Gaussian 16 GINC-DEPAZ04 LAMSABHI Optimization basicity/ CONF1 water EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 45 45 312 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(H19O9)] C1[X(H19O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 143.9946 1 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3134,-1.2746,-.5512;-2.5058,-.3674,-.2287;-3.1523,-1.7454,-.5469;2.0901,1.1004,.6222;1.0258,-1.9084,-.0685;-1.0646,-1.7859,.5202;-2.4224,1.2921,.3649;-1.7736,1.6669,-.2588;1.2913,1.7436,.7807;.6361,1.2809,1.4371;-3.2015,1.8544,.3067;.7705,1.8372,-.0919;1.6914,-1.7401,-.7749;2.0656,-2.5987,-.9982;3.1903,.1434,.3857;2.735,-.6154,-.0538;-.2636,-1.8973,1.0848;-.3998,-2.71,1.5827;-.4065,.5938,2.2584;-1.2228,.9011,1.8239;-.3317,-.343,1.9736;-.2579,-.5161,-2.4122;-1.0458,-.8589,-1.9578;.4817,-.9734,-1.9705;-.2051,1.874,-1.2816;-.0534,2.5671,-1.9331;-.1891,1.0051,-1.771;3.4744,-.1942,1.2412; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228842/Gau-31861.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228842/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicity/w #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization basicity/ CONF1 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 4 4 5 5 6 7 7 8 9 9 10 12 13 13 15 15 17 17 19 19 22 22 22 25 25 2 3 6 7 9 15 13 17 17 8 11 25 10 12 19 25 14 16 16 28 18 21 20 21 23 24 27 26 27 0.9818 0.962 1.723 1.7645 1.0377 1.4772 0.9851 1.7299 0.9863 0.9749 0.9626 1.8839 1.0365 1.0205 1.4946 1.539 0.9628 1.6953 0.9881 0.9626 0.9629 1.7917 0.9745 0.982 0.972 0.9753 1.6523 0.9633 0.9974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 2 2 3 2 2 8 7 4 4 10 5 5 14 4 4 16 5 5 5 6 6 18 10 10 20 23 23 24 8 8 8 12 12 26 1 1 1 7 7 7 8 9 9 9 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 22 22 22 25 25 25 25 25 25 3 6 6 8 11 11 25 10 12 12 14 16 16 16 28 28 6 18 21 18 21 21 20 21 21 24 27 27 12 26 27 26 27 27 106.2546 102.2364 118.9468 100.2435 119.3949 105.9777 160.6738 107.8561 108.6087 105.0595 106.051 102.9636 116.8094 103.037 107.7477 105.1894 102.9683 116.411 111.3879 106.0459 98.9244 118.0524 101.2051 103.0667 103.6053 103.7453 100.1941 102.9631 96.0559 125.2738 100.6012 116.1146 110.38 107.0054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 1 9 13 1 9 9 13 17 22 1 9 13 1 9 9 13 17 22 2 4 5 6 10 12 16 21 27 2 4 5 6 10 12 16 21 27 7 15 17 17 19 25 15 19 25 7 15 17 17 19 25 15 19 25 15 1 4 12 5 5 7 2 2 15 1 4 12 5 5 7 2 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 166.0214 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.8267 172.4433 167.9922 177.6775 176.5595 169.2568 169.7763 173.2348 179.1106 180.2442 171.4676 180.6533 185.7038 171.2546 180.929 188.3247 177.1578 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 3 3 6 6 2 2 2 3 3 3 10 10 12 12 4 4 12 12 4 4 4 10 10 10 5 5 14 14 14 14 14 16 16 16 2 11 7 7 7 5 5 6 6 18 18 23 23 23 24 24 24 1 1 1 1 1 1 1 1 1 1 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 7 7 8 8 8 17 17 17 17 17 17 22 22 22 22 22 22 7 7 7 7 17 17 17 17 17 17 15 15 15 15 19 19 19 19 25 25 25 25 25 25 15 15 15 15 17 17 17 17 17 17 8 8 25 25 25 19 19 19 19 19 19 25 25 25 25 25 25 8 11 8 11 5 18 21 5 18 21 16 28 16 28 20 21 20 21 8 26 27 8 26 27 4 28 4 28 6 18 21 6 18 21 25 25 12 26 27 10 20 10 20 10 20 8 12 26 8 12 26 -143.2481 -28.5734 91.0242 -154.3011 -110.718 124.8845 1.7737 132.7249 8.3274 -114.7834 63.7075 -46.8409 -48.9645 -159.5128 -140.5041 -34.3094 -26.0619 80.1327 133.3439 -93.1586 31.1022 19.9405 153.4381 -82.3012 -57.2823 53.618 -173.4787 -62.5784 -103.4693 12.5431 153.2023 131.0148 -112.9728 27.6864 -50.3643 -175.1537 -56.5421 175.3441 55.5525 5.0091 107.6506 -100.8654 1.776 146.0426 -111.316 -2.5776 96.1578 -134.6488 -108.572 -9.8366 119.3568 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 321 A 312 A 476 321 641.8542206782 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.74D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 32 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00117 0.00188 0.00308 0.00386 0.00424 0.00488 0.00744 0.00792 0.01104 0.01330 0.01377 0.01595 0.01753 0.02050 0.02320 0.02534 0.02658 0.02883 0.03056 0.03308 0.03377 0.03802 0.04133 0.04512 0.04618 0.05084 0.05261 0.05454 0.05671 0.05923 0.06064 0.06181 0.06409 0.06540 0.06844 0.07023 0.07279 0.07424 0.07686 0.08298 0.08484 0.08634 0.08726 0.09009 0.09421 0.10097 0.10413 0.10948 0.11007 0.11836 0.12124 0.12314 0.13239 0.15572 0.17498 0.19788 0.22258 0.38777 0.40245 0.43625 0.45799 0.48391 0.48540 0.49051 0.49662 0.50546 0.50881 0.51768 0.53599 0.54124 0.54786 0.54877 0.54947 0.54994 0.55038 0.55139 0.61853 2.22895 -4.22429868e-05 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 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 1.85686 1.82360 3.36265 3.39477 1.93971 2.89753 1.86148 3.34565 1.86051 1.85063 1.82386 3.50308 1.95225 1.91929 2.87863 2.97928 1.82444 3.27152 1.86712 1.82537 1.82463 3.42375 1.85242 1.85684 1.84881 1.84863 3.22164 1.82466 1.87975 1.86212 1.83807 2.12829 1.78282 2.12085 1.86153 2.77759 1.88991 1.88345 1.84098 1.85587 1.88645 2.06370 1.81379 1.93776 1.84888 1.82032 2.06653 1.89824 1.85460 1.69347 2.07185 1.73572 1.83536 1.81634 1.81520 1.73341 1.85786 1.63275 2.20832 1.77946 2.05530 1.87915 1.87202 2.85363 3.09351 2.98291 2.87084 3.12951 3.04901 2.96058 2.95881 2.99034 