0.45091 0.45512 0.46585 0.49388 0.49818 0.53337 0.54143 0.55781 0.58512 0.75447 0.76131 0.78600 0.79547 0.79788 0.80059 0.81449 0.82362 0.83038 0.83640 0.84859 0.87044 0.87586 0.88798 0.89140 0.89863 0.90444 0.91615 0.93035 0.93744 0.94971 0.95792 0.96144 0.97014 0.97333 1.00606 1.01664 1.06387 1.09981 1.11478 1.11896 1.12387 1.13242 1.14431 1.16089 1.17596 1.17923 1.20451 1.21447 1.21725 1.24508 1.26089 1.27201 1.28398 1.29784 1.32343 1.34138 1.34785 1.36722 1.37755 1.38754 1.39200 1.40933 1.42503 1.44794 1.45274 1.46151 1.47915 1.49071 1.49915 1.53704 1.54984 1.55508 1.57105 1.58636 1.60161 1.62293 1.65285 1.66145 1.67651 1.68870 1.72544 1.75642 1.84429 1.88475 1.89478 1.90256 1.90635 1.94728 1.98922 2.02412 2.04888 2.07377 2.09062 2.10213 2.13780 2.14587 2.16039 2.20345 2.20954 2.23404 2.24651 2.26145 2.27707 2.36575 2.38194 2.39126 2.42000 2.42553 2.45761 2.49181 2.50641 2.51559 2.53372 2.59474 2.61730 2.63191 2.65722 2.67006 2.69003 2.71425 2.79535 2.91322 2.93188 2.93474 2.94613 2.95629 2.96784 2.97597 2.99343 2.99791 3.00280 3.01390 3.01785 3.05035 3.05375 3.06776 3.07416 3.13860 3.14710 3.15422 3.15710 3.16250 3.18362 3.19200 3.19597 3.21673 3.23560 3.38303 3.52197 3.53070 3.55186 3.55590 3.57042 3.57823 3.59782 3.63294 3.67842 3.71972 3.73779 3.74531 3.75689 3.75945 3.77805 3.78830 3.80147 3.83950 4.79313 4.82458 4.83754 4.86005 4.87513 4.88135 4.89266 4.92643 5.06746 5.20393 5.22117 5.24007 5.26652 5.27520 5.29903 5.33291 5.37156 5.47929 5.49004 5.49445 5.50196 5.50892 5.52666 5.54777 5.55045 5.57534 5.66752 49.72099 49.74391 49.76029 49.76886 49.76997 49.78336 49.80065 49.81667 49.82828 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.626636 0.310987 0.308782 0.397976 0.350254 0.313139 -0.880129 0.561983 -0.510928 0.453397 0.365525 0.405724 -0.716758 0.375395 -0.712937 0.367493 -0.597010 0.340519 -0.589288 0.341057 0.370978 -0.722119 0.382854 0.344092 -0.764930 0.358150 0.413206 0.359224 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 19 22 25 O O O O O O O O O -0.006867 0.047379 0.746169 0.008890 0.013780 0.056648 0.122747 0.004827 0.006426 1.00000 6.71128881e-01 -7.72629809e-01 3.85250549e-01 8.19551957e+01 9.68603720e-01 7.49988927e+01 5.46972289e-01 1.49646615e-01 6.97287353e+01 0.0010 0.0011 0.0013 2.5070 3.5906 4.1088 36.3668 38.2510 76.8486 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.3613 38.2498 76.8483 80.6268 87.3368 89.8925 94.4711 102.1013 122.7294 135.8388 147.4134 166.1034 181.7692 197.1508 201.8556 212.9427 231.3519 257.0554 266.4622 275.0773 306.4670 310.8451 328.9396 333.5068 372.0189 400.4898 434.0818 440.5563 477.0255 493.1302 512.4201 551.3167 562.5516 581.8091 604.0095 635.5404 669.7989 702.1621 739.2261 761.3665 797.3121 835.8399 856.1067 909.0164 930.6261 946.2452 1013.7679 1099.4856 1390.2865 1617.7742 1637.5425 1639.4287 1643.3912 1654.6685 1666.3560 1673.9923 1691.2269 1766.5796 1844.9901 1862.5483 3027.1514 3178.2082 3231.9078 3377.9642 3425.7723 3452.8030 3506.3245 3512.7114 3618.0581 3648.5217 3658.3918 3765.6881 3814.4107 3850.0857 3850.3607 3853.2492 3857.1701 3909.9538 4.8314 5.1159 5.8161 5.7580 4.3947 3.0129 1.3366 5.9825 6.5069 4.4154 5.0261 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6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF11 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 623.7019000407 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0270826727 0.000000 0.963122 0.000000 0.963324 1.544047 0.000000 6.780066 7.550663 7.192189 0.000000 7.033605 7.699303 7.463430 4.225401 0.000000 6.946396 7.458754 7.651272 2.721329 4.315608 0.000000 2.717671 3.404207 3.360966 4.216868 4.819480 4.304430 0.000000 1.734474 2.448682 2.423100 5.130534 5.576700 5.246344 0.983554 0.000000 6.154153 6.961162 6.490979 0.997779 4.690403 3.347601 3.772895 4.597678 0.000000 5.489070 6.345990 5.771124 1.666432 4.067699 3.713758 3.171187 3.961175 1.090524 0.000000 3.162805 3.784389 3.809802 3.889109 5.310989 3.957757 0.974836 1.581735 3.388781 3.051941 0.000000 5.695440 6.431596 6.114431 1.617925 5.172346 3.097565 3.349783 4.148720 1.006257 1.678314 2.750619 0.000000 6.433347 7.117895 6.902545 3.381164 0.964297 3.504531 4.044816 4.875761 3.819657 3.235898 4.443118 4.236362 0.000000 5.899616 6.496260 6.467216 3.745813 1.570290 3.275344 3.546514 4.352388 4.113407 3.543290 3.993303 4.306250 0.984267 0.000000 7.632282 8.327628 8.152357 1.689189 3.454458 2.084357 4.931081 