Gaussian 16 GINC-CIBELES2-173 LAMSABHI Optimization basicity/ CONF4 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:-2.5203,.9649,-.9699;-2.3843,1.1734,-.0335;-3.3473,1.3757,-1.2358;1.6673,1.6493,.7418;-1.7366,-1.985,-.1077;1.5197,-1.6382,-.4142;-.6308,-1.4662,1.7841;.2802,-1.6145,1.4592;.8198,2.1335,.4225;.0523,1.8505,.9959;-.736,-2.0016,2.5748;.5843,1.8526,-.5815;-1.7723,-1.7764,-1.0481;-2.2449,-.9303,-1.1092;2.7793,.7785,1.2139;2.6389,-.1612,.9837;1.8435,-1.6958,.5192;2.351,-2.5087,.5947;-1.2704,1.1279,1.6591;-1.0723,.1729,1.8189;-1.5926,1.5012,2.4844;.6484,-1.3306,-1.8319;-.297,-1.5831,-1.6031;.8791,-1.7895,-2.645;.1671,1.3992,-1.8291;-.8056,1.3971,-1.8295;.4351,.4698,-1.9835;3.6899,1.0124,1.019; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228776/Gau-14302.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228776/" 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/ CONF4 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 R29 R30 R31 1 1 1 1 2 4 4 5 6 6 7 7 7 8 9 9 10 12 13 13 15 15 16 17 19 19 22 22 22 25 25 2 3 14 26 19 9 15 13 17 22 8 11 20 17 10 12 19 25 14 23 16 28 17 18 20 21 23 24 27 26 27 0.9689 0.9609 1.9202 1.9662 2.0268 1.027 1.4891 0.9639 0.9896 1.6923 0.9784 0.9607 1.6978 1.826 0.9989 1.0688 1.6467 1.3915 0.9711 1.588 0.9777 0.9602 1.7898 0.9613 0.9884 0.9614 1.0049 0.9618 1.8193 0.9727 0.9796 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 2 2 2 3 3 14 1 8 8 11 4 4 10 5 5 14 1 4 4 16 15 6 6 6 8 8 16 2 2 2 10 10 20 6 6 6 23 23 24 12 12 26 1 22 1 1 1 1 1 1 2 7 7 7 9 9 9 13 13 13 14 15 15 15 16 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 26 27 3 14 26 14 26 26 19 11 20 20 10 12 12 14 23 23 13 16 28 28 17 8 16 18 16 18 18 10 20 21 20 21 21 23 24 27 24 27 27 26 27 27 25 25 107.2351 105.2072 104.6399 121.6853 122.3896 93.4488 151.5769 106.9045 113.2801 119.5153 108.783 110.488 107.1831 105.5466 109.4507 108.9098 157.699 112.3438 120.0969 108.8157 161.6415 101.7038 109.8893 107.2171 102.0454 116.6982 118.039 95.4634 105.4739 121.6029 109.1565 116.3952 107.6757 104.3621 119.8711 108.0637 107.3545 99.0509 115.4537 107.5091 111.6217 105.7555 150.7397 163.3174 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 9 17 7 9 9 7 13 9 17 7 9 9 7 13 4 6 8 10 12 20 23 4 6 8 10 12 20 23 15 22 17 19 25 19 22 15 22 17 19 25 19 22 5 4 9 6 2 4 8 5 4 9 6 2 4 8 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 172.19 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.6037 171.8846 169.4796 174.3354 173.4837 173.0368 181.2774 191.7792 190.1328 188.4555 182.8156 170.8051 187.5445 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 3 14 26 2 3 26 2 3 14 1 1 1 11 11 11 20 20 20 8 8 8 11 11 11 10 10 12 12 4 4 4 12 12 12 4 4 10 10 5 5 5 14 14 14 8 8 8 16 16 16 18 18 18 5 23 4 28 15 15 15 6 23 24 12 27 12 26 1 1 1 1 1 1 1 1 1 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 13 13 15 15 16 16 16 22 22 22 25 25 25 25 2 2 2 14 14 14 26 26 26 19 19 19 17 17 17 17 17 17 19 19 19 19 19 19 15 15 15 15 19 19 19 19 19 19 25 25 25 25 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 14 14 16 16 17 17 17 27 27 27 26 26 27 27 19 19 19 13 13 13 25 25 25 10 20 21 6 16 18 6 16 18 2 10 21 2 10 21 16 28 16 28 2 20 21 2 20 21 26 27 26 27 6 24 27 6 24 27 23 24 27 23 24 27 23 24 27 1 1 17 17 6 8 18 25 25 25 1 1 22 22 -175.3082 53.8304 -43.9537 -59.7548 178.3331 46.4321 40.1039 161.9991 -66.5953 55.876 -55.7486 -178.4483 142.9866 -104.7436 27.9446 -79.9209 32.3489 165.0371 100.6567 1.9526 -126.7215 -130.7147 130.5812 1.9071 68.3169 -162.1219 -46.4787 83.0825 -138.9991 -32.1854 91.4757 -23.2289 83.5847 -152.7542 144.1112 30.1187 27.3025 -86.6899 2.8068 132.7058 -106.7554 115.5617 -114.5392 5.9995 -19.6245 -139.8712 82.9401 -123.5739 116.1794 -21.0093 102.1533 -18.0934 -155.282 74.1551 -43.2748 -20.1239 -155.5894 68.2405 -39.0835 -168.44 -64.9071 43.5233 157.7493 -46.4235 72.9478 58.2574 -58.3639 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 635.2543001015 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= 2.13D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 21 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00197 0.00293 0.00375 0.00487 0.00647 0.00746 0.00818 0.00861 0.00975 0.01192 0.01373 0.01680 0.01708 0.02112 0.02338 0.02547 0.02782 0.02863 0.03062 0.03377 0.03501 0.04134 0.04292 0.04637 0.04828 0.05033 0.05098 0.05437 0.05616 0.05755 0.05777 0.06025 0.06237 0.06277 0.06472 0.06856 0.07019 0.07250 0.07615 0.07644 0.07745 0.08053 0.08079 0.08761 0.09005 0.09812 0.10210 0.10686 0.11116 0.11624 0.12508 0.12787 0.13223 0.14216 0.14454 0.15350 0.17677 0.17946 0.32879 0.39110 0.43607 0.44506 0.46508 0.47739 0.49000 0.50269 0.50695 0.51046 0.51619 0.52757 0.53855 0.55126 0.55198 0.55228 0.55371 0.55583 0.57269 -2.23748207e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 1.84133 1.82224 3.67992 3.57090 3.70678 1.92283 2.89644 1.83331 1.86951 3.29788 1.85562 1.82232 3.33509 3.47409 1.87850 2.03523 3.21278 2.62085 1.83722 3.10024 1.84921 1.81878 3.43592 1.82299 1.86481 1.82334 1.89096 1.82239 3.44872 1.84657 1.85402 1.87603 1.81411 1.85954 2.14710 2.16363 1.55686 2.63695 1.86635 2.02779 2.09019 1.89699 1.92944 1.86473 1.84220 1.92692 1.96873 2.69788 2.01012 2.19815 1.91031 2.76910 1.82814 1.93387 1.86263 1.75516 2.03371 2.03970 1.67510 1.87734 2.09243 1.88069 2.04860 1.87304 1.77837 2.11319 1.87333 1.88519 1.68094 2.05982 1.88494 1.98075 1.86057 2.68945 2.83865 2.98158 2.97603 2.99358 2.93951 3.03776 2.99781 2.94432 3.16435 3.37424 3.35234 3.32581 3.17244 2.94591 3.33311 -3.07657 0.90579 -0.72380 -1.04159 3.11149 0.82340 0.51042 2.69762 -1.31017 0.98335 -0.95009 -3.09373 2.40368 -1.89621 0.37560 -1.40531 0.57798 2.84979 1.76527 0.03938 -2.21090 -2.19826 2.35903 0.10876 1.26735 -2.52089 -0.72065 1.77429 -2.44902 -0.55019 1.59916 -0.43901 1.45982 -2.67401 2.46347 0.43207 0.42502 -1.60638 0.11395 2.38952 -1.76191 2.10652 -1.90110 0.23065 -0.34476 -2.42876 1.37483 -2.14509 2.05411 -0.42549 1.79947 -0.28452 -2.76411 1.19235 -0.91310 -0.38095 -2.97507 1.23514 -0.69089 -2.90981 -1.10123 0.72403 2.71868 -0.63315 1.50118 1.07207 -1.00069 -0.00002 -0.00000 -0.00001 -0.00000 0.00002 -0.00001 0.00003 -0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00003 0.00001 0.00002 -0.00000 0.00001 0.00000 -0.00002 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00004 0.00000 -0.00002 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00003 -0.00002 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00050 -0.00088 0.00016 0.00009 -0.00051 -0.00004 -0.00000 -0.00012 -0.00004 -0.00002 -0.00010 0.00014 -0.00004 -0.00004 0.00037 0.00000 -0.00004 0.00009 0.00004 -0.00000 -0.00047 -0.00001 -0.00001 -0.00001 -0.00006 -0.00002 0.00027 0.00005 -0.00004 -0.00006 -0.00001 -0.00018 0.00033 -0.00041 0.00036 0.00002 -0.00001 -0.00008 0.00013 0.00004 -0.00002 -0.00009 0.00007 0.00017 0.00026 -0.00073 0.00001 0.00027 -0.00001 0.00020 -0.00005 0.00004 -0.00002 -0.00001 0.00002 0.00001 0.00019 -0.00018 0.00004 -0.00005 0.00003 -0.00004 0.00005 0.00017 -0.00052 0.00011 0.00033 -0.00003 0.00009 0.00010 0.00004 0.00046 -0.00015 -0.00009 0.00040 0.00003 -0.00011 -0.00019 0.00005 -0.00012 -0.00020 0.00002 -0.00001 0.00007 -0.00004 0.00006 0.00024 0.00111 0.00075 0.00041 -0.00045 -0.00059 -0.00054 0.00021 -0.00041 0.00012 -0.00039 -0.00037 -0.00018 0.00007 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0.00003 0.00007 0.00006 -0.00011 0.00006 -0.00012 0.00002 -0.00000 0.00020 0.00000 -0.00020 0.00016 -0.00009 -0.00004 0.00017 -0.00020 0.00036 0.00016 -0.00022 0.00000 -0.00010 -0.00038 0.00017 0.00002 -0.00005 0.00011 -0.00029 -0.00023 -0.00016 0.00018 0.00023 0.00014 0.00024 0.00035 0.00035 0.00029 0.00045 0.00037 -0.00012 -0.00006 -0.00014 -0.00007 -0.00002 -0.00009 -0.00051 -0.00042 -0.00063 -0.00029 -0.00020 -0.00041 -0.00002 0.00066 0.00010 0.00078 0.00011 0.00018 0.00026 -0.00009 -0.00002 0.00005 0.00030 0.00012 0.00033 0.00015 -0.00007 0.00010 0.00007 0.00030 0.00046 0.00044 -0.00000 -0.00020 -0.00012 0.00018 -0.00003 0.00006 -0.00000 -0.00021 -0.00012 0.00016 -0.00057 0.00037 -0.00027 -0.00037 -0.00014 -0.00016 0.00006 0.00006 0.00007 -0.00036 -0.00011 -0.00024 -0.00036 -0.00003 -0.00000 0.00014 -0.00084 0.00108 0.00005 -0.00035 -0.00005 0.00001 -0.00021 -0.00001 -0.00001 -0.00049 -0.00007 -0.00006 -0.00011 0.00068 0.00008 -0.00002 -0.00005 0.00005 -0.00000 -0.00086 -0.00001 0.00001 -0.00002 -0.00006 -0.00002 0.00014 0.00003 -0.00002 -0.00003 -0.00010 -0.00020 0.00031 -0.00032 0.00033 -0.00001 -0.00004 -0.00000 0.00024 0.00002 -0.00012 -0.00012 0.00014 0.00069 0.00034 -0.00079 0.00014 0.00053 -0.00002 0.00034 -0.00023 0.00015 0.00003 -0.00014 0.00008 0.00008 0.00010 -0.00005 -0.00008 -0.00019 0.00020 -0.00001 0.00012 0.00024 -0.00063 0.00017 0.00021 -0.00001 0.00009 0.00030 0.00005 0.00026 0.00001 -0.00017 0.00035 0.00020 -0.00031 0.00017 0.00021 -0.00034 -0.00020 -0.00008 -0.00040 0.00024 -0.00002 0.00001 0.00035 0.00082 0.00053 0.00025 -0.00027 -0.00036 -0.00040 0.00045 -0.00006 0.00047 -0.00010 0.00008 0.00019 -0.00004 0.00004 -0.00002 0.00006 0.00015 0.00009 -0.00061 -0.00068 -0.00086 -0.00039 -0.00046 -0.00064 -0.00025 0.00080 -0.00002 0.00103 0.00032 0.00023 0.00025 0.00002 -0.00006 -0.00005 0.00008 -0.00024 0.00015 -0.00017 -0.00021 0.00032 0.00043 0.00042 0.00096 0.00107 -0.00013 -0.00058 0.00004 0.00001 -0.00043 0.00018 -0.00021 -0.00065 -0.00004 0.00054 -0.00058 0.00108 -0.00005 -0.00100 -0.00073 -0.00077 -0.00067 -0.00059 -0.00026 -0.00066 -0.00023 0.00075 0.00044 1.84130 1.82224 3.68006 3.57006 3.70786 1.92287 2.89610 1.83326 1.86951 3.29767 1.85562 1.82231 3.33459 3.47401 1.87844 2.03512 3.21346 2.62093 1.83720 3.10019 1.84927 1.81878 3.43505 1.82298 1.86482 1.82332 1.89090 1.82237 3.44886 1.84660 1.85399 1.87600 1.81401 1.85934 2.14741 2.16332 1.55720 2.63694 1.86631 2.02779 2.09042 1.89701 1.92932 1.86462 1.84234 1.92761 1.96907 2.69709 2.01025 2.19868 1.91029 2.76944 1.82792 1.93402 1.86266 1.75502 2.03379 2.03978 1.67519 1.87729 2.09235 1.88050 2.04880 1.87303 1.77849 2.11343 1.87270 1.88536 1.68116 2.05980 1.88502 1.98105 1.86061 2.68971 2.83866 2.98140 2.97638 2.99378 2.93920 3.03793 2.99802 2.94398 3.16415 3.37416 