3.11505 3.10239 2.96671 3.14845 3.25513 2.99535 3.20409 3.25776 3.06386 -2.28690 -0.22428 1.67826 -2.54230 -1.94103 2.09939 -0.03723 2.21592 -0.02685 -2.16347 0.90997 -1.06983 -1.05877 -3.03857 -2.40370 -0.54222 -0.40996 1.45152 2.38812 -1.54872 0.59840 0.40763 2.75398 -1.38209 -0.88950 1.13461 -3.02752 -1.00341 -1.80792 0.25696 2.71720 2.17884 -2.03946 0.42077 -0.86103 -3.10381 -1.03120 3.00390 0.86950 0.09770 1.86726 -1.75551 0.01405 2.57399 -1.93964 -0.02408 1.64326 -2.37460 -1.88213 -0.21479 2.05053 -0.00002 -0.00008 0.00000 -0.00001 0.00003 -0.00004 -0.00009 0.00001 0.00001 0.00013 -0.00007 0.00009 -0.00004 0.00016 -0.00006 0.00009 -0.00013 -0.00006 -0.00002 -0.00007 -0.00009 -0.00003 0.00006 -0.00015 0.00018 -0.00012 -0.00011 -0.00007 0.00004 -0.00010 0.00010 0.00008 0.00024 0.00011 -0.00005 -0.00002 -0.00006 -0.00006 0.00009 -0.00005 -0.00001 0.00006 -0.00005 -0.00003 0.00004 -0.00001 0.00006 -0.00006 0.00001 0.00004 -0.00003 0.00008 0.00006 -0.00012 -0.00007 0.00010 -0.00003 0.00001 -0.00004 0.00005 0.00006 -0.00016 0.00005 0.00004 -0.00002 -0.00004 0.00000 -0.00007 -0.00001 0.00010 -0.00007 -0.00001 -0.00017 -0.00004 0.00005 0.00026 -0.00006 0.00026 -0.00001 -0.00009 -0.00004 -0.00001 0.00015 -0.00020 -0.00004 0.00006 0.00009 0.00002 -0.00003 -0.00000 -0.00007 -0.00000 -0.00001 -0.00005 -0.00005 0.00008 -0.00001 0.00003 -0.00006 0.00004 0.00007 -0.00003 0.00006 0.00009 -0.00001 -0.00002 -0.00004 0.00002 -0.00000 0.00001 0.00006 -0.00002 0.00000 0.00006 -0.00002 0.00018 -0.00007 0.00014 0.00008 -0.00002 0.00002 0.00009 0.00003 0.00010 0.00003 0.00009 -0.00000 -0.00000 -0.00003 0.00005 0.00005 0.00002 -0.00000 -0.00001 -0.00012 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 -0.00000 0.00014 -0.00002 0.00000 0.00001 0.00000 -0.00000 -0.00004 0.00000 -0.00001 -0.00000 -0.00005 -0.00001 -0.00000 -0.00001 0.00001 -0.00004 -0.00000 -0.00001 0.00003 -0.00007 -0.00016 -0.00009 -0.00019 -0.00001 -0.00000 0.00003 -0.00004 0.00002 0.00000 -0.00009 -0.00004 0.00007 0.00004 0.00002 -0.00013 -0.00008 0.00019 -0.00000 0.00001 -0.00001 0.00003 -0.00002 -0.00003 0.00001 -0.00006 0.00001 -0.00003 -0.00006 0.00004 0.00007 0.00001 -0.00001 0.00010 -0.00001 -0.00010 0.00019 -0.00009 -0.00011 0.00013 -0.00017 -0.00009 0.00004 0.00000 0.00000 -0.00004 -0.00001 0.00006 -0.00012 0.00000 0.00013 -0.00035 -0.00054 -0.00006 -0.00026 -0.00011 0.00010 0.00010 0.00007 0.00027 0.00028 0.00007 -0.00000 0.00006 -0.00002 0.00023 0.00021 0.00019 0.00016 -0.00005 -0.00009 -0.00008 -0.00005 -0.00009 -0.00009 0.00004 0.00013 0.00019 0.00029 -0.00028 -0.00042 -0.00029 -0.00014 -0.00028 -0.00016 -0.00015 0.00013 0.00012 0.00010 0.00012 -0.00003 -0.00003 0.00009 0.00009 0.00012 0.00012 0.00007 0.00004 0.00018 0.00008 0.00005 0.00019 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00012 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 -0.00000 0.00014 -0.00002 0.00000 0.00001 0.00000 -0.00000 -0.00004 0.00000 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1.93971 2.89751 1.86147 3.34563 1.86052 1.85061 1.82385 3.50322 1.95223 1.91929 2.87864 2.97929 1.82444 3.27148 1.86712 1.82536 1.82463 3.42370 1.85241 1.85684 1.84880 1.84864 3.22161 1.82465 1.87975 1.86215 1.83799 2.12813 1.78273 2.12065 1.86152 2.77759 1.88994 1.88341 1.84100 1.85588 1.88636 2.06367 1.81386 1.93780 1.84890 1.82019 2.06645 1.89843 1.85460 1.69348 2.07183 1.73576 1.83534 1.81631 1.81521 1.73335 1.85787 1.63272 2.20826 1.77950 2.05537 1.87915 1.87201 2.85373 3.09350 2.98281 2.87103 3.12942 3.04889 2.96071 2.95865 2.99025 3.11510 3.10240 2.96671 3.14841 3.25511 2.99541 3.20397 3.25777 3.06400 -2.28724 -0.22482 1.67820 -2.54256 -1.94113 2.09949 -0.03712 2.21599 -0.02658 -2.16319 0.91004 -1.06983 -1.05871 -3.03858 -2.40347 -0.54202 -0.40978 1.45168 2.38808 -1.54881 0.59832 0.40758 2.75388 -1.38217 -0.88946 1.13474 -3.02733 -1.00313 -1.80820 0.25654 2.71690 2.17869 -2.03975 0.42061 -0.86118 -3.10368 -1.03108 3.00400 0.86962 0.09767 1.86723 -1.75542 0.01414 2.57411 -1.93952 -0.02401 1.64330 -2.37442 -1.88206 -0.21474 2.05072 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000263 0.000081 0.000514 0.000133 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.273449e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 4 4 5 5 6 7 7 8 9 9 10 12 13 13 15 15 17 17 19 19 22 22 22 25 25 2 3 6 7 9 15 13 17 17 8 11 25 10 12 19 25 14 16 16 28 18 21 20 21 23 24 27 26 27 0.9826 0.965 1.7794 1.7964 1.0264 1.5333 0.9851 1.7704 0.9845 0.9793 0.9651 1.8538 1.0331 1.0156 1.5233 1.5766 0.9655 1.7312 0.988 0.9659 0.9656 1.8118 0.9803 0.9826 0.9783 0.9783 1.7048 0.9656 0.9947 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 2 2 3 2 2 8 7 4 4 10 5 5 14 4 4 16 5 5 5 6 6 18 10 10 20 23 23 24 8 8 8 12 12 26 1 1 1 7 7 7 8 9 9 9 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 22 22 22 25 25 25 25 25 25 3 6 6 8 11 11 25 10 12 12 14 16 16 16 28 28 6 18 21 18 21 21 20 21 21 24 27 27 12 26 27 26 27 27 106.6917 105.3135 121.9422 102.1483 121.5155 106.6581 159.1444 108.2838 107.914 105.4804 106.3336 108.0855 118.2415 103.9223 111.0254 105.9333 104.2964 118.4034 108.7609 106.261 97.0287 118.7081 99.4497 105.1582 104.0686 104.0034 99.3169 106.4478 93.5494 126.5276 101.9556 117.7599 107.6672 107.2587 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 1 9 13 1 9 9 13 17 22 1 9 13 1 9 9 