5.909099 2.654542 2.974926 4.756217 3.075015 2.759353 3.160908 0.000000 7.348389 8.048132 7.855350 2.199042 2.474309 2.457436 4.691130 5.649809 3.018469 2.980154 4.713269 3.497853 1.829767 2.349611 0.981869 0.000000 6.297415 6.731301 7.061996 3.225822 4.709741 0.968826 3.779392 4.656452 3.616266 3.896729 3.372580 3.129225 3.864539 3.419811 2.937489 3.191900 0.000000 5.871493 6.275663 6.664372 3.625752 4.163109 1.548942 3.396887 4.249886 3.981371 3.999956 3.226596 3.582286 3.377752 2.742756 3.213937 3.167293 0.973228 0.000000 4.811147 5.699746 5.025700 2.857920 3.507335 4.382376 2.733113 3.396052 2.454715 1.369552 3.043500 2.867417 2.816094 3.070446 3.722812 3.360264 4.456477 4.255049 0.000000 5.307157 6.141655 5.591683 2.966601 2.537574 4.167416 3.115172 3.843810 2.888780 1.915592 3.538954 3.376180 1.911847 2.295298 3.367553 2.782454 4.345707 4.021766 0.976727 0.000000 3.871832 4.739557 4.168230 3.342785 3.861767 4.375993 1.790520 2.415113 2.870964 1.905359 2.242855 2.950046 3.131307 3.072251 4.183496 3.833876 4.235448 3.941015 0.984751 1.567015 0.000000 4.903112 5.311368 5.657158 4.417597 3.324196 3.222978 2.728635 3.422226 4.596369 4.131248 3.140200 4.384807 2.733638 1.788823 4.102990 3.599455 2.847460 1.929578 3.734780 3.336824 3.254364 0.000000 3.952839 4.411065 4.705742 4.351391 3.807472 3.572005 1.776729 2.436890 4.312073 3.767848 2.293953 4.010439 3.129746 2.315252 4.417784 3.993529 3.074892 2.311342 3.294820 3.132035 2.612526 0.985940 0.000000 5.068586 5.327708 5.864526 5.372618 3.837900 3.955149 3.312909 3.813214 5.555406 5.073186 3.792262 5.307733 3.432517 2.449096 4.961030 4.423491 3.509697 2.545375 4.581785 4.156269 4.038385 0.963881 1.573024 0.000000 4.999571 5.557259 5.590298 3.008460 5.842717 3.076348 2.851076 3.533448 2.612939 2.970760 1.960327 1.636290 4.881540 4.611786 4.010496 4.375273 2.614053 3.065362 3.747613 4.226758 3.385331 4.025718 3.542861 4.801319 0.000000 5.379855 5.851674 5.957406 3.722761 6.794324 3.703855 3.580438 4.108944 3.298401 3.789481 2.619758 2.293475 5.832201 5.549419 4.755575 5.222971 3.196475 3.760023 4.629010 5.164613 4.253114 4.854127 4.359885 5.562055 0.964240 0.000000 5.434583 5.925746 6.123538 2.971758 5.459222 2.212447 3.081653 3.870365 2.905717 3.278978 2.335701 2.067548 4.512605 4.159101 3.548464 3.915561 1.642561 2.196435 4.008286 4.267320 3.675509 3.499856 3.232928 4.247378 1.000541 1.594968 0.000000 8.590272 9.291122 9.095231 2.351173 3.899564 2.740281 5.893241 6.869894 3.344024 3.751491 5.708550 3.842215 3.382625 3.889104 0.964367 1.574051 3.676738 4.007461 4.526262 4.129645 5.074645 4.948533 5.337082 5.758352 4.844889 5.516977 4.372091 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.5568,-.1282,-.2073;5.226,-.169,.4841;5.0293,-.127,-1.0468;-2.0543,1.1182,-1.0498;-1.8128,-3.0802,-.6382;-2.1071,.5866,1.6185;1.8529,-.0273,.0472;2.8334,-.0576,-.0248;-1.2399,1.4977,-1.4838;-.6417,.64,-1.7935;1.5991,.8887,.2635;-.7075,1.9709,-.773;-1.5378,-2.172,-.4666;-.9465,-2.1874,.3201;-3.0719,.1015,-.1643;-2.7585,-.8207,-.2879;-1.2558,.7445,2.0532;-.8305,-.1277,2.1276;.1092,-.4852,-2.007;-.4065,-1.2591,-1.7084;.8876,-.4286,-1.4064;.2312,-1.6303,1.5458;.9705,-1.1516,1.1027;.6188,-2.2189,2.2034;.231,2.2663,.5344;.4291,3.1654,.8212;-.3049,1.8155,1.249;-4.03,.107,-.274; 0.9456111 0.5186526 0.4931525 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.24D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.662869913877 -688.662869914 1 6.864352047255e+02 -2.862543916155e+03 8.637710241479e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT52.700S Tue Aug 1 12:30:18 2023 -19.31895 -19.29041 -19.28695 -19.28110 -19.28083 -19.27845 -19.27379 -19.26950 -19.25566 -1.22708 -1.18259 -1.17682 -1.17204 -1.16714 -1.16492 -1.16212 -1.14899 -1.14090 -0.72758 -0.71380 -0.70722 -0.70036 -0.69798 -0.69250 -0.68709 -0.68347 -0.68027 -0.66785 -0.59869 -0.57718 -0.57091 -0.56220 -0.55359 -0.54696 -0.53971 -0.52365 -0.51375 -0.48865 -0.48493 -0.48295 -0.47742 -0.47487 -0.46912 -0.46493 -0.45267 -0.13915 -0.10939 -0.09852 -0.09146 -0.07842 -0.05747 -0.03794 -0.03643 -0.02463 -0.02334 -0.01835 -0.01300 -0.00290 0.01148 0.01532 0.01893 0.02683 0.03623 0.03890 0.04142 0.04731 0.05174 0.05738 0.06644 0.08157 0.08453 0.09479 0.09563 0.09958 0.10030 0.10494 0.10973 0.11369 0.11659 0.12163 0.12301 0.12953 0.13071 0.13899 0.15035 0.15268 0.16544 0.16947 0.17852 0.18415 0.19874 0.21463 0.25283 0.28204 0.29479 0.29564 