3.35194 3.32605 3.17242 2.94592 3.33346 -3.07575 0.90632 -0.72355 -1.04186 3.11113 0.82300 0.51088 2.69756 -1.30970 0.98325 -0.95001 -3.09354 2.40364 -1.89617 0.37558 -1.40524 0.57813 2.84988 1.76466 0.03869 -2.21176 -2.19865 2.35857 0.10812 1.26710 -2.52010 -0.72067 1.77532 -2.44871 -0.54996 1.59940 -0.43899 1.45976 -2.67406 2.46355 0.43183 0.42517 -1.60654 0.11374 2.38985 -1.76148 2.10694 -1.90014 0.23172 -0.34490 -2.42933 1.37487 -2.14507 2.05368 -0.42531 1.79926 -0.28517 -2.76415 1.19289 -0.91368 -0.37987 -2.97512 1.23413 -0.69162 -2.91058 -1.10190 0.72344 2.71843 -0.63382 1.50095 1.07283 -1.00025 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000009 0.001486 0.000371 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.100946e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 2 4 4 5 6 6 7 7 7 8 9 9 10 12 13 13 15 15 16 17 19 19 22 22 22 25 25 2 3 14 26 19 9 15 13 17 22 8 11 20 17 10 12 19 25 14 23 16 28 17 18 20 21 23 24 27 26 27 0.9744 0.9643 1.9473 1.8896 1.9615 1.0175 1.5327 0.9701 0.9893 1.7452 0.982 0.9643 1.7649 1.8384 0.9941 1.077 1.7001 1.3869 0.9722 1.6406 0.9786 0.9625 1.8182 0.9647 0.9868 0.9649 1.0007 0.9644 1.825 0.9772 0.9811 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 2 2 2 3 3 14 1 8 8 11 4 4 10 5 5 14 1 4 4 16 15 6 6 6 8 8 16 2 2 2 10 10 20 6 6 6 23 23 24 12 12 26 1 22 1 1 1 1 1 1 2 7 7 7 9 9 9 13 13 13 14 15 15 15 16 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 26 27 3 14 26 14 26 26 19 11 20 20 10 12 12 14 23 23 13 16 28 28 17 8 16 18 16 18 18 10 20 21 20 21 21 23 24 27 24 27 27 26 27 27 25 25 107.4884 103.9409 106.5439 123.0198 123.9669 89.2018 151.0863 106.9341 116.1836 119.7589 108.6893 110.549 106.8414 105.5503 110.4043 112.7998 154.5773 115.1713 125.9445 109.4528 158.6579 104.745 110.8027 106.721 100.5634 116.5231 116.8661 95.9759 107.5637 119.8873 107.7556 117.3761 107.3173 101.8933 121.0769 107.334 108.0132 96.3109 118.0188 107.9988 113.4888 106.6028 154.0942 162.6426 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 9 17 7 9 9 7 13 9 17 7 9 9 7 4 6 8 10 12 20 23 4 6 8 10 12 20 15 22 17 19 25 19 22 15 22 17 19 25 19 5 4 9 6 2 4 8 5 4 9 6 2 4 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 170.8318 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.5137 171.5194 168.4213 174.0508 171.7618 168.697 181.3038 193.3297 192.0747 190.5549 181.7674 168.788 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 3 14 26 2 3 26 2 3 14 1 1 1 11 11 11 20 20 20 8 8 8 11 11 11 10 10 12 12 4 4 4 12 12 12 4 4 10 10 5 5 5 14 14 14 8 8 8 16 16 16 18 18 18 5 23 4 28 15 15 15 6 23 24 12 27 12 1 1 1 1 1 1 1 1 1 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 13 13 15 15 16 16 16 22 22 22 25 25 25 2 2 2 14 14 14 26 26 26 19 19 19 17 17 17 17 17 17 19 19 19 19 19 19 15 15 15 15 19 19 19 19 19 19 25 25 25 25 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 14 14 16 16 17 17 17 27 27 27 26 26 27 19 19 19 13 13 13 25 25 25 10 20 21 6 16 18 6 16 18 2 10 21 2 10 21 16 28 16 28 2 20 21 2 20 21 26 27 26 27 6 24 27 6 24 27 23 24 27 23 24 27 23 24 27 1 1 17 17 6 8 18 25 25 25 1 1 22 -176.2744 51.8982 -41.4706 -59.6785 178.2752 47.1772 29.2452 154.5623 -75.0674 56.3418 -54.4363 -177.2578 137.7209 -108.645 21.52 -80.5183 33.1158 163.2808 101.1426 2.2562 -126.6751 -125.951 135.1626 6.2313 72.6138 -144.4366 -41.2904 101.6592 -140.3187 -31.5238 91.6249 -25.1532 83.6418 -153.2096 141.1467 24.756 24.3521 -92.0385 6.529 136.9097 -100.9502 120.6945 -108.9248 13.2154 -19.7535 -139.1574 78.7722 -122.9043 117.6917 -24.3787 103.1023 -16.3017 -158.3721 68.3164 -52.3166 -21.827 -170.4588 70.7681 -39.5853 -166.7199 -63.096 41.4839 155.769 -36.2771 86.0114 61.4254 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0271942389 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5203,.965,-.9699;-2.3843,1.1734,-.0335;-3.3473,1.3757,-1.2358;1.6673,1.6493,.7418;-1.7366,-1.985,-.1077;1.5197,-1.6382,-.4142;-.6308,-1.4662,1.7841;.2802,-1.6145,1.4592;.8198,2.1335,.4225;.0523,1.8505,.9958;-.736,-2.0016,2.5748;.5843,1.8526,-.5815;-1.7723,-1.7764,-1.0481;-2.2449,-.9303,-1.1092;2.7793,.7785,1.2139;2.6389,-.1612,.9837;1.8435,-1.6958,.5193;2.351,-2.5087,.5947;-1.2704,1.1279,1.6591;-1.0723,.1728,1.8189;-1.5926,1.5012,2.4844;.6484,-1.3306,-1.8319;-.297,-1.5831,-1.6031;.8791,-1.7895,-2.645;.1671,1.3992,-1.8291;-.8056,1.3972,-1.8295;.4351,.4698,-1.9835;3.6899,1.0124,1.019; 0.000000 0.968926 0.000000 0.960884 1.553650 0.000000 4.575448 4.152462 5.397441 0.000000 3.171764 3.225012 3.893759 5.051414 0.000000 4.838121 4.826109 5.783321 3.487972 3.289065 0.000000 4.131021 3.653198 4.957352 4.009224 2.251830 3.080011 0.000000 4.516274 4.135165 5.418714 3.618165 2.580649 2.246469 0.978420 0.000000 3.802740 3.375778 4.548534 1.026987 4.876356 3.926307 4.112924 3.926003 0.000000 3.356643 2.730406 4.094299 1.647174 4.373760 4.038923 3.476894 3.503284 0.998922 0.000000 4.954750 4.427304 5.722395 4.739733 2.863078 3.762215 0.960742 1.557883 4.914526 4.237208 0.000000 3.252307 3.094197 4.014126 1.722062 4.509837 3.617855 4.252871 4.034563 1.068831 1.664658 5.153713 0.000000 2.842666 3.178874 3.528690 5.173960 0.963908 3.355310 3.069225 3.244222 4.916180 4.545489 3.774880 4.352096 0.000000 1.920180 2.366849 2.559033 5.038461 1.540781 3.893182 3.356154 3.666183 4.596239 4.176307 4.122707 4.003410 0.971135 0.000000 5.734944 5.326743 6.625157 1.489142 5.456848 3.174547 4.122203 3.468778 2.510340 2.938201 4.683881 3.032326 5.688646 5.793048 0.000000 5.630440 5.295992 6.566753 2.068882 4.864374 2.321222 3.610275 2.810978 2.981533 3.276781 4.160336 3.275121 5.118088 5.368698 0.977650 0.000000 5.323546 5.139248 6.281612 3.357163 3.646047 0.989647 2.788257 1.825951 3.964997 4.001520 3.312464 3.922833 3.941634 4.466872 2.735105 1.789824 0.000000 6.184185 6.031195 7.135120 4.216416 4.180438 1.570543 3.375243 2.415647 4.891265 4.944479 3.702332 4.850339 4.498466 5.149493 3.372363 2.396878 0.961268 0.000000 2.915604 2.026769 3.571477 3.121454 3.609640 4.442410 2.674746 3.156735 2.628602 1.646747 3.304277 2.997608 4.001987 3.584630 4.089054 4.171367 4.355365 5.241433 0.000000 3.240605 2.480658 3.994163 3.293264 2.968059 3.871076 1.697846 2.270042 3.061758 2.181038 2.326573 3.365702 3.536787 3.341496 3.945610 3.818628 3.699040 4.517568 0.988398 0.000000 3.616727 2.659736 4.115179 3.699392 4.346699 5.286256 3.197076 3.777020 3.235902 2.245806 3.607226 3.776550 4.822201 4.387702 4.609761 4.787575 5.088188 5.933164 0.961383 1.574237 0.000000 4.006665 4.324494 4.862617 4.067210 3.014840 1.692264 3.837918 3.323753 4.136644 4.297808 4.667495 3.420592 2.583130 3.008935 4.273869 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4.367918 4.027454 2.950422 3.306014 5.315781 1.974879 3.285217 3.147511 3.976685 3.749546 3.596839 4.380563 4.075638 4.101064 5.013772 1.819307 2.212453 2.395609 0.979557 1.556630 0.000000 6.521129 6.166805 7.398563 2.138567 6.300873 3.713384 5.039557 4.326736 3.138526 3.732986 5.576160 3.593391 6.471885 6.597372 0.960166 1.575827 3.315635 3.790869 5.002806 4.901397 5.503773 4.782041 5.432100 5.401469 4.546612 5.335867 4.461326 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 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5.382992 5.223070 6.343588 3.421529 3.481959 0.989301 2.799403 1.838408 4.021733 4.086229 3.335460 3.938761 3.833525 4.441619 2.752797 1.818208 0.000000 6.257710 6.123189 7.210621 4.283145 4.064789 1.567961 3.390318 2.427817 4.950118 5.027723 3.721471 4.875045 4.425455 5.147062 3.388961 2.412839 0.964686 0.000000 2.853633 1.961545 3.517631 3.166677 3.414465 4.596616 2.733708 3.248098 2.671124 1.700129 3.376361 3.009084 3.880325 3.499804 4.149609 4.288438 4.476756 5.360790 0.000000 3.205883 2.447388 3.967476 3.320607 2.766014 4.027540 1.764852 2.368185 3.082758 2.210770 2.394602 3.357427 3.415181 3.263431 3.978474 3.916474 3.819046 4.636013 0.986815 0.000000 3.545115 2.581629 4.045404 3.765680 4.161632 5.450015 3.274650 3.881066 3.298112 2.308683 3.707819 3.806342 4.702319 4.300233 4.692905 4.922819 5.225443 6.067492 0.964868 1.572135 0.000000 4.141517 4.489779 4.983419 4.150949 3.042338 1.745162 3.914415 3.415057 4.219948 4.425645 4.725463 3.461571 2.618261 3.093052 4.339100 3.722757 2.709505 3.244407 4.838504 4.473277 5.790290 0.000000 3.574243 3.953746 4.389512 4.484749 2.177722 2.183273 3.448385 3.166889 4.419275 4.410859 4.234751 3.686737 1.640576 2.207452 4.804913 4.195954 3.012715 3.572829 4.470268 4.051616 5.403886 1.000653 0.000000 4.827165 5.290723 5.591029 4.993196 3.733262 2.390201 4.770058 4.249298 5.076291 5.347673 5.524694 4.256846 3.182429 3.694136 5.101964 4.453049 3.375461 3.710226 5.781178 5.417344 6.735907 0.964368 1.590011 0.000000 2.801333 3.104413 3.518125 2.993360 4.036056 3.631394 4.599056 4.418197 2.460345 2.858604 5.563341 1.386896 3.652752 3.325800 4.090217 4.101627 4.224848 5.100981 3.758655 4.008536 4.647483 2.776882 2.980553 3.405511 0.000000 1.889640 2.359823 2.556700 3.576668 3.688639 4.089233 4.503194 4.522274 2.881363 2.980425 5.449235 1.927654 3.241449 2.694496 4.759645 4.744943 4.677528 5.566414 3.469274 3.783018 4.335743 3.104215 2.992075 3.735621 0.977164 0.000000 3.194202 3.560533 3.984952 3.255257 3.642183 2.876455 4.344976 4.033446 2.989299 3.360864 5.293189 1.992663 3.196458 3.113381 4.026637 3.814461 3.613429 4.412920 4.129329 4.148655 5.074513 1.824986 2.175628 2.431892 0.981105 1.570122 0.000000 6.622297 6.246959 7.506826 2.237738 6.119187 3.833305 4.987239 4.288773 3.241573 3.776291 5.537615 3.760457 6.428310 6.637220 0.962458 1.584682 3.376623 3.835566 5.058391 4.920555 5.548798 4.992508 5.568867 5.659361 4.763428 5.518176 4.694074 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.811,-.6602,-.2388;2.3897,-1.194,.4591;3.7242,-.9588,-.3205;-1.5829,-1.7985,-.544;1.2592,1.6672,1.216;-1.5017,1.7629,-.4098;-.1991,.7273,2.2374;-.9689,1.0006,1.6924;-.6332,-2.1364,-.6826;-.1595,-2.1226,.1912;-.3872,.996,3.1442;-.0908,-1.4799,-1.342;1.7088,1.8989,.3881;2.33,1.171,.2163;-2.9083,-1.1072,-.2052;-2.8488,-.1413,-.0606;-2.1002,1.471,.3219;-2.705,2.2025,.4943;.8192,-1.7054,1.5173;.4491,-.8828,1.9175;.9073,-2.3548,2.2254;-.1332,1.979,-1.471;.6161,2.1004,-.819;-.1019,2.7088,-2.1006;.695,-.6021,-2.0737;1.5886,-.5956,-1.6784;.3717,.324,-2.051;-3.7693,-1.3233,-.577; 