Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF12 gas EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 27 27 45 45 306 (5D, 7F) 6-311+G(d,p) 75 75 C1[X(H18O9)] C1[X(H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 143.9946 0 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3492,-2.2236,-1.0738;1.1453,-2.0496,-.5399;-.3762,-2.2973,-.4324;-2.6715,1.0891,-.2234;-2.4033,-2.2143,1.2074;2.2632,1.3966,-.1641;-2.0067,2.6145,.5032;-2.0658,2.6011,1.4601;.5527,1.6198,-.0096;.2548,1.1375,-.8093;-1.0581,2.4974,.3089;.4139,.9894,.7416;-1.7351,-1.6614,.7993;-2.2196,-.9596,.2733;-2.8116,.2171,-.6462;-2.1977,.2144,-1.3956;3.1736,1.0181,-.1592;3.6602,1.5295,.4895;-.3451,.0725,-2.1154;-.037,.194,-3.0148;-.0485,-.8336,-1.8212;.2532,-.169,1.9813;1.0352,-.7182,1.836;-.4995,-.7327,1.7196;2.4887,-1.4446,.5901;3.2433,-2.0184,.7293;2.8414,-.571,.288; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4211444/Gau-20605.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4211444/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/gas/CONF12 #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 9Agua-solo CONF12 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 3 4 4 5 6 6 7 7 9 9 9 10 12 13 13 14 15 17 17 19 19 22 22 25 25 2 3 21 25 13 7 15 13 9 17 8 11 10 11 12 19 22 14 24 15 16 18 27 20 21 23 24 26 27 0.9742 0.9711 1.6275 1.8568 1.9411 1.8157 0.9792 0.9585 1.7319 0.986 0.9588 0.9754 0.9803 1.8618 0.9904 1.7888 1.7043 1.002 1.7989 1.6064 0.9688 0.9587 1.6839 0.9585 0.9978 0.9665 0.9761 0.9582 0.9893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 3 1 9 4 4 8 6 6 6 10 10 11 7 3 3 3 5 5 14 4 4 14 6 6 18 10 10 20 12 12 23 13 2 2 26 1 1 1 3 6 7 7 7 9 9 9 9 9 9 11 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 24 25 25 25 3 21 21 13 17 8 11 11 10 11 12 11 12 12 9 5 14 24 14 24 24 14 16 16 18 27 27 20 21 21 23 24 24 22 26 27 27 105.193 107.3878 100.6945 156.5154 163.9404 111.4032 100.1077 104.8964 99.4347 158.5152 97.1295 96.231 105.2487 92.8065 158.7754 124.6947 103.5817 90.7391 106.8854 123.9745 103.8326 110.6372 104.2376 101.9582 105.4991 100.4532 115.0805 120.1242 103.0448 107.2386 101.5705 105.6771 104.8024 164.7823 117.5849 111.0895 106.9985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 1 7 9 9 13 1 17 1 7 9 9 13 1 17 2 4 10 12 14 21 27 2 4 10 12 14 21 27 25 15 19 22 15 19 25 25 15 19 22 15 19 25 7 10 4 1 6 6 4 7 10 4 1 6 6 4 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 169.4526 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 166.9053 177.1315 176.9448 173.1 175.6211 170.4897 178.9026 177.8497 187.4803 177.3128 177.4227 189.6035 183.2114 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 2 2 3 3 3 3 21 21 2 21 1 1 1 8 8 11 11 17 17 17 9 9 4 8 6 6 11 11 12 12 6 10 12 6 6 10 10 11 11 3 3 5 5 24 24 3 5 14 6 6 18 18 12 23 1 1 1 1 1 1 1 1 1 1 3 3 3 7 7 7 7 6 6 6 6 6 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 17 17 17 17 22 22 19 19 19 19 25 25 25 25 3 3 13 13 13 15 15 15 15 9 9 9 17 17 11 11 19 19 19 19 19 19 11 11 11 22 22 22 22 22 22 15 15 15 15 15 15 24 24 24 25 25 25 25 24 24 10 20 10 20 26 27 26 27 13 13 5 14 24 14 16 14 16 10 11 12 18 27 9 9 20 21 20 21 20 21 7 7 7 23 24 23 24 23 24 4 16 4 16 4 16 22 22 22 2 26 2 26 13 13 -30.3591 97.6795 77.9212 -154.0402 114.2512 -120.4947 -141.8777 -16.6236 78.8321 -32.6628 171.0629 49.0112 -55.4131 -40.8241 -145.9414 67.8037 -37.3137 -76.9306 146.8008 29.8961 -115.6342 4.2648 -29.162 86.3687 -54.3683 64.3555 112.3244 -128.9517 -153.6363 -34.9124 -162.4359 60.8769 -44.8018 -23.1168 -131.7856 77.9701 -30.6988 175.7299 67.0611 -116.0376 -6.9527 110.3659 -140.5493 -23.258 85.8269 42.6738 176.7111 -61.5105 51.7201 -176.0189 162.5891 -65.1499 30.7519 -76.0845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 315 A 306 A 468 315 616.2746825642 27 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 1.58D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 28 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00103 0.00248 0.00351 0.00413 0.00595 0.00649 0.00699 0.00762 0.01068 0.01111 0.01212 0.01369 0.01525 0.01866 0.01980 0.02035 0.02347 0.02595 0.02915 0.03398 0.03467 0.03521 0.03998 0.04160 0.04420 0.04806 0.05222 0.05497 0.05632 0.05913 0.06046 0.06181 0.06416 0.06531 0.06791 0.06980 0.07338 0.07650 0.07894 0.08513 0.08705 0.09202 0.09332 0.09686 0.09799 0.10427 0.11189 0.11417 0.12084 0.13220 0.13301 0.14383 0.15598 0.17371 0.19298 0.20434 0.45352 0.45749 0.46737 0.48036 0.49552 0.49716 0.50100 0.51098 0.51465 0.52201 0.53065 0.53961 0.54697 0.55740 0.55786 0.55873 0.55899 0.59895 -9.51088439e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 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 1.84180 1.84247 3.16050 3.56691 3.59178 3.49007 1.84874 1.81692 3.32992 1.86479 1.81618 1.85111 1.85079 3.48503 1.87336 3.47013 3.25772 1.88966 3.50835 3.12139 1.83890 1.81639 3.27446 1.81708 1.88277 1.83516 1.84341 1.81705 1.86767 1.84702 1.93951 1.80340 2.78562 2.83309 2.20867 1.76058 1.85974 1.76152 2.69547 1.67962 1.69411 1.83872 1.68133 2.76940 2.19742 1.80229 1.49268 1.87140 2.23026 1.79735 2.01031 1.82195 1.81996 1.86185 1.81119 2.18134 2.17605 1.76328 1.87767 1.81363 1.88741 1.84226 2.80908 2.10386 1.95872 1.86986 2.94621 2.83301 3.06653 3.10366 2.98373 3.04910 2.89674 3.11946 3.16808 3.30223 3.05004 3.05990 3.36193 3.16272 -0.56529 1.75120 1.36605 -2.60065 1.91322 -2.11101 -2.48563 -0.22668 1.52428 -0.51568 2.84811 0.69947 -1.08601 -0.99849 -2.87580 1.04578 -0.83153 -1.17253 2.77278 0.69491 -2.50396 -0.17217 0.02625 2.35813 -0.98648 1.11118 1.87422 -2.31130 -2.70540 -0.60774 3.02808 0.67926 -1.17758 -0.45637 -2.39952 1.32621 -0.61694 3.07409 1.13094 -2.01038 -0.06215 1.92463 -2.41032 -0.49631 1.45192 0.78649 3.10995 -1.00420 0.90233 -2.98707 2.98109 -0.90830 0.52390 -1.40857 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00002 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00003 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00004 0.00001 0.00011 -0.00034 0.00003 -0.00007 -0.00001 0.00002 0.00006 -0.00001 -0.00000 -0.00001 0.00001 0.00021 0.00000 -0.00012 0.00004 0.00001 -0.00008 0.00003 -0.00000 0.00000 0.00025 0.00001 0.00003 0.00002 0.00003 0.00001 -0.00002 -0.00009 -0.00014 -0.00009 -0.00016 0.00015 0.00079 0.00005 0.00007 0.00007 0.00019 -0.00012 -0.00009 0.00002 -0.00011 -0.00003 0.00030 0.00000 0.00018 -0.00014 -0.00011 -0.00024 -0.00012 0.00004 0.00022 0.00002 0.00010 -0.00006 0.00015 -0.00023 -0.00014 -0.00001 -0.00015 -0.00014 0.00015 0.00004 0.00007 0.00000 0.00014 -0.00003 0.00002 0.00017 0.00025 0.00039 -0.00031 -0.00010 0.00007 0.00013 -0.00002 -0.00005 -0.00043 0.00009 0.00016 0.00015 0.00006 0.00005 -0.00047 -0.00031 -0.00062 -0.00046 -0.00017 0.00007 0.00006 0.00004 0.00025 -0.00077 -0.00101 -0.00013 -0.00037 -0.00083 -0.00119 -0.00082 0.00092 0.00093 0.00026 0.00126 0.00030 -0.00008 0.00057 0.00019 0.00044 0.00006 0.00021 -0.00016 -0.00015 -0.00001 0.00018 0.00004 0.00023 -0.00007 0.00011 -0.00012 0.00006 -0.00037 -0.00019 0.00006 0.00024 -0.00029 0.00023 -0.00034 -0.00025 -0.00002 -0.00026 -0.00003 0.00020 0.00034 -0.00001 -0.00001 -0.00008 -0.00010 0.00006 -0.00014 0.00001 0.00000 0.00006 -0.00002 0.00000 -0.00000 -0.00000 0.00012 -0.00001 -0.00007 0.00010 0.00003 -0.00001 -0.00018 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00007 -0.00019 0.00001 -0.00006 0.00006 -0.00011 -0.00010 -0.00002 0.00004 -0.00002 0.00006 0.00006 0.00001 -0.00016 0.00001 0.00007 0.00009 0.00001 -0.00001 -0.00012 -0.00002 -0.00012 -0.00001 -0.00003 0.00001 -0.00003 -0.00010 0.00016 -0.00001 0.00001 -0.00026 0.00003 0.00006 0.00002 0.00011 -0.00003 0.00006 0.00044 0.00004 0.00027 -0.00035 -0.00002 -0.00014 0.00002 -0.00013 0.00013 -0.00034 0.00016 0.00003 0.00010 -0.00028 -0.00007 0.00009 -0.00007 0.00009 0.00006 0.00020 0.00014 0.00028 -0.00015 0.00003 -0.00006 -0.00019 -0.00018 0.00039 0.00045 0.00022 0.00028 -0.00023 -0.00049 -0.00019 0.00052 0.00039 -0.00027 -0.00047 -0.00006 0.00003 -0.00008 0.00001 -0.00018 -0.00009 0.00018 -0.00008 -0.00007 0.00006 0.00014 0.00011 0.00020 0.00008 0.00017 -0.00005 -0.00013 -0.00020 -0.00028 -0.00002 -0.00010 0.00007 0.00011 -0.00002 -0.00023 -0.00020 -0.00024 -0.00021 -0.00002 0.00023 0.00003 0.00000 0.00003 -0.00045 0.00009 -0.00022 0.00000 0.00002 0.00012 -0.00003 0.00000 -0.00002 0.00001 0.00033 -0.00000 -0.00020 0.00014 0.00004 -0.00009 -0.00015 -0.00001 -0.00000 0.00025 0.00001 0.00004 0.00001 0.00002 0.00000 -0.00002 -0.00002 -0.00033 -0.00008 -0.00022 0.00021 0.00068 -0.00005 0.00006 0.00011 0.00017 -0.00006 -0.00003 0.00004 -0.00027 -0.00002 0.00036 0.00009 0.00019 -0.00015 -0.00023 -0.00026 -0.00024 0.00003 0.00019 0.00003 0.00007 -0.00015 0.00032 -0.00025 -0.00013 -0.00027 -0.00012 -0.00008 0.00017 0.00015 0.00004 0.00006 0.00058 0.00002 0.00029 -0.00018 0.00022 0.00025 -0.00028 -0.00023 0.00021 -0.00020 0.00014 -0.00002 -0.00034 -0.00019 0.00009 0.00023 -0.00001 0.00014 -0.00041 -0.00010 -0.00048 -0.00018 -0.00032 0.00010 -0.00001 -0.00015 0.00008 -0.00038 -0.00056 0.00009 -0.00009 -0.00106 -0.00167 -0.00102 0.00143 0.00131 -0.00001 0.00079 0.00023 -0.00005 0.00049 