0.30921 0.32688 0.34798 0.36018 0.36673 0.37307 0.38113 0.39454 0.39483 0.40453 0.41115 0.42468 0.43224 0.44156 0.45091 0.45512 0.46585 0.49388 0.49818 0.53337 0.54143 0.55781 0.58512 0.75447 0.76131 0.78600 0.79547 0.79788 0.80059 0.81449 0.82362 0.83038 0.83640 0.84859 0.87044 0.87586 0.88798 0.89140 0.89863 0.90444 0.91615 0.93035 0.93744 0.94971 0.95792 0.96144 0.97014 0.97333 1.00606 1.01664 1.06387 1.09981 1.11478 1.11896 1.12387 1.13242 1.14431 1.16089 1.17596 1.17923 1.20451 1.21447 1.21725 1.24509 1.26089 1.27201 1.28398 1.29784 1.32343 1.34138 1.34785 1.36722 1.37755 1.38754 1.39200 1.40933 1.42503 1.44794 1.45275 1.46151 1.47915 1.49071 1.49915 1.53704 1.54984 1.55508 1.57105 1.58636 1.60161 1.62293 1.65285 1.66145 1.67651 1.68870 1.72544 1.75642 1.84429 1.88475 1.89478 1.90257 1.90635 1.94728 1.98922 2.02412 2.04888 2.07377 2.09062 2.10213 2.13780 2.14587 2.16039 2.20345 2.20954 2.23404 2.24651 2.26145 2.27707 2.36575 2.38194 2.39126 2.42000 2.42553 2.45761 2.49181 2.50641 2.51559 2.53372 2.59474 2.61730 2.63191 2.65722 2.67006 2.69003 2.71425 2.79535 2.91322 2.93188 2.93474 2.94613 2.95629 2.96784 2.97597 2.99343 2.99791 3.00280 3.01390 3.01785 3.05035 3.05375 3.06776 3.07416 3.13860 3.14710 3.15422 3.15711 3.16250 3.18362 3.19200 3.19597 3.21673 3.23560 3.38303 3.52197 3.53070 3.55186 3.55590 3.57042 3.57823 3.59782 3.63294 3.67842 3.71972 3.73779 3.74531 3.75689 3.75945 3.77805 3.78830 3.80147 3.83950 4.79313 4.82458 4.83755 4.86005 4.87513 4.88135 4.89266 4.92643 5.06746 5.20393 5.22117 5.24007 5.26652 5.27520 5.29903 5.33291 5.37156 5.47929 5.49004 5.49445 5.50196 5.50893 5.52666 5.54777 5.55045 5.57534 5.66752 49.72099 49.74391 49.76030 49.76886 49.76997 49.78336 49.80065 49.81667 49.82828 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.626635 0.310987 0.308781 0.397976 0.350254 0.313139 -0.880130 0.561983 -0.510927 0.453396 0.365525 0.405723 -0.716759 0.375395 -0.712936 0.367493 -0.597010 0.340519 -0.589286 0.341057 0.370977 -0.722118 0.382854 0.344092 -0.764928 0.358149 0.413206 0.359223 1.00000 1.7058 -1.9638 0.9792 2.7794 -0.2358 -34.4033 -57.2430 4.5520 4.1960 -1.3153 30.3915 -3.7759 -26.6156 4.5520 4.1960 -1.3153 127.7607 -10.9639 12.3844 -14.1873 -16.3146 -17.9077 21.0645 -18.2849 16.2424 -6.3174 -85.2556 -401.5863 -623.4829 -22.2421 -17.5316 83.3536 34.9421 20.5523 -43.4390 -366.7848 -304.0397 -175.9750 3.9264 30.1572 5.6754 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-178 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF11 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6628699 RMSD=9.967e-09 Dipole=-0.6502547,-0.8465774,-0.2371908 Quadrupole=22.3924236,-3.2217277,-19.1706959,-2.1627906,5.1220612,-2.5630691 PG=C01 [X(H19O9)] 0 -4.5640980366 -0.1635453722 0.0876235667 0 -5.2087607334 -0.357912571 -0.6010234778 0 -5.0651904114 0.0041762175 0.8930852805 0 2.002183331 1.3378997766 0.8615171966 0 1.81415877 -2.8578302587 1.3246662642 0 2.1516890593 0.2649282078 -1.6348822985 0 -1.8541599076 -0.0737547177 -0.0965126191 0 -2.836180516 -0.1043443299 -0.0509235418 0 1.1698271411 1.7858832369 1.1809795806 0 0.5693794875 1.0016068736 1.6431663277 0 -1.6016397259 0.7814128822 -0.4905006387 0 0.6577701513 2.0925389373 0.370848448 0 1.5367229616 -2.0096444925 0.9593180767 0 0.9730707364 -2.1976681055 0.1746367648 0 3.0591021004 0.1762755226 0.2394941888 0 2.7501892559 -0.705210642 0.5421840573 0 1.3143577375 0.3153086901 -2.1196116903 0 0.9000006049 -0.5601467529 -2.0244296299 0 -0.1778763594 -0.0669029723 2.0621747073 0 0.3549306053 -0.8774459829 1.9475750202 0 -0.9356487333 -0.1488057301 1.4386306727 0 -0.1670071731 -1.9262872733 -1.1768303456 0 -0.9255238705 -1.3781388627 -0.8665655797 0 -0.5262474282 -2.6447599817 -1.7095679417 0 -0.2379388766 2.0948540785 -0.9985112796 0 -0.4344071085 2.9114648956 -1.4721213637 0 0.3264284895 1.5143242744 -1.5863526689 0 4.0127640017 0.2199458685 0.3759668249 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.5641,-.1635,.0876;-5.2088,-.3579,-.601;-5.0652,.0042,.8931;2.0022,1.3379,.8615;1.8142,-2.8578,1.3247;2.1517,.2649,-1.6349;-1.8542,-.0738,-.0965;-2.8362,-.1043,-.0509;1.1698,1.7859,1.181;.5694,1.0016,1.6432;-1.6016,.7814,-.4905;.6578,2.0925,.3708;1.5367,-2.0096,.9593;.9731,-2.1977,.1746;3.0591,.1763,.2395;2.7502,-.7052,.5422;1.3144,.3153,-2.1196;.9,-.5601,-2.0244;-.1779,-.0669,2.0622;.3549,-.8774,1.9476;-.9356,-.1488,1.4386;-.167,-1.9263,-1.1768;-.9255,-1.3781,-.8666;-.5262,-2.6448,-1.7096;-.2379,2.0949,-.9985;-.4344,2.9115,-1.4721;.3264,1.5143,-1.5864;4.0128,.2199,.376; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ CONF11 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 623.7019000407 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0270826727 0.000000 0.963122 0.000000 0.963324 1.544047 0.000000 6.780066 7.550663 7.192189 0.000000 7.033605 7.699303 7.463430 4.225401 0.000000 6.946396 7.458754 7.651272 2.721329 4.315608 0.000000 2.717671 3.404207 3.360966 4.216868 4.819480 4.304430 0.000000 1.734474 2.448682 2.423100 5.130534 5.576700 5.246344 0.983554 0.000000 6.154153 6.961162 6.490979 0.997779 4.690403 3.347601 3.772895 4.597678 0.000000 5.489070 6.345990 5.771124 1.666432 4.067699 3.713758 3.171187 3.961175 1.090524 0.000000 3.162805 3.784389 3.809802 3.889109 5.310989 3.957757 0.974836 1.581735 3.388781 3.051941 0.000000 5.695440 6.431596 6.114431 1.617925 5.172346 3.097565 3.349783 4.148720 1.006257 1.678314 2.750619 0.000000 6.433347 7.117895 6.902545 3.381164 0.964297 3.504531 4.044816 4.875761 3.819657 3.235898 4.443118 4.236362 0.000000 5.899616 6.496260 6.467216 3.745813 1.570290 3.275344 3.546514 4.352388 4.113407 3.543290 3.993303 4.306250 0.984267 0.000000 7.632282 8.327628 8.152357 1.689189 3.454458 2.084357 4.931081 5.909099 2.654542 2.974926 4.756217 3.075015 2.759353 3.160908 0.000000 7.348389 8.048132 7.855350 2.199042 2.474309 2.457436 4.691130 5.649809 3.018469 2.980154 4.713269 3.497853 1.829767 2.349611 0.981869 0.000000 6.297415 6.731301 7.061996 3.225822 4.709741 0.968826 3.779392 4.656452 3.616266 3.896729 3.372580 3.129225 3.864539 3.419811 2.937489 3.191900 0.000000 5.871493 6.275663 6.664372 3.625752 4.163109 1.548942 3.396887 4.249886 3.981371 3.999956 3.226596 3.582286 3.377752 2.742756 3.213937 3.167293 0.973228 0.000000 4.811147 5.699746 5.025700 2.857920 3.507335 4.382376 2.733113 3.396052 2.454715 1.369552 3.043500 2.867417 2.816094 3.070446 3.722812 3.360264 4.456477 4.255049 0.000000 5.307157 6.141655 5.591683 2.966601 2.537574 4.167416 3.115172 3.843810 2.888780 1.915592 3.538954 3.376180 1.911847 2.295298 3.367553 2.782454 4.345707 4.021766 0.976727 0.000000 3.871832 4.739557 4.168230 3.342785 3.861767 4.375993 1.790520 2.415113 2.870964 1.905359 2.242855 2.950046 3.131307 3.072251 4.183496 3.833876 4.235448 3.941015 0.984751 1.567015 0.000000 4.903112 5.311368 5.657158 4.417597 3.324196 3.222978 2.728635 3.422226 4.596369 4.131248 3.140200 4.384807 2.733638 1.788823 4.102990 3.599455 2.847460 1.929578 3.734780 3.336824 3.254364 0.000000 3.952839 4.411065 4.705742 4.351391 3.807472 3.572005 1.776729 2.436890 4.312073 3.767848 2.293953 4.010439 3.129746 2.315252 4.417784 3.993529 3.074892 2.311342 3.294820 3.132035 2.612526 0.985940 0.000000 5.068586 5.327708 5.864526 5.372618 3.837900 3.955149 3.312909 3.813214 5.555406 5.073186 3.792262 5.307733 3.432517 2.449096 4.961030 4.423491 3.509697 2.545375 4.581785 4.156269 4.038385 0.963881 1.573024 0.000000 4.999571 5.557259 5.590298 3.008460 5.842717 3.076348 2.851076 3.533448 2.612939 2.970760 1.960327 1.636290 4.881540 4.611786 4.010496 4.375273 2.614053 3.065362 3.747613 4.226758 3.385331 4.025718 3.542861 4.801319 0.000000 5.379855 5.851674 5.957406 3.722761 6.794324 3.703855 3.580438 4.108944 3.298401 3.789481 2.619758 2.293475 5.832201 5.549419 4.755575 5.222971 3.196475 3.760023 4.629010 5.164613 4.253114 4.854127 4.359885 5.562055 0.964240 0.000000 5.434583 5.925746 6.123538 2.971758 5.459222 2.212447 3.081653 3.870365 2.905717 3.278978 2.335701 2.067548 4.512605 4.159101 3.548464 3.915561 1.642561 2.196435 4.008286 4.267320 3.675509 3.499856 3.232928 4.247378 1.000541 1.594968 0.000000 8.590272 9.291122 9.095231 2.351173 3.899564 2.740281 5.893241 6.869894 3.344024 3.751491 5.708550 3.842215 3.382625 3.889104 0.964367 1.574051 3.676738 4.007461 4.526262 4.129645 5.074645 4.948533 5.337082 5.758352 4.844889 5.516977 4.372091 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.5568,-.1282,-.2073;5.226,-.169,.4841;5.0293,-.127,-1.0468;-2.0543,1.1182,-1.0498;-1.8128,-3.0802,-.6382;-2.1071,.5866,1.6185;1.8529,-.0273,.0472;2.8334,-.0576,-.0248;-1.2399,1.4977,-1.4838;-.6417,.64,-1.7935;1.5991,.8887,.2635;-.7075,1.9709,-.773;-1.5378,-2.172,-.4666;-.9465,-2.1874,.3201;-3.0719,.1015,-.1643;-2.7585,-.8207,-.2879;-1.2558,.7445,2.0532;-.8305,-.1277,2.1276;.1092,-.4852,-2.007;-.4065,-1.2591,-1.7084;.8876,-.4286,-1.4064;.2312,-1.6303,1.5458;.9705,-1.1516,1.1027;.6188,-2.2189,2.2034;.231,2.2663,.5344;.4291,3.1654,.8212;-.3049,1.8155,1.249;-4.03,.107,-.274; 