0.7971851 0.6798059 0.6060464 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.28D-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 -5.27609690e-01 4.64901961e-01 9.86519325e-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 0.003587390 -0.002134578 -0.002674832 0.000514267 0.001164094 0.004721530 -0.003205219 0.001428284 -0.001024968 -0.001744526 0.001131790 -0.000411181 -0.000366560 -0.000818187 0.004241046 0.000333488 -0.000766760 -0.001825985 -0.002073883 0.001245582 -0.003177737 0.002974838 -0.001196113 -0.000255624 0.000158553 0.001160753 0.000764493 0.001003641 0.000322874 -0.000488403 -0.000619554 -0.002057089 0.002705080 0.000540420 0.000454853 0.001728661 0.000977896 -0.000620996 -0.001553182 -0.002092860 0.002384814 0.000030193 -0.000601122 0.001079405 0.000566920 0.000229761 -0.002876428 -0.000290612 -0.001550810 0.002928030 0.002037144 0.001816578 -0.002672944 0.000334121 -0.000938159 0.001177456 -0.004095093 -0.000337455 -0.001327205 0.001127652 -0.001496218 0.001117582 0.002667463 0.000740395 0.001955543 0.000094190 -0.000367334 -0.000852182 -0.000729087 0.001123269 -0.001344995 -0.002495108 0.000087265 0.000497514 -0.001327814 -0.002495413 -0.000351336 -0.000525600 0.000433737 -0.001531715 -0.000644396 0.003367612 0.000501956 0.000501132 0.004721530 0.001743212 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.665623867839 -688.665624637880 -0.000000770041 -688.665624623073 0.000000014807 -688.665624658869 -0.000000035796 -688.665624658997 -0.000000000128 -688.665624659041 -0.000000000045 -688.665624659038 0.000000000003 -688.665624659 7 6.864470531433e+02 -2.883496042387e+03 8.740917252380e+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) PT9419.500S Tue Aug 1 12:12:40 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 -0.688344 0.339578 0.343981 0.490788 0.298590 0.379114 -0.704691 0.366820 -0.614125 0.409164 0.333369 0.465225 -0.567283 0.348313 -0.658297 0.378056 -0.686949 0.326029 -0.727891 0.413478 0.339882 -0.782735 0.427393 0.335889 -0.601123 0.341139 0.376197 0.318436 1.00000 -19.31556 -19.29837 -19.29022 -19.29012 -19.28400 -19.28013 -19.27660 -19.27470 -19.25364 -1.22371 -1.18878 -1.18333 -1.17593 -1.17167 -1.16781 -1.16180 -1.15794 -1.13941 -0.72930 -0.71763 -0.71146 -0.70777 -0.69885 -0.69760 -0.69636 -0.68848 -0.68262 -0.66668 -0.59868 -0.58567 -0.57316 -0.56327 -0.55420 -0.54928 -0.53980 -0.53156 -0.51579 -0.49719 -0.49042 -0.48504 -0.47940 -0.47665 -0.47493 -0.47065 -0.45087 -0.14584 -0.11387 -0.10029 -0.09332 -0.07809 -0.07047 -0.04569 -0.03426 -0.02833 -0.02292 -0.01746 -0.01290 -0.00497 0.00072 0.01084 0.01341 0.02226 0.03248 0.04026 0.04193 0.04675 0.05595 0.06255 0.06861 0.08556 0.08639 0.08925 0.09227 0.10012 0.10404 0.10788 0.11036 0.11604 0.11778 0.12632 0.13058 0.13424 0.13757 0.14215 0.14905 0.15191 0.16365 0.16644 0.17433 0.17994 0.19969 0.21270 0.24703 0.26295 0.28492 0.29416 0.31091 0.32348 0.33011 0.34477 0.37183 0.37556 0.38860 0.38878 0.40433 0.41451 0.41941 0.42182 0.43178 0.44102 0.44622 0.45988 0.46949 0.48059 0.49141 0.51180 0.52272 0.53504 0.56077 0.75188 0.77349 0.78232 0.80236 0.81574 0.82824 0.84132 0.84836 0.85366 0.86499 0.87361 0.87714 0.88855 0.89678 0.89923 0.90332 0.90840 0.91660 0.91726 0.92247 0.92823 0.94918 0.95849 0.96779 0.98017 0.99333 1.02669 1.04983 1.05877 1.11388 1.11767 1.12310 1.13267 1.13990 1.14946 1.15624 1.18124 1.18647 1.20649 1.21884 1.23243 1.23812 1.25190 1.26749 1.27742 1.31342 1.31687 1.34312 1.35476 1.36579 1.40225 1.40594 1.42092 1.42363 1.43240 1.45062 1.46156 1.46931 1.49043 1.50443 1.51827 1.53430 1.54475 1.57263 1.57930 1.61202 1.61574 1.64254 1.66337 1.66500 1.70365 1.72934 1.75650 1.87234 1.87396 1.88872 1.89222 1.89515 1.89909 2.01184 2.03068 2.04078 2.08824 2.10799 2.11034 2.12924 2.13536 2.14810 2.18757 2.19432 2.20822 2.25092 2.25802 2.33046 2.36248 2.36969 2.40734 2.41283 2.43678 2.47601 2.48002 2.49175 2.51303 2.51894 2.56061 2.60240 2.62338 2.63628 2.64625 2.69704 2.70326 2.76519 2.92030 2.92945 2.93457 2.94480 2.95244 2.96930 2.98014 2.98875 2.99241 3.00089 3.01585 3.03065 3.03685 3.04921 3.06910 3.09797 3.12794 3.13403 3.14780 3.14837 3.15841 3.17375 3.19185 3.19582 3.20732 3.22113 3.46415 3.52296 3.54278 3.55178 3.55757 3.57376 3.57813 3.59672 3.63175 3.67985 3.73140 3.73665 3.74561 3.74823 3.75961 3.76890 3.77779 3.79436 3.79938 4.80504 4.83101 4.85055 4.85892 4.86244 4.87955 4.89854 4.91756 4.98485 5.17347 5.22736 5.24919 5.26339 5.27330 5.31435 5.32755 5.34469 5.48804 5.49431 5.50111 5.50567 5.52661 5.53309 5.54156 5.57138 5.58809 5.70890 49.71586 49.74554 49.75488 49.76549 49.77043 49.77215 49.78241 49.79854 49.81204 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 -0.694368 0.342063 0.349952 0.487665 0.317120 0.375182 -0.707189 0.368042 -0.596256 0.397835 0.332641 0.476858 -0.593869 0.340403 -0.675858 0.371835 -0.679958 0.323411 -0.713074 0.398007 0.342059 -0.766859 0.417634 0.342325 -0.617941 0.350817 0.379723 0.331800 1.00000 -7.08238290e-01 1.48446049e-01 1.13569304e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8002 0.3773 2.8866 3.4228 -25.0015 -41.1682 -40.9470 -11.9203 1.8691 -7.5313 10.7040 -5.4627 -5.2414 -11.9203 1.8691 -7.5313 -20.7149 12.7004 52.9402 -19.4382 -21.9841 -13.7526 -1.7427 16.4324 3.8100 -17.8728 -530.0814 -740.8614 -485.8667 -70.7405 22.2642 -88.7292 -101.4916 4.1731 -42.2816 -242.8650 -273.1825 -155.5644 28.6201 7.2642 -20.2598 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.6656247 1.567E-9 2.088E-5 7.6485206,-5.6011389,-2.0473817,-10.4982202,-0.8634055,1.1585007 C01 [X(H19O9)] 0.2504097 -0.6058399 1.1763033 -0.000001983 0.000005326 0.000030136 -0.000002310 -0.000010655 -0.000044420 0.000004975 -0.000000586 -0.000011372 -0.000031763 0.000017743 -0.000017567 -0.000039586 0.000001012 0.000004438 -0.000024029 0.000003560 -0.000001106 -0.000033254 0.000039520 0.000000317 0.000023346 -0.000007131 -0.000013720 -0.000010546 -0.000004010 0.000001225 0.000031792 0.000006492 -0.000018089 0.000007800 -0.000010210 0.000000143 0.000014775 0.000008172 0.000027937 0.000085126 0.000004614 0.000032864 -0.000041552 -0.000000124 -0.000017768 0.000032322 0.000003705 -0.000007649 -0.000033265 -0.000022338 0.000009338 0.000038594 0.000010912 -0.000001214 -0.000002424 0.000001602 0.000006773 -0.000012316 -0.000000902 0.000056537 0.000024094 -0.000027569 -0.000008912 -0.000011430 0.000002743 -0.000013527 0.000021484 -0.000009260 0.000009160 -0.000034058 0.000011087 -0.000025173 -0.000002871 -0.000002402 -0.000007247 0.000001314 -0.000002257 -0.000015023 0.000004502 0.000003466 0.000007390 -0.000010479 -0.000014340 0.000010871 0.000001742 -0.000008169 0.000005661 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5405,1.0179,-.9376;-2.4091,1.2307,.0042;-3.3664,1.4308,-1.2155;1.6472,1.6718,.715;-1.5867,-1.8288,.0258;1.577,-1.6893,-.471;-.6124,-1.4672,1.7502;.3066,-1.6275,1.4438;.8074,2.1449,.3891;.0493,1.8913,.98;-.7618,-2.0472,2.506;.5511,1.8186,-.6047;-1.7018,-1.7122,-.9304;-2.2295,-.9021,-1.0326;2.7699,.7571,1.2172;2.6767,-.1868,.9766;1.865,-1.7343,.4744;2.3771,-2.5462,.5701;-1.3372,1.1666,1.6457;-1.1249,.2199,1.8259;-1.6859,1.5434,2.4626;.6899,-1.3721,-1.94;-.2429,-1.6189,-1.675;.9001,-1.8365,-2.7586;.0974,1.3384,-1.8242;-.8785,1.3026,-1.7905;.4045,.4285,-2.0249;3.7038,.9844,1.2676; Gaussian 16 GINC-CIBELES2-173 LAMSABHI Optimization basicity/ CONF4 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:-2.5405,1.0179,-.9376;-2.4091,1.2307,.0042;-3.3664,1.4308,-1.2155;1.6472,1.6718,.715;-1.5867,-1.8288,.0258;1.577,-1.6893,-.471;-.6124,-1.4672,1.7502;.3066,-1.6275,1.4438;.8074,2.1449,.3891;.0493,1.8913,.98;-.7618,-2.0472,2.506;.5511,1.8186,-.6047;-1.7018,-1.7122,-.9304;-2.2295,-.9021,-1.0326;2.7699,.7571,1.2172;2.6767,-.1868,.9766;1.865,-1.7343,.4744;2.3771,-2.5462,.5701;-1.3372,1.1666,1.6457;-1.1249,.2199,1.8259;-1.6859,1.5434,2.4626;.6899,-1.3721,-1.94;-.2429,-1.6189,-1.675;.9001,-1.8365,-2.7586;.0974,1.3384,-1.8242;-.8785,1.3026,-1.7905;.4046,.4285,-2.0249;3.7038,.9844,1.2676; Optimization basicity/ CONF4 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/CONF4/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 2 4 4 5 6 6 7 7 7 8 9 9 10 12 13 13 15 15 16 17 19 19 22 22 22 25 25 2 3 14 26 19 9 15 13 17 22 8 11 20 17 10 12 19 25 14 23 16 28 17 18 20 21 23 24 27 26 27 0.9744 0.9643 1.9473 1.8896 1.9615 1.0175 1.5327 0.9701 0.9893 1.7452 0.982 0.9643 1.7649 1.8384 0.9941 1.077 1.7001 1.3869 0.9722 1.6406 0.9786 0.9625 1.8182 0.9647 0.9868 0.9649 1.0007 0.9644 1.825 0.9772 0.9811 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 2 2 2 3 3 14 1 8 8 11 4 4 10 5 5 14 1 4 4 16 15 6 6 6 8 8 16 2 2 2 10 10 20 6 6 6 23 23 24 12 12 26 1 22 1 1 1 1 1 1 2 7 7 7 9 9 9 13 13 13 14 15 15 15 16 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 26 27 3 14 26 14 26 26 19 11 20 20 10 12 12 14 23 23 13 16 28 28 17 8 16 18 16 18 18 10 20 21 20 21 21 23 24 27 24 27 27 26 27 27 25 25 107.4884 103.9409 106.5439 123.0198 123.9669 89.2018 151.0863 106.9341 116.1836 119.7589 108.6893 110.549 106.8414 105.5503 110.4043 112.7998 154.5773 115.1713 125.9445 109.4528 158.6579 104.745 110.8027 106.721 100.5634 116.5231 116.8661 95.9759 107.5637 119.8873 107.7556 117.3761 107.3173 101.8933 121.0769 107.334 108.0132 96.3109 118.0188 107.9988 113.4888 106.6028 154.0942 162.6426 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 9 17 7 9 9 7 13 9 17 7 9 9 7 13 4 6 8 10 12 20 23 4 6 8 10 12 20 23 15 22 17 19 25 19 22 15 22 17 19 25 19 22 5 4 9 6 2 4 8 5 4 9 6 2 4 8 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 170.8318 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.5137 171.5194 168.4213 174.0508 171.7618 168.697 181.3038 193.3297 192.0747 190.5549 181.7674 168.788 190.9733 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 3 14 26 2 3 26 2 3 14 1 1 1 11 11 11 20 20 20 8 8 8 11 11 11 10 10 12 12 4 4 4 12 12 12 4 4 10 10 5 5 5 14 14 14 8 8 8 16 16 16 18 18 18 5 23 4 28 15 15 15 6 23 24 12 27 12 26 1 1 1 1 1 1 1 1 1 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 13 13 15 15 16 16 16 22 22 22 25 25 25 25 2 2 2 14 14 14 