13 17 2 4 5 6 10 12 16 21 27 2 4 5 6 10 12 16 21 7 15 17 17 19 25 15 19 25 7 15 17 17 19 25 15 19 15 1 4 12 5 5 7 2 2 15 1 4 12 5 5 7 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 163.5007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001 177.2453 170.908 164.487 179.3075 174.6952 169.6287 169.5274 171.3339 178.4795 177.7541 169.98 180.3928 186.505 171.6206 183.581 186.6559 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 3 3 6 6 2 2 2 3 3 3 10 10 12 12 4 4 12 12 4 4 4 10 10 10 5 5 14 14 14 14 14 16 16 16 2 11 7 7 7 5 5 6 6 18 18 23 23 23 24 24 1 1 1 1 1 1 1 1 1 1 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 7 7 8 8 8 17 17 17 17 17 17 22 22 22 22 22 7 7 7 7 17 17 17 17 17 17 15 15 15 15 19 19 19 19 25 25 25 25 25 25 15 15 15 15 17 17 17 17 17 17 8 8 25 25 25 19 19 19 19 19 19 25 25 25 25 25 8 11 8 11 5 18 21 5 18 21 16 28 16 28 20 21 20 21 8 26 27 8 26 27 4 28 4 28 6 18 21 6 18 21 25 25 12 26 27 10 20 10 20 10 20 8 12 26 8 12 -131.0296 -12.8502 96.1572 -145.6633 -111.2126 120.2863 -2.133 126.9629 -1.5383 -123.9575 52.1373 -61.2968 -60.6628 -174.097 -137.722 -31.0671 -23.4891 83.1657 136.8293 -88.7352 34.2858 23.3557 157.7912 -79.1877 -50.9645 65.0083 -173.4641 -57.4913 -103.5864 14.7228 155.6838 124.8382 -116.8527 24.1084 -49.3334 -177.8351 -59.0832 172.1111 49.8187 5.598 106.9861 -100.5831 0.805 147.4785 -111.1334 -1.3796 94.1519 -136.0548 -107.8383 -12.3068 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0285209696 PCM SMD-Coulomb. 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3.90811 3.91518 3.92015 3.92655 3.93597 3.94378 3.95678 3.98310 4.95711 4.98589 5.00797 5.02637 5.03133 5.03621 5.05412 5.07472 5.18063 5.36012 5.40582 5.40810 5.42722 5.45309 5.47173 5.50333 5.51403 5.64330 5.65176 5.66821 5.67045 5.67608 5.69149 5.69885 5.71647 5.75758 5.80066 49.86668 49.89936 49.91325 49.92362 49.92650 49.93372 49.94067 49.94588 49.97642 1-A. -3.1556 2.8904 -2.4540 4.9330 -29.9984 -45.1175 -52.4140 8.4656 -5.8876 -19.7991 12.5116 -2.6076 -9.9040 8.4656 -5.8876 -19.7991 -61.5812 41.8683 0.3575 -8.5974 13.9309 -31.7079 2.5250 -1.5893 -7.9865 15.6690 -804.9233 -717.4141 -565.1178 53.2213 -85.7998 81.2678 -87.1652 -9.3450 -170.7916 -193.9978 -271.5195 -216.2674 -13.5673 4.0532 4.2064 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3212,-1.2307,-.574;-2.5257,-.3325,-.2319;-3.1676,-1.6681,-.7277;2.0536,1.1619,.6034;1.0467,-2.0313,-.0063;-1.1078,-1.8949,.5453;-2.3835,1.35,.3815;-1.7571,1.7496,-.2564;1.2479,1.7672,.7983;.6022,1.2564,1.4224;-3.1479,1.9377,.4239;.7383,1.8984,-.0703;1.7201,-1.8304,-.6966;2.1123,-2.6761,-.9476;3.2125,.2274,.2362;2.7643,-.5926,-.0845;-.3194,-2.0279,1.1199;-.4919,-2.8261,1.6351;-.4681,.521,2.2187;-1.2656,.8292,1.7392;-.3811,-.4219,1.9563;-.2232,-.5544,-2.3029;-1.0092,-.8701,-1.8133;.5257,-1.0073,-1.8657;-.241,1.9442,-1.3051;-.0887,2.6228,-1.9749;-.1919,1.0621,-1.7621;3.7103,-.0326,1.0221; 0.000000 0.982606 0.000000 0.965008 1.562515 0.000000 5.123409 4.888824 6.086102 0.000000 3.507977 3.962131 4.290938 3.403235 0.000000 1.779438 2.248436 2.432001 4.397899 2.228146 0.000000 2.752542 1.796436 3.309579 4.446656 4.832154 3.490465 0.000000 3.049816 2.219612 3.727210 3.950488 4.713765 3.787749 0.979309 0.000000 4.858925 4.439613 5.798802 1.026450 3.888025 4.361682 3.679023 3.184816 0.000000 4.326352 3.878784 5.233189 1.669195 3.612145 3.691048 3.163371 2.937372 1.033084 0.000000 3.423167 2.443628 3.785273 5.262081 5.790742 4.343455 0.965143 1.559626 4.414990 3.940089 0.000000 4.405163 3.956849 5.329873 1.651201 3.942357 4.263369 3.201669 2.506757 1.015645 1.630615 3.917659 0.000000 4.087370 4.526126 4.890433 3.279398 0.985052 3.089225 5.302472 5.010105 3.924306 3.907359 6.257076 3.906406 0.000000 4.678119 5.245506 5.379733 4.139892 1.561197 3.634301 6.179642 5.919234 4.851624 4.833355 7.130068 4.856306 0.965453 0.000000 5.779682 5.784429 6.725142 1.533309 3.138741 4.823371 5.709378 5.220854 2.558627 3.046192 6.589007 3.001355 2.707777 3.323001 0.000000 5.148681 5.298391 6.062762 2.014019 2.241924 4.133469 5.521823 5.094973 2.940640 3.219275 6.450933 3.210928 1.731214 2.347548 0.988037 0.000000 2.740774 3.093413 3.413911 4.009080 1.770439 0.984539 4.026881 4.269792 4.118599 3.424551 4.920447 4.236926 2.738244 3.256962 4.282757 3.608294 0.000000 3.282002 3.720170 3.752682 4.842314 2.386009 1.560123 4.752796 5.110371 4.982530 4.231909 5.587033 5.171367 3.364664 3.670790 5.000371 4.306769 0.965552 0.000000 3.781703 3.311721 4.556311 3.062485 3.709320 3.007597 2.780551 3.049158 2.552458 1.523306 3.522727 2.931254 4.337660 5.186969 4.190813 4.122198 2.779615 3.397644 0.000000 3.272319 2.612007 3.992366 3.523917 4.071325 2.978358 1.834242 2.251989 2.843052 1.942085 2.549870 2.904033 4.681910 5.560200 4.761784 4.646191 3.072728 3.737677 0.980260 0.000000 3.289410 3.065174 4.064562 3.204148 2.912085 2.165265 3.103111 3.391932 2.964259 2.017112 3.946025 3.277845 3.665521 4.441910 4.036613 3.753277 1.811770 2.428045 0.982598 1.547477 0.000000 2.801472 3.104802 3.520094 4.071296 3.011307 3.269822 3.936974 3.442368 4.143856 4.223474 4.711738 3.453278 2.825664 3.434029 4.343077 3.721224 3.727683 4.554140 4.654124 4.397675 4.264129 0.000000 1.840473 2.255991 2.544410 4.398799 2.973244 2.573523 3.410924 3.137867 4.343980 4.193780 4.178877 3.708914 3.101286 3.708729 4.819517 4.159886 