0.9456111 0.5186526 0.4931525 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.24D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.662869913877 -688.662869914 1 6.864352047255e+02 -2.862543916155e+03 8.637710241479e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1484.900S Tue Aug 1 12:33:49 2023 -19.31895 -19.29041 -19.28695 -19.28110 -19.28083 -19.27845 -19.27379 -19.26950 -19.25566 -1.22708 -1.18259 -1.17682 -1.17204 -1.16714 -1.16492 -1.16212 -1.14899 -1.14090 -0.72758 -0.71380 -0.70722 -0.70036 -0.69798 -0.69250 -0.68709 -0.68347 -0.68027 -0.66785 -0.59869 -0.57718 -0.57091 -0.56220 -0.55359 -0.54696 -0.53971 -0.52365 -0.51375 -0.48865 -0.48493 -0.48295 -0.47742 -0.47487 -0.46912 -0.46493 -0.45267 -0.13915 -0.10939 -0.09852 -0.09146 -0.07842 -0.05747 -0.03794 -0.03643 -0.02463 -0.02334 -0.01835 -0.01300 -0.00290 0.01148 0.01532 0.01893 0.02683 0.03623 0.03890 0.04142 0.04731 0.05174 0.05738 0.06644 0.08157 0.08453 0.09479 0.09563 0.09958 0.10030 0.10494 0.10973 0.11369 0.11659 0.12163 0.12301 0.12953 0.13071 0.13899 0.15035 0.15268 0.16544 0.16947 0.17852 0.18415 0.19874 0.21463 0.25283 0.28204 0.29479 0.29564 0.30921 0.32688 0.34798 0.36018 0.36673 0.37307 0.38113 0.39454 0.39483 0.40453 0.41115 0.42468 0.43224 0.44156 0.45091 0.45512 0.46585 0.49388 0.49818 0.53337 0.54143 0.55781 0.58512 0.75447 0.76131 0.78600 0.79547 0.79788 0.80059 0.81449 0.82362 0.83038 0.83640 0.84859 0.87044 0.87586 0.88798 0.89140 0.89863 0.90444 0.91615 0.93035 0.93744 0.94971 0.95792 0.96144 0.97014 0.97333 1.00606 1.01664 1.06387 1.09981 1.11478 1.11896 1.12387 1.13242 1.14431 1.16089 1.17596 1.17923 1.20451 1.21447 1.21725 1.24509 1.26089 1.27201 1.28398 1.29784 1.32343 1.34138 1.34785 1.36722 1.37755 1.38754 1.39200 1.40933 1.42503 1.44794 1.45275 1.46151 1.47915 1.49071 1.49915 1.53704 1.54984 1.55508 1.57105 1.58636 1.60161 1.62293 1.65285 1.66145 1.67651 1.68870 1.72544 1.75642 1.84429 1.88475 1.89478 1.90257 1.90635 1.94728 1.98922 2.02412 2.04888 2.07377 2.09062 2.10213 2.13780 2.14587 2.16039 2.20345 2.20954 2.23404 2.24651 2.26145 2.27707 2.36575 2.38194 2.39126 2.42000 2.42553 2.45761 2.49181 2.50641 2.51559 2.53372 2.59474 2.61730 2.63191 2.65722 2.67006 2.69003 2.71425 2.79535 2.91322 2.93188 2.93474 2.94613 2.95629 2.96784 2.97597 2.99343 2.99791 3.00280 3.01390 3.01785 3.05035 3.05375 3.06776 3.07416 3.13860 3.14710 3.15422 3.15711 3.16250 3.18362 3.19200 3.19597 3.21673 3.23560 3.38303 3.52197 3.53070 3.55186 3.55590 3.57042 3.57823 3.59782 3.63294 3.67842 3.71972 3.73779 3.74531 3.75689 3.75945 3.77805 3.78830 3.80147 3.83950 4.79313 4.82458 4.83755 4.86005 4.87513 4.88135 4.89266 4.92643 5.06746 5.20393 5.22117 5.24007 5.26652 5.27520 5.29903 5.33291 5.37156 5.47929 5.49004 5.49445 5.50196 5.50893 5.52666 5.54777 5.55045 5.57534 5.66752 49.72099 49.74391 49.76030 49.76886 49.76997 49.78336 49.80065 49.81667 49.82828 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.626635 0.310987 0.308781 0.397976 0.350254 0.313139 -0.880130 0.561983 -0.510927 0.453396 0.365525 0.405723 -0.716759 0.375395 -0.712936 0.367493 -0.597010 0.340519 -0.589286 0.341057 0.370977 -0.722118 0.382854 0.344092 -0.764928 0.358149 0.413206 0.359223 1.00000 1.7058 -1.9638 0.9792 2.7794 -0.2358 -34.4033 -57.2430 4.5520 4.1960 -1.3153 30.3915 -3.7759 -26.6156 4.5520 4.1960 -1.3153 127.7607 -10.9639 12.3844 -14.1873 -16.3146 -17.9077 21.0645 -18.2849 16.2424 -6.3174 -85.2556 -401.5863 -623.4829 -22.2421 -17.5316 83.3536 34.9421 20.5523 -43.4390 -366.7848 -304.0397 -175.9750 3.9264 30.1572 5.6754 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-178 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF11 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6628699 RMSD=9.967e-09 Dipole=-0.6502547,-0.8465774,-0.2371908 Quadrupole=22.3924236,-3.2217277,-19.1706959,-2.1627906,5.1220612,-2.5630691 PG=C01 [X(H19O9)] 0 -4.5640980366 -0.1635453722 0.0876235667 0 -5.2087607334 -0.357912571 -0.6010234778 0 -5.0651904114 0.0041762175 0.8930852805 0 2.002183331 1.3378997766 0.8615171966 0 1.81415877 -2.8578302587 1.3246662642 0 2.1516890593 0.2649282078 -1.6348822985 0 -1.8541599076 -0.0737547177 -0.0965126191 0 -2.836180516 -0.1043443299 -0.0509235418 0 1.1698271411 1.7858832369 