0.00021 0.00026 -0.00002 0.00039 -0.00024 -0.00023 0.00004 0.00032 0.00015 0.00043 0.00001 0.00029 -0.00017 -0.00007 -0.00057 -0.00047 0.00004 0.00013 -0.00022 0.00034 -0.00036 -0.00048 -0.00022 -0.00050 -0.00023 0.00018 0.00057 1.84183 1.84247 3.16053 3.56647 3.59187 3.48985 1.84874 1.81694 3.33004 1.86476 1.81618 1.85109 1.85080 3.48536 1.87336 3.46993 3.25786 1.88970 3.50825 3.12125 1.83890 1.81639 3.27471 1.81709 1.88281 1.83518 1.84344 1.81705 1.86765 1.84700 1.93918 1.80332 2.78540 2.83330 2.20935 1.76053 1.85980 1.76164 2.69563 1.67956 1.69408 1.83876 1.68106 2.76938 2.19779 1.80238 1.49287 1.87125 2.23003 1.79709 2.01007 1.82198 1.82015 1.86188 1.81126 2.18119 2.17636 1.76304 1.87753 1.81336 1.88729 1.84218 2.80925 2.10401 1.95877 1.86992 2.94678 2.83303 3.06682 3.10347 2.98396 3.04935 2.89645 3.11923 3.16829 3.30202 3.05018 3.05988 3.36159 3.16253 -0.56520 1.75143 1.36604 -2.60052 1.91281 -2.11111 -2.48611 -0.22686 1.52396 -0.51558 2.84810 0.69932 -1.08593 -0.99887 -2.87635 1.04586 -0.83162 -1.17359 2.77111 0.69390 -2.50252 -0.17086 0.02624 2.35893 -0.98625 1.11113 1.87471 -2.31110 -2.70514 -0.60776 3.02847 0.67901 -1.17781 -0.45632 -2.39920 1.32636 -0.61651 3.07410 1.13123 -2.01055 -0.06223 1.92406 -2.41080 -0.49627 1.45205 0.78627 3.11029 -1.00456 0.90184 -2.98729 2.98060 -0.90854 0.52408 -1.40800 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000007 0.000748 0.000241 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.716921e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 3 4 4 5 6 6 7 7 9 9 9 10 12 13 13 14 15 17 17 19 19 22 22 25 25 2 3 21 25 13 7 15 13 9 17 8 11 10 11 12 19 22 14 24 15 16 18 27 20 21 23 24 26 27 0.9746 0.975 1.6725 1.8875 1.9007 1.8469 0.9783 0.9615 1.7621 0.9868 0.9611 0.9796 0.9794 1.8442 0.9913 1.8363 1.7239 1.0 1.8565 1.6518 0.9731 0.9612 1.7328 0.9616 0.9963 0.9711 0.9755 0.9615 0.9883 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 9 4 4 8 6 6 6 10 10 11 7 3 3 3 5 5 14 4 4 14 6 6 18 10 10 20 12 12 23 13 2 2 26 1 1 1 3 6 7 7 7 9 9 9 9 9 9 11 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 24 25 25 25 3 21 21 13 17 8 11 11 10 11 12 11 12 12 9 5 14 24 14 24 24 14 16 16 18 27 27 20 21 21 23 24 24 22 26 27 27 105.8262 111.1258 103.3274 159.6042 162.3242 126.5476 100.8736 106.5555 100.9278 154.439 96.2352 97.0656 105.351 96.3334 158.6749 125.903 103.2637 85.5242 107.2235 127.7846 102.9807 115.1825 104.3902 104.2759 106.6763 103.7735 124.9815 124.6783 101.0288 107.5824 103.9133 108.1406 105.5537 160.9486 120.5424 112.2265 107.1349 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 1 7 9 9 13 1 17 1 7 9 9 13 1 2 4 10 12 14 21 27 2 4 10 12 14 21 25 15 19 22 15 19 25 25 15 19 22 15 19 7 10 4 1 6 6 4 7 10 4 1 6 6 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 168.8053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 162.3196 175.6994 177.8264 170.9552 174.7007 165.9708 178.7319 181.5176 189.2037 174.7546 175.3196 192.6243 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 2 2 3 3 3 3 21 21 2 21 1 1 1 8 8 11 11 17 17 17 9 9 4 8 6 6 11 11 12 12 6 10 12 6 6 10 10 11 11 3 3 5 5 24 24 3 5 14 6 6 18 18 12 1 1 1 1 1 1 1 1 1 1 3 3 3 7 7 7 7 6 6 6 6 6 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 17 17 17 17 22 19 19 19 19 25 25 25 25 3 3 13 13 13 15 15 15 15 9 9 9 17 17 11 11 19 19 19 19 19 19 11 11 11 22 22 22 22 22 22 15 15 15 15 15 15 24 24 24 25 25 25 25 24 10 20 10 20 26 27 26 27 13 13 5 14 24 14 16 14 16 10 11 12 18 27 9 9 20 21 20 21 20 21 7 7 7 23 24 23 24 23 24 4 16 4 16 4 16 22 22 22 2 26 2 26 13 -32.3886 100.3361 78.2688 -149.0065 109.6194 -120.952 -142.4163 -12.9877 87.3346 -29.5462 163.1847 40.0764 -62.2237 -57.2095 -164.771 59.9186 -47.6429 -67.1812 158.8688 39.8156 -143.4661 -9.8648 1.5042 135.1111 -56.5213 63.6658 107.3849 -132.428 -155.008 -34.8209 173.4961 38.9185 -67.4702 -26.1479 -137.4823 75.9864 -35.348 176.1324 64.798 -115.1865 -3.5611 110.2734 -138.1012 -28.4366 83.1888 45.0627 178.187 -57.5364 51.6995 -171.1466 170.8041 -52.042 30.0174 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0268875092 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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0.5185936 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 1.61D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 -1.12089962e+00 -2.56873217e-01 -5.37655488e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 -0.000131850 -0.000204933 -0.001403863 0.002149744 -0.000364567 0.001686201 -0.002143512 -0.000669369 0.002617372 -0.000603177 0.002267427 0.000033571 -0.002159260 -0.002202460 0.001470456 -0.001807723 0.002029403 0.000127657 -0.003126789 -0.000773024 -0.002450144 -0.000416415 0.001402080 0.003856289 -0.000024894 0.001702992 -0.000692885 -0.000689632 -0.000353358 -0.000962183 0.003653311 -0.000010126 -0.000109895 -0.000364076 -0.000212787 0.000498272 0.003007070 -0.000743453 -0.000630981 -0.001642133 0.000184675 -0.000059649 -0.001084938 -0.000898470 0.000369836 0.002117083 0.000515658 -0.003000146 0.000555987 -0.001979437 -0.001370709 0.002572019 0.002567629 0.001424463 -0.002709819 0.002223377 0.001861275 0.000615671 0.000370340 -0.003420316 0.000817617 -0.001280841 -0.001056749 0.000019537 0.002511877 0.000527603 0.003159947 -0.002627663 -0.000386720 -0.001533330 -0.001756523 0.000209578 -0.004871402 -0.000406657 0.000566753 0.002703551 -0.002144194 0.000687984 0.001937414 0.000852405 -0.000393069 0.004871402 0.001756320 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.287429177359 -688.287430019442 -0.000000842084 -688.287430013929 0.000000005513 -688.287430034942 -0.000000021013 -688.287430035349 -0.000000000407 -688.287430035372 -0.000000000023 -688.287430035369 0.000000000003 -688.287430035 7 6.860747555231e+02 -2.851196979441e+03 8.653584142769e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10601.900S Fri Sep 30 02:48:47 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.611841 0.365640 0.319729 0.402946 0.307509 0.400583 -0.628284 0.255883 -0.822185 0.422925 0.361682 0.397305 -0.783728 0.416555 -0.653735 0.309611 -0.664503 0.267850 -0.772876 0.300921 0.398448 -0.621174 0.300735 0.363505 -0.750548 0.308537 0.408510 -0.00000 -19.14634 -19.13798 -19.13574 -19.13518 -19.12330 -19.12276 -19.11958 -19.11741 -19.11287 -1.04007 -1.03206 -1.02537 -1.02375 -1.01619 -1.01132 -1.00512 -0.99772 -0.99543 -0.56636 -0.55753 -0.55163 -0.54577 -0.53799 -0.53514 -0.53242 -0.52817 -0.52143 -0.45227 -0.44077 -0.42235 -0.41151 -0.40376 -0.39365 -0.38752 -0.38244 -0.36210 -0.34493 -0.33706 -0.33464 -0.33268 -0.32645 -0.32116 -0.31819 -0.31306 -0.30982 -0.00593 0.02058 0.03019 0.03651 0.04516 0.07833 0.08821 0.09675 0.10190 0.10599 0.11359 0.12393 0.13790 0.14401 0.15004 0.15263 0.15768 0.16159 0.16546 0.17541 0.18135 0.19010 0.19703 0.20283 0.20530 0.21808 0.22024 0.22535 0.23182 0.23754 0.24426 0.24681 0.25302 0.25944 0.26244 0.26791 0.27375 0.27533 0.27957 0.28574 0.29104 0.29423 0.30251 0.30977 0.31841 0.34326 0.35824 0.37056 0.41910 0.42638 0.43992 0.45670 0.48509 0.49223 0.50368 0.51324 0.51932 0.53089 0.54046 0.54682 0.55461 0.56694 0.57630 0.57910 0.58952 0.60996 0.62102 0.62955 0.63460 0.65570 0.66461 0.67951 0.90333 0.92388 0.92846 0.94261 0.95939 0.97380 0.98319 0.98786 1.00078 1.00755 1.01683 1.02965 1.03860 1.04421 1.05005 1.05234 1.06354 1.06768 1.07335 1.07558 1.08162 1.09699 1.09826 1.10576 1.12386 1.14640 1.20858 1.22533 1.24190 1.24918 1.26843 1.27396 1.28728 1.30191 1.30994 1.31637 1.32905 1.34197 1.35209 1.37959 1.38509 1.38736 1.39668 1.41801 1.43364 1.45553 1.46731 1.48689 1.49159 1.50003 1.51933 1.54099 1.54973 1.57860 1.58211 1.59313 1.60626 1.61421 1.62493 1.63630 1.68711 1.69949 1.72402 1.73677 1.74598 1.75624 1.76682 1.79229 1.79735 1.81811 1.83326 1.84209 2.01679 2.02087 2.02790 2.03245 2.04910 2.13028 2.17459 2.21852 2.27072 2.27631 2.29690 2.30265 2.32640 2.34212 2.37829 2.40393 2.41845 2.45537 2.47174 2.47840 2.49713 2.51037 2.53123 2.62314 2.64609 2.67531 2.69067 2.69946 2.71284 2.72149 2.73040 2.76027 2.81198 2.82495 2.86064 2.87393 3.05979 3.06358 3.07208 3.08275 3.09865 3.10771 3.12014 3.12624 3.13067 3.13902 3.14841 3.15316 3.16240 3.17748 3.18455 3.19497 3.21564 3.22604 3.28593 3.30762 3.31095 3.31744 3.32143 3.33485 3.34548 3.36622 3.37745 3.67493 3.68085 3.69002 3.71095 3.71955 3.73612 3.75769 3.75981 3.77796 3.89564 3.89926 3.90324 3.91947 3.92173 3.92777 3.93132 3.93625 3.94259 4.96306 4.99030 4.99152 4.99816 5.00538 5.01853 5.02294 5.07084 5.23580 5.35768 5.37577 5.39370 5.41588 5.42057 5.42860 5.44718 5.48170 5.51406 5.63215 5.64174 5.65286 5.65940 5.66855 5.67595 5.68589 5.73819 5.75480 49.85588 49.87195 49.90203 49.90463 49.92261 49.92431 49.93919 49.95259 49.97558 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.627496 0.359036 0.328976 0.374033 0.312248 0.384684 -0.647619 0.269275 -0.779428 0.402777 0.355253 0.401553 -0.765159 0.406804 -0.641640 0.319140 -0.663627 0.276082 -0.760058 0.303804 0.395048 -0.634953 0.313804 0.346108 -0.731269 0.310212 0.392415 -0.00000 -1.09729823e+00 7.10494350e-03 -3.99494371e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7891 0.0181 -1.0154 2.9682 -54.7736 -55.5236 -57.2400 -3.3802 -1.4392 2.0700 1.0721 0.3222 -1.3943 -3.3802 -1.4392 2.0700 -87.7791 4.7517 35.3320 -4.1880 -0.7373 -38.0515 20.0358 3.7928 -36.1862 -2.6323 -1268.8468 -812.1902 -441.3637 16.1367 -1.6706 -105.7233 24.2701 -7.5257 11.0578 -298.0317 -306.9952 -215.3297 -21.6599 -28.1673 15.5057 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.28743 3.374E-9 1.33E-5 2.2476029,-0.9565771,-1.2910258,2.1428773,-1.1201849,-1.0243706 C01 [X(H18O9)] 1.0232802 -0.2879037 0.4834446 -0.000008364 -0.000016118 0.000029330 -0.000004228 0.000026091 -0.000014605 0.000006605 -0.000009869 -0.000011321 0.000012962 -0.000002977 0.000003475 0.000001028 0.000009274 0.000010649 0.000022516 -0.000022723 -0.000021667 -0.000006538 -0.000001406 -0.000000693 0.000006842 0.000005083 -0.000006385 0.000005101 -0.000010947 -0.000006884 -0.000002495 -0.000004491 0.000009507 -0.000014103 -0.000003423 0.000018025 0.000004518 0.000012925 -0.000015679 0.000005391 -0.000011586 -0.000022557 -0.000011516 0.000017121 0.000001335 -0.000000367 -0.000006875 -0.000005211 -0.000004967 0.000000524 0.000004293 -0.000012643 0.000034876 0.000007720 -0.000003485 -0.000010974 0.000001332 0.000019387 0.000009756 -0.000008912 -0.000010979 -0.000011602 0.000004118 0.000006998 0.000009810 0.000004804 -0.000019246 -0.000036361 0.000023607 -0.000000802 0.000023439 -0.000014327 0.000004731 0.000014402 0.000010288 0.000023290 -0.000005418 -0.000015136 -0.000008035 0.000009376 0.000005493 -0.000011599 -0.000017906 0.000009402 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3428,-2.174,-1.0415;1.1545,-2.0437,-.5179;-.3791,-2.2709,-.3933;-2.6921,1.0926,-.1877;-2.4495,-2.3817,1.1499;2.263,1.4281,-.0708;-2.0124,2.7038,.4064;-2.1762,3.1142,1.2599;.5131,1.6009,.0431;.2292,1.1681,-.7884;-1.0501,2.5259,.3624;.3834,.9194,.7512;-1.7756,-1.7901,.803;-2.2486,-1.0537,.3194;-2.77,.2115,-.6056;-2.1425,.24,-1.3488;3.1693,1.039,-.1021;3.7506,1.6571,.3495;-.3963,.1151,-2.1565;-.1655,.2278,-3.0831;-.0689,-.7818,-1.8718;.3106,-.3202,1.9471;1.0925,-.8666,1.7649;-.4574,-.8882,1.7494;2.5525,-1.4899,.6229;3.2968,-2.0718,.8017;2.925,-.6132,.3593; Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF12 gas EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3428,-2.174,-1.0415;1.1545,-2.0437,-.5179;-.3791,-2.2709,-.3933;-2.6921,1.0926,-.1877;-2.4495,-2.3817,1.1499;2.263,1.4281,-.0708;-2.0124,2.7038,.4064;-2.1762,3.1142,1.2599;.5131,1.6009,.0431;.2292,1.1681,-.7884;-1.0501,2.5259,.3624;.3834,.9194,.7512;-1.7756,-1.7901,.803;-2.2486,-1.0537,.3194;-2.77,.2115,-.6056;-2.1425,.24,-1.3488;3.1693,1.039,-.1021;3.7506,1.6571,.3495;-.3963,.1151,-2.1565;-.1655,.2278,-3.0831;-.0689,-.7818,-1.8718;.3106,-.3202,1.9471;1.0925,-.8666,1.7649;-.4574,-.8882,1.7494;2.5525,-1.4899,.6229;3.2968,-2.0718,.8017;2.925,-.6132,.3593; Optimization 9Agua-solo CONF12 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/gas/CONF12/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 1 1 1 2 3 4 4 5 6 6 7 7 9 9 9 10 12 13 13 14 15 17 17 19 19 22 22 25 25 2 3 21 25 13 7 15 13 9 17 8 11 10 11 12 19 22 14 24 15 16 18 27 20 21 23 24 26 27 0.9746 0.975 1.6725 1.8875 1.9007 1.8469 0.9783 0.9615 1.7621 0.9868 0.9611 0.9796 0.9794 1.8442 0.9913 1.8363 1.7239 1.0 1.8565 1.6518 0.9731 0.9612 1.7328 0.9616 0.9963 0.9711 0.9755 0.9615 0.9883 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 3 1 9 4 4 8 6 6 6 10 10 11 7 3 3 3 5 5 14 4 4 14 6 6 18 10 10 20 12 12 23 13 2 2 26 1 1 1 3 6 7 7 7 9 9 9 9 9 9 11 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 24 25 25 25 3 21 21 13 17 8 11 11 10 11 12 11 12 12 9 5 14 24 14 24 24 14 16 16 18 27 27 20 21 21 23 24 24 22 26 27 27 105.8262 111.1258 103.3274 159.6042 162.3242 126.5476 100.8736 106.5555 100.9278 154.439 96.2352 97.0656 105.351 96.3334 158.6749 125.903 103.2637 85.5242 107.2235 127.7846 102.9807 115.1825 104.3902 104.2759 106.6763 103.7735 124.9815 124.6783 101.0288 107.5824 103.9133 108.1406 105.5537 160.9486 120.5424 112.2265 107.1349 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 1 7 9 9 13 1 17 1 7 9 9 13 1 17 2 4 10 12 14 21 27 2 4 10 12 14 21 27 25 15 19 22 15 19 25 25 15 19 22 15 19 25 7 10 4 1 6 6 4 7 10 4 1 6 6 4 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 168.8053 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 162.3196 175.6994 177.8264 170.9552 174.7007 165.9708 178.7319 181.5176 189.2037 174.7546 175.3196 192.6243 181.2105 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 2 2 3 3 3 3 21 21 2 21 1 1 1 8 8 11 11 17 17 17 9 9 4 8 6 6 11 11 12 12 6 10 12 6 6 10 10 11 11 3 3 5 5 24 24 3 5 14 6 6 18 18 12 23 1 1 1 1 1 1 1 1 1 1 3 3 3 7 7 7 7 6 6 6 6 6 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 17 17 17 17 22 22 19 19 19 19 25 25 25 25 3 3 13 13 13 15 15 15 15 9 9 9 17 17 11 11 19 19 19 19 19 19 11 11 11 22 22 22 22 22 22 15 15 15 15 15 15 24 24 24 25 25 25 25 24 24 10 20 10 20 26 27 26 27 13 13 5 14 24 14 16 14 16 10 11 12 18 27 9 9 20 21 20 21 20 21 7 7 7 23 24 23 24 23 24 4 16 4 16 4 16 22 22 22 2 26 2 26 13 13 -32.3886 100.3361 78.2688 -149.0065 109.6194 -120.952 -142.4163 -12.9877 87.3346 -29.5462 163.1847 40.0764 -62.2237 -57.2095 -164.771 59.9186 -47.6429 -67.1812 158.8688 39.8156 -143.4661 -9.8648 1.5042 135.1111 -56.5213 63.6658 107.3849 -132.428 -155.008 -34.8209 173.4961 38.9185 -67.4702 -26.1479 -137.4823 75.9864 -35.348 176.1324 64.798 -115.1865 -3.5611 110.2734 -138.1012 -28.4366 83.1888 45.0627 178.187 -57.5364 51.6995 -171.1466 170.8041 -52.042 30.0174 -80.7051 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00032 0.00036 0.00053 0.00063 0.00150 0.00191 0.00212 0.00230 0.00272 0.00308 0.00375 0.00479 0.00579 0.00687 0.00787 0.00822 0.00859 0.00887 0.00957 0.00981 0.01040 0.01084 0.01239 0.01281 0.01350 0.01436 0.01454 0.01497 0.01555 0.01679 0.01715 0.01779 0.01788 0.01905 0.01935 0.01966 0.02181 0.02320 0.02389 0.02439 0.02571 0.02761 0.02848 0.02953 0.03852 0.04295 0.05241 0.05468 0.05825 0.06064 0.06359 0.06619 0.07112 0.07538 0.07791 0.11057 0.11543 0.39664 0.40176 0.41446 0.43605 0.44339 0.45498 0.46492 0.46740 0.47871 0.48431 0.48610 0.49168 0.49326 0.54188 0.54197 0.54212 0.54273 0.54309 Angle between quadratic step and forces= 73.26 degrees. 1 2 3 0.00096030 0.00000176 0.00000000 0.00000188 0.00000044 0.00000044 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 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 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 1.84180 1.84247 3.16050 3.56691 3.59178 3.49007 1.84874 1.81692 3.32992 1.86479 1.81618 1.85111 1.85079 3.48503 1.87336 3.47013 3.25772 1.88966 3.50835 3.12139 1.83890 1.81639 3.27446 1.81708 1.88277 1.83516 1.84341 1.81705 1.86767 1.84702 1.93951 1.80340 2.78562 2.83309 2.20867 1.76058 1.85974 1.76152 2.69547 1.67962 1.69411 1.83872 1.68133 2.76940 2.19742 1.80229 1.49268 1.87140 2.23026 1.79735 2.01031 1.82195 1.81996 1.86185 1.81119 2.18134 2.17605 1.76328 1.87767 1.81363 1.88741 1.84226 2.80908 2.10386 1.95872 1.86986 2.94621 2.83301 3.06653 3.10366 2.98373 3.04910 2.89674 3.11946 3.16808 3.30223 3.05004 3.05990 3.36193 3.16272 -0.56529 1.75120 1.36605 -2.60065 1.91322 -2.11101 -2.48563 -0.22668 1.52428 -0.51568 2.84811 0.69947 -1.08601 -0.99849 -2.87580 1.04578 -0.83153 -1.17253 2.77278 0.69491 -2.50396 -0.17217 0.02625 2.35813 -0.98648 1.11118 1.87422 -2.31130 -2.70540 -0.60774 3.02808 0.67926 -1.17758 -0.45637 -2.39952 1.32621 -0.61694 3.07409 1.13094 -2.01038 -0.06215 1.92463 -2.41032 -0.49631 1.45192 0.78649 3.10995 -1.00420 0.90233 -2.98707 2.98109 -0.90830 0.52390 -1.40857 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00002 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 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0.00029 -0.00002 0.00001 -0.00002 -0.00002 -0.00002 -0.00004 0.00018 -0.00081 0.00037 -0.00087 0.00049 0.00165 0.00012 0.00008 0.00044 -0.00034 0.00026 0.00029 0.00007 -0.00073 -0.00040 0.00135 0.00050 0.00023 -0.00001 -0.00171 -0.00023 -0.00028 0.00004 -0.00005 -0.00015 -0.00068 -0.00133 0.00162 0.00001 -0.00003 -0.00118 -0.00030 0.00005 0.00024 0.00053 0.00067 0.00003 0.00086 0.00028 0.00014 0.00012 -0.00004 -0.00001 0.00014 -0.00034 0.00026 0.00019 0.00002 -0.00012 -0.00040 0.00004 0.00015 0.00210 0.00031 0.00226 -0.00152 -0.00015 -0.00111 0.00026 -0.00042 0.00025 0.00107 -0.00044 -0.00024 -0.00145 -0.00142 -0.00011 -0.00008 -0.00475 -0.00628 -0.00453 0.00774 0.00559 0.00199 0.00404 -0.00054 0.00036 -0.00019 0.00071 -0.00087 0.00003 -0.00046 -0.00201 -0.00201 -0.00057 -0.00000 -0.00001 0.00056 0.00010 0.00067 -0.00000 -0.00011 -0.00207 -0.00218 0.00028 0.00017 -0.00016 0.00092 -0.00073 -0.00206 -0.00059 -0.00389 -0.00242 0.00012 0.00156 -0.00001 -0.00005 -0.00007 -0.00048 0.00023 -0.00036 -0.00001 -0.00000 0.00040 -0.00008 -0.00002 -0.00006 -0.00003 0.00076 -0.00008 -0.00024 0.00088 0.00006 0.00006 -0.00043 -0.00001 -0.00000 0.00029 -0.00002 0.00001 -0.00002 -0.00002 -0.00002 -0.00004 0.00018 -0.00081 0.00037 -0.00087 0.00049 0.00165 0.00012 0.00008 0.00044 -0.00034 0.00026 0.00029 0.00007 -0.00073 -0.00040 0.00135 0.00050 0.00023 -0.00001 -0.00171 -0.00023 -0.00028 0.00004 -0.00005 -0.00015 -0.00068 -0.00133 0.00162 0.00001 -0.00003 -0.00118 -0.00030 0.00005 0.00024 0.00053 0.00067 0.00003 0.00086 0.00029 0.00014 0.00012 -0.00004 -0.00001 0.00014 -0.00034 0.00026 0.00019 0.00002 -0.00012 -0.00040 0.00004 0.00015 0.00210 0.00031 0.00226 -0.00152 -0.00015 -0.00111 0.00026 -0.00042 0.00025 0.00107 -0.00044 -0.00024 -0.00145 -0.00142 -0.00011 -0.00008 -0.00475 -0.00628 -0.00453 0.00774 0.00559 0.00199 0.00404 -0.00054 0.00036 -0.00019 0.00071 -0.00087 0.00003 -0.00046 -0.00201 -0.00201 -0.00057 -0.00000 -0.00001 0.00056 0.00010 0.00067 -0.00000 -0.00011 -0.00207 -0.00218 0.00028 0.00017 -0.00016 0.00092 -0.00073 -0.00206 -0.00059 -0.00389 -0.00242 0.00012 0.00156 1.84179 1.84242 3.16042 3.56643 3.59201 3.48970 1.84873 1.81691 3.33032 1.86471 1.81616 1.85105 1.85077 3.48578 1.87327 3.46989 3.25860 1.88972 3.50841 3.12096 1.83890 1.81638 3.27475 1.81706 1.88278 1.83514 1.84340 1.81703 1.86763 1.84719 1.93870 1.80377 2.78475 2.83358 2.21032 1.76069 1.85982 1.76197 2.69513 1.67988 1.69441 1.83880 1.68061 2.76900 2.19878 1.80279 1.49291 1.87139 2.22855 1.79712 2.01003 1.82199 1.81990 1.86170 1.81051 2.18001 2.17767 1.76329 1.87763 1.81245 1.88711 1.84231 2.80933 2.10439 1.95939 1.86989 2.94707 2.83330 3.06667 3.10378 2.98369 3.04909 2.89687 3.11913 3.16834 3.30241 3.05007 3.05979 3.36152 3.16276 -0.56514 1.75329 1.36636 -2.59839 1.91170 -2.11116 -2.48674 -0.22642 1.52385 -0.51543 2.84918 0.69902 -1.08625 -0.99994 -2.87721 1.04566 -0.83161 -1.17728 2.76651 0.69038 -2.49622 -0.16658 0.02824 2.36217 -0.98702 1.11153 1.87403 -2.31060 -2.70627 -0.60771 3.02761 0.67724 -1.17959 -0.45694 -2.39952 1.32620 -0.61638 3.07419 1.13160 -2.01039 -0.06227 1.92257 -2.41250 -0.49603 1.45209 0.78633 3.11086 -1.00493 0.90027 -2.98766 2.97721 -0.91073 0.52402 -1.40701 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000007 0.007332 0.000961 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.885857e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 611.5026492322 27 27 27 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0262696265 0.000000 0.974640 0.000000 0.974994 1.555266 0.000000 4.539878 4.974150 4.087258 0.000000 3.555569 3.985542 2.584637 3.730857 0.000000 4.195789 3.671835 4.557055 4.967828 6.181622 0.000000 5.606796 5.781212 5.296649 1.846864 5.158133 4.487077 0.000000 6.293391 6.392055 5.912838 2.539400 5.503829 4.931527 0.961079 0.000000 3.931314 3.742926 3.997104 3.253432 5.085579 1.762118 2.779611 3.317045 0.000000 3.353575 3.353337 3.514606 2.983435 4.851150 2.172236 2.968313 3.710657 0.979397 0.000000 5.099016 5.149424 4.902055 2.247889 5.163641 3.517014 0.979563 1.555548 1.844196 2.191945 0.000000 3.575549 3.314414 3.474037 3.220363 4.368267 2.113590 3.007149 3.409939 0.991339 1.567174 2.187959 0.000000 2.834996 3.224089 1.900690 3.183056 0.961471 5.237452 4.517587 4.941824 4.161081 3.911901 4.398690 3.464908 0.000000 3.134083 3.641756 2.341940 2.249583 1.579150 5.163928 3.765912 4.273308 3.840585 3.507602 3.775137 3.317708 0.999963 0.000000 3.945887 4.527173 3.453104 0.978312 3.147947 5.205480 2.794590 3.501212 3.623492 3.153385 3.041602 3.505187 2.641913 1.651771 0.000000 3.478263 4.095794 3.213596 1.541824 3.634755 4.738411 3.027858 3.881674 3.292567 2.607724 3.057191 3.354362 2.981021 2.113764 0.973106 0.000000 4.381233 3.706174 4.861158 5.862295 6.696244 0.986805 5.466248 5.893694 2.718896 3.021853 4.497774 2.916070 5.768480 5.823302 6.017769 5.514278 0.000000 5.312771 4.603097 5.747573 6.489652 7.442689 1.562706 5.857499 6.170759 3.252465 3.732792 4.878675 3.470328 6.528998 6.583282 6.746843 6.294445 0.961191 0.000000 2.651321 3.122562 2.966843 3.178464 4.624077 3.625778 3.985224 4.882096 2.805895 1.836312 3.547450 3.116110 3.780384 3.305666 2.837063 1.927946 4.217605 5.084791 0.000000 3.193027 3.671843 3.677562 3.938956 5.472207 4.051217 4.660338 5.588947 3.481258 2.511155 4.235011 3.934731 4.665507 4.190367 3.594687 2.629911 4.545952 5.400165 0.961555 0.000000 1.672463 2.218569 2.121207 3.637412 4.166224 3.683070 4.595287 5.424655 3.111704 2.250487 4.110348 3.158938 3.329285 3.102637 3.144132 2.370041 4.115014 5.046896 0.996321 1.579885 0.000000 3.516982 3.123936 3.123777 3.945885 3.536065 3.307580 4.112718 4.295534 2.712334 3.115167 3.530316 1.723911 2.796781 3.120425 4.036012 4.146598 3.770723 4.277263 4.186760 5.082338 3.865338 0.000000 3.185409 2.569160 2.965591 4.687702 3.901181 3.163176 4.922750 5.175552 3.064152 3.377023 4.250527 2.172569 3.162892 3.645157 4.658371 4.624321 3.380847 3.929116 4.307868 5.126744 3.818539 0.971125 0.000000 3.175251 3.012281 2.551197 3.559526 2.560953 4.009824 4.138128 4.383312 3.169989 3.337645 3.732463 2.229489 1.856536 2.297969 3.479039 3.702842 4.504959 5.113210 4.033158 4.968278 3.643463 0.975491 1.550066 0.000000 2.849761 1.887529 3.199474 5.901962 5.108164 3.013301 6.202624 6.630583 3.748177 3.801882 5.401270 3.244411 4.342288 4.830468 5.721321 5.378019 2.702121 3.378444 4.358557 4.906417 3.687395 2.854444 1.955595 3.269623 0.000000 3.483421 2.516336 3.870367 6.845467 5.765217 3.752276 7.151958 7.553734 4.670521 4.736595 6.342550 4.175852 5.080280 5.658735 6.633304 6.289279 3.241949 3.783548 5.212777 5.689276 4.487756 3.646582 2.690615 4.048832 0.961541 0.000000 3.326632 2.439443 3.772432 5.895924 5.712985 2.188714 5.948368 6.381804 3.289395 3.428953 5.065179 2.993705 4.866019 5.192531 5.834805 5.415283 1.732768 2.415802 4.229857 4.702083 3.737683 3.072762 2.323355 3.667205 0.988329 1.568862 0.000000 H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8078,-2.0345,1.03;-1.5949,-1.6775,.5794;-.1894,-2.2913,.3213;2.9027,.3592,-.0247;1.653,-2.8787,-1.3936;-1.7838,1.9776,.2849;2.626,2.1131,-.5325;2.8251,2.4989,-1.39;-.0643,1.6929,.0257;.1595,1.1698,.8229;1.6573,2.1904,-.4099;-.1736,1.0286,-.7019;1.1872,-2.1456,-.9812;1.8731,-1.5767,-.5275;2.7786,-.5271,.3706;2.2403,-.3644,1.1647;-2.7553,1.837,.3866;-3.187,2.6019,-.0038;.5908,-.061,2.1156;.4703,.0726,3.0602;.0182,-.8302,1.845;-.522,-.1407,-1.9198;-1.4033,-.4712,-1.6808;.0828,-.8962,-1.7973;-2.8826,-.7358,-.4294;-3.7652,-1.0966,-.5539;-2.9902,.197,-.1209; 0.8822415 0.6277278 0.5185936 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 1.61D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.287430035372 -688.287430035 1 6.860747585370e+02 -2.851196981778e+03 8.653584135995e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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. 8222 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1118952182. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.40D-14 1.19D-09 XBig12= 4.00D+01 1.32D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.40D-14 1.19D-09 XBig12= 1.69D+00 2.18D-01. 81 vectors produced by pass 2 Test12= 1.40D-14 1.19D-09 XBig12= 1.41D-02 1.76D-02. 81 vectors produced by pass 3 Test12= 1.40D-14 1.19D-09 XBig12= 4.28D-05 1.33D-03. 81 vectors produced by pass 4 Test12= 1.40D-14 1.19D-09 XBig12= 5.94D-08 2.78D-05. 52 vectors produced by pass 5 Test12= 1.40D-14 1.19D-09 XBig12= 4.38D-11 4.80D-07. 5 vectors produced by pass 6 Test12= 1.40D-14 1.19D-09 XBig12= 2.41D-14 1.56D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 462 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 80.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 84.886 0.510 80.635 -0.335 1.508 74.554 96.199 0.325 93.947 -0.675 1.721 90.941 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4184.800S Fri Sep 30 02:57:31 2022 -19.14634 -19.13798 -19.13574 -19.13518 -19.12330 -19.12276 -19.11958 -19.11741 -19.11287 -1.04007 -1.03206 -1.02537 -1.02375 -1.01619 -1.01132 -1.00512 -0.99772 -0.99543 -0.56636 -0.55753 -0.55163 -0.54577 -0.53799 -0.53514 -0.53242 -0.52817 -0.52143 -0.45227 -0.44077 -0.42235 -0.41151 -0.40376 -0.39365 -0.38752 -0.38244 -0.36210 -0.34493 -0.33706 -0.33464 -0.33268 -0.32645 -0.32116 -0.31819 -0.31306 -0.30982 -0.00593 0.02058 0.03019 0.03651 0.04516 0.07833 0.08821 0.09675 0.10190 0.10599 0.11359 0.12393 0.13790 0.14401 0.15004 0.15263 0.15768 0.16159 0.16546 0.17541 0.18135 0.19010 0.19703 0.20283 0.20530 0.21808 0.22024 0.22535 0.23182 0.23754 0.24426 0.24681 0.25302 0.25944 0.26244 0.26791 0.27375 0.27533 0.27957 0.28574 0.29104 0.29423 0.30251 0.30977 0.31841 0.34326 0.35824 0.37056 0.41910 0.42638 0.43992 0.45670 0.48509 0.49223 0.50368 0.51324 0.51932 0.53089 0.54046 0.54682 0.55461 0.56694 0.57630 0.57910 0.58952 0.60996 0.62102 0.62955 0.63460 0.65570 0.66461 0.67951 0.90333 0.92388 0.92846 0.94261 0.95939 0.97380 0.98319 0.98786 1.00078 1.00755 1.01683 1.02965 1.03860 1.04421 1.05005 1.05234 1.06354 1.06768 1.07335 1.07558 1.08162 1.09699 1.09826 1.10576 1.12386 1.14640 1.20858 1.22533 1.24190 1.24918 1.26843 1.27396 1.28728 1.30191 1.30994 1.31637 1.32905 1.34197 1.35209 1.37959 1.38509 1.38736 1.39668 1.41801 1.43364 1.45553 1.46731 1.48689 1.49159 1.50003 1.51933 1.54099 1.54973 1.57860 1.58211 1.59313 1.60626 1.61421 1.62493 1.63630 1.68711 1.69949 1.72402 1.73677 1.74598 1.75624 1.76682 1.79229 1.79735 1.81811 1.83326 1.84209 2.01679 2.02087 2.02790 2.03245 2.04910 2.13028 2.17459 2.21852 2.27072 2.27631 2.29690 2.30265 2.32640 