3.227954 3.998087 4.299347 3.946306 3.847693 0.978348 0.000000 3.134183 3.526360 3.920680 3.624329 2.185714 3.044499 4.366892 3.924480 3.913600 3.992636 5.235494 3.422215 1.863018 2.478937 3.627900 2.890661 3.266384 4.074158 4.472675 4.424511 3.971393 0.978253 1.541858 0.000000 3.865475 3.399292 4.684758 3.085306 4.376026 4.349032 2.790761 1.853752 2.583094 2.936496 3.382285 1.576568 4.296886 5.197364 4.153244 4.117833 4.654489 5.609215 3.807103 3.400155 4.031710 2.690553 2.961179 3.100517 0.000000 4.668606 4.208427 5.426454 3.656638 5.179272 5.272516 3.526930 2.549407 3.195214 3.726385 3.947503 2.199079 4.973520 5.828996 4.639463 4.695895 5.591040 6.548643 4.706146 4.289194 4.980966 3.196884 3.615697 3.683262 0.965567 0.000000 3.346966 3.119747 4.168704 3.263094 3.766432 3.860916 3.079144 2.278122 3.020973 3.287763 3.779338 2.104027 3.627286 4.466156 4.034884 3.780401 4.227295 5.171911 4.026877 3.669663 4.008045 1.704821 2.098483 2.192671 0.994723 1.578516 0.000000 6.353166 6.367933 7.283017 2.084911 3.485378 5.187494 6.281495 5.891034 3.058248 3.388513 7.160664 3.708834 3.185466 3.663569 0.965942 1.559889 4.497781 5.083174 4.381469 5.100671 4.214753 5.176917 5.569095 4.408123 4.993621 5.519556 4.917107 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1885,1.5492,.1501;-2.4809,.6243,-.0067;-2.9849,2.0942,.158;1.9268,-1.478,-.2367;1.2665,1.8577,-.3733;-.8685,1.828,-1.0102;-2.5082,-1.1563,-.2428;-1.9542,-1.4713,.5008;1.0653,-2.025,-.3472;.5042,-1.5971,-1.1018;-3.3321,-1.6576,-.2057;.5134,-1.9127,.498;1.8877,1.7422,.3823;2.3639,2.5772,.4725;3.1701,-.6108,-.0067;2.8064,.3008,.1072;-.0501,1.7521,-1.5523;-.1127,2.4338,-2.2332;-.4469,-.9446,-2.0968;-1.2907,-1.0584,-1.6113;-.2632,.0186,-2.0341;-.2435,1.0495,2.1035;-.9708,1.3313,1.5129;.5669,1.3179,1.6258;-.5082,-1.5901,1.6546;-.4577,-2.1202,2.4601;-.3761,-.64,1.9179;3.7219,-.579,-.7988; 0.8305918 0.6752818 0.6026027 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.91D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 -1.24152082e+00 1.13718368e+00 -9.65493582e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 1 0.002640033 0.000063842 -0.002175184 -0.000768700 0.001763593 0.000970583 -0.002512358 -0.001906718 -0.000334699 -0.002199746 0.001707160 0.000431903 -0.001447138 -0.000648101 0.001353405 -0.001394203 -0.000227814 -0.000718303 0.001189495 -0.001590374 0.002068581 0.002913596 0.001403118 -0.002053966 -0.000134121 0.001306814 0.000387991 0.001958669 0.000965829 -0.001192447 -0.002491056 0.001483195 0.000297296 0.000676207 -0.000340483 0.001261812 -0.000006701 0.002063703 -0.001909922 0.001241436 -0.002336000 -0.000949647 0.002280273 0.001267742 -0.002268417 -0.000886101 -0.001561162 -0.001163890 0.001404726 0.001279993 0.000287871 -0.000002473 -0.002258235 0.001791660 -0.000449340 -0.000216490 0.002470805 -0.002531598 0.000817284 -0.001309031 0.000178809 -0.001801081 -0.000278807 -0.000013562 0.000648909 -0.002621094 -0.002918232 -0.001429218 0.002174508 0.002879085 -0.001805177 0.001343155 -0.001926407 0.000080335 0.000598164 0.000235503 0.001912111 -0.001271917 -0.000058077 0.000380741 -0.000594131 0.002141980 -0.001023516 0.003403720 0.003403720 0.001576340 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.775313973848 -688.775795267933 -0.000481294085 -688.775795260831 0.000000007102 -688.775800903197 -0.000005642366 -688.775801277311 -0.000000374114 -688.775801284251 -0.000000006940 -688.775801286350 -0.000000002098 -688.775801286378 -0.000000000028 -688.775801286 8 6.863619051625e+02 -2.889814874575e+03 8.764573316794e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT31777.600S Tue Aug 1 13:03:32 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.755263 0.400440 0.366109 0.524619 0.394111 0.416966 -0.716296 0.371450 -0.674798 0.455882 0.367307 0.478079 -0.724188 0.347907 -0.732064 0.431485 -0.730772 0.351799 -0.671714 0.352495 0.378762 -0.697577 0.352626 0.366634 -0.785524 0.363903 0.439969 0.327653 1.00000 -19.17578 -19.14122 -19.13811 -19.13765 -19.13695 -19.13562 -19.13550 -19.13037 -19.12015 -1.08097 -1.03740 -1.03285 -1.02878 -1.02337 -1.02036 -1.01409 -1.01061 -1.00117 -0.57824 -0.56985 -0.55810 -0.55261 -0.54873 -0.54503 -0.54212 -0.53578 -0.53325 -0.52638 -0.45056 -0.43906 -0.42680 -0.41641 -0.41640 -0.40205 -0.40009 -0.39669 -0.37859 -0.34439 -0.33957 -0.33823 -0.33600 -0.33308 -0.33098 -0.32996 -0.32353 0.00083 0.03417 0.04162 0.05487 0.06803 0.07140 0.09167 0.10137 0.10341 0.10847 0.12475 0.12911 0.13173 0.14403 0.14824 0.15143 0.15540 0.16183 0.16755 0.17598 0.17936 0.19711 0.20204 0.20507 0.21177 0.21571 0.22050 0.23188 0.23961 0.24169 0.24890 0.25098 0.25403 0.25641 0.26327 0.26596 0.26963 0.27570 0.27989 0.28353 0.29722 0.29743 0.30378 0.30816 0.31306 0.34180 0.35552 0.36849 0.41749 0.43975 0.44386 0.45699 0.46494 0.47466 0.48839 0.50089 0.51878 0.52628 0.53939 0.54922 0.55324 0.55560 0.56635 0.58058 0.58404 0.59730 0.60359 0.61015 0.62427 0.64450 0.65340 0.66127 0.67289 0.68643 0.91418 0.92747 0.93191 0.94840 0.95507 0.96940 0.98301 1.00065 1.00341 1.00978 1.02704 1.02810 1.03939 1.04355 1.04865 1.05104 1.06210 1.06772 1.07774 1.08825 1.09386 1.10668 1.11401 1.11884 1.12933 1.15633 1.17106 1.18489 1.20421 1.24981 1.27196 1.27457 1.28477 1.29491 1.29732 1.31393 1.31627 1.34120 1.35042 1.35898 1.36740 1.38100 1.39942 1.41950 1.43322 