1.1809795806 0 0.5693794875 1.0016068736 1.6431663277 0 -1.6016397259 0.7814128822 -0.4905006387 0 0.6577701513 2.0925389373 0.370848448 0 1.5367229616 -2.0096444925 0.9593180767 0 0.9730707364 -2.1976681055 0.1746367648 0 3.0591021004 0.1762755226 0.2394941888 0 2.7501892559 -0.705210642 0.5421840573 0 1.3143577375 0.3153086901 -2.1196116903 0 0.9000006049 -0.5601467529 -2.0244296299 0 -0.1778763594 -0.0669029723 2.0621747073 0 0.3549306053 -0.8774459829 1.9475750202 0 -0.9356487333 -0.1488057301 1.4386306727 0 -0.1670071731 -1.9262872733 -1.1768303456 0 -0.9255238705 -1.3781388627 -0.8665655797 0 -0.5262474282 -2.6447599817 -1.7095679417 0 -0.2379388766 2.0948540785 -0.9985112796 0 -0.4344071085 2.9114648956 -1.4721213637 0 0.3264284895 1.5143242744 -1.5863526689 0 4.0127640017 0.2199458685 0.3759668249 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.5641,-.1635,.0876;-5.2088,-.3579,-.601;-5.0652,.0042,.8931;2.0022,1.3379,.8615;1.8142,-2.8578,1.3247;2.1517,.2649,-1.6349;-1.8542,-.0738,-.0965;-2.8362,-.1043,-.0509;1.1698,1.7859,1.181;.5694,1.0016,1.6432;-1.6016,.7814,-.4905;.6578,2.0925,.3708;1.5367,-2.0096,.9593;.9731,-2.1977,.1746;3.0591,.1763,.2395;2.7502,-.7052,.5422;1.3144,.3153,-2.1196;.9,-.5601,-2.0244;-.1779,-.0669,2.0622;.3549,-.8774,1.9476;-.9356,-.1488,1.4386;-.167,-1.9263,-1.1768;-.9255,-1.3781,-.8666;-.5262,-2.6448,-1.7096;-.2379,2.0949,-.9985;-.4344,2.9115,-1.4721;.3264,1.5143,-1.5864;4.0128,.2199,.376; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point basicity/ CONF11 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 522 A 522 731 576 45 45 623.7019000407 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0270826727 0.000000 0.963122 0.000000 0.963324 1.544047 0.000000 6.780066 7.550663 7.192189 0.000000 7.033605 7.699303 7.463430 4.225401 0.000000 6.946396 7.458754 7.651272 2.721329 4.315608 0.000000 2.717671 3.404207 3.360966 4.216868 4.819480 4.304430 0.000000 1.734474 2.448682 2.423100 5.130534 5.576700 5.246344 0.983554 0.000000 6.154153 6.961162 6.490979 0.997779 4.690403 3.347601 3.772895 4.597678 0.000000 5.489070 6.345990 5.771124 1.666432 4.067699 3.713758 3.171187 3.961175 1.090524 0.000000 3.162805 3.784389 3.809802 3.889109 5.310989 3.957757 0.974836 1.581735 3.388781 3.051941 0.000000 5.695440 6.431596 6.114431 1.617925 5.172346 3.097565 3.349783 4.148720 1.006257 1.678314 2.750619 0.000000 6.433347 7.117895 6.902545 3.381164 0.964297 3.504531 4.044816 4.875761 3.819657 3.235898 4.443118 4.236362 0.000000 5.899616 6.496260 6.467216 3.745813 1.570290 3.275344 3.546514 4.352388 4.113407 3.543290 3.993303 4.306250 0.984267 0.000000 7.632282 8.327628 8.152357 1.689189 3.454458 2.084357 4.931081 5.909099 2.654542 2.974926 4.756217 3.075015 2.759353 3.160908 0.000000 7.348389 8.048132 7.855350 2.199042 2.474309 2.457436 4.691130 5.649809 3.018469 2.980154 4.713269 3.497853 1.829767 2.349611 0.981869 0.000000 6.297415 6.731301 7.061996 3.225822 4.709741 0.968826 3.779392 4.656452 3.616266 3.896729 3.372580 3.129225 3.864539 3.419811 2.937489 3.191900 0.000000 5.871493 6.275663 6.664372 3.625752 4.163109 1.548942 3.396887 4.249886 3.981371 3.999956 3.226596 3.582286 3.377752 2.742756 3.213937 3.167293 0.973228 0.000000 4.811147 5.699746 5.025700 2.857920 3.507335 4.382376 2.733113 3.396052 2.454715 1.369552 3.043500 2.867417 2.816094 3.070446 3.722812 3.360264 4.456477 4.255049 0.000000 5.307157 6.141655 5.591683 2.966601 2.537574 4.167416 3.115172 3.843810 2.888780 1.915592 3.538954 3.376180 1.911847 2.295298 3.367553 2.782454 4.345707 4.021766 0.976727 0.000000 3.871832 4.739557 4.168230 3.342785 3.861767 4.375993 1.790520 2.415113 2.870964 1.905359 2.242855 2.950046 3.131307 3.072251 4.183496 3.833876 4.235448 3.941015 0.984751 1.567015 0.000000 4.903112 5.311368 5.657158 4.417597 3.324196 3.222978 2.728635 3.422226 4.596369 4.131248 3.140200 4.384807 2.733638 1.788823 4.102990 3.599455 2.847460 1.929578 3.734780 3.336824 3.254364 0.000000 3.952839 4.411065 4.705742 4.351391 3.807472 3.572005 1.776729 2.436890 4.312073 3.767848 2.293953 4.010439 3.129746 2.315252 4.417784 3.993529 3.074892 2.311342 3.294820 3.132035 2.612526 0.985940 0.000000 5.068586 5.327708 5.864526 5.372618 3.837900 3.955149 3.312909 3.813214 5.555406 5.073186 3.792262 5.307733 3.432517 2.449096 4.961030 4.423491 3.509697 2.545375 4.581785 4.156269 4.038385 0.963881 1.573024 0.000000 4.999571 5.557259 5.590298 