2.34212 2.37829 2.40393 2.41845 2.45537 2.47174 2.47840 2.49713 2.51037 2.53123 2.62314 2.64609 2.67531 2.69067 2.69946 2.71284 2.72149 2.73040 2.76027 2.81198 2.82495 2.86064 2.87393 3.05979 3.06358 3.07208 3.08275 3.09865 3.10771 3.12014 3.12624 3.13067 3.13902 3.14841 3.15316 3.16240 3.17748 3.18455 3.19497 3.21564 3.22604 3.28593 3.30762 3.31095 3.31744 3.32143 3.33485 3.34548 3.36622 3.37745 3.67493 3.68085 3.69002 3.71095 3.71955 3.73612 3.75769 3.75981 3.77796 3.89564 3.89926 3.90324 3.91947 3.92173 3.92777 3.93132 3.93625 3.94259 4.96306 4.99030 4.99152 4.99816 5.00538 5.01853 5.02294 5.07084 5.23580 5.35768 5.37577 5.39370 5.41588 5.42057 5.42860 5.44718 5.48170 5.51406 5.63215 5.64174 5.65286 5.65940 5.66855 5.67595 5.68589 5.73819 5.75480 49.85588 49.87195 49.90203 49.90463 49.92261 49.92431 49.93919 49.95259 49.97558 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.627496 0.359036 0.328976 0.374033 0.312248 0.384684 -0.647619 0.269275 -0.779428 0.402777 0.355253 0.401553 -0.765159 0.406804 -0.641640 0.319140 -0.663627 0.276082 -0.760058 0.303804 0.395048 -0.634953 0.313804 0.346108 -0.731269 0.310213 0.392416 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 19 22 25 O O O O O O O O O 0.060515 -0.023092 0.024902 -0.046108 0.051533 -0.002861 -0.061206 0.024958 -0.028641 0.00000 -1.09729830e+00 7.10509510e-03 -3.99494489e-01 8.48863504e+01 5.10492602e-01 8.06346395e+01 -3.35465892e-01 1.50758858e+00 7.45535009e+01 -0.0010 -0.0006 -0.0006 0.6839 3.6856 6.4382 47.3442 51.4709 66.0003 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 47.3433 51.4702 65.9993 72.4927 80.1111 88.1700 98.2181 107.8068 160.4226 162.9350 180.1555 185.7992 198.6806 206.1330 215.1502 233.0984 235.5051 252.2468 261.4401 275.8073 286.2236 292.8571 297.9416 318.5967 322.2742 335.7006 414.0692 446.0638 472.4807 512.3086 541.1991 542.6389 578.6840 583.0083 629.7628 647.0608 675.3135 704.9777 749.1577 760.7214 792.1362 820.8059 840.9452 872.1173 920.4083 1022.6202 1082.9530 1139.3145 1644.0679 1648.2122 1650.9473 1656.6823 1668.2715 1679.9580 1712.5824 1722.5617 1736.9669 3128.2139 3204.2995 3272.5609 3357.7646 3416.8195 3504.0412 3561.5980 3580.9526 3596.2002 3616.5548 3653.0929 3675.6838 3716.1779 3883.0836 3883.3445 3883.9711 3887.2891 3890.4587 4.4451 4.7645 5.4597 6.2362 6.4394 6.7014 6.5310 6.9445 5.0495 4.2644 4.5140 5.1568 5.6778 4.7014 1.4999 2.1251 5.6049 1.5035 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24.2701 -7.5257 11.0578 -298.0317 -306.9952 -215.3297 -21.6599 -28.1673 15.5057 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -688.28743 9.463E-10 1.33E-5 0.2292148 0.25014 -688.03729 -688.0363458 -688.1056681 2.2476036,-0.9565777,-1.291026,2.1428773,-1.1201846,-1.0243714 C01 [X(H18O9)] 1.0232803 -0.2879036 0.4834448 -0.8535037 0.0681219 -0.0247105 0.0639073 -0.871228 0.0698476 -0.0292538 0.0882812 -0.6388472 0.5806841 0.0534593 0.181326 0.0568651 0.31804 0.0763157 0.1505996 0.0628028 0.3184929 0.52466 -0.0301445 -0.1978065 -0.018318 0.3242774 0.0348853 -0.1702018 0.0393764 0.3354903 0.3408307 0.0430754 0.0388366 0.0490843 0.6202976 0.1693511 0.0527574 0.2202773 0.3260479 0.1891133 -0.0465076 0.0249008 0.0075921 0.2968467 0.0140778 -0.0115031 0.0105067 0.3077911 0.9777847 -0.0614731 -0.008724 -0.0852395 0.2361344 -0.0366441 -0.0058426 -0.050405 0.2657162 -0.8087372 0.1312326 0.0977025 0.092753 -0.8808889 -0.0260823 0.0755852 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AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3428,-2.174,-1.0415;1.1545,-2.0437,-.5179;-.3791,-2.2709,-.3933;-2.6921,1.0926,-.1877;-2.4495,-2.3817,1.1499;2.263,1.4281,-.0708;-2.0124,2.7038,.4064;-2.1762,3.1142,1.2599;.5131,1.6009,.0431;.2292,1.1681,-.7884;-1.0501,2.5259,.3624;.3834,.9194,.7512;-1.7756,-1.7901,.803;-2.2486,-1.0537,.3194;-2.77,.2115,-.6056;-2.1425,.24,-1.3488;3.1693,1.039,-.1021;3.7506,1.6571,.3495;-.3963,.1151,-2.1565;-.1655,.2278,-3.0831;-.0689,-.7818,-1.8718;.3106,-.3202,1.9471;1.0925,-.8666,1.7649;-.4574,-.8882,1.7494;2.5525,-1.4899,.6229;3.2968,-2.0718,.8017;2.925,-.6132,.3593; Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3428,-2.174,-1.0415;1.1545,-2.0437,-.5179;-.3791,-2.2709,-.3933;-2.6921,1.0926,-.1877;-2.4495,-2.3817,1.1499;2.263,1.4281,-.0708;-2.0124,2.7038,.4064;-2.1762,3.1142,1.2599;.5131,1.6009,.0431;.2292,1.1681,-.7884;-1.0501,2.5259,.3624;.3834,.9194,.7512;-1.7756,-1.7901,.803;-2.2486,-1.0537,.3194;-2.77,.2115,-.6056;-2.1425,.24,-1.3488;3.1693,1.039,-.1021;3.7506,1.6571,.3495;-.3963,.1151,-2.1565;-.1655,.2278,-3.0831;-.0689,-.7818,-1.8718;.3106,-.3202,1.9471;1.0925,-.8666,1.7649;-.4574,-.8882,1.7494;2.5525,-1.4899,.6229;3.2968,-2.0718,.8017;2.925,-.6132,.3593; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/gas/CON #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 9Agua-solo CONF12 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 611.5026492322 27 27 27 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 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0.961555 0.000000 1.672463 2.218569 2.121207 3.637412 4.166224 3.683070 4.595287 5.424655 3.111704 2.250487 4.110348 3.158938 3.329285 3.102637 3.144132 2.370041 4.115014 5.046896 0.996321 1.579885 0.000000 3.516982 3.123936 3.123777 3.945885 3.536065 3.307580 4.112718 4.295534 2.712334 3.115167 3.530316 1.723911 2.796781 3.120425 4.036012 4.146598 3.770723 4.277263 4.186760 5.082338 3.865338 0.000000 3.185409 2.569160 2.965591 4.687702 3.901181 3.163176 4.922750 5.175552 3.064152 3.377023 4.250527 2.172569 3.162892 3.645157 4.658371 4.624321 3.380847 3.929116 4.307868 5.126744 3.818539 0.971125 0.000000 3.175251 3.012281 2.551197 3.559526 2.560953 4.009824 4.138128 4.383312 3.169989 3.337645 3.732463 2.229489 1.856536 2.297969 3.479039 3.702842 4.504959 5.113210 4.033158 4.968278 3.643463 0.975491 1.550066 0.000000 2.849761 1.887529 3.199474 5.901962 5.108164 3.013301 6.202624 6.630583 3.748177 3.801882 5.401270 3.244411 4.342288 4.830468 5.721321 5.378019 2.702121 3.378444 4.358557 4.906417 3.687395 2.854444 1.955595 3.269623 0.000000 3.483421 2.516336 3.870367 6.845467 5.765217 3.752276 7.151958 7.553734 4.670521 4.736595 6.342550 4.175852 5.080280 5.658735 6.633304 6.289279 3.241949 3.783548 5.212777 5.689276 4.487756 3.646582 2.690615 4.048832 0.961541 0.000000 3.326632 2.439443 3.772432 5.895924 5.712985 2.188714 5.948368 6.381804 3.289395 3.428953 5.065179 2.993705 4.866019 5.192531 5.834805 5.415283 1.732768 2.415802 4.229857 4.702083 3.737683 3.072762 2.323355 3.667205 0.988329 1.568862 0.000000 H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8078,-2.0345,1.03;-1.5949,-1.6775,.5794;-.1894,-2.2913,.3213;2.9027,.3592,-.0247;1.653,-2.8787,-1.3936;-1.7838,1.9776,.2849;2.626,2.1131,-.5325;2.8251,2.4989,-1.39;-.0643,1.6929,.0257;.1595,1.1698,.8229;1.6573,2.1904,-.4099;-.1736,1.0286,-.7019;1.1872,-2.1456,-.9812;1.8731,-1.5767,-.5275;2.7786,-.5271,.3706;2.2403,-.3644,1.1647;-2.7553,1.837,.3866;-3.187,2.6019,-.0038;.5908,-.061,2.1156;.4703,.0726,3.0602;.0182,-.8302,1.845;-.522,-.1407,-1.9198;-1.4033,-.4712,-1.6808;.0828,-.8962,-1.7973;-2.8826,-.7358,-.4294;-3.7652,-1.0966,-.5539;-2.9902,.197,-.1209; 0.8822415 0.6277278 0.5185936 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 1.61D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.287430035369 -688.287430035 1 6.860747541155e+02 -2.851196980364e+03 8.653584166073e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT49S Fri Sep 30 02:57:38 2022 -19.14634 -19.13798 -19.13574 -19.13518 -19.12330 -19.12276 -19.11958 -19.11741 -19.11287 -1.04007 -1.03206 -1.02537 -1.02375 -1.01619 -1.01132 -1.00512 -0.99772 -0.99543 -0.56636 -0.55753 -0.55163 -0.54577 -0.53799 -0.53514 -0.53242 -0.52817 -0.52143 -0.45227 -0.44077 -0.42235 -0.41151 -0.40376 -0.39365 -0.38752 -0.38244 -0.36210 -0.34493 -0.33706 -0.33464 -0.33268 -0.32645 -0.32116 -0.31819 -0.31306 -0.30982 -0.00593 0.02058 0.03019 0.03651 0.04516 0.07833 0.08821 0.09675 0.10190 0.10599 0.11359 0.12393 0.13790 0.14401 0.15004 0.15263 0.15768 0.16159 0.16546 0.17541 0.18135 0.19010 0.19703 0.20283 0.20530 0.21808 0.22024 0.22535 0.23182 0.23754 0.24426 0.24681 0.25302 0.25944 0.26244 0.26791 0.27375 0.27533 0.27957 0.28574 0.29104 0.29423 0.30251 0.30977 0.31841 0.34326 0.35824 0.37056 0.41910 0.42638 0.43992 0.45670 0.48509 0.49223 0.50368 0.51324 0.51932 0.53089 0.54046 0.54682 0.55461 0.56694 0.57630 0.57910 0.58952 0.60996 0.62102 0.62955 0.63460 0.65570 0.66461 0.67951 0.90333 0.92388 0.92846 0.94261 0.95939 0.97380 0.98319 0.98786 1.00078 1.00755 1.01683 1.02965 1.03860 1.04421 1.05005 1.05234 1.06354 1.06768 1.07335 1.07558 1.08162 1.09699 1.09826 1.10576 1.12386 1.14640 1.20858 1.22533 1.24190 1.24918 1.26843 1.27396 1.28728 1.30191 1.30994 1.31637 1.32905 1.34197 1.35209 1.37959 1.38509 1.38736 1.39668 1.41801 1.43364 1.45553 1.46731 1.48689 1.49159 1.50003 1.51933 1.54099 1.54973 1.57860 1.58211 1.59313 1.60626 1.61421 1.62493 1.63630 1.68711 1.69949 1.72402 1.73677 1.74598 1.75624 1.76682 1.79229 1.79735 1.81811 1.83326 1.84209 2.01679 2.02087 2.02790 2.03245 2.04910 2.13028 2.17459 2.21852 2.27072 2.27631 