1.44363 1.47358 1.48371 1.49920 1.51237 1.53545 1.54824 1.56150 1.56963 1.58155 1.59833 1.60016 1.61584 1.62281 1.65624 1.66146 1.69228 1.69851 1.70130 1.71035 1.75367 1.76167 1.77689 1.79897 1.82789 1.83047 1.85630 1.89247 2.00775 2.02893 2.03528 2.04383 2.05005 2.05402 2.18841 2.19544 2.22159 2.25855 2.27346 2.30010 2.31249 2.33205 2.35494 2.36933 2.38176 2.40473 2.44254 2.48244 2.54542 2.55527 2.56549 2.57814 2.58981 2.61945 2.66807 2.68415 2.69143 2.70853 2.72673 2.73742 2.77013 2.79098 2.80895 2.83932 2.85183 2.88343 2.91303 3.07480 3.08126 3.08854 3.09300 3.10302 3.10531 3.11380 3.13300 3.14105 3.14818 3.15990 3.16379 3.17600 3.18302 3.19312 3.19982 3.26812 3.28213 3.28819 3.30596 3.31298 3.32437 3.33383 3.34144 3.35126 3.39264 3.51768 3.65704 3.67490 3.69558 3.70615 3.71710 3.72288 3.72659 3.75932 3.85317 3.89183 3.89949 3.90442 3.91664 3.92222 3.92388 3.93668 3.94887 3.97441 4.95563 4.98966 5.00655 5.01829 5.02968 5.04035 5.04415 5.06394 5.16154 5.36408 5.39732 5.40916 5.42500 5.45341 5.46078 5.49509 5.50413 5.63817 5.64108 5.65282 5.65824 5.66418 5.67187 5.70498 5.72058 5.72480 5.75206 49.85790 49.89901 49.91704 49.92050 49.92129 49.92488 49.93258 49.93943 49.97186 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.744053 0.389394 0.369670 0.520008 0.382676 0.396832 -0.724024 0.375260 -0.643878 0.462820 0.376547 0.470569 -0.710517 0.351650 -0.745546 0.425537 -0.724743 0.355911 -0.703182 0.365651 0.385562 -0.727403 0.370351 0.365470 -0.773584 0.370915 0.427373 0.334734 1.00000 -1.05478768e+00 1.09196177e+00 -5.98258264e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6810 2.7755 -1.5206 4.1477 -25.9179 -36.3930 -60.1250 7.4619 -6.5151 -16.9323 14.8941 4.4190 -19.3130 7.4619 -6.5151 -16.9323 -43.0997 43.8943 1.6658 -14.1480 18.1955 -24.7157 5.8866 -3.9564 0.2412 12.0584 -720.0113 -669.6386 -669.2337 57.9157 -96.3727 65.6532 -96.4886 -15.8558 -155.4653 -182.3926 -279.5670 -183.5505 26.4500 4.6084 3.9120 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.7758013 6.468E-9 1.05E-4 9.3532722,9.1985038,-18.551776,-6.3636663,3.6648516,-8.3935096 C01 [X(H19O9)] -1.1950381 -1.0668955 0.3106261 -0.000095701 -0.000139525 0.000203730 0.000032701 -0.000048277 0.000108668 0.000055354 0.000107894 -0.000114689 0.000036670 -0.000060412 -0.000034177 0.000073316 -0.000008807 -0.000053573 -0.000004536 0.000100137 0.000035062 -0.000231922 -0.000044661 -0.000238132 0.000006013 0.000117067 -0.000039278 0.000037545 -0.000004795 0.000158618 0.000001361 -0.000018659 0.000005365 0.000108162 0.000025393 0.000080429 -0.000088112 -0.000058314 -0.000024626 0.000126188 -0.000024902 0.000087793 -0.000126608 0.000067548 0.000048438 0.000087568 -0.000108446 0.000005674 -0.000141530 0.000024716 0.000015715 -0.000045158 -0.000158423 -0.000014647 -0.000026962 0.000110048 0.000003830 0.000285188 0.000012122 -0.000081920 -0.000165414 -0.000142429 0.000039801 0.000015744 0.000145554 -0.000017757 0.000241498 0.000182455 -0.000071099 -0.000104983 -0.000144767 0.000105727 -0.000156086 0.000016742 0.000033141 -0.000044913 0.000219402 -0.000199715 0.000039968 -0.000079962 0.000022661 0.000121267 -0.000164573 -0.000035043 -0.000036619 0.000077873 -0.000029997 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3212,-1.2307,-.574;-2.5257,-.3325,-.2319;-3.1676,-1.6681,-.7277;2.0536,1.1619,.6034;1.0467,-2.0313,-.0063;-1.1078,-1.8949,.5453;-2.3835,1.35,.3815;-1.7571,1.7497,-.2564;1.2479,1.7672,.7983;.6022,1.2564,1.4224;-3.1479,1.9377,.4239;.7383,1.8984,-.0703;1.7201,-1.8304,-.6966;2.1123,-2.6761,-.9476;3.2125,.2274,.2362;2.7643,-.5926,-.0845;-.3194,-2.0279,1.1199;-.4919,-2.8261,1.6351;-.4681,.521,2.2187;-1.2656,.8292,1.7392;-.3811,-.4219,1.9563;-.2232,-.5544,-2.3029;-1.0092,-.8701,-1.8133;.5257,-1.0073,-1.8657;-.241,1.9442,-1.3051;-.0887,2.6228,-1.9749;-.1919,1.0621,-1.7621;3.7103,-.0326,1.0221; Gaussian 16 GINC-DEPAZ04 LAMSABHI Optimization basicity/ CONF1 water EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3212,-1.2307,-.574;-2.5257,-.3325,-.2319;-3.1676,-1.6681,-.7277;2.0536,1.1619,.6034;1.0467,-2.0313,-.0063;-1.1078,-1.8949,.5453;-2.3835,1.35,.3815;-1.7571,1.7496,-.2564;1.2479,1.7672,.7983;.6022,1.2564,1.4224;-3.1479,1.9377,.4239;.7383,1.8984,-.0703;1.7201,-1.8304,-.6966;2.1123,-2.6761,-.9476;3.2125,.2274,.2362;2.7643,-.5926,-.0845;-.3194,-2.0279,1.1199;-.4919,-2.8261,1.6351;-.4681,.521,2.2187;-1.2656,.8292,1.7392;-.3811,-.4219,1.9563;-.2232,-.5544,-2.3029;-1.0092,-.8701,-1.8133;.5257,-1.0073,-1.8657;-.241,1.9442,-1.3051;-.0887,2.6228,-1.9749;-.1919,1.0621,-1.7621;3.7103,-.0326,1.0221; Optimization basicity/ CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicity/water/CONF1/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 4 4 5 5 6 7 7 8 9 9 10 12 13 13 15 15 17 17 19 19 22 22 22 25 25 2 3 6 7 9 15 13 17 17 8 11 25 10 12 19 25 14 16 16 28 18 21 20 21 23 24 27 26 27 0.9826 0.965 1.7794 1.7964 1.0264 1.5333 0.9851 1.7704 0.9845 0.9793 0.9651 1.8538 1.0331 1.0156 1.5233 1.5766 0.9655 1.7312 0.988 0.9659 0.9656 1.8118 0.9803 0.9826 0.9783 0.9783 1.7048 0.9656 0.9947 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 2 2 3 2 2 8 7 4 4 10 5 5 14 4 4 16 5 5 5 6 6 18 10 10 20 23 23 24 8 8 8 12 12 26 1 1 1 7 7 7 8 9 9 9 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 22 22 22 25 25 25 25 25 25 3 6 6 8 11 11 25 10 12 12 14 16 16 16 28 