3.008460 5.842717 3.076348 2.851076 3.533448 2.612939 2.970760 1.960327 1.636290 4.881540 4.611786 4.010496 4.375273 2.614053 3.065362 3.747613 4.226758 3.385331 4.025718 3.542861 4.801319 0.000000 5.379855 5.851674 5.957406 3.722761 6.794324 3.703855 3.580438 4.108944 3.298401 3.789481 2.619758 2.293475 5.832201 5.549419 4.755575 5.222971 3.196475 3.760023 4.629010 5.164613 4.253114 4.854127 4.359885 5.562055 0.964240 0.000000 5.434583 5.925746 6.123538 2.971758 5.459222 2.212447 3.081653 3.870365 2.905717 3.278978 2.335701 2.067548 4.512605 4.159101 3.548464 3.915561 1.642561 2.196435 4.008286 4.267320 3.675509 3.499856 3.232928 4.247378 1.000541 1.594968 0.000000 8.590272 9.291122 9.095231 2.351173 3.899564 2.740281 5.893241 6.869894 3.344024 3.751491 5.708550 3.842215 3.382625 3.889104 0.964367 1.574051 3.676738 4.007461 4.526262 4.129645 5.074645 4.948533 5.337082 5.758352 4.844889 5.516977 4.372091 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.5568,-.1282,-.2073;5.226,-.169,.4841;5.0293,-.127,-1.0468;-2.0543,1.1182,-1.0498;-1.8128,-3.0802,-.6382;-2.1071,.5866,1.6185;1.8529,-.0273,.0472;2.8334,-.0576,-.0248;-1.2399,1.4977,-1.4838;-.6417,.64,-1.7935;1.5991,.8887,.2635;-.7075,1.9709,-.773;-1.5378,-2.172,-.4666;-.9465,-2.1874,.3201;-3.0719,.1015,-.1643;-2.7585,-.8207,-.2879;-1.2558,.7445,2.0532;-.8305,-.1277,2.1276;.1092,-.4852,-2.007;-.4065,-1.2591,-1.7084;.8876,-.4286,-1.4064;.2312,-1.6303,1.5458;.9705,-1.1516,1.1027;.6188,-2.2189,2.2034;.231,2.2663,.5344;.4291,3.1654,.8212;-.3049,1.8155,1.249;-4.03,.107,-.274; 0.9456111 0.5186526 0.4931525 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 522 RedAO= T EigKep= 1.38D-04 NBF= 522 NBsUse= 522 1.00D-06 EigRej= -1.00D+00 NBFU= 522 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 576 576 576 576 576 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.670474286697 -688.689425385794 -0.018951099097 -688.689527222669 -0.000101836875 -688.689589826568 -0.000062603899 -688.689600356954 -0.000010530386 -688.689600709725 -0.000000352771 -688.689600756359 -0.000000046634 -688.689600760746 -0.000000004387 -688.689600760755 -0.000000000010 -688.689600761 9 6.863659258977e+02 -2.862617520639e+03 8.638871766127e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414903608 LenY= 1414571256 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1261S Tue Aug 1 12:36:27 2023 -19.31865 -19.28904 -19.28528 -19.27983 -19.27961 -19.27870 -19.27297 -19.26881 -19.25562 -1.22547 -1.18042 -1.17502 -1.17039 -1.16537 -1.16304 -1.16019 -1.14758 -1.13941 -0.72595 -0.71244 -0.70496 -0.69829 -0.69609 -0.69068 -0.68537 -0.68162 -0.67889 -0.66652 -0.59816 -0.57666 -0.56998 -0.56206 -0.55302 -0.54616 -0.53996 -0.52336 -0.51362 -0.48794 -0.48407 -0.48243 -0.47655 -0.47523 -0.46915 -0.46527 -0.45318 -0.13929 -0.10981 -0.09906 -0.09178 -0.07896 -0.05829 -0.03852 -0.03696 -0.02522 -0.02362 -0.01897 -0.01316 -0.00288 0.01089 0.01447 0.01770 0.02536 0.03463 0.03767 0.03963 0.04589 0.05082 0.05616 0.06551 0.07776 0.08134 0.09141 0.09365 0.09608 0.09836 0.10257 0.10721 0.11143 0.11367 0.11887 0.12113 0.12754 0.12933 0.13360 0.14638 0.14958 0.16219 0.16546 0.17280 0.17616 0.18576 0.19890 0.23432 0.25558 0.26923 0.27832 0.28675 0.30830 0.32348 0.32876 0.33997 0.34478 0.35357 0.35908 0.36160 0.36997 0.37137 0.37629 0.38302 0.39089 0.40284 0.41747 0.42053 0.43289 0.44396 0.46236 0.46864 0.48330 0.49185 0.49727 0.50131 0.50991 0.51472 0.52327 0.52546 0.53927 0.54706 0.55699 0.56056 0.56776 0.59713 0.61412 0.61892 0.62832 0.63794 0.65814 0.66543 0.69126 0.69622 0.70043 0.70657 0.71025 0.72343 0.72718 0.74065 0.74782 0.75020 0.76534 0.76941 0.77576 0.77979 0.78779 0.79854 0.80092 0.80199 0.81618 0.81684 0.82421 0.83502 0.83961 0.84654 0.85343 0.85764 0.87370 0.87643 0.88461 0.89378 0.90117 0.90725 0.91338 0.93387 0.93725 0.95301 0.95599 0.95960 0.96238 0.99091 0.99329 1.00050 1.00670 1.01476 1.01856 1.03249 1.04141 1.04448 1.05236 1.06400 1.07214 1.07595 1.09561 1.09705 1.11366 1.12219 1.13080 1.13854 1.14047 1.15710 1.17924 1.19730 1.20879 1.22317 1.22441 1.23999 1.25429 1.25856 1.26991 1.27687 1.28483 1.29908 1.31137 1.31676 1.33726 1.34778 1.35292 1.35616 1.36256 1.37723 1.37908 1.39546 1.41534 1.43013 1.43774 1.44832 1.45105 1.48085 1.49433 1.50049 1.52115 1.54902 1.57258 1.58763 1.60101 1.61235 1.63404 1.64277 1.65305 1.68539 1.70812 1.71393 1.74450 1.78016 1.78705 1.81470 1.84950 1.88521 1.92034 1.95898 1.97108 