2.29690 2.30265 2.32640 2.34212 2.37829 2.40393 2.41845 2.45537 2.47174 2.47840 2.49713 2.51037 2.53123 2.62314 2.64609 2.67531 2.69067 2.69946 2.71284 2.72149 2.73040 2.76027 2.81198 2.82495 2.86064 2.87393 3.05979 3.06358 3.07208 3.08275 3.09865 3.10771 3.12014 3.12624 3.13067 3.13902 3.14841 3.15316 3.16240 3.17748 3.18455 3.19497 3.21564 3.22604 3.28593 3.30762 3.31095 3.31744 3.32143 3.33485 3.34548 3.36622 3.37745 3.67493 3.68085 3.69002 3.71095 3.71955 3.73612 3.75769 3.75981 3.77796 3.89564 3.89926 3.90324 3.91947 3.92173 3.92777 3.93132 3.93625 3.94259 4.96306 4.99030 4.99152 4.99816 5.00538 5.01853 5.02294 5.07084 5.23580 5.35768 5.37577 5.39370 5.41588 5.42057 5.42860 5.44718 5.48170 5.51406 5.63215 5.64174 5.65286 5.65940 5.66855 5.67595 5.68589 5.73819 5.75480 49.85588 49.87195 49.90203 49.90463 49.92261 49.92431 49.93919 49.95259 49.97558 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.627496 0.359035 0.328976 0.374033 0.312248 0.384684 -0.647619 0.269275 -0.779428 0.402777 0.355253 0.401553 -0.765159 0.406804 -0.641640 0.319140 -0.663627 0.276082 -0.760058 0.303804 0.395048 -0.634953 0.313804 0.346108 -0.731269 0.310212 0.392415 -0.00000 -2.7891 0.0181 -1.0154 2.9682 -54.7736 -55.5236 -57.2400 -3.3802 -1.4392 2.0700 1.0721 0.3222 -1.3943 -3.3802 -1.4392 2.0700 -87.7791 4.7517 35.3320 -4.1880 -0.7373 -38.0515 20.0358 3.7928 -36.1862 -2.6323 -1268.8469 -812.1902 -441.3637 16.1367 -1.6706 -105.7234 24.2701 -7.5257 11.0578 -298.0317 -306.9952 -215.3297 -21.6599 -28.1673 15.5057 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 30-Sep-2022 0 Wavefunction 9Agua-solo CONF12 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.28743 RMSD=1.415e-09 Dipole=1.0232802,-0.2879038,0.4834445 Quadrupole=2.2476026,-0.956577,-1.2910256,2.1428777,-1.1201853,-1.02437 PG=C01 [X(H18O9)] 0 0.342755599 -2.1740019452 -1.0414844747 0 1.1544582371 -2.0437241392 -0.5179482101 0 -0.3790719099 -2.270857322 -0.3932578419 0 -2.6921347276 1.0926486169 -0.187710264 0 -2.4495064516 -2.3817147668 1.1499076162 0 2.2629757149 1.428111282 -0.0708226461 0 -2.0123816865 2.7038057218 0.4064406819 0 -2.1761859906 3.1142230471 1.2599033392 0 0.5130532931 1.6009079304 0.0430801066 0 0.2292335633 1.1680811455 -0.7883798131 0 -1.0501190244 2.5258992602 0.3623633255 0 0.3834310266 0.9193878275 0.7512337525 0 -1.7756301867 -1.790106871 0.8030397093 0 -2.2486277351 -1.0536810926 0.3194317097 0 -2.7700082042 0.2115301738 -0.6056352974 0 -2.1424526267 0.2400429763 -1.3488017958 0 3.1692897703 1.0390069359 -0.1020806487 0 3.7505608172 1.6571182673 0.3495288026 0 -0.3963405555 0.1150758015 -2.1565456791 0 -0.1655056412 0.2278093075 -3.083149783 0 -0.0689458143 -0.7817958258 -1.8717828228 0 0.3106324475 -0.3201820706 1.9470744522 0 1.0924689559 -0.8666377226 1.7648586836 0 -0.4573688328 -0.8882170357 1.7493531374 0 2.5525216181 -1.4899225374 0.6228801393 0 3.2968328786 -2.0718138154 0.8016677695 0 2.9250355046 -0.6132368461 0.3593461961 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3428,-2.174,-1.0415;1.1545,-2.0437,-.5179;-.3791,-2.2709,-.3933;-2.6921,1.0926,-.1877;-2.4495,-2.3817,1.1499;2.263,1.4281,-.0708;-2.0124,2.7038,.4064;-2.1762,3.1142,1.2599;.5131,1.6009,.0431;.2292,1.1681,-.7884;-1.0501,2.5259,.3624;.3834,.9194,.7512;-1.7756,-1.7901,.803;-2.2486,-1.0537,.3194;-2.77,.2115,-.6056;-2.1425,.24,-1.3488;3.1693,1.039,-.1021;3.7506,1.6571,.3495;-.3963,.1151,-2.1565;-.1655,.2278,-3.0831;-.0689,-.7818,-1.8718;.3106,-.3202,1.9471;1.0925,-.8666,1.7649;-.4574,-.8882,1.7494;2.5525,-1.4899,.6229;3.2968,-2.0718,.8017;2.925,-.6132,.3593; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/gas/CON #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=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 9Agua-solo CONF12 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 611.5026492322 27 27 27 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0262696265 0.000000 0.974640 0.000000 0.974994 1.555266 0.000000 4.539878 4.974150 4.087258 0.000000 3.555569 3.985542 2.584637 3.730857 0.000000 4.195789 3.671835 4.557055 4.967828 6.181622 0.000000 5.606796 5.781212 5.296649 1.846864 5.158133 4.487077 0.000000 6.293391 6.392055 5.912838 2.539400 5.503829 4.931527 0.961079 0.000000 3.931314 3.742926 3.997104 3.253432 5.085579 1.762118 2.779611 3.317045 0.000000 3.353575 3.353337 3.514606 2.983435 4.851150 2.172236 2.968313 3.710657 0.979397 0.000000 5.099016 5.149424 4.902055 2.247889 5.163641 3.517014 0.979563 1.555548 1.844196 2.191945 0.000000 3.575549 3.314414 3.474037 3.220363 4.368267 2.113590 3.007149 3.409939 0.991339 1.567174 2.187959 0.000000 2.834996 3.224089 1.900690 3.183056 0.961471 5.237452 4.517587 4.941824 4.161081 3.911901 4.398690 3.464908 0.000000 3.134083 3.641756 2.341940 2.249583 1.579150 5.163928 3.765912 4.273308 3.840585 3.507602 3.775137 3.317708 0.999963 0.000000 3.945887 4.527173 3.453104 0.978312 3.147947 5.205480 2.794590 3.501212 3.623492 3.153385 3.041602 3.505187 2.641913 1.651771 0.000000 3.478263 4.095794 3.213596 1.541824 3.634755 4.738411 3.027858 3.881674 3.292567 2.607724 3.057191 3.354362 2.981021 2.113764 0.973106 0.000000 4.381233 3.706174 4.861158 5.862295 6.696244 0.986805 5.466248 5.893694 2.718896 3.021853 4.497774 2.916070 5.768480 5.823302 6.017769 5.514278 0.000000 5.312771 4.603097 5.747573 6.489652 7.442689 1.562706 5.857499 6.170759 3.252465 3.732792 4.878675 3.470328 6.528998 6.583282 6.746843 6.294445 0.961191 0.000000 2.651321 3.122562 2.966843 3.178464 4.624077 3.625778 3.985224 4.882096 2.805895 1.836312 3.547450 3.116110 3.780384 3.305666 2.837063 1.927946 4.217605 5.084791 0.000000 3.193027 3.671843 3.677562 3.938956 5.472207 4.051217 4.660338 5.588947 3.481258 2.511155 4.235011 3.934731 4.665507 4.190367 3.594687 2.629911 4.545952 5.400165 0.961555 0.000000 1.672463 2.218569 2.121207 3.637412 4.166224 3.683070 4.595287 5.424655 3.111704 2.250487 4.110348 3.158938 3.329285 3.102637 3.144132 2.370041 4.115014 5.046896 0.996321 1.579885 0.000000 3.516982 3.123936 3.123777 3.945885 3.536065 3.307580 4.112718 4.295534 2.712334 3.115167 3.530316 1.723911 2.796781 3.120425 4.036012 4.146598 3.770723 4.277263 4.186760 5.082338 3.865338 0.000000 3.185409 2.569160 2.965591 4.687702 3.901181 3.163176 4.922750 5.175552 3.064152 3.377023 4.250527 2.172569 3.162892 3.645157 4.658371 4.624321 3.380847 3.929116 4.307868 5.126744 3.818539 0.971125 0.000000 3.175251 3.012281 2.551197 3.559526 2.560953 4.009824 4.138128 4.383312 3.169989 3.337645 3.732463 2.229489 1.856536 2.297969 3.479039 3.702842 4.504959 5.113210 4.033158 4.968278 3.643463 0.975491 1.550066 0.000000 2.849761 1.887529 3.199474 5.901962 5.108164 3.013301 6.202624 6.630583 3.748177 3.801882 5.401270 3.244411 4.342288 4.830468 5.721321 5.378019 2.702121 3.378444 4.358557 4.906417 3.687395 2.854444 1.955595 3.269623 0.000000 3.483421 2.516336 3.870367 6.845467 5.765217 3.752276 7.151958 7.553734 4.670521 4.736595 6.342550 4.175852 5.080280 5.658735 6.633304 6.289279 3.241949 3.783548 5.212777 5.689276 4.487756 3.646582 2.690615 4.048832 0.961541 0.000000 3.326632 2.439443 3.772432 5.895924 5.712985 2.188714 5.948368 6.381804 3.289395 3.428953 5.065179 2.993705 4.866019 5.192531 5.834805 5.415283 1.732768 2.415802 4.229857 4.702083 3.737683 3.072762 2.323355 3.667205 0.988329 1.568862 0.000000 H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8078,-2.0345,1.03;-1.5949,-1.6775,.5794;-.1894,-2.2913,.3213;2.9027,.3592,-.0247;1.653,-2.8787,-1.3936;-1.7838,1.9776,.2849;2.626,2.1131,-.5325;2.8251,2.4989,-1.39;-.0643,1.6929,.0257;.1595,1.1698,.8229;1.6573,2.1904,-.4099;-.1736,1.0286,-.7019;1.1872,-2.1456,-.9812;1.8731,-1.5767,-.5275;2.7786,-.5271,.3706;2.2403,-.3644,1.1647;-2.7553,1.837,.3866;-3.187,2.6019,-.0038;.5908,-.061,2.1156;.4703,.0726,3.0602;.0182,-.8302,1.845;-.522,-.1407,-1.9198;-1.4033,-.4712,-1.6808;.0828,-.8962,-1.7973;-2.8826,-.7358,-.4294;-3.7652,-1.0966,-.5539;-2.9902,.197,-.1209; 0.8822415 0.6277278 0.5185936 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 1.61D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.287430035368 -688.287430035 1 6.860747541155e+02 -2.851196980364e+03 8.653584166073e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.5168 164.94 0.0262 0.000 44 46 0.67394 45 46 0.17314 -688.011191506 2 Singlet-A 7.5431 164.37 0.0161 0.000 44 46 -0.17710 45 46 0.64765 45 47 -0.18407 3 Singlet-A 7.7085 160.84 0.0951 0.000 41 46 0.13569 42 46 0.32875 43 46 0.58294 4 Singlet-A 7.7469 160.04 0.0262 0.000 41 46 -0.19496 42 46 0.59672 43 46 -0.26760 5 Singlet-A 7.8490 157.96 0.0605 0.000 40 46 -0.29916 40 47 -0.14863 41 46 0.52212 43 46 -0.18724 43 47 0.12262 6 Singlet-A 7.9592 155.78 0.0075 0.000 39 46 0.12688 40 46 0.55596 41 46 0.29472 41 47 -0.16133 7 Singlet-A 8.0468 154.08 0.0159 0.000 37 46 -0.12226 39 46 0.60840 39 47 -0.16794 39 48 0.19326 40 46 -0.13034 8 Singlet-A 8.1070 152.93 0.0813 0.000 38 46 0.62900 38 47 -0.14001 38 48 -0.10790 38 49 0.12661 9 Singlet-A 8.1965 151.27 0.0928 0.000 37 46 0.60868 37 47 0.21041 39 46 0.12758 44 47 0.10726 10 Singlet-A 8.2813 149.72 0.0061 0.000 41 46 0.14283 43 46 -0.12553 43 49 -0.15170 43 50 0.10234 45 46 0.20647 45 47 0.51354 45 49 0.22612 45 50 -0.12844 11 Singlet-A 8.3396 148.67 0.0069 0.000 37 46 -0.10450 44 47 0.68341 12 Singlet-A 8.4219 147.22 0.0391 0.000 41 46 -0.13426 43 46 0.15136 43 47 0.31177 43 49 0.15128 45 47 0.38326 45 48 -0.29170 45 49 -0.17049 45 50 0.14789 13 Singlet-A 8.4950 145.95 0.0026 0.000 42 47 0.20513 43 47 0.24990 43 48 0.17973 45 48 0.52807 45 49 -0.18800 14 Singlet-A 8.5465 145.07 0.0011 0.000 42 47 0.51579 43 47 0.14567 43 49 -0.11017 44 48 -0.28750 45 47 -0.12454 45 48 -0.19223 45 49 0.15996 15 Singlet-A 8.5714 144.65 0.0028 0.000 42 47 0.20936 43 47 0.15822 44 48 0.60308 45 49 0.12298 16 Singlet-A 8.6093 144.01 0.0037 0.000 40 46 0.13546 41 47 0.28617 42 47 -0.30832 43 47 0.39916 44 48 -0.11238 45 49 0.26202 17 Singlet-A 8.7034 142.45 0.0035 0.000 40 46 -0.14849 40 47 0.18382 40 50 -0.11597 41 47 -0.31463 41 48 0.10932 41 50 0.12816 43 47 0.12915 43 48 0.18825 43 49 0.17125 45 49 0.36584 18 Singlet-A 8.7177 142.22 0.0122 0.000 36 46 0.15543 39 46 0.14502 39 47 0.18974 39 48 -0.16357 41 47 0.10193 42 48 0.45925 43 48 0.21154 43 49 -0.10357 44 49 0.20927 45 48 -0.10541 19 Singlet-A 8.7563 141.59 0.0096 0.000 36 46 -0.12634 39 46 0.20142 39 47 0.34693 39 48 -0.30690 39 50 0.13571 41 47 -0.11332 42 48 -0.11289 43 47 0.11683 43 48 -0.25850 43 49 -0.12696 44 49 -0.13765 45 49 -0.14381 20 Singlet-A 8.7656 141.44 0.0053 0.000 38 46 -0.11748 38 47 -0.12096 38 48 -0.12722 38 49 0.15736 39 47 0.10500 40 47 0.19123 40 50 -0.11315 41 46 0.11569 41 47 0.31100 41 48 0.24236 42 48 -0.16675 43 48 0.28246 44 49 -0.12886 45 49 -0.12087 PT3513.900S Fri Sep 30 03:04:58 2022 -19.14634 -19.13798 -19.13574 -19.13518 -19.12330 -19.12276 -19.11958 -19.11741 -19.11287 -1.04007 -1.03206 -1.02537 -1.02375 -1.01619 -1.01132 -1.00512 -0.99772 -0.99543 -0.56636 -0.55753 -0.55163 -0.54577 -0.53799 -0.53514 -0.53242 -0.52817 -0.52143 -0.45227 -0.44077 -0.42235 -0.41151 -0.40376 -0.39365 -0.38752 -0.38244 -0.36210 -0.34493 -0.33706 -0.33464 -0.33268 -0.32645 -0.32116 -0.31819 -0.31306 -0.30982 -0.00593 0.02058 0.03019 0.03651 0.04516 0.07833 0.08821 0.09675 0.10190 0.10599 0.11359 0.12393 0.13790 0.14401 0.15004 0.15263 0.15768 0.16159 0.16546 0.17541 0.18135 0.19010 0.19703 0.20283 0.20530 0.21808 0.22024 0.22535 0.23182 0.23754 0.24426 0.24681 0.25302 0.25944 0.26244 0.26791 0.27375 0.27533 0.27957 0.28574 0.29104 0.29423 0.30251 0.30977 0.31841 0.34326 0.35824 0.37056 0.41910 0.42638 0.43992 0.45670 0.48509 0.49223 0.50368 0.51324 0.51932 0.53089 0.54046 0.54682 0.55461 0.56694 0.57630 0.57910 0.58952 0.60996 0.62102 0.62955 0.63460 0.65570 0.66461 0.67951 0.90333 0.92388 0.92846 0.94261 0.95939 0.97380 0.98319 0.98786 1.00078 1.00755 1.01683 1.02965 1.03860 1.04421 1.05005 1.05234 1.06354 1.06768 1.07335 1.07558 1.08162 1.09699 1.09826 1.10576 1.12386 1.14640 1.20858 1.22533 1.24190 1.24918 1.26843 1.27396 1.28728 1.30191 1.30994 1.31637 1.32905 1.34197 1.35209 1.37959 1.38509 1.38736 1.39668 1.41801 1.43364 1.45553 1.46731 1.48689 1.49159 1.50003 1.51933 1.54099 1.54973 1.57860 1.58211 1.59313 1.60626 1.61421 1.62493 1.63630 1.68711 1.69949 1.72402 1.73677 1.74598 1.75624 1.76682 1.79229 1.79735 1.81811 1.83326 1.84209 2.01679 2.02087 2.02790 2.03245 2.04910 2.13028 2.17459 2.21852 2.27072 2.27631 2.29690 2.30265 2.32640 2.34212 2.37829 2.40393 2.41845 2.45537 2.47174 2.47840 2.49713 2.51037 2.53123 2.62314 2.64609 2.67531 2.69067 2.69946 2.71284 2.72149 2.73040 2.76027 2.81198 2.82495 2.86064 2.87393 3.05979 3.06358 3.07208 3.08275 3.09865 3.10771 3.12014 3.12624 3.13067 3.13902 3.14841 3.15316 3.16240 3.17748 3.18455 3.19497 3.21564 3.22604 3.28593 3.30762 3.31095 3.31744 3.32143 3.33485 3.34548 3.36622 3.37745 3.67493 3.68085 3.69002 3.71095 3.71955 3.73612 3.75769 3.75981 3.77796 3.89564 3.89926 3.90324 3.91947 3.92173 3.92777 3.93132 3.93625 3.94259 4.96306 4.99030 4.99152 4.99816 5.00538 5.01853 5.02294 5.07084 5.23580 5.35768 5.37577 5.39370 5.41588 5.42057 5.42860 5.44718 5.48170 5.51406 5.63215 5.64174 5.65286 5.65940 5.66855 5.67595 5.68589 5.73819 5.75480 49.85588 49.87195 49.90203 49.90463 49.92261 49.92431 49.93919 49.95259 49.97558 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.627496 0.359035 0.328976 0.374033 0.312248 0.384684 -0.647619 0.269275 -0.779428 0.402777 0.355253 0.401553 -0.765159 0.406804 -0.641640 0.319140 -0.663627 0.276082 -0.760058 0.303804 0.395048 -0.634953 0.313804 0.346108 -0.731269 0.310212 0.392415 -0.00000 -2.7891 0.0181 -1.0154 2.9682 -54.7736 -55.5236 -57.2400 -3.3802 -1.4392 2.0700 1.0721 0.3222 -1.3943 -3.3802 -1.4392 2.0700 -87.7791 4.7517 35.3320 -4.1880 -0.7373 -38.0515 20.0358 3.7928 -36.1862 -2.6323 -1268.8469 -812.1902 -441.3637 16.1367 -1.6706 -105.7234 24.2701 -7.5257 11.0578 -298.0317 -306.9952 -215.3297 -21.6599 -28.1673 15.5057 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 30-Sep-2022 0 Electronic spectrum 9Agua-solo CONF12 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.28743 RMSD=1.415e-09 PG=C01 [X(H18O9)] 0 0.342755599 -2.1740019452 -1.0414844747 0 1.1544582371 -2.0437241392 -0.5179482101 0 -0.3790719099 -2.270857322 -0.3932578419 0 -2.6921347276 1.0926486169 -0.187710264 0 -2.4495064516 -2.3817147668 1.1499076162 0 2.2629757149 1.428111282 -0.0708226461 0 -2.0123816865 2.7038057218 0.4064406819 0 -2.1761859906 3.1142230471 1.2599033392 0 0.5130532931 1.6009079304 0.0430801066 0 0.2292335633 1.1680811455 -0.7883798131 0 -1.0501190244 2.5258992602 0.3623633255 0 0.3834310266 0.9193878275 0.7512337525 0 -1.7756301867 -1.790106871 0.8030397093 0 -2.2486277351 -1.0536810926 0.3194317097 0 -2.7700082042 0.2115301738 -0.6056352974 0 -2.1424526267 0.2400429763 -1.3488017958 0 3.1692897703 1.0390069359 -0.1020806487 0 3.7505608172 1.6571182673 0.3495288026 0 -0.3963405555 0.1150758015 -2.1565456791 0 -0.1655056412 0.2278093075 -3.083149783 0 -0.0689458143 -0.7817958258 -1.8717828228 0 0.3106324475 -0.3201820706 1.9470744522 0 1.0924689559 -0.8666377226 1.7648586836 0 -0.4573688328 -0.8882170357 1.7493531374 0 2.5525216181 -1.4899225374 0.6228801393 0 3.2968328786 -2.0718138154 0.8016677695 0 2.9250355046 -0.6132368461 0.3593461961 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3428,-2.174,-1.0415;1.1545,-2.0437,-.5179;-.3791,-2.2709,-.3933;-2.6921,1.0926,-.1877;-2.4495,-2.3817,1.1499;2.263,1.4281,-.0708;-2.0124,2.7038,.4064;-2.1762,3.1142,1.2599;.5131,1.6009,.0431;.2292,1.1681,-.7884;-1.0501,2.5259,.3624;.3834,.9194,.7512;-1.7756,-1.7901,.803;-2.2486,-1.0537,.3194;-2.77,.2115,-.6056;-2.1425,.24,-1.3488;3.1693,1.039,-.1021;3.7506,1.6571,.3495;-.3963,.1151,-2.1565;-.1655,.2278,-3.0831;-.0689,-.7818,-1.8718;.3106,-.3202,1.9471;1.0925,-.8666,1.7649;-.4574,-.8882,1.7494;2.5525,-1.4899,.6229;3.2968,-2.0718,.8017;2.925,-.6132,.3593; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/gas/CON #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 9Agua-solo CONF12 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 567 A 513 A 513 720 567 45 45 611.5026492322 27 27 27 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0262696265 0.000000 0.974640 0.000000 0.974994 1.555266 0.000000 4.539878 4.974150 4.087258 0.000000 3.555569 3.985542 2.584637 3.730857 0.000000 4.195789 3.671835 4.557055 4.967828 6.181622 0.000000 5.606796 5.781212 5.296649 1.846864 5.158133 4.487077 0.000000 6.293391 6.392055 5.912838 2.539400 5.503829 4.931527 0.961079 0.000000 3.931314 3.742926 3.997104 3.253432 5.085579 1.762118 2.779611 3.317045 0.000000 3.353575 3.353337 3.514606 2.983435 4.851150 2.172236 2.968313 3.710657 0.979397 0.000000 5.099016 5.149424 4.902055 2.247889 5.163641 3.517014 0.979563 1.555548 1.844196 2.191945 0.000000 3.575549 3.314414 3.474037 3.220363 4.368267 2.113590 3.007149 3.409939 0.991339 1.567174 2.187959 0.000000 2.834996 3.224089 1.900690 3.183056 0.961471 5.237452 4.517587 4.941824 4.161081 3.911901 4.398690 3.464908 0.000000 3.134083 3.641756 2.341940 2.249583 1.579150 5.163928 3.765912 4.273308 3.840585 3.507602 3.775137 3.317708 0.999963 0.000000 3.945887 4.527173 3.453104 0.978312 3.147947 5.205480 2.794590 3.501212 3.623492 3.153385 3.041602 3.505187 2.641913 1.651771 0.000000 3.478263 4.095794 3.213596 1.541824 3.634755 4.738411 3.027858 3.881674 3.292567 2.607724 3.057191 3.354362 2.981021 2.113764 0.973106 0.000000 4.381233 3.706174 4.861158 5.862295 6.696244 0.986805 5.466248 5.893694 2.718896 3.021853 4.497774 2.916070 5.768480 5.823302 6.017769 5.514278 0.000000 5.312771 4.603097 5.747573 6.489652 7.442689 1.562706 5.857499 6.170759 3.252465 3.732792 4.878675 3.470328 6.528998 6.583282 6.746843 6.294445 0.961191 0.000000 2.651321 3.122562 2.966843 3.178464 4.624077 3.625778 3.985224 4.882096 2.805895 1.836312 3.547450 3.116110 3.780384 3.305666 2.837063 1.927946 4.217605 5.084791 0.000000 3.193027 3.671843 3.677562 3.938956 5.472207 4.051217 4.660338 5.588947 3.481258 2.511155 4.235011 3.934731 4.665507 4.190367 3.594687 2.629911 4.545952 5.400165 0.961555 0.000000 1.672463 2.218569 2.121207 3.637412 4.166224 3.683070 4.595287 5.424655 3.111704 2.250487 4.110348 3.158938 3.329285 3.102637 3.144132 2.370041 4.115014 