28 6 18 21 18 21 21 20 21 21 24 27 27 12 26 27 26 27 27 106.6917 105.3135 121.9422 102.1483 121.5155 106.6581 159.1444 108.2838 107.914 105.4804 106.3336 108.0855 118.2415 103.9223 111.0254 105.9333 104.2964 118.4034 108.7609 106.261 97.0287 118.7081 99.4497 105.1582 104.0686 104.0034 99.3169 106.4478 93.5494 126.5276 101.9556 117.7599 107.6672 107.2587 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 1 9 13 1 9 9 13 17 22 1 9 13 1 9 9 13 17 22 2 4 5 6 10 12 16 21 27 2 4 5 6 10 12 16 21 27 7 15 17 17 19 25 15 19 25 7 15 17 17 19 25 15 19 25 15 1 4 12 5 5 7 2 2 15 1 4 12 5 5 7 2 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 163.5007 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.2453 170.908 164.487 179.3075 174.6952 169.6287 169.5274 171.3339 178.4795 177.7541 169.98 180.3928 186.505 171.6206 183.581 186.6559 175.5463 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 3 3 6 6 2 2 2 3 3 3 10 10 12 12 4 4 12 12 4 4 4 10 10 10 5 5 14 14 14 14 14 16 16 16 2 11 7 7 7 5 5 6 6 18 18 23 23 23 24 24 24 1 1 1 1 1 1 1 1 1 1 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 7 7 8 8 8 17 17 17 17 17 17 22 22 22 22 22 22 7 7 7 7 17 17 17 17 17 17 15 15 15 15 19 19 19 19 25 25 25 25 25 25 15 15 15 15 17 17 17 17 17 17 8 8 25 25 25 19 19 19 19 19 19 25 25 25 25 25 25 8 11 8 11 5 18 21 5 18 21 16 28 16 28 20 21 20 21 8 26 27 8 26 27 4 28 4 28 6 18 21 6 18 21 25 25 12 26 27 10 20 10 20 10 20 8 12 26 8 12 26 -131.0296 -12.8502 96.1572 -145.6633 -111.2126 120.2863 -2.133 126.9629 -1.5383 -123.9575 52.1373 -61.2968 -60.6628 -174.097 -137.722 -31.0671 -23.4891 83.1657 136.8293 -88.7352 34.2858 23.3557 157.7912 -79.1877 -50.9645 65.0083 -173.4641 -57.4913 -103.5864 14.7228 155.6838 124.8382 -116.8527 24.1084 -49.3334 -177.8351 -59.0832 172.1111 49.8187 5.598 106.9861 -100.5831 0.805 147.4785 -111.1334 -1.3796 94.1519 -136.0548 -107.8383 -12.3068 117.4865 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00057 0.00095 0.00132 0.00150 0.00176 0.00204 0.00244 0.00266 0.00316 0.00446 0.00508 0.00531 0.00604 0.00698 0.00736 0.00812 0.00898 0.00934 0.00960 0.01096 0.01109 0.01178 0.01249 0.01304 0.01375 0.01458 0.01504 0.01539 0.01589 0.01608 0.01754 0.01851 0.01981 0.02027 0.02178 0.02239 0.02320 0.02589 0.02772 0.02926 0.03222 0.03476 0.03656 0.04263 0.04645 0.05096 0.05446 0.05520 0.05975 0.06353 0.06660 0.06858 0.07292 0.07910 0.08288 0.11047 0.18152 0.32019 0.34182 0.37958 0.40397 0.42560 0.43435 0.44052 0.44171 0.44977 0.45677 0.45781 0.46326 0.46656 0.52444 0.52475 0.52620 0.52655 0.52710 0.52743 0.62796 0.79231 Angle between quadratic step and forces= 73.44 degrees. 1 2 3 0.01873465 0.00038657 0.00000016 0.00033397 0.00015850 0.00015850 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 A52 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 1.85686 1.82360 3.36265 3.39477 1.93971 2.89753 1.86148 3.34565 1.86051 1.85063 1.82386 3.50308 1.95225 1.91929 2.87863 2.97928 1.82444 3.27152 1.86712 1.82537 1.82463 3.42375 1.85242 1.85684 1.84881 1.84863 3.22164 1.82466 1.87975 1.86212 1.83807 2.12829 1.78282 2.12085 1.86153 2.77759 1.88991 1.88345 1.84098 1.85587 1.88645 2.06370 1.81379 1.93776 1.84888 1.82032 2.06653 1.89824 1.85460 1.69347 2.07185 1.73572 1.83536 1.81634 1.81520 1.73341 1.85786 1.63275 2.20832 1.77946 2.05530 1.87915 1.87202 2.85363 3.09351 2.98291 2.87084 3.12951 3.04901 2.96058 2.95881 2.99034 3.11505 3.10239 2.96671 3.14845 3.25513 2.99535 3.20409 3.25776 3.06386 -2.28690 -0.22428 1.67826 -2.54230 -1.94103 2.09939 -0.03723 2.21592 -0.02685 -2.16347 0.90997 -1.06983 -1.05877 -3.03857 -2.40370 -0.54222 -0.40996 1.45152 2.38812 -1.54872 0.59840 0.40763 2.75398 -1.38209 -0.88950 1.13461 -3.02752 -1.00341 -1.80792 0.25696 2.71720 2.17884 -2.03946 0.42077 -0.86103 -3.10381 -1.03120 3.00390 0.86950 0.09770 1.86726 -1.75551 0.01405 2.57399 -1.93964 -0.02408 1.64326 -2.37460 -1.88213 -0.21479 2.05053 -0.00002 -0.00008 0.00000 -0.00001 0.00003 -0.00004 -0.00009 0.00001 0.00001 0.00013 -0.00007 0.00009 -0.00004 0.00016 -0.00006 0.00009 -0.00013 -0.00006 -0.00002 -0.00007 -0.00009 -0.00003 0.00006 -0.00015 0.00018 -0.00012 -0.00011 -0.00007 0.00004 -0.00010 0.00010 0.00008 0.00024 0.00011 -0.00005 -0.00002 -0.00006 -0.00006 0.00009 -0.00005 -0.00001 0.00006 -0.00005 -0.00003 0.00004 -0.00001 0.00006 -0.00006 0.00001 0.00004 -0.00003 0.00008 0.00006 -0.00012 -0.00007 0.00010 -0.00003 0.00001 -0.00004 0.00005 0.00006 -0.00016 0.00005 0.00004 -0.00002 -0.00004 0.00000 -0.00007 -0.00001 0.00010 -0.00007 -0.00001 -0.00017 -0.00004 0.00005 0.00026 -0.00006 0.00026 -0.00001 -0.00009 -0.00004 -0.00001 0.00015 -0.00020 -0.00004 0.00006 0.00009 0.00002 -0.00003 -0.00000 -0.00007 -0.00000 -0.00001 -0.00005 -0.00005 0.00008 -0.00001 0.00003 -0.00006 0.00004 0.00007 -0.00003 0.00006 0.00009 -0.00001 -0.00002 -0.00004 0.00002 -0.00000 0.00001 0.00006 -0.00002 0.00000 0.00006 -0.00002 0.00018 -0.00007 0.00014 0.00008 -0.00002 0.00002 0.00009 0.00003 0.00010 0.00003 0.00009 -0.00000 -0.00000 -0.00003 0.00005 0.00005 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00041 -0.00016 -0.00002 -0.00149 -0.00005 0.00017 -0.00043 -0.00128 -0.00066 -0.00074 -0.00020 0.01686 0.00139 0.00024 -0.00830 0.00184 -0.00024 -0.00600 0.00012 -0.00013 -0.00026 -0.00327 0.00046 -0.00009 0.00085 -0.00024 -0.00852 -0.00012 0.00090 -0.00032 