2.01137 2.04394 2.05759 2.06626 2.08845 2.10448 2.13083 2.15670 2.16904 2.54809 2.54945 2.57555 2.58316 2.58917 2.60360 2.62949 2.64929 2.65522 2.66914 2.67595 2.71908 2.76292 2.79757 2.81699 2.84722 2.85799 2.89050 2.91205 2.92057 2.95339 2.98615 3.03438 3.04329 3.05596 3.07221 3.08181 3.09956 3.10772 3.12053 3.13744 3.14920 3.15528 3.16153 3.17603 3.19283 3.20460 3.21201 3.22572 3.24237 3.24631 3.25119 3.25287 3.28553 3.28652 3.28833 3.29941 3.30373 3.31172 3.32586 3.33675 3.34968 3.35250 3.35279 3.37080 3.37455 3.38072 3.39462 3.40648 3.41563 3.42651 3.43605 3.44366 3.47676 3.56255 3.63093 3.67933 3.68828 3.70130 3.72394 3.73670 3.75534 3.77679 3.82604 3.86339 3.86878 3.87343 3.90546 3.91129 3.91503 3.94397 3.96400 3.97167 3.98478 4.00694 4.01545 4.05195 4.05558 4.07221 4.09356 4.10516 4.13664 4.15087 4.17253 4.18961 4.20356 4.22593 4.23969 4.24808 4.26978 4.28695 4.32537 4.41910 4.44373 4.47015 4.49648 4.50264 4.50949 4.54991 4.57513 4.59646 4.64790 4.65450 4.66846 4.67957 4.70135 4.70551 4.71551 4.72341 4.73106 4.78889 4.84299 4.87666 4.92830 4.96549 4.97179 4.99694 5.00436 5.01469 5.02589 5.03120 5.05334 5.05674 5.07574 5.08740 5.09760 5.10053 5.10756 5.12030 5.12503 5.14456 5.14785 5.15556 5.17088 5.17844 5.18435 5.20172 5.21087 5.22763 5.23564 5.23928 5.24941 5.26284 5.26766 5.28875 5.29198 5.31956 5.32514 5.32928 5.33971 5.35980 5.37099 5.37717 5.38796 5.39903 5.40953 5.42414 5.42775 5.43813 5.44442 5.44555 5.45142 5.46121 5.47705 5.48638 5.51001 5.53017 5.53683 5.56601 5.59558 5.60643 5.61929 5.62852 5.63068 5.63385 5.63674 5.64077 5.65444 5.67428 5.69647 5.74318 5.75272 6.53557 6.68019 6.78458 6.81181 6.82114 6.82531 6.83404 6.85058 6.85616 6.86864 6.88282 6.88316 6.89176 6.90964 6.91821 6.93594 6.95752 6.98631 7.03936 14.18989 14.20510 14.21359 14.21469 14.22247 14.22452 14.23062 14.23455 14.24592 14.25576 14.27168 14.27440 14.28286 14.28760 14.29040 14.29986 14.30687 14.31538 14.32809 14.32859 14.34007 14.34854 14.35151 14.35920 14.36341 14.36595 14.38667 14.51921 14.52937 14.53595 14.53715 14.54242 14.55294 14.56226 14.57530 14.68221 14.78713 14.87593 14.89229 14.89466 14.90319 14.90531 14.91017 14.95335 14.95813 49.84048 49.85405 49.87220 49.88444 49.89605 49.90455 49.93819 49.94845 49.96832 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.503307 0.253420 0.249497 0.414552 0.302109 0.278033 -0.834342 0.516028 -0.624494 0.592057 0.351383 0.437577 -0.679841 0.396323 -0.662255 0.377703 -0.581522 0.318837 -0.657385 0.324510 0.385826 -0.692374 0.412110 0.294898 -0.758043 0.309938 0.468565 0.310198 1.00000 1.5976 -1.7878 0.8430 2.5415 -1.1430 -34.3360 -56.0727 4.2739 4.0961 -1.2987 29.3743 -3.8188 -25.5555 4.2739 4.0961 -1.2987 122.4741 -9.9027 11.1999 -14.3076 -15.3811 -17.4457 20.1301 -17.3408 15.6220 -6.2492 -124.3109 -403.0073 -611.6092 -23.9036 -15.6816 82.3966 33.6623 19.2854 -42.1960 -365.9296 -303.1435 -173.6127 4.1151 30.5646 4.0952 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-178 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF11 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6896008 RMSD=5.221e-09 Dipole=-0.610189,-0.7670416,-0.1978577 Quadrupole=21.6392555,-3.2173919,-18.4218636,-1.9933169,4.9560815,-2.4042859 PG=C01 [X(H19O9)] 0 -4.5640980366 -0.1635453722 0.0876235667 0 -5.2087607334 -0.357912571 -0.6010234778 0 -5.0651904114 0.0041762175 0.8930852805 0 2.002183331 1.3378997766 0.8615171966 0 1.81415877 -2.8578302587 1.3246662642 0 2.1516890593 0.2649282078 -1.6348822985 0 -1.8541599076 -0.0737547177 -0.0965126191 0 -2.836180516 -0.1043443299 -0.0509235418 0 1.1698271411 1.7858832369 1.1809795806 0 0.5693794875 1.0016068736 1.6431663277 0 -1.6016397259 0.7814128822 -0.4905006387 0 0.6577701513 2.0925389373 0.370848448 0 1.5367229616 -2.0096444925 0.9593180767 0 0.9730707364 -2.1976681055 0.1746367648 0 3.0591021004 0.1762755226 0.2394941888 0 2.7501892559 -0.705210642 0.5421840573 0 1.3143577375 0.3153086901 -2.1196116903 0 0.9000006049 -0.5601467529 -2.0244296299 0 -0.1778763594 -0.0669029723 2.0621747073 0 0.3549306053 -0.8774459829 1.9475750202 0 -0.9356487333 -0.1488057301 1.4386306727 0 -0.1670071731 -1.9262872733 -1.1768303456 0 -0.9255238705 -1.3781388627 -0.8665655797 0 -0.5262474282 -2.6447599817 -1.7095679417 0 -0.2379388766 2.0948540785 -0.9985112796 0 -0.4344071085 2.9114648956 -1.4721213637 0 0.3264284895 1.5143242744 -1.5863526689 0 4.0127640017 0.2199458685 0.3759668249