26 26 26 19 19 19 17 17 17 17 17 17 19 19 19 19 19 19 15 15 15 15 19 19 19 19 19 19 25 25 25 25 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 14 14 16 16 17 17 17 27 27 27 26 26 27 27 19 19 19 13 13 13 25 25 25 10 20 21 6 16 18 6 16 18 2 10 21 2 10 21 16 28 16 28 2 20 21 2 20 21 26 27 26 27 6 24 27 6 24 27 23 24 27 23 24 27 23 24 27 1 1 17 17 6 8 18 25 25 25 1 1 22 22 -176.2744 51.8982 -41.4706 -59.6785 178.2752 47.1772 29.2452 154.5623 -75.0674 56.3418 -54.4363 -177.2578 137.7209 -108.645 21.52 -80.5183 33.1158 163.2808 101.1426 2.2562 -126.6751 -125.951 135.1626 6.2313 72.6138 -144.4366 -41.2904 101.6592 -140.3187 -31.5238 91.6249 -25.1532 83.6418 -153.2096 141.1467 24.756 24.3521 -92.0385 6.529 136.9097 -100.9502 120.6945 -108.9248 13.2154 -19.7535 -139.1574 78.7722 -122.9043 117.6917 -24.3787 103.1023 -16.3017 -158.3721 68.3164 -52.3166 -21.827 -170.4588 70.7681 -39.5853 -166.7199 -63.096 41.4839 155.769 -36.2771 86.0114 61.4254 -57.3351 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00044 0.00053 0.00069 0.00104 0.00109 0.00147 0.00175 0.00250 0.00279 0.00330 0.00382 0.00448 0.00479 0.00503 0.00585 0.00614 0.00641 0.00701 0.00756 0.00819 0.00852 0.00916 0.00947 0.00978 0.01048 0.01196 0.01231 0.01281 0.01373 0.01434 0.01452 0.01550 0.01599 0.01657 0.01738 0.01868 0.01976 0.02037 0.02096 0.02235 0.02343 0.02568 0.02701 0.02901 0.03159 0.03450 0.03556 0.04074 0.04339 0.04868 0.05322 0.05381 0.05712 0.06197 0.06232 0.06650 0.07425 0.08148 0.09138 0.24965 0.33977 0.37431 0.39087 0.41609 0.42623 0.43925 0.45505 0.46022 0.46777 0.47984 0.49133 0.49953 0.53044 0.53078 0.53196 0.53257 0.53283 0.53940 Angle between quadratic step and forces= 58.73 degrees. 1 2 3 0.00107130 0.00000219 0.00000000 0.00000256 0.00000065 0.00000065 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 1.84133 1.82224 3.67992 3.57090 3.70678 1.92283 2.89644 1.83331 1.86951 3.29788 1.85562 1.82232 3.33509 3.47409 1.87850 2.03523 3.21278 2.62085 1.83722 3.10024 1.84921 1.81878 3.43592 1.82299 1.86481 1.82334 1.89096 1.82239 3.44872 1.84657 1.85402 1.87603 1.81411 1.85954 2.14710 2.16363 1.55686 2.63695 1.86635 2.02779 2.09019 1.89699 1.92944 1.86473 1.84220 1.92692 1.96873 2.69788 2.01012 2.19815 1.91031 2.76910 1.82814 1.93387 1.86263 1.75516 2.03371 2.03970 1.67510 1.87734 2.09243 1.88069 2.04860 1.87304 1.77837 2.11319 1.87333 1.88519 1.68094 2.05982 1.88494 1.98075 1.86057 2.68945 2.83865 2.98158 2.97603 2.99358 2.93951 3.03776 2.99781 2.94432 3.16435 3.37424 3.35234 3.32581 3.17244 2.94591 3.33311 -3.07657 0.90579 -0.72380 -1.04159 3.11149 0.82340 0.51042 2.69762 -1.31017 0.98335 -0.95009 -3.09373 2.40368 -1.89621 0.37560 -1.40531 0.57798 2.84979 1.76527 0.03938 -2.21090 -2.19826 2.35903 0.10876 1.26735 -2.52089 -0.72065 1.77429 -2.44902 -0.55019 1.59916 -0.43901 1.45982 -2.67401 2.46347 0.43207 0.42502 -1.60638 0.11395 2.38952 -1.76191 2.10652 -1.90110 0.23065 -0.34476 -2.42876 1.37483 -2.14509 2.05411 -0.42549 1.79947 -0.28452 -2.76411 1.19235 -0.91310 -0.38095 -2.97507 1.23514 -0.69089 -2.90981 -1.10123 0.72403 2.71868 -0.63315 1.50118 1.07207 -1.00069 -0.00002 -0.00000 -0.00001 -0.00000 0.00002 -0.00001 0.00003 -0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00003 0.00001 0.00002 -0.00000 0.00001 0.00000 -0.00002 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00004 0.00000 -0.00002 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00003 -0.00002 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 -0.00000 0.00192 -0.00113 0.00261 -0.00015 0.00071 -0.00002 0.00006 -0.00072 0.00009 0.00002 -0.00109 -0.00058 -0.00007 -0.00019 0.00099 0.00042 -0.00003 -0.00040 0.00009 -0.00002 -0.00191 -0.00001 0.00006 -0.00003 -0.00000 0.00000 -0.00041 0.00003 0.00001 0.00006 -0.00015 -0.00082 0.00108 -0.00067 0.00040 0.00015 -0.00017 0.00029 0.00030 -0.00010 -0.00061 -0.00012 0.00025 0.00190 0.00114 -0.00355 0.00013 0.00107 0.00003 0.00183 -0.00058 0.00092 0.00013 -0.00108 0.00018 0.00037 0.00013 0.00014 -0.00094 -0.00033 0.00083 0.00014 0.00045 0.00067 -0.00123 0.00014 -0.00049 0.00034 -0.00002 0.00061 -0.00008 0.00112 0.00098 -0.00088 -0.00016 0.00037 -0.00070 -0.00005 0.00068 -0.00093 -0.00050 -0.00043 -0.00097 0.00027 0.00014 -0.00011 -0.00025 0.00258 0.00133 0.00116 0.00055 -0.00015 -0.00020 -0.00026 -0.00159 -0.00018 0.00009 0.00036 0.00074 -0.00044 0.00013 -0.00047 -0.00036 0.00021 -0.00038 -0.00139 -0.00155 -0.00272 -0.00085 -0.00101 -0.00218 -0.00082 0.00109 -0.00007 0.00184 0.00042 0.00051 0.00107 -0.00058 -0.00049 0.00007 0.00007 -0.00012 0.00060 0.00041 0.00080 0.00182 0.00210 0.00268 0.00370 0.00398 0.00034 -0.00075 -0.00026 0.00152 0.00043 0.00093 0.00037 -0.00072 -0.00022 0.00035 -0.00280 0.00259 0.00041 -0.00274 -0.00189 -0.00150 -0.00266 -0.00259 -0.00262 -0.00100 -0.00033 0.00290 0.00262 -0.00011 -0.00000 0.00192 -0.00113 0.00261 -0.00015 0.00071 -0.00002 0.00006 -0.00072 0.00009 0.00002 -0.00109 -0.00058 -0.00007 -0.00019 0.00099 0.00042 -0.00003 -0.00040 0.00009 -0.00002 -0.00191 -0.00001 0.00006 -0.00003 -0.00000 0.00000 -0.00041 0.00003 0.00001 0.00006 -0.00015 -0.00082 0.00108 -0.00067 0.00040 0.00015 -0.00017 0.00029 0.00030 -0.00010 -0.00061 -0.00012 0.00024 0.00190 0.00114 -0.00355 0.00013 0.00107 0.00003 0.00183 -0.00058 0.00092 0.00013 -0.00108 0.00018 0.00037 0.00013 0.00014 -0.00093 -0.00033 0.00083 0.00014 0.00045 0.00067 -0.00123 0.00014 -0.00049 0.00034 -0.00002 0.00061 -0.00008 0.00112 0.00098 -0.00088 -0.00016 0.00036 -0.00070 -0.00005 0.00068 -0.00093 -0.00050 -0.00043 -0.00097 0.00027 0.00014 -0.00011 -0.00025 0.00258 0.00133 0.00116 0.00055 -0.00015 -0.00020 -0.00026 -0.00159 -0.00018 0.00009 0.00036 0.00074 -0.00044 0.00013 -0.00047 -0.00036 0.00021 -0.00038 -0.00139 -0.00155 -0.00272 -0.00085 -0.00101 -0.00218 -0.00082 0.00109 -0.00007 0.00184 0.00042 0.00051 0.00107 -0.00058 -0.00049 0.00007 0.00007 -0.00011 0.00060 0.00041 0.00080 0.00182 0.00210 0.00268 0.00370 0.00399 0.00034 -0.00075 -0.00026 0.00152 0.00043 0.00093 0.00037 -0.00072 -0.00022 0.00035 -0.00280 0.00259 0.00041 -0.00274 -0.00189 -0.00150 -0.00266 -0.00259 -0.00262 -0.00100 -0.00033 0.00290 0.00262 1.84122 1.82224 3.68184 3.56977 3.70939 1.92267 2.89715 1.83329 1.86957 3.29716 1.85571 1.82234 3.33399 3.47351 1.87843 2.03504 3.21377 2.62127 1.83718 3.09984 1.84930 1.81876 3.43401 1.82298 1.86487 1.82330 1.89096 1.82239 3.44832 1.84660 1.85403 1.87608 1.81396 1.85873 2.14818 2.16296 1.55726 2.63710 1.86619 2.02807 2.09049 1.89688 1.92883 1.86461 1.84244 1.92882 1.96987 2.69433 2.01025 2.19921 1.91034 2.77093 1.82756 1.93479 1.86277 1.75409 2.03389 2.04007 1.67522 1.87748 2.09149 1.88036 2.04943 1.87318 1.77883 2.11386 1.87210 1.88532 1.68045 2.06015 1.88492 1.98137 1.86049 2.69057 2.83963 2.98070 2.97586 2.99394 2.93881 3.03771 2.99849 2.94339 3.16385 3.37381 3.35136 3.32608 3.17258 2.94579 3.33286 -3.07399 0.90712 -0.72264 -1.04104 3.11134 0.82320 0.51016 2.69604 -1.31035 0.98344 -0.94973 -3.09299 2.40324 -1.89609 0.37513 -1.40567 0.57819 2.84940 1.76388 0.03783 -2.21361 -2.19911 2.35802 0.10658 1.26653 -2.51980 -0.72073 1.77613 -2.44860 -0.54968 1.60023 -0.43959 1.45933 -2.67394 2.46355 0.43196 0.42563 -1.60596 0.11475 2.39135 -1.75981 2.10920 -1.89739 0.23464 -0.34443 -2.42951 1.37458 -2.14357 2.05454 -0.42456 1.79984 -0.28524 -2.76434 1.19270 -0.91589 -0.37836 -2.97465 1.23239 -0.69278 -2.91132 -1.10389 0.72144 2.71606 -0.63415 1.50086 1.07498 -0.99806 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000009 0.003482 0.001072 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.252031e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 634.3187845832 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) -0.0271452370 0.000000 0.974390 0.000000 0.964287 1.563331 0.000000 4.549197 4.141684 5.377813 0.000000 3.153004 3.168151 3.915752 4.815247 0.000000 4.949762 4.963983 5.892899 3.564840 3.205475 0.000000 4.137273 3.681725 4.977730 4.003829 2.013270 3.126753 0.000000 4.558008 4.197296 5.469595 3.635073 2.373985 2.298752 0.981952 0.000000 3.773391 3.365979 4.528255 1.017516 4.653335 4.004141 4.112839 3.948971 0.000000 3.338709 2.726259 4.086479 1.634539 4.174381 4.154458 3.508574 3.558528 0.994060 0.000000 4.941298 4.440389 5.720972 4.779295 2.622821 3.802693 0.964332 1.563903 4.951455 4.300891 0.000000 3.210853 3.078807 3.983707 1.721795 4.274398 3.657226 4.206576 4.016435 1.076998 1.663861 5.132630 0.000000 2.856059 3.167731 3.568030 5.037321 0.970146 3.310913 2.903829 3.110937 4.786934 4.438608 3.578314 4.200961 0.000000 1.947331 2.378195 2.601627 4.970621 1.546638 3.927355 3.267672 3.618077 4.530754 4.128679 3.998296 3.913605 0.972213 0.000000 5.736823 5.340211 6.635193 1.532732 5.204392 3.202776 4.083095 3.435915 2.542271 2.957047 4.690193 3.060905 5.541288 5.727806 0.000000 5.686345 5.368481 6.628803 2.140728 4.666505 2.358444 3.613332 2.812684 3.045737 3.349876 4.198008 3.322713 5.013470 5.349648 0.978560 0.000000 5.382992 5.223070 6.343588 3.421529 3.481959 0.989301 2.799403 1.838408 4.021733 4.086229 3.335460 3.938761 3.833525 4.441619 2.752797 1.818208 0.000000 6.257710 6.123189 7.210621 4.283145 4.064789 1.567961 3.390318 2.427817 4.950118 5.027723 3.721471 4.875045 4.425455 5.147062 3.388961 2.412839 0.964686 0.000000 2.853633 1.961545 3.517631 3.166677 3.414465 4.596616 2.733708 3.248098 2.671124 1.700129 3.376361 3.009084 3.880325 3.499804 4.149609 4.288438 4.476756 5.360790 0.000000 3.205883 2.447388 3.967476 3.320607 2.766014 4.027540 1.764852 2.368185 3.082758 2.210770 2.394602 3.357427 3.415181 3.263431 3.978474 3.916474 3.819046 4.636013 0.986815 0.000000 3.545115 2.581629 4.045404 3.765680 4.161632 5.450015 3.274650 3.881066 3.298112 2.308683 3.707819 3.806342 4.702319 4.300233 4.692905 4.922819 5.225443 6.067492 0.964868 1.572135 0.000000 4.141517 4.489779 4.983419 4.150949 3.042338 1.745162 3.914415 3.415057 4.219948 4.425645 4.725463 3.461571 2.618261 3.093052 4.339100 3.722757 2.709505 3.244407 4.838504 4.473277 5.790290 0.000000 3.574243 3.953746 4.389512 4.484749 2.177722 2.183273 3.448385 3.166889 4.419275 4.410859 4.234751 3.686737 1.640576 2.207452 4.804913 4.195954 3.012715 3.572829 4.470268 4.051616 5.403886 1.000653 