0.01230 0.03539 0.01973 0.02855 0.00052 -0.01078 -0.00093 -0.00028 -0.00086 -0.00020 0.01975 0.00996 -0.00331 -0.00252 0.00051 0.01316 0.01863 -0.02576 0.00087 -0.00340 -0.00265 0.00342 0.00997 0.00018 -0.00051 0.00919 0.00637 -0.00083 0.02127 -0.01043 -0.00066 -0.01420 -0.00074 -0.00037 -0.00181 -0.00060 -0.00821 0.00301 -0.00380 0.00358 -0.00302 0.00139 -0.00185 0.00363 -0.00301 0.00160 -0.00049 0.00329 0.00279 -0.01327 0.00207 0.06348 0.09893 0.00540 0.04085 0.01692 -0.01645 -0.01030 -0.02130 -0.05466 -0.04852 -0.02675 -0.02381 -0.02461 -0.02167 0.00638 0.00998 0.00588 0.00948 0.00620 0.03448 0.01816 0.00808 0.03636 0.02004 0.00682 0.00424 -0.01944 -0.02201 0.01315 0.03544 0.01975 -0.01656 0.00573 -0.00996 0.00978 -0.03461 -0.00473 -0.01732 -0.02102 0.00530 0.01169 -0.00368 0.00271 0.00095 0.00734 0.00253 -0.00300 -0.01558 -0.00145 -0.00697 -0.01955 -0.00037 -0.00016 0.00001 -0.00145 -0.00010 0.00012 -0.00043 -0.00127 -0.00064 -0.00076 -0.00020 0.01682 0.00142 0.00023 -0.00828 0.00183 -0.00024 -0.00600 0.00010 -0.00013 -0.00026 -0.00327 0.00046 -0.00009 0.00085 -0.00024 -0.00852 -0.00012 0.00090 -0.00129 0.01191 0.03520 0.01946 0.02820 -0.00023 -0.01068 -0.00092 -0.00033 -0.00084 -0.00042 0.01964 0.00973 -0.00338 -0.00255 0.00055 0.01305 0.01839 -0.02571 0.00065 -0.00332 -0.00252 0.00341 0.00993 0.00015 -0.00057 0.00917 0.00636 -0.00101 0.02128 -0.01042 -0.00077 -0.01423 -0.00077 0.00002 -0.00187 -0.00047 -0.00810 0.00299 -0.00386 0.00359 -0.00305 0.00139 -0.00199 0.00364 -0.00307 0.00140 -0.00051 0.00327 0.00282 -0.01315 0.00206 0.06303 0.09902 0.00528 0.04127 0.01707 -0.01631 -0.01018 -0.02155 -0.05493 -0.04880 -0.02670 -0.02378 -0.02456 -0.02164 0.00639 0.01002 0.00584 0.00947 0.00623 0.03444 0.01816 0.00814 0.03634 0.02006 0.00697 0.00435 -0.01946 -0.02208 0.01306 0.03559 0.01980 -0.01666 0.00586 -0.00992 0.00966 -0.03462 -0.00472 -0.01740 -0.02101 0.00530 0.01166 -0.00369 0.00267 0.00104 0.00740 0.00255 -0.00299 -0.01555 -0.00147 -0.00701 -0.01956 1.85649 1.82344 3.36266 3.39332 1.93960 2.89766 1.86105 3.34438 1.85987 1.84986 1.82365 3.51991 1.95367 1.91952 2.87036 2.98112 1.82420 3.26552 1.86722 1.82524 1.82437 3.42048 1.85288 1.85675 1.84966 1.84839 3.21313 1.82454 1.88066 1.86084 1.84998 2.16350 1.80228 2.14905 1.86130 2.76692 1.88899 1.88312 1.84014 1.85545 1.90609 2.07343 1.81041 1.93521 1.84944 1.83336 2.08491 1.87252 1.85526 1.69015 2.06933 1.73914 1.84529 1.81649 1.81463 1.74258 1.86423 1.63174 2.22961 1.76904 2.05452 1.86492 1.87125 2.85364 3.09164 2.98244 2.86274 3.13250 3.04515 2.96417 2.95576 2.99173 3.11306 3.10604 2.96364 3.14985 3.25461 2.99861 3.20691 3.24461 3.06592 -2.22387 -0.12526 1.68354 -2.50104 -1.92396 2.08309 -0.04740 2.19437 -0.08178 -2.21227 0.88327 -1.09362 -1.08333 -3.06021 -2.39732 -0.53221 -0.40412 1.46099 2.39435 -1.51428 0.61656 0.41577 2.79032 -1.36203 -0.88253 1.13896 -3.04698 -1.02549 -1.79486 0.29255 2.73700 2.16218 -2.03360 0.41085 -0.85137 -3.13843 -1.03592 2.98651 0.84849 0.10301 1.87892 -1.75919 0.01672 2.57503 -1.93224 -0.02153 1.64027 -2.39015 -1.88360 -0.22180 2.03097 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000263 0.000081 0.063788 0.018829 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.655292e-05 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 638.2370737715 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0281197431 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.982606 0.000000 0.965008 1.562515 0.000000 5.123409 4.888824 6.086102 0.000000 3.507977 3.962131 4.290938 3.403235 0.000000 1.779438 2.248436 2.432001 4.397899 2.228146 0.000000 2.752542 1.796436 3.309579 4.446656 4.832154 3.490465 0.000000 3.049816 2.219612 3.727210 3.950488 4.713765 3.787749 0.979309 0.000000 4.858925 4.439613 5.798802 1.026450 3.888025 4.361682 3.679023 3.184816 0.000000 4.326352 3.878784 5.233189 1.669195 3.612145 3.691048 3.163371 2.937372 1.033084 0.000000 3.423167 2.443628 3.785273 5.262081 5.790742 4.343455 0.965143 1.559626 4.414990 3.940089 0.000000 4.405163 3.956849 5.329873 1.651201 3.942357 4.263369 3.201669 2.506757 1.015645 1.630615 3.917659 0.000000 4.087370 4.526126 4.890433 3.279398 0.985052 3.089225 5.302472 5.010105 3.924306 3.907359 6.257076 3.906406 0.000000 4.678119 5.245506 5.379733 4.139892 1.561197 3.634301 6.179642 5.919234 4.851624 4.833355 7.130068 4.856306 0.965453 0.000000 5.779682 5.784429 6.725142 1.533309 3.138741 4.823371 5.709378 5.220854 2.558627 3.046192 6.589007 3.001355 2.707777 3.323001 0.000000 5.148681 5.298391 6.062762 2.014019 2.241924 4.133469 5.521823 5.094973 2.940640 3.219275 6.450933 3.210928 1.731214 2.347548 0.988037 0.000000 2.740774 3.093413 3.413911 4.009080 1.770439 0.984539 4.026881 4.269792 4.118599 3.424551 4.920447 4.236926 2.738244 3.256962 4.282757 3.608294 0.000000 3.282002 3.720170 3.752682 4.842314 2.386009 1.560123 4.752796 5.110371 4.982530 4.231909 5.587033 5.171367 3.364664 3.670790 5.000371 4.306769 0.965552 0.000000 3.781703 3.311721 4.556311 3.062485 3.709320 3.007597 2.780551 3.049158 2.552458 1.523306 3.522727 2.931254 4.337660 5.186969 4.190813 4.122198 2.779615 3.397644 0.000000 3.272319 2.612007 3.992366 3.523917 4.071325 2.978358 1.834242 2.251989 2.843052 1.942085 2.549870 2.904033 4.681910 5.560200 4.761784 4.646191 3.072728 3.737677 0.980260 0.000000 3.289410 3.065174 4.064562 3.204148 