5.046896 0.996321 1.579885 0.000000 3.516982 3.123936 3.123777 3.945885 3.536065 3.307580 4.112718 4.295534 2.712334 3.115167 3.530316 1.723911 2.796781 3.120425 4.036012 4.146598 3.770723 4.277263 4.186760 5.082338 3.865338 0.000000 3.185409 2.569160 2.965591 4.687702 3.901181 3.163176 4.922750 5.175552 3.064152 3.377023 4.250527 2.172569 3.162892 3.645157 4.658371 4.624321 3.380847 3.929116 4.307868 5.126744 3.818539 0.971125 0.000000 3.175251 3.012281 2.551197 3.559526 2.560953 4.009824 4.138128 4.383312 3.169989 3.337645 3.732463 2.229489 1.856536 2.297969 3.479039 3.702842 4.504959 5.113210 4.033158 4.968278 3.643463 0.975491 1.550066 0.000000 2.849761 1.887529 3.199474 5.901962 5.108164 3.013301 6.202624 6.630583 3.748177 3.801882 5.401270 3.244411 4.342288 4.830468 5.721321 5.378019 2.702121 3.378444 4.358557 4.906417 3.687395 2.854444 1.955595 3.269623 0.000000 3.483421 2.516336 3.870367 6.845467 5.765217 3.752276 7.151958 7.553734 4.670521 4.736595 6.342550 4.175852 5.080280 5.658735 6.633304 6.289279 3.241949 3.783548 5.212777 5.689276 4.487756 3.646582 2.690615 4.048832 0.961541 0.000000 3.326632 2.439443 3.772432 5.895924 5.712985 2.188714 5.948368 6.381804 3.289395 3.428953 5.065179 2.993705 4.866019 5.192531 5.834805 5.415283 1.732768 2.415802 4.229857 4.702083 3.737683 3.072762 2.323355 3.667205 0.988329 1.568862 0.000000 H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8078,-2.0345,1.03;-1.5949,-1.6775,.5794;-.1894,-2.2913,.3213;2.9027,.3592,-.0247;1.653,-2.8787,-1.3936;-1.7838,1.9776,.2849;2.626,2.1131,-.5325;2.8251,2.4989,-1.39;-.0643,1.6929,.0257;.1595,1.1698,.8229;1.6573,2.1904,-.4099;-.1736,1.0286,-.7019;1.1872,-2.1456,-.9812;1.8731,-1.5767,-.5275;2.7786,-.5271,.3706;2.2403,-.3644,1.1647;-2.7553,1.837,.3866;-3.187,2.6019,-.0038;.5908,-.061,2.1156;.4703,.0726,3.0602;.0182,-.8302,1.845;-.522,-.1407,-1.9198;-1.4033,-.4712,-1.6808;.0828,-.8962,-1.7973;-2.8826,-.7358,-.4294;-3.7652,-1.0966,-.5539;-2.9902,.197,-.1209; 0.8822415 0.6277278 0.5185936 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 513 RedAO= T EigKep= 9.45D-05 NBF= 513 NBsUse= 513 1.00D-06 EigRej= -1.00D+00 NBFU= 513 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 567 567 567 567 567 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.294787014958 -688.314878508736 -0.020091493778 -688.315009413836 -0.000130905101 -688.315091787434 -0.000082373598 -688.315106297020 -0.000014509586 -688.315106729759 -0.000000432739 -688.315106788671 -0.000000058912 -688.315106796072 -0.000000007401 -688.315106796132 -0.000000000060 -688.315106796 9 6.859985869991e+02 -2.851314650011e+03 8.655245766099e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323967576 LenY= 11323645520 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1199.300S Fri Sep 30 03:07:28 2022 -19.14427 -19.13632 -19.13399 -19.13388 -19.12278 -19.12088 -19.11867 -19.11612 -19.11258 -1.03732 -1.02957 -1.02281 -1.02117 -1.01384 -1.00887 -1.00289 -0.99500 -0.99345 -0.56341 -0.55490 -0.54893 -0.54310 -0.53577 -0.53243 -0.53009 -0.52568 -0.51984 -0.45105 -0.43963 -0.42103 -0.41121 -0.40281 -0.39285 -0.38717 -0.38218 -0.36195 -0.34366 -0.33591 -0.33344 -0.33163 -0.32559 -0.32054 -0.31770 -0.31231 -0.31010 -0.00607 0.01980 0.02924 0.03548 0.04439 0.07807 0.08741 0.09577 0.10122 0.10632 0.11352 0.12383 0.13709 0.14293 0.14956 0.15207 0.15618 0.16039 0.16468 0.17378 0.17966 0.18751 0.19561 0.20071 0.20155 0.21438 0.21596 0.22244 0.22897 0.23415 0.23993 0.24374 0.24902 0.25699 0.25911 0.26512 0.26911 0.27165 0.27694 0.28433 0.28825 0.29054 0.29504 0.30226 0.31323 0.33424 0.35131 0.35524 0.39545 0.40968 0.42675 0.43946 0.45841 0.46705 0.47960 0.48374 0.49042 0.49641 0.51014 0.51350 0.51806 0.52519 0.53240 0.53803 0.54657 0.55468 0.56114 0.56282 0.58369 0.59911 0.61482 0.62495 0.64253 0.64420 0.65017 0.65721 0.68133 0.68457 0.69641 0.70035 0.70231 0.71451 0.72514 0.73483 0.74274 0.76548 0.77143 0.79155 0.79911 0.80471 0.81601 0.82477 0.83199 0.84609 0.84792 0.85363 0.86718 0.87477 0.88060 0.89184 0.89796 0.91455 0.91641 0.91908 0.93035 0.93738 0.94923 0.95014 0.95890 0.96585 0.97352 0.97719 0.99087 0.99687 1.00710 1.01252 1.02151 1.02315 1.03412 1.03905 1.04273 1.06015 1.07292 1.07353 1.08288 1.09119 1.09493 1.10535 1.11251 1.11942 1.12608 1.13036 1.13973 1.15527 1.16911 1.17277 1.18145 1.19554 1.19854 1.21485 1.22087 1.23274 1.24548 1.24939 1.25984 1.26916 1.29108 1.29750 1.29893 1.31226 1.31987 1.33386 1.33431 1.34804 1.35290 1.36775 1.37297 1.38539 1.40833 1.41071 1.43251 1.43474 1.44964 1.47139 1.48713 1.49916 1.51181 1.51905 1.53541 1.53904 1.54506 1.55540 1.56324 1.56983 1.58316 1.61861 1.62328 1.66020 1.68513 1.69292 1.70257 1.72282 1.75612 1.77885 1.79853 1.80614 1.84027 1.87684 1.88809 1.90753 1.93274 1.97607 1.99670 2.02602 2.04294 2.07487 2.10765 2.13942 2.15326 2.18304 2.18684 2.20961 2.22984 2.24628 2.29675 2.31726 2.34068 2.67054 2.68415 2.69106 2.70997 2.72412 2.74249 2.75497 2.78212 2.81558 2.83213 2.84008 2.87189 2.87284 2.90419 2.94650 2.96627 3.01575 3.05652 3.11739 3.13439 3.15158 3.16302 3.18057 3.18765 3.21186 3.22228 3.23151 3.25005 3.26710 3.27189 3.28514 3.30236 3.32765 3.33054 3.34933 3.35015 3.35967 3.38437 3.38828 3.40790 3.41697 3.42046 3.42944 3.43507 3.44761 3.45191 3.45549 3.46185 3.47162 3.47889 3.48714 3.49540 3.50000 3.50523 3.51024 3.51992 3.53987 3.55708 3.56433 3.58269 3.58698 3.59809 3.77054 3.81086 3.81527 3.83095 3.83478 3.84151 3.85683 3.91852 3.94955 3.98553 4.00588 4.01499 4.02358 4.02870 4.04438 4.10176 4.12128 4.14583 4.15685 4.16025 4.18207 4.18629 4.20483 4.21483 4.22771 4.26364 4.28718 4.29638 4.32558 4.34333 4.34926 4.36097 4.37730 4.38320 4.39170 4.39687 4.40874 4.61303 4.62887 4.63110 4.65306 4.65774 4.65992 4.70586 4.77146 4.77395 4.81419 4.81875 4.82931 4.86304 4.87382 4.88694 4.88853 4.90676 4.91034 5.03986 5.06766 5.07870 5.09048 5.10504 5.11735 5.12342 5.12958 5.14336 5.14738 5.16577 5.16893 5.18090 5.19973 5.22534 5.24824 5.25821 5.26678 5.27143 5.28002 5.28554 5.29997 5.31433 5.32440 5.32915 5.34129 5.34925 5.36973 5.38008 5.38809 5.39074 5.40090 5.40542 5.41039 5.42391 5.43585 5.44043 5.44347 5.44803 5.47386 5.49303 5.49761 5.51597 5.52730 5.53618 5.54214 5.56434 5.57162 5.58258 5.58884 5.59249 5.59653 5.60787 5.61792 5.62813 5.65150 5.65899 5.66432 5.69905 5.73555 5.75311 5.75859 5.76564 5.78285 5.78485 5.79854 5.81392 5.84328 5.86743 5.89204 5.93792 5.94580 6.90938 6.91514 6.93067 6.95775 6.96784 6.99613 7.00138 7.01580 7.02590 7.02977 7.03668 7.04417 7.05590 7.06456 7.09591 7.11781 7.12277 7.17232 14.35073 14.35450 14.35653 14.35841 14.36415 14.38753 14.39470 14.39833 14.40720 14.40990 14.41802 14.42219 14.42305 14.42837 14.43475 14.43896 14.44481 14.45091 14.46425 14.46695 14.47137 14.47738 14.48052 14.49036 14.49439 14.50086 14.52129 14.65842 14.66675 14.67063 14.67113 14.68086 14.69105 14.69664 14.71108 14.79809 15.04029 15.04405 15.04734 15.05504 15.05900 15.07320 15.07570 15.09235 15.09429 49.99474 49.99937 50.01073 50.02905 50.03797 50.05380 50.05783 50.09192 50.09653 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.670404 0.357968 0.322326 0.382737 0.265560 0.429423 -0.633901 0.228782 -0.823683 0.383713 0.379179 0.468032 -0.737206 0.477380 -0.682027 0.306357 -0.673466 0.233156 -0.724767 0.263311 0.452029 -0.622177 0.281757 0.324952 -0.668944 0.254915 0.424997 -0.00000 -2.6121 0.0186 -0.9020 2.7635 -54.0800 -55.2139 -56.8106 -3.1963 -1.4729 2.0080 1.2881 0.1543 -1.4424 -3.1963 -1.4729 2.0080 -83.4020 3.9676 34.3071 -3.8281 -0.3306 -36.2759 19.2622 3.7491 -34.6302 -2.3896 -1256.2525 -811.6163 -439.0123 16.6957 -2.7501 -102.5322 23.5410 -7.8110 9.8328 -296.3014 -305.8965 -214.1165 -20.1767 -27.7280 15.1069 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 30-Sep-2022 0 Single Point 9Agua-solo CONF12 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3151068 RMSD=8.601e-09 Dipole=0.960189,-0.2686674,0.433586 Quadrupole=2.3209978,-0.9940414,-1.3269565,1.9492439,-1.126241,-0.9896425 PG=C01 [X(H18O9)] 0 0.342755599 -2.1740019452 -1.0414844747 0 1.1544582371 -2.0437241392 -0.5179482101 0 -0.3790719099 -2.270857322 -0.3932578419 0 -2.6921347276 1.0926486169 -0.187710264 0 -2.4495064516 -2.3817147668 1.1499076162 0 2.2629757149 1.428111282 -0.0708226461 0 -2.0123816865 2.7038057218 0.4064406819 0 -2.1761859906 3.1142230471 1.2599033392 0 0.5130532931 1.6009079304 0.0430801066 0 0.2292335633 1.1680811455 -0.7883798131 0 -1.0501190244 2.5258992602 0.3623633255 0 0.3834310266 0.9193878275 0.7512337525 0 -1.7756301867 -1.790106871 0.8030397093 0 -2.2486277351 -1.0536810926 0.3194317097 0 -2.7700082042 0.2115301738 -0.6056352974 0 -2.1424526267 0.2400429763 -1.3488017958 0 3.1692897703 1.0390069359 -0.1020806487 0 3.7505608172 1.6571182673 0.3495288026 0 -0.3963405555 0.1150758015 -2.1565456791 0 -0.1655056412 0.2278093075 -3.083149783 0 -0.0689458143 -0.7817958258 -1.8717828228 0 0.3106324475 -0.3201820706 1.9470744522 0 1.0924689559 -0.8666377226 1.7648586836 0 -0.4573688328 -0.8882170357 1.7493531374 0 2.5525216181 -1.4899225374 0.6228801393 0 3.2968328786 -2.0718138154 0.8016677695 0 2.9250355046 -0.6132368461 0.3593461961