0.000000 4.827165 5.290723 5.591029 4.993196 3.733262 2.390201 4.770058 4.249298 5.076291 5.347673 5.524694 4.256846 3.182429 3.694136 5.101964 4.453049 3.375461 3.710226 5.781178 5.417344 6.735907 0.964368 1.590011 0.000000 2.801333 3.104413 3.518125 2.993360 4.036056 3.631394 4.599056 4.418197 2.460345 2.858604 5.563341 1.386896 3.652752 3.325800 4.090217 4.101627 4.224848 5.100981 3.758655 4.008536 4.647483 2.776882 2.980553 3.405511 0.000000 1.889640 2.359823 2.556700 3.576668 3.688639 4.089233 4.503194 4.522274 2.881363 2.980425 5.449235 1.927654 3.241449 2.694496 4.759645 4.744943 4.677528 5.566414 3.469274 3.783018 4.335743 3.104215 2.992075 3.735621 0.977164 0.000000 3.194202 3.560533 3.984952 3.255257 3.642183 2.876455 4.344976 4.033446 2.989299 3.360864 5.293189 1.992663 3.196458 3.113381 4.026637 3.814461 3.613429 4.412920 4.129329 4.148655 5.074513 1.824986 2.175628 2.431892 0.981105 1.570122 0.000000 6.622297 6.246959 7.506826 2.237738 6.119187 3.833305 4.987239 4.288773 3.241573 3.776291 5.537615 3.760457 6.428310 6.637220 0.962458 1.584682 3.376623 3.835566 5.058391 4.920555 5.548798 4.992508 5.568867 5.659361 4.763428 5.518176 4.694074 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.811,-.6602,-.2388;2.3897,-1.194,.4591;3.7242,-.9588,-.3205;-1.5829,-1.7985,-.544;1.2592,1.6672,1.216;-1.5017,1.7629,-.4098;-.1991,.7273,2.2374;-.9689,1.0006,1.6924;-.6332,-2.1364,-.6826;-.1595,-2.1226,.1912;-.3872,.996,3.1442;-.0908,-1.4799,-1.342;1.7088,1.8989,.3881;2.33,1.171,.2163;-2.9083,-1.1072,-.2052;-2.8488,-.1413,-.0606;-2.1002,1.471,.3219;-2.705,2.2025,.4943;.8192,-1.7054,1.5173;.4491,-.8828,1.9175;.9073,-2.3548,2.2254;-.1332,1.979,-1.471;.6161,2.1004,-.819;-.1019,2.7088,-2.1006;.695,-.6021,-2.0737;1.5886,-.5956,-1.6784;.3717,.324,-2.051;-3.7693,-1.3233,-.577; 0.7971851 0.6798059 0.6060464 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= 2.28D-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 -688.665624659038 -688.665624659 1 6.864470492775e+02 -2.883496042916e+03 8.740917296327e+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. 8541 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818850. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.38D-14 1.15D-09 XBig12= 3.66D+01 1.04D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.38D-14 1.15D-09 XBig12= 1.42D+00 1.80D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.25D-02 1.43D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.72D-05 7.23D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 3.65D-08 1.66D-05. 50 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 2.35D-11 3.52D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 1.48D-14 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 473 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 80.007 -1.666 74.483 -0.042 -1.835 73.161 92.132 -2.579 88.030 -0.268 -2.550 87.996 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4474.400S Tue Aug 1 12:22:01 2023 -19.31556 -19.29837 -19.29022 -19.29012 -19.28400 -19.28013 -19.27660 -19.27470 -19.25364 -1.22371 -1.18878 -1.18333 -1.17593 -1.17167 -1.16781 -1.16180 -1.15794 -1.13941 -0.72930 -0.71763 -0.71146 -0.70777 -0.69885 -0.69760 -0.69636 -0.68848 -0.68262 -0.66668 -0.59868 -0.58567 -0.57316 -0.56327 -0.55420 -0.54928 -0.53980 -0.53156 -0.51579 -0.49719 -0.49042 -0.48504 -0.47940 -0.47665 -0.47493 -0.47065 -0.45087 -0.14584 -0.11387 -0.10029 -0.09332 -0.07809 -0.07047 -0.04569 -0.03426 -0.02833 -0.02292 -0.01746 -0.01290 -0.00497 0.00072 0.01084 0.01341 0.02226 0.03248 0.04026 0.04193 0.04675 0.05595 0.06255 0.06861 0.08556 0.08639 0.08925 0.09227 0.10012 0.10404 0.10788 0.11036 0.11604 0.11778 0.12632 0.13058 0.13424 0.13757 0.14215 0.14905 0.15191 0.16365 0.16644 0.17433 0.17994 0.19969 0.21270 0.24703 0.26295 0.28492 0.29416 0.31091 0.32348 0.33011 0.34477 0.37183 0.37556 0.38860 0.38878 0.40433 0.41451 0.41941 0.42182 0.43178 0.44102 0.44622 0.45988 0.46949 0.48059 0.49141 0.51180 0.52272 0.53504 0.56077 0.75188 0.77349 0.78232 0.80236 0.81574 0.82824 0.84132 0.84836 0.85366 0.86499 0.87361 0.87714 0.88855 0.89678 0.89923 0.90332 0.90840 0.91660 0.91726 0.92247 0.92823 0.94918 0.95849 0.96779 0.98017 0.99333 1.02669 1.04983 1.05877 1.11388 1.11767 1.12310 1.13267 1.13990 1.14946 1.15624 1.18124 1.18647 1.20649 1.21884 1.23243 1.23812 1.25190 1.26749 1.27742 1.31342 1.31687 1.34312 1.35476 1.36579 1.40225 1.40594 1.42092 1.42363 1.43240 1.45062 1.46156 1.46931 1.49043 1.50443 1.51827 1.53430 1.54475 1.57263 1.57930 1.61202 1.61574 1.64254 1.66337 1.66500 1.70365 1.72934 1.75650 1.87234 1.87396 1.88872 1.89222 1.89515 1.89909 2.01184 2.03068 2.04078 2.08824 2.10799 2.11034 2.12924 2.13536 2.14810 2.18757 2.19432 2.20822 2.25092 2.25802 2.33046 2.36248 2.36969 2.40734 2.41283 2.43678 2.47601 2.48002 2.49175 2.51303 2.51894 2.56061 2.60240 2.62338 2.63628 2.64625 2.69704 2.70326 2.76519 2.92030 2.92945 2.93457 2.94480 2.95244 2.96930 2.98014 2.98875 2.99241 3.00089 3.01585 3.03065 3.03685 3.04921 3.06910 3.09797 3.12794 3.13403 3.14780 3.14837 3.15841 3.17375 3.19185 3.19582 3.20732 3.22113 3.46415 3.52296 3.54278 3.55178 3.55757 3.57376 3.57813 3.59672 3.63175 3.67985 3.73140 3.73665 3.74561 3.74823 3.75961 3.76890 3.77779 3.79436 3.79938 4.80504 4.83101 4.85055 4.85892 4.86244 4.87955 4.89854 4.91756 4.98485 5.17347 5.22736 5.24919 5.26339 5.27330 5.31435 5.32755 5.34469 5.48804 5.49431 5.50111 5.50567 5.52661 5.53309 5.54156 5.57138 5.58809 5.70890 49.71586 49.74554 49.75488 49.76549 49.77043 49.77215 49.78241 49.79854 49.81204 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 -0.694368 0.342063 0.349952 0.487665 0.317120 0.375182 -0.707189 0.368042 -0.596256 0.397835 0.332641 0.476858 -0.593869 0.340403 -0.675858 0.371835 -0.679958 0.323411 -0.713074 0.398007 0.342059 -0.766859 0.417634 0.342325 -0.617940 0.350817 0.379723 0.331800 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 -0.002353 -0.006506 0.766101 0.063654 0.027777 0.018635 0.026992 -0.006900 0.112600 1.00000 -7.08238177e-01 1.48445932e-01 1.13569282e+00 8.00073881e+01 -1.66575605e+00 7.44832368e+01 -4.22463674e-02 -1.83549543e+00 7.31607380e+01 -5.4754 -1.0942 -0.0003 0.0004 0.0008 5.2946 58.3705 69.0648 72.2271 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 58.3694 69.0643 72.2266 78.0285 84.2343 96.9782 100.5788 125.7721 155.7618 161.6948 171.0446 184.8603 190.3684 211.6257 223.5029 241.8611 244.8448 269.7833 285.9783 309.7737 316.6012 342.4488 355.9033 373.9191 410.4037 426.2502 437.4205 462.5533 480.4050 507.1179 521.4498 540.8940 555.7614 574.1576 605.6942 642.8162 659.5232 686.3254 711.9977 749.5003 773.0746 805.4759 835.1925 879.2903 907.4984 935.3283 1072.2944 1123.2964 1361.0018 1622.5232 1626.9525 1633.1824 1656.6112 1668.0798 1671.5644 1676.9268 1701.3084 1746.1586 1819.4145 1990.6465 2867.4821 3124.5357 3270.7664 3348.3863 3410.0142 3498.4777 3520.5179 3563.3597 3597.0305 3641.0302 3679.5965 3744.7734 3842.9474 3843.3458 3848.0619 3851.5160 3858.2747 3878.6334 5.5347 6.3478 5.6283 5.1489 5.8959 6.1627 6.1420 6.8366 4.7189 4.1570 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-0.000014994 0.000004546 0.000003471 0.000007375 -0.000010490 -0.000014298 0.000010869 0.000001754 -0.000008164 0.000005662 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5405,1.0179,-.9376;-2.4091,1.2307,.0042;-3.3664,1.4308,-1.2155;1.6472,1.6718,.715;-1.5867,-1.8288,.0258;1.577,-1.6893,-.471;-.6124,-1.4672,1.7502;.3066,-1.6275,1.4438;.8074,2.1449,.3891;.0493,1.8913,.98;-.7618,-2.0472,2.506;.5511,1.8186,-.6047;-1.7018,-1.7122,-.9304;-2.2295,-.9021,-1.0326;2.7699,.7571,1.2172;2.6767,-.1868,.9766;1.865,-1.7343,.4744;2.3771,-2.5462,.5701;-1.3372,1.1666,1.6457;-1.1249,.2199,1.8259;-1.6859,1.5434,2.4626;.6899,-1.3721,-1.94;-.2429,-1.6189,-1.675;.9001,-1.8365,-2.7586;.0974,1.3384,-1.8242;-.8785,1.3026,-1.7905;.4045,.4285,-2.0249;3.7038,.9844,1.2676; 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 output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5405,1.0179,-.9376;-2.4091,1.2307,.0042;-3.3664,1.4308,-1.2155;1.6472,1.6718,.715;-1.5867,-1.8288,.0258;1.577,-1.6893,-.471;-.6124,-1.4672,1.7502;.3066,-1.6275,1.4438;.8074,2.1449,.3891;.0493,1.8913,.98;-.7618,-2.0472,2.506;.5511,1.8186,-.6047;-1.7018,-1.7122,-.9304;-2.2295,-.9021,-1.0326;2.7699,.7571,1.2172;2.6767,-.1868,.9766;1.865,-1.7343,.4744;2.3771,-2.5462,.5701;-1.3372,1.1666,1.6457;-1.1249,.2199,1.8259;-1.6859,1.5434,2.4626;.6899,-1.3721,-1.94;-.2429,-1.6189,-1.675;.9001,-1.8365,-2.7586;.0974,1.3384,-1.8242;-.8785,1.3026,-1.7905;.4046,.4285,-2.0249;3.7038,.9844,1.2676; 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=1,172=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/ CONF4 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 45 634.3187845832 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) -0.0271452370 0.000000 0.974390 0.000000 0.964287 1.563331 0.000000 4.549197 4.141684 5.377813 0.000000 3.153004 3.168151 3.915752 4.815247 0.000000 4.949762 4.963983 5.892899 3.564840 3.205475 0.000000 4.137273 3.681725 4.977730 4.003829 2.013270 3.126753 0.000000 4.558008 4.197296 5.469595 3.635073 2.373985 2.298752 0.981952 0.000000 3.773391 3.365979 4.528255 1.017516 4.653335 4.004141 4.112839 3.948971 0.000000 3.338709 2.726259 4.086479 1.634539 4.174381 4.154458 3.508574 3.558528 0.994060 0.000000 4.941298 4.440389 5.720972 4.779295 2.622821 3.802693 0.964332 1.563903 4.951455 4.300891 0.000000 3.210853 3.078807 3.983707 1.721795 4.274398 3.657226 4.206576 4.016435 1.076998 1.663861 5.132630 0.000000 2.856059 3.167731 3.568030 5.037321 0.970146 3.310913 2.903829 3.110937 4.786934 4.438608 3.578314 4.200961 0.000000 1.947331 2.378195 2.601627 4.970621 1.546638 3.927355 3.267672 3.618077 4.530754 4.128679 3.998296 3.913605 0.972213 0.000000 5.736823 5.340211 6.635193 1.532732 5.204392 3.202776 4.083095 3.435915 2.542271 2.957047 4.690193 3.060905 5.541288 5.727806 0.000000 5.686345 5.368481 6.628803 2.140728 4.666505 2.358444 3.613332 2.812684 3.045737 3.349876 4.198008 3.322713 5.013470 5.349648 0.978560 0.000000 5.382992 5.223070 6.343588 3.421529 3.481959 0.989301 2.799403 1.838408 4.021733 4.086229 3.335460 3.938761 3.833525 4.441619 2.752797 1.818208 0.000000 6.257710 6.123189 7.210621 4.283145 4.064789 1.567961 3.390318 2.427817 4.950118 5.027723 3.721471 4.875045 4.425455 5.147062 3.388961 2.412839 0.964686 0.000000 2.853633 1.961545 3.517631 3.166677 3.414465 4.596616 2.733708 3.248098 2.671124 1.700129 3.376361 3.009084 3.880325 3.499804 4.149609 4.288438 4.476756 5.360790 0.000000 3.205883 2.447388 3.967476 3.320607 2.766014 4.027540 1.764852 2.368185 3.082758 2.210770 2.394602 3.357427 3.415181 3.263431 3.978474 3.916474 3.819046 4.636013 0.986815 0.000000 3.545115 2.581629 4.045404 3.765680 4.161632 5.450015 3.274650 3.881066 3.298112 2.308683 3.707819 3.806342 4.702319 4.300233 4.692905 4.922819 5.225443 6.067492 0.964868 1.572135 0.000000 4.141517 4.489779 4.983419 4.150949 3.042338 1.745162 3.914415 3.415057 4.219948 4.425645 4.725463 3.461571 2.618261 3.093052 4.339100 3.722757 2.709505 3.244407 4.838504 4.473277 5.790290 0.000000 3.574243 3.953746 4.389512 4.484749 2.177722 2.183273 3.448385 3.166889 4.419275 4.410859 4.234751 3.686737 1.640576 2.207452 4.804913 4.195954 3.012715 3.572829 4.470268 4.051616 5.403886 1.000653 0.000000 4.827165 5.290723 5.591029 4.993196 3.733262 2.390201 4.770058 4.249298 5.076291 5.347673 5.524694 4.256846 3.182429 3.694136 5.101964 4.453049 3.375461 3.710226 5.781178 5.417344 6.735907 0.964368 1.590011 0.000000 2.801333 3.104413 3.518125 2.993360 4.036056 3.631394 4.599056 4.418197 2.460345 2.858604 5.563341 1.386896 3.652752 3.325800 4.090217 4.101627 4.224848 5.100981 3.758655 4.008536 4.647483 2.776882 2.980553 3.405511 0.000000 1.889640 2.359823 2.556700 3.576668 3.688639 4.089233 4.503194 4.522274 2.881363 2.980425 5.449235 1.927654 3.241449 2.694496 4.759645 4.744943 4.677528 5.566414 3.469274 3.783018 4.335743 3.104215 2.992075 3.735621 0.977164 0.000000 3.194202 3.560533 3.984952 3.255257 3.642183 2.876455 4.344976 4.033446 2.989299 3.360864 5.293189 1.992663 3.196458 3.113381 4.026637 3.814461 3.613429 4.412920 4.129329 4.148655 5.074513 1.824986 2.175628 2.431892 0.981105 1.570122 0.000000 6.622297 6.246959 7.506826 2.237738 6.119187 3.833305 4.987239 4.288773 3.241573 3.776291 5.537615 3.760457 6.428310 6.637220 0.962458 1.584682 3.376623 3.835566 5.058391 4.920555 5.548798 4.992508 5.568867 5.659361 4.763428 5.518176 4.694074 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.811,-.6602,-.2388;2.3897,-1.194,.4591;3.7242,-.9588,-.3205;-1.5829,-1.7985,-.544;1.2592,1.6672,1.216;-1.5017,1.7629,-.4098;-.1991,.7273,2.2374;-.9689,1.0006,1.6924;-.6332,-2.1364,-.6826;-.1595,-2.1226,.1912;-.3872,.996,3.1442;-.0908,-1.4799,-1.342;1.7088,1.8989,.3881;2.33,1.171,.2163;-2.9083,-1.1072,-.2052;-2.8488,-.1413,-.0606;-2.1002,1.471,.3219;-2.705,2.2025,.4943;.8192,-1.7054,1.5173;.4491,-.8828,1.9175;.9073,-2.3548,2.2254;-.1332,1.979,-1.471;.6161,2.1004,-.819;-.1019,2.7088,-2.1006;.695,-.6021,-2.0737;1.5886,-.5956,-1.6784;.3717,.324,-2.051;-3.7693,-1.3233,-.577; 0.7971851 0.6798059 0.6060464 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= 2.28D-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 -688.665624659054 -688.665624659 1 6.864470549620e+02 -2.883496044145e+03 8.740917251776e+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. PT57S Tue Aug 1 12:22:09 2023 -19.31556 -19.29837 -19.29022 -19.29012 -19.28400 -19.28013 -19.27660 -19.27470 -19.25364 -1.22371 -1.18878 -1.18333 -1.17593 -1.17167 -1.16781 -1.16180 -1.15794 -1.13941 -0.72930 -0.71763 -0.71146 -0.70777 -0.69885 -0.69760 -0.69636 -0.68848 -0.68262 -0.66668 -0.59868 -0.58567 -0.57316 -0.56327 -0.55420 -0.54928 -0.53980 -0.53156 -0.51579 -0.49719 -0.49042 -0.48504 -0.47940 -0.47665 -0.47493 -0.47065 -0.45087 -0.14584 -0.11387 -0.10029 -0.09332 -0.07809 -0.07047 -0.04569 -0.03426 -0.02833 -0.02292 -0.01746 -0.01290 -0.00497 0.00072 0.01084 0.01341 0.02226 0.03248 0.04026 0.04193 0.04675 0.05595 0.06255 0.06861 0.08556 0.08639 0.08925 0.09227 0.10012 0.10404 0.10788 0.11036 0.11604 0.11778 0.12632 0.13058 0.13424 0.13757 0.14215 0.14905 0.15191 0.16365 0.16644 0.17433 0.17994 0.19969 0.21270 0.24703 0.26295 0.28492 0.29416 0.31091 0.32348 0.33011 0.34477 0.37183 0.37556 0.38860 0.38878 0.40433 0.41451 0.41941 0.42182 0.43178 0.44102 0.44622 0.45988 0.46949 0.48059 0.49141 0.51180 0.52272 0.53504 0.56077 0.75188 0.77349 0.78232 0.80236 0.81574 0.82824 0.84132 0.84836 0.85366 0.86499 0.87361 0.87714 0.88855 0.89678 0.89923 0.90332 0.90840 0.91660 0.91726 0.92247 0.92823 0.94918 0.95849 0.96779 0.98017 0.99333 1.02669 1.04983 1.05877 1.11388 1.11767 1.12310 1.13267 1.13990 1.14946 1.15624 1.18124 1.18647 1.20649 1.21884 1.23243 1.23812 1.25190 1.26749 1.27742 1.31342 1.31687 1.34312 1.35476 1.36579 1.40225 1.40594 1.42092 1.42363 1.43240 1.45062 1.46156 1.46931 1.49043 1.50443 1.51827 1.53430 1.54475 1.57263 1.57930 1.61202 1.61574 1.64254 1.66337 1.66500 1.70365 1.72934 1.75650 1.87234 1.87396 1.88872 1.89222 1.89515 1.89909 2.01184 2.03068 2.04078 2.08824 2.10799 2.11034 2.12924 2.13536 2.14810 2.18757 2.19432 2.20822 2.25092 2.25802 2.33046 2.36248 2.36969 2.40734 2.41283 2.43678 2.47601 2.48002 2.49175 2.51303 2.51894 2.56061 2.60240 2.62338 2.63628 2.64625 2.69704 2.70326 2.76519 2.92030 2.92945 2.93457 2.94480 2.95244 2.96930 2.98014 2.98875 2.99241 3.00089 3.01585 3.03065 3.03685 3.04921 3.06910 3.09797 3.12794 3.13403 3.14780 3.14837 3.15841 3.17375 3.19185 3.19582 3.20732 3.22113 3.46415 3.52296 3.54278 3.55178 3.55757 3.57376 3.57813 3.59672 3.63175 3.67985 3.73140 3.73665 3.74561 3.74823 3.75961 3.76890 3.77779 3.79436 3.79938 4.80504 4.83101 4.85055 4.85892 4.86244 4.87955 4.89854 4.91756 4.98485 5.17347 5.22736 5.24919 5.26339 5.27330 5.31435 5.32755 5.34469 5.48804 5.49431 5.50111 5.50567 5.52661 5.53309 5.54156 5.57138 5.58809 5.70890 49.71586 49.74554 49.75488 49.76549 49.77043 49.77215 49.78241 49.79854 49.81204 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 -0.694368 0.342063 0.349952 0.487665 0.317120 0.375182 -0.707189 0.368042 -0.596256 0.397835 0.332641 0.476858 -0.593869 0.340403 -0.675858 0.371835 -0.679958 0.323411 -0.713075 0.398008 0.342059 -0.766859 0.417634 0.342325 -0.617941 0.350817 0.379723 0.331800 1.00000 -1.8002 0.3773 2.8866 3.4228 -25.0015 -41.1682 -40.9470 -11.9203 1.8691 -7.5313 10.7040 -5.4627 -5.2414 -11.9203 1.8691 -7.5313 -20.7148 12.7004 52.9402 -19.4382 -21.9841 -13.7526 -1.7427 16.4324 3.8100 -17.8728 -530.0814 -740.8614 -485.8667 -70.7406 22.2642 -88.7292 -101.4916 4.1731 -42.2816 -242.8650 -273.1825 -155.5644 28.6201 7.2642 -20.2598 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-173 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF4 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6656247 RMSD=1.478e-09 Dipole=0.2504096,-0.6058399,1.1763034 Quadrupole=7.6485205,-5.6011392,-2.0473813,-10.4982201,-0.8634057,1.1585012 PG=C01 [X(H19O9)] 0 -2.5404911268 1.017903631 -0.9375714653 0 -2.4091230933 1.2306921813 0.0041819049 0 -3.3663991711 1.4308092384 -1.2154814308 0 1.6472028928 1.6717809433 0.7149580571 0 -1.586662146 -1.8287641155 0.0258221291 0 1.5769996068 -1.6892621854 -0.4710190613 0 -0.6124256542 -1.4671782412 1.7501703776 0 0.3066349655 -1.6275203331 1.443824147 0 0.8073674058 2.144917359 0.3891412364 0 0.0493030806 1.8912574567 0.980030739 0 -0.7617956821 -2.0471847187 2.5059591977 0 0.5510640614 1.8185698083 -0.6047046183 0 -1.701810401 -1.7122316284 -0.9303915381 0 -2.2294607021 -0.9020797891 -1.0325520939 0 2.7698943667 0.7571175283 1.2171761048 0 2.6767088765 -0.1868172012 0.976584671 0 1.8649937089 -1.7343226452 0.4743625412 0 2.3771140796 -2.546225573 0.5701009831 0 -1.3371661248 1.1666379178 1.6456643233 0 -1.1248612277 0.2199412174 1.8259283294 0 -1.6858887549 1.5433714653 2.4626308415 0 0.6898837422 -1.3720576302 -1.9400310562 0 -0.2429316871 -1.6188800434 -1.6750036973 0 0.9000993998 -1.8364940388 -2.7586355545 0 0.0974332544 1.3384145626 -1.8241919344 0 -0.8784926631 1.3026338836 -1.7904653551 0 0.4045499397 0.4284867422 -2.0248832857 0 3.7037816997 0.9843582192 1.2675942155 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:-2.5405,1.0179,-.9376;-2.4091,1.2307,.0042;-3.3664,1.4308,-1.2155;1.6472,1.6718,.715;-1.5867,-1.8288,.0258;1.577,-1.6893,-.471;-.6124,-1.4672,1.7502;.3066,-1.6275,1.4438;.8074,2.1449,.3891;.0493,1.8913,.98;-.7618,-2.0472,2.506;.5511,1.8186,-.6047;-1.7018,-1.7122,-.9304;-2.2295,-.9021,-1.0326;2.7699,.7571,1.2172;2.6767,-.1868,.9766;1.865,-1.7343,.4744;2.3771,-2.5462,.5701;-1.3372,1.1666,1.6457;-1.1249,.2199,1.8259;-1.6859,1.5434,2.4626;.6899,-1.3721,-1.94;-.2429,-1.6189,-1.675;.9001,-1.8365,-2.7586;.0974,1.3384,-1.8242;-.8785,1.3026,-1.7905;.4046,.4285,-2.0249;3.7038,.9844,1.2676; 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/ CONF4 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 45 634.3187845832 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) -0.0271452370 0.000000 0.974390 0.000000 0.964287 1.563331 0.000000 4.549197 4.141684 5.377813 0.000000 3.153004 3.168151 3.915752 4.815247 0.000000 4.949762 4.963983 5.892899 3.564840 3.205475 0.000000 4.137273 3.681725 4.977730 4.003829 2.013270 3.126753 0.000000 4.558008 4.197296 5.469595 3.635073 2.373985 2.298752 0.981952 0.000000 3.773391 3.365979 4.528255 1.017516 4.653335 4.004141 4.112839 3.948971 0.000000 3.338709 2.726259 4.086479 1.634539 4.174381 4.154458 3.508574 3.558528 0.994060 0.000000 4.941298 4.440389 5.720972 4.779295 2.622821 3.802693 0.964332 1.563903 4.951455 4.300891 0.000000 3.210853 3.078807 3.983707 1.721795 4.274398 3.657226 4.206576 4.016435 1.076998 1.663861 5.132630 0.000000 2.856059 3.167731 3.568030 5.037321 0.970146 3.310913 2.903829 3.110937 4.786934 4.438608 3.578314 4.200961 0.000000 1.947331 2.378195 2.601627 4.970621 1.546638 3.927355 3.267672 3.618077 4.530754 4.128679 3.998296 3.913605 0.972213 0.000000 5.736823 5.340211 6.635193 1.532732 5.204392 3.202776 4.083095 3.435915 2.542271 2.957047 4.690193 3.060905 5.541288 5.727806 0.000000 5.686345 5.368481 6.628803 2.140728 4.666505 2.358444 3.613332 2.812684 3.045737 3.349876 4.198008 3.322713 5.013470 5.349648 0.978560 0.000000 5.382992 5.223070 6.343588 3.421529 3.481959 0.989301 2.799403 1.838408 4.021733 4.086229 3.335460 3.938761 3.833525 4.441619 2.752797 1.818208 0.000000 6.257710 6.123189 7.210621 4.283145 4.064789 1.567961 3.390318 2.427817 4.950118 5.027723 3.721471 4.875045 4.425455 5.147062 3.388961 2.412839 0.964686 0.000000 2.853633 1.961545 3.517631 3.166677 3.414465 4.596616 2.733708 3.248098 2.671124 1.700129 3.376361 3.009084 3.880325 3.499804 4.149609 4.288438 4.476756 5.360790 0.000000 3.205883 2.447388 3.967476 3.320607 2.766014 4.027540 1.764852 2.368185 3.082758 2.210770 2.394602 3.357427 3.415181 3.263431 3.978474 3.916474 3.819046 4.636013 0.986815 0.000000 3.545115 2.581629 4.045404 3.765680 4.161632 5.450015 3.274650 3.881066 3.298112 2.308683 3.707819 3.806342 4.702319 4.300233 4.692905 4.922819 5.225443 6.067492 0.964868 1.572135 0.000000 4.141517 4.489779 4.983419 4.150949 3.042338 1.745162 3.914415 3.415057 4.219948 4.425645 4.725463 3.461571 2.618261 3.093052 4.339100 3.722757 2.709505 3.244407 4.838504 4.473277 5.790290 0.000000 3.574243 3.953746 4.389512 4.484749 2.177722 2.183273 3.448385 3.166889 4.419275 4.410859 4.234751 3.686737 1.640576 2.207452 4.804913 4.195954 3.012715 3.572829 4.470268 4.051616 5.403886 1.000653 0.000000 4.827165 5.290723 5.591029 4.993196 3.733262 2.390201 4.770058 4.249298 5.076291 5.347673 5.524694 4.256846 3.182429 3.694136 5.101964 4.453049 3.375461 3.710226 5.781178 5.417344 6.735907 0.964368 1.590011 0.000000 2.801333 3.104413 3.518125 2.993360 4.036056 3.631394 4.599056 4.418197 2.460345 2.858604 5.563341 1.386896 3.652752 3.325800 4.090217 4.101627 4.224848 5.100981 3.758655 4.008536 4.647483 2.776882 2.980553 3.405511 0.000000 1.889640 2.359823 2.556700 3.576668 3.688639 4.089233 4.503194 4.522274 2.881363 2.980425 5.449235 1.927654 3.241449 2.694496 4.759645 4.744943 4.677528 5.566414 3.469274 3.783018 4.335743 3.104215 2.992075 3.735621 0.977164 0.000000 3.194202 3.560533 3.984952 3.255257 3.642183 2.876455 4.344976 4.033446 2.989299 3.360864 5.293189 1.992663 3.196458 3.113381 4.026637 3.814461 3.613429 4.412920 4.129329 4.148655 5.074513 1.824986 2.175628 2.431892 0.981105 1.570122 0.000000 6.622297 6.246959 7.506826 2.237738 6.119187 3.833305 4.987239 4.288773 3.241573 3.776291 5.537615 3.760457 6.428310 6.637220 0.962458 1.584682 3.376623 3.835566 5.058391 4.920555 5.548798 4.992508 5.568867 5.659361 4.763428 5.518176 4.694074 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.811,-.6602,-.2388;2.3897,-1.194,.4591;3.7242,-.9588,-.3205;-1.5829,-1.7985,-.544;1.2592,1.6672,1.216;-1.5017,1.7629,-.4098;-.1991,.7273,2.2374;-.9689,1.0006,1.6924;-.6332,-2.1364,-.6826;-.1595,-2.1226,.1912;-.3872,.996,3.1442;-.0908,-1.4799,-1.342;1.7088,1.8989,.3881;2.33,1.171,.2163;-2.9083,-1.1072,-.2052;-2.8488,-.1413,-.0606;-2.1002,1.471,.3219;-2.705,2.2025,.4943;.8192,-1.7054,1.5173;.4491,-.8828,1.9175;.9073,-2.3548,2.2254;-.1332,1.979,-1.471;.6161,2.1004,-.819;-.1019,2.7088,-2.1006;.695,-.6021,-2.0737;1.5886,-.5956,-1.6784;.3717,.324,-2.051;-3.7693,-1.3233,-.577; 0.7971851 0.6798059 0.6060464 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= 2.28D-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 -688.665624659053 -688.665624659 1 6.864470549620e+02 -2.883496044145e+03 8.740917251776e+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. PT1535.400S Tue Aug 1 12:25:47 2023 -19.31556 -19.29837 -19.29022 -19.29012 -19.28400 -19.28013 -19.27660 -19.27470 -19.25364 -1.22371 -1.18878 -1.18333 -1.17593 -1.17167 -1.16781 -1.16180 -1.15794 -1.13941 -0.72930 -0.71763 -0.71146 -0.70777 -0.69885 -0.69760 -0.69636 -0.68848 -0.68262 -0.66668 -0.59868 -0.58567 -0.57316 -0.56327 -0.55420 -0.54928 -0.53980 -0.53156 -0.51579 -0.49719 -0.49042 -0.48504 -0.47940 -0.47665 -0.47493 -0.47065 -0.45087 -0.14584 -0.11387 -0.10029 -0.09332 -0.07809 -0.07047 -0.04569 -0.03426 -0.02833 -0.02292 -0.01746 -0.01290 -0.00497 0.00072 0.01084 0.01341 0.02226 0.03248 0.04026 0.04193 0.04675 0.05595 0.06255 0.06861 0.08556 0.08639 0.08925 0.09227 0.10012 0.10404 0.10788 0.11036 0.11604 0.11778 0.12632 0.13058 0.13424 0.13757 0.14215 0.14905 0.15191 0.16365 0.16644 0.17433 0.17994 0.19969 0.21270 0.24703 0.26295 0.28492 0.29416 0.31091 0.32348 0.33011 0.34477 0.37183 0.37556 0.38860 0.38878 0.40433 0.41451 0.41941 0.42182 0.43178 0.44102 0.44622 0.45988 0.46949 0.48059 0.49141 0.51180 0.52272 0.53504 0.56077 0.75188 0.77349 0.78232 0.80236 0.81574 0.82824 0.84132 0.84836 0.85366 0.86499 0.87361 0.87714 0.88855 0.89678 0.89923 0.90332 0.90840 0.91660 0.91726 0.92247 0.92823 0.94918 0.95849 0.96779 0.98017 0.99333 1.02669 1.04983 1.05877 1.11388 1.11767 1.12310 1.13267 1.13990 1.14946 1.15624 1.18124 1.18647 1.20649 1.21884 1.23243 1.23812 1.25190 1.26749 1.27742 1.31342 1.31687 1.34312 1.35476 1.36579 1.40225 1.40594 1.42092 1.42363 1.43240 1.45062 1.46156 1.46931 1.49043 1.50443 1.51827 1.53430 1.54475 1.57263 1.57930 1.61202 1.61574 1.64254 1.66337 1.66500 1.70365 1.72934 1.75650 1.87234 1.87396 1.88872 1.89222 1.89515 1.89909 2.01184 2.03068 2.04078 2.08824 2.10799 2.11034 2.12924 2.13536 2.14810 2.18757 2.19432 2.20822 2.25092 2.25802 2.33046 2.36248 2.36969 2.40734 2.41283 2.43678 2.47601 2.48002 2.49175 2.51303 2.51894 2.56061 2.60240 2.62338 2.63628 2.64625 2.69704 2.70326 2.76519 2.92030 2.92945 2.93457 2.94480 2.95244 2.96930 2.98014 2.98875 2.99241 3.00089 3.01585 3.03065 3.03685 3.04921 3.06910 3.09797 3.12794 3.13403 3.14780 3.14837 3.15841 3.17375 3.19185 3.19582 3.20732 3.22113 3.46415 3.52296 3.54278 3.55178 3.55757 3.57376 3.57813 3.59672 3.63175 3.67985 3.73140 3.73665 3.74561 3.74823 3.75961 3.76890 3.77779 3.79436 3.79938 4.80504 4.83101 4.85055 4.85892 4.86244 4.87955 4.89854 4.91756 4.98485 5.17347 5.22736 5.24919 5.26339 5.27330 5.31435 5.32755 5.34469 5.48804 5.49431 5.50111 5.50567 5.52661 5.53309 5.54156 5.57138 5.58809 5.70890 49.71586 49.74554 49.75488 49.76549 49.77043 49.77215 49.78241 49.79854 49.81204 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 -0.694368 0.342063 0.349952 0.487665 0.317120 0.375182 -0.707189 0.368042 -0.596256 0.397835 0.332641 0.476858 -0.593869 0.340403 -0.675858 0.371835 -0.679958 0.323411 -0.713075 0.398008 0.342059 -0.766859 0.417634 0.342325 -0.617941 0.350817 0.379723 0.331800 1.00000 -1.8002 0.3773 2.8866 3.4228 -25.0015 -41.1682 -40.9470 -11.9203 1.8691 -7.5313 10.7040 -5.4627 -5.2414 -11.9203 1.8691 -7.5313 -20.7148 12.7004 52.9402 -19.4382 -21.9841 -13.7526 -1.7427 16.4324 3.8100 -17.8728 -530.0814 -740.8614 -485.8667 -70.7406 22.2642 -88.7292 -101.4916 4.1731 -42.2816 -242.8650 -273.1825 -155.5644 28.6201 7.2642 -20.2598 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-173 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF4 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6656247 RMSD=1.478e-09 Dipole=0.2504096,-0.6058399,1.1763034 Quadrupole=7.6485205,-5.6011392,-2.0473813,-10.4982201,-0.8634057,1.1585012 PG=C01 [X(H19O9)] 0 -2.5404911268 1.017903631 -0.9375714653 0 -2.4091230933 1.2306921813 0.0041819049 0 -3.3663991711 1.4308092384 -1.2154814308 0 1.6472028928 1.6717809433 0.7149580571 0 -1.586662146 -1.8287641155 0.0258221291 0 1.5769996068 -1.6892621854 -0.4710190613 0 -0.6124256542 -1.4671782412 1.7501703776 0 0.3066349655 -1.6275203331 1.443824147 0 0.8073674058 2.144917359 0.3891412364 0 0.0493030806 1.8912574567 0.980030739 0 -0.7617956821 -2.0471847187 2.5059591977 0 0.5510640614 1.8185698083 -0.6047046183 0 -1.701810401 -1.7122316284 -0.9303915381 0 -2.2294607021 -0.9020797891 -1.0325520939 0 2.7698943667 0.7571175283 1.2171761048 0 2.6767088765 -0.1868172012 0.976584671 0 1.8649937089 -1.7343226452 0.4743625412 0 2.3771140796 -2.546225573 0.5701009831 0 -1.3371661248 1.1666379178 1.6456643233 0 -1.1248612277 0.2199412174 1.8259283294 0 -1.6858887549 1.5433714653 2.4626308415 0 0.6898837422 -1.3720576302 -1.9400310562 0 -0.2429316871 -1.6188800434 -1.6750036973 0 0.9000993998 -1.8364940388 -2.7586355545 0 0.0974332544 1.3384145626 -1.8241919344 0 -0.8784926631 1.3026338836 -1.7904653551 0 0.4045499397 0.4284867422 -2.0248832857 0 3.7037816997 0.9843582192 1.2675942155 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:-2.5405,1.0179,-.9376;-2.4091,1.2307,.0042;-3.3664,1.4308,-1.2155;1.6472,1.6718,.715;-1.5867,-1.8288,.0258;1.577,-1.6893,-.471;-.6124,-1.4672,1.7502;.3066,-1.6275,1.4438;.8074,2.1449,.3891;.0493,1.8913,.98;-.7618,-2.0472,2.506;.5511,1.8186,-.6047;-1.7018,-1.7122,-.9304;-2.2295,-.9021,-1.0326;2.7699,.7571,1.2172;2.6767,-.1868,.9766;1.865,-1.7343,.4744;2.3771,-2.5462,.5701;-1.3372,1.1666,1.6457;-1.1249,.2199,1.8259;-1.6859,1.5434,2.4626;.6899,-1.3721,-1.94;-.2429,-1.6189,-1.675;.9001,-1.8365,-2.7586;.0974,1.3384,-1.8242;-.8785,1.3026,-1.7905;.4046,.4285,-2.0249;3.7038,.9844,1.2676; 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/ CONF4 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 45 634.3187845832 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) -0.0271452370 0.000000 0.974390 0.000000 0.964287 1.563331 0.000000 4.549197 4.141684 5.377813 0.000000 3.153004 3.168151 3.915752 4.815247 0.000000 4.949762 4.963983 5.892899 3.564840 3.205475 0.000000 4.137273 3.681725 4.977730 4.003829 2.013270 3.126753 0.000000 4.558008 4.197296 5.469595 3.635073 2.373985 2.298752 0.981952 0.000000 3.773391 3.365979 4.528255 1.017516 4.653335 4.004141 4.112839 3.948971 0.000000 3.338709 2.726259 4.086479 1.634539 4.174381 4.154458 3.508574 3.558528 0.994060 0.000000 4.941298 4.440389 5.720972 4.779295 2.622821 3.802693 0.964332 1.563903 4.951455 4.300891 0.000000 3.210853 3.078807 3.983707 1.721795 4.274398 3.657226 4.206576 4.016435 1.076998 1.663861 5.132630 0.000000 2.856059 3.167731 3.568030 5.037321 0.970146 3.310913 2.903829 3.110937 4.786934 4.438608 3.578314 4.200961 0.000000 1.947331 2.378195 2.601627 4.970621 1.546638 3.927355 3.267672 3.618077 4.530754 4.128679 3.998296 3.913605 0.972213 0.000000 5.736823 5.340211 6.635193 1.532732 5.204392 3.202776 4.083095 3.435915 2.542271 2.957047 4.690193 3.060905 5.541288 5.727806 0.000000 5.686345 5.368481 6.628803 2.140728 4.666505 2.358444 3.613332 2.812684 3.045737 3.349876 4.198008 3.322713 5.013470 5.349648 0.978560 0.000000 5.382992 5.223070 6.343588 3.421529 3.481959 0.989301 2.799403 1.838408 4.021733 4.086229 3.335460 3.938761 3.833525 4.441619 2.752797 1.818208 0.000000 6.257710 6.123189 7.210621 4.283145 4.064789 1.567961 3.390318 2.427817 4.950118 5.027723 3.721471 4.875045 4.425455 5.147062 3.388961 2.412839 0.964686 0.000000 2.853633 1.961545 3.517631 3.166677 3.414465 4.596616 2.733708 3.248098 2.671124 1.700129 3.376361 3.009084 3.880325 3.499804 4.149609 4.288438 4.476756 5.360790 0.000000 3.205883 2.447388 3.967476 3.320607 2.766014 4.027540 1.764852 2.368185 3.082758 2.210770 2.394602 3.357427 3.415181 3.263431 3.978474 3.916474 3.819046 4.636013 0.986815 0.000000 3.545115 2.581629 4.045404 3.765680 4.161632 5.450015 3.274650 3.881066 3.298112 2.308683 3.707819 3.806342 4.702319 4.300233 4.692905 4.922819 5.225443 6.067492 0.964868 1.572135 0.000000 4.141517 4.489779 4.983419 4.150949 3.042338 1.745162 3.914415 3.415057 4.219948 4.425645 4.725463 3.461571 2.618261 3.093052 4.339100 3.722757 2.709505 3.244407 4.838504 4.473277 5.790290 0.000000 3.574243 3.953746 4.389512 4.484749 2.177722 2.183273 3.448385 3.166889 4.419275 4.410859 4.234751 3.686737 1.640576 2.207452 4.804913 4.195954 3.012715 3.572829 4.470268 4.051616 5.403886 1.000653 0.000000 4.827165 5.290723 5.591029 4.993196 3.733262 2.390201 4.770058 4.249298 5.076291 5.347673 5.524694 4.256846 3.182429 3.694136 5.101964 4.453049 3.375461 3.710226 5.781178 5.417344 6.735907 0.964368 1.590011 0.000000 2.801333 3.104413 3.518125 2.993360 4.036056 3.631394 4.599056 4.418197 2.460345 2.858604 5.563341 1.386896 3.652752 3.325800 4.090217 4.101627 4.224848 5.100981 3.758655 4.008536 4.647483 2.776882 2.980553 3.405511 0.000000 1.889640 2.359823 2.556700 3.576668 3.688639 4.089233 4.503194 4.522274 2.881363 2.980425 5.449235 1.927654 3.241449 2.694496 4.759645 4.744943 4.677528 5.566414 3.469274 3.783018 4.335743 3.104215 2.992075 3.735621 0.977164 0.000000 3.194202 3.560533 3.984952 3.255257 3.642183 2.876455 4.344976 4.033446 2.989299 3.360864 5.293189 1.992663 3.196458 3.113381 4.026637 3.814461 3.613429 4.412920 4.129329 4.148655 5.074513 1.824986 2.175628 2.431892 0.981105 1.570122 0.000000 6.622297 6.246959 7.506826 2.237738 6.119187 3.833305 4.987239 4.288773 3.241573 3.776291 5.537615 3.760457 6.428310 6.637220 0.962458 1.584682 3.376623 3.835566 5.058391 4.920555 5.548798 4.992508 5.568867 5.659361 4.763428 5.518176 4.694074 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.811,-.6602,-.2388;2.3897,-1.194,.4591;3.7242,-.9588,-.3205;-1.5829,-1.7985,-.544;1.2592,1.6672,1.216;-1.5017,1.7629,-.4098;-.1991,.7273,2.2374;-.9689,1.0006,1.6924;-.6332,-2.1364,-.6826;-.1595,-2.1226,.1912;-.3872,.996,3.1442;-.0908,-1.4799,-1.342;1.7088,1.8989,.3881;2.33,1.171,.2163;-2.9083,-1.1072,-.2052;-2.8488,-.1413,-.0606;-2.1002,1.471,.3219;-2.705,2.2025,.4943;.8192,-1.7054,1.5173;.4491,-.8828,1.9175;.9073,-2.3548,2.2254;-.1332,1.979,-1.471;.6161,2.1004,-.819;-.1019,2.7088,-2.1006;.695,-.6021,-2.0737;1.5886,-.5956,-1.6784;.3717,.324,-2.051;-3.7693,-1.3233,-.577; 0.7971851 0.6798059 0.6060464 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= 1.36D-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= 576 570 570 576 576 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.673375575976 -688.692199196549 -0.018823620573 -688.692300048322 -0.000100851774 -688.692350399682 -0.000050351359 -688.692359790958 -0.000009391277 -688.692360011340 -0.000000220382 -688.692360058234 -0.000000046894 -688.692360061934 -0.000000003700 -688.692360062037 -0.000000000103 -688.692360062 9 6.863754513272e+02 -2.883572828379e+03 8.742133776430e+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. PT1419.200S Tue Aug 1 12:28:45 2023 -19.31538 -19.29695 -19.28852 -19.28845 -19.28291 -19.27971 -19.27524 -19.27500 -19.25356 -1.22241 -1.18659 -1.18114 -1.17427 -1.16953 -1.16596 -1.16002 -1.15645 -1.13781 -0.72794 -0.71637 -0.70933 -0.70549 -0.69719 -0.69525 -0.69452 -0.68658 -0.68108 -0.66529 -0.59796 -0.58474 -0.57255 -0.56271 -0.55317 -0.54854 -0.53975 -0.53208 -0.51582 -0.49639 -0.48929 -0.48405 -0.47906 -0.47693 -0.47403 -0.47138 -0.45131 -0.14580 -0.11418 -0.10070 -0.09393 -0.07873 -0.07060 -0.04661 -0.03467 -0.02830 -0.02308 -0.01810 -0.01315 -0.00554 0.00058 0.01006 0.01236 0.02112 0.03039 0.03890 0.04101 0.04564 0.05433 0.06039 0.06504 0.08048 0.08223 0.08537 0.08808 0.09762 0.10197 0.10560 0.10730 0.11307 0.11586 0.12271 0.12859 0.12908 0.13352 0.13884 0.14448 0.14865 0.15480 0.16078 0.16649 0.17666 0.19238 0.20485 0.23930 0.25292 0.26681 0.27726 0.28628 0.30407 0.31779 0.31984 0.33574 0.34719 0.34835 0.35194 0.36365 0.37071 0.37832 0.38248 0.39068 0.39272 0.40781 0.41111 0.41694 0.42271 0.43554 0.44089 0.44778 0.46018 0.47380 0.48058 0.49274 0.50434 0.51183 0.52397 0.52655 0.54103 0.54855 0.55781 0.56487 0.58003 0.60545 0.61912 0.62815 0.63664 0.64950 0.68128 0.68464 0.68814 0.69523 0.70396 0.71788 0.72283 0.72952 0.73400 0.74324 0.74765 0.75273 0.75819 0.76353 0.76610 0.77213 0.77653 0.78640 0.79690 0.80478 0.80804 0.81269 0.82202 0.83185 0.84119 0.84409 0.85701 0.86058 0.86587 0.87311 0.87679 0.88934 0.89996 0.91167 0.92116 0.92660 0.93503 0.94295 0.95339 0.96176 0.96846 0.97307 0.99409 0.99765 1.00639 1.00880 1.03144 1.03258 1.03893 1.04978 1.06009 1.07082 1.07427 1.08415 1.09241 1.10232 1.11261 1.12481 1.13165 1.13625 1.14476 1.15181 1.15738 1.17418 1.18888 1.20375 1.21344 1.22897 1.23375 1.24328 1.26878 1.27258 1.28397 1.29067 1.30145 1.31742 1.33489 1.34910 1.35388 1.35672 1.36203 1.38742 1.39436 1.41329 1.42843 1.43544 1.44987 1.46780 1.47475 1.48954 1.51182 1.51273 1.52741 1.54652 1.57135 1.58104 1.59887 1.60659 1.61342 1.63690 1.66463 1.70152 1.71395 1.74295 1.76602 1.78387 1.79664 1.85287 1.85647 1.89389 1.90714 1.97118 1.97622 1.98798 2.01703 2.03834 2.07451 2.08774 2.09276 2.11991 2.12985 2.20089 2.53616 2.56470 2.58437 2.59154 2.62092 2.62550 2.63750 2.64232 2.65176 2.67397 2.68555 2.72428 2.75524 2.77152 2.80690 2.82957 2.85070 2.87886 2.89362 2.93274 2.96914 2.99166 3.02173 3.03361 3.04147 3.04860 3.06567 3.09737 3.10190 3.10490 3.13711 3.14221 3.15948 3.16822 3.17358 3.19470 3.20983 3.21676 3.22935 3.23518 3.24158 3.24543 3.25302 3.26595 3.27788 3.28462 3.29042 3.30300 3.30452 3.31736 3.31900 3.33188 3.33867 3.34677 3.35881 3.37203 3.37643 3.38792 3.39734 3.40703 3.42530 3.43444 3.44286 3.48113 3.61821 3.64139 3.66402 3.68295 3.69991 3.72929 3.73929 3.75995 3.78051 3.83348 3.85599 3.86960 3.88310 3.89228 3.92330 3.93743 3.94844 3.96000 3.99123 3.99306 4.00016 4.00532 4.02476 4.04272 4.05043 4.05689 4.12070 4.15183 4.17116 4.19193 4.20276 4.21599 4.22421 4.23195 4.25190 4.26314 4.28207 4.29052 4.43297 4.46243 4.48150 4.49613 4.49967 4.50303 4.52080 4.55234 4.59610 4.64963 4.66286 4.67744 4.68111 4.68523 4.70195 4.71965 4.72823 4.73726 4.75962 4.90748 4.92357 4.94806 4.96112 4.98861 4.99650 5.01983 5.02776 5.02863 5.04952 5.05957 5.06594 5.08535 5.08816 5.09233 5.10038 5.11151 5.11814 5.13257 5.13903 5.14298 5.15493 5.16166 5.16909 5.18023 5.19757 5.20536 5.22063 5.22982 5.23767 5.24601 5.25044 5.27677 5.29574 5.30324 5.31470 5.32038 5.32454 5.33909 5.34584 5.36935 5.37614 5.38951 5.40212 5.41178 5.41578 5.42206 5.43271 5.43768 5.44563 5.45254 5.47474 5.47757 5.50083 5.51298 5.51936 5.55399 5.58358 5.59328 5.59841 5.60766 5.62253 5.63541 5.63764 5.64288 5.66152 5.67070 5.68586 5.70537 5.74096 5.75992 6.52879 6.66055 6.77043 6.80654 6.81407 6.83163 6.83950 6.84239 6.85306 6.85553 6.87444 6.87940 6.89600 6.91397 6.91576 6.94783 6.96843 6.98371 7.02677 14.21187 14.21469 14.21984 14.22318 14.22567 14.23513 14.23797 14.25167 14.25569 14.25868 14.26962 14.27073 14.27962 14.28380 14.28940 14.29821 14.30324 14.30969 14.31614 14.32049 14.32694 14.33414 14.33629 14.34267 14.36294 14.37536 14.39006 14.51531 14.51816 14.52915 14.53708 14.54545 14.55000 14.55228 14.56633 14.66719 14.78037 14.87845 14.88260 14.89146 14.90164 14.90645 14.91311 14.91535 14.95642 49.84138 49.84737 49.85823 49.88311 49.89147 49.91016 49.92503 49.94373 49.96099 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 -0.621411 0.337970 0.304628 0.524617 0.291568 0.427941 -0.663220 0.386474 -0.724586 0.439728 0.283640 0.606210 -0.588920 0.313331 -0.632955 0.380420 -0.690606 0.283375 -0.707440 0.428955 0.302168 -0.789025 0.496195 0.293660 -0.650636 0.323978 0.380942 0.262998 1.00000 -1.7326 0.2595 2.6921 3.2120 -25.0908 -40.5061 -40.5854 -11.2886 1.6968 -7.1625 10.3033 -5.1120 -5.1913 -11.2886 1.6968 -7.1625 -19.9008 11.6334 50.5363 -18.9361 -21.5410 -13.5705 -1.5576 15.6716 3.3344 -17.3973 -534.2348 -733.0037 -481.9998 -66.3014 19.2231 -83.4769 -98.6081 4.0028 -39.9527 -240.6597 -273.0265 -154.8252 28.4264 7.8170 -20.4100 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-173 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF4 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6923601 RMSD=7.457e-09 Dipole=0.2526877,-0.5335365,1.1173194 Quadrupole=7.2918948,-5.2923881,-1.9995067,-9.999205,-0.6909148,1.1607961 PG=C01 [X(H19O9)] 0 -2.5404911268 1.017903631 -0.9375714653 0 -2.4091230933 1.2306921813 0.0041819049 0 -3.3663991711 1.4308092384 -1.2154814308 0 1.6472028928 1.6717809433 0.7149580571 0 -1.586662146 -1.8287641155 0.0258221291 0 1.5769996068 -1.6892621854 -0.4710190613 0 -0.6124256542 -1.4671782412 1.7501703776 0 0.3066349655 -1.6275203331 1.443824147 0 0.8073674058 2.144917359 0.3891412364 0 0.0493030806 1.8912574567 0.980030739 0 -0.7617956821 -2.0471847187 2.5059591977 0 0.5510640614 1.8185698083 -0.6047046183 0 -1.701810401 -1.7122316284 -0.9303915381 0 -2.2294607021 -0.9020797891 -1.0325520939 0 2.7698943667 0.7571175283 1.2171761048 0 2.6767088765 -0.1868172012 0.976584671 0 1.8649937089 -1.7343226452 0.4743625412 0 2.3771140796 -2.546225573 0.5701009831 0 -1.3371661248 1.1666379178 1.6456643233 0 -1.1248612277 0.2199412174 1.8259283294 0 -1.6858887549 1.5433714653 2.4626308415 0 0.6898837422 -1.3720576302 -1.9400310562 0 -0.2429316871 -1.6188800434 -1.6750036973 0 0.9000993998 -1.8364940388 -2.7586355545 0 0.0974332544 1.3384145626 -1.8241919344 0 -0.8784926631 1.3026338836 -1.7904653551 0 0.4045499397 0.4284867422 -2.0248832857 0 3.7037816997 0.9843582192 1.2675942155