2.912085 2.165265 3.103111 3.391932 2.964259 2.017112 3.946025 3.277845 3.665521 4.441910 4.036613 3.753277 1.811770 2.428045 0.982598 1.547477 0.000000 2.801472 3.104802 3.520094 4.071296 3.011307 3.269822 3.936974 3.442368 4.143856 4.223474 4.711738 3.453278 2.825664 3.434029 4.343077 3.721224 3.727683 4.554140 4.654124 4.397675 4.264129 0.000000 1.840473 2.255991 2.544410 4.398799 2.973244 2.573523 3.410924 3.137867 4.343980 4.193780 4.178877 3.708914 3.101286 3.708729 4.819517 4.159886 3.227954 3.998087 4.299347 3.946306 3.847693 0.978348 0.000000 3.134183 3.526360 3.920680 3.624329 2.185714 3.044499 4.366892 3.924480 3.913600 3.992636 5.235494 3.422215 1.863018 2.478937 3.627900 2.890661 3.266384 4.074158 4.472675 4.424511 3.971393 0.978253 1.541858 0.000000 3.865475 3.399292 4.684758 3.085306 4.376026 4.349032 2.790761 1.853752 2.583094 2.936496 3.382285 1.576568 4.296886 5.197364 4.153244 4.117833 4.654489 5.609215 3.807103 3.400155 4.031710 2.690553 2.961179 3.100517 0.000000 4.668606 4.208427 5.426454 3.656638 5.179272 5.272516 3.526930 2.549407 3.195214 3.726385 3.947503 2.199079 4.973520 5.828996 4.639463 4.695895 5.591040 6.548643 4.706146 4.289194 4.980966 3.196884 3.615697 3.683262 0.965567 0.000000 3.346966 3.119747 4.168704 3.263094 3.766432 3.860916 3.079144 2.278122 3.020973 3.287763 3.779338 2.104027 3.627286 4.466156 4.034884 3.780401 4.227295 5.171911 4.026877 3.669663 4.008045 1.704821 2.098483 2.192671 0.994723 1.578516 0.000000 6.353166 6.367933 7.283017 2.084911 3.485378 5.187494 6.281495 5.891034 3.058248 3.388513 7.160664 3.708834 3.185466 3.663569 0.965942 1.559889 4.497781 5.083174 4.381469 5.100671 4.214753 5.176917 5.569095 4.408123 4.993621 5.519556 4.917107 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1885,1.5492,.1501;-2.4809,.6243,-.0067;-2.9849,2.0942,.158;1.9268,-1.478,-.2367;1.2665,1.8577,-.3733;-.8685,1.828,-1.0102;-2.5082,-1.1563,-.2428;-1.9542,-1.4713,.5008;1.0653,-2.025,-.3472;.5042,-1.5971,-1.1018;-3.3321,-1.6576,-.2057;.5134,-1.9127,.498;1.8877,1.7422,.3823;2.3639,2.5772,.4725;3.1701,-.6108,-.0067;2.8064,.3008,.1072;-.0501,1.7521,-1.5523;-.1127,2.4338,-2.2332;-.4469,-.9446,-2.0968;-1.2907,-1.0584,-1.6113;-.2632,.0186,-2.0341;-.2435,1.0495,2.1035;-.9708,1.3313,1.5129;.5669,1.3179,1.6258;-.5082,-1.5901,1.6546;-.4577,-2.1202,2.4601;-.3761,-.64,1.9179;3.7219,-.579,-.7988; 0.8305918 0.6752818 0.6026027 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.91D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.775801286377 -688.775801286 1 6.863619097860e+02 -2.889814898297e+03 8.764573507784e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8541 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818850. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.38D-14 1.15D-09 XBig12= 3.73D+01 1.04D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.38D-14 1.15D-09 XBig12= 1.22D+00 1.69D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.18D-02 1.32D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.90D-05 4.77D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 3.67D-08 1.65D-05. 46 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 3.88D-11 4.88D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 2.80D-14 2.10D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 469 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.092 1.271 96.907 0.053 -0.889 94.281 93.282 1.409 90.679 -0.148 -1.648 87.827 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT8786S Tue Aug 1 13:21:54 2023 -19.17578 -19.14122 -19.13811 -19.13765 -19.13695 -19.13562 -19.13550 -19.13037 -19.12015 -1.08097 -1.03740 -1.03285 -1.02878 -1.02337 -1.02036 -1.01409 -1.01061 -1.00117 -0.57824 -0.56985 -0.55810 -0.55261 -0.54873 -0.54503 -0.54212 -0.53578 -0.53325 -0.52638 -0.45056 -0.43906 -0.42680 -0.41641 -0.41640 -0.40205 -0.40009 -0.39669 -0.37859 -0.34439 -0.33957 -0.33823 -0.33600 -0.33308 -0.33098 -0.32996 -0.32353 0.00083 0.03417 0.04162 0.05487 0.06803 0.07140 0.09167 0.10137 0.10341 0.10847 0.12475 0.12911 0.13173 0.14403 0.14824 0.15143 0.15540 0.16183 0.16755 0.17598 0.17936 0.19711 0.20204 0.20507 0.21177 0.21571 0.22050 0.23188 0.23961 0.24169 0.24890 0.25098 0.25403 0.25641 0.26327 0.26596 0.26963 0.27570 0.27989 0.28353 0.29722 0.29743 0.30378 0.30816 0.31306 0.34180 0.35552 0.36849 0.41749 0.43975 0.44386 0.45699 0.46494 0.47466 0.48839 0.50089 0.51878 0.52628 0.53939 0.54922 0.55325 0.55560 0.56635 0.58058 0.58404 0.59730 0.60359 0.61015 0.62427 0.64450 0.65340 0.66127 0.67289 0.68643 0.91418 0.92747 0.93191 0.94840 0.95507 0.96940 0.98301 1.00065 1.00341 1.00978 1.02704 1.02810 1.03939 1.04355 1.04865 1.05104 1.06210 1.06772 1.07774 1.08825 1.09386 1.10668 1.11401 1.11884 1.12933 1.15633 1.17106 1.18489 1.20421 1.24981 1.27196 1.27457 1.28477 1.29491 1.29732 1.31393 1.31627 1.34120 1.35042 1.35898 1.36740 1.38100 1.39942 1.41950 1.43322 1.44363 1.47358 1.48371 1.49920 1.51237 1.53545 1.54824 1.56150 1.56963 1.58155 1.59833 1.60016 1.61584 1.62281 1.65624 1.66146 1.69228 1.69851 1.70130 1.71035 1.75367 1.76167 1.77689 1.79897 1.82789 1.83047 1.85630 1.89247 2.00775 2.02893 2.03528 2.04383 2.05005 2.05402 2.18841 2.19544 2.22159 2.25855 2.27346 2.30010 2.31249 2.33205 2.35494 2.36933 2.38176 2.40473 2.44254 2.48244 2.54542 2.55527 2.56549 2.57814 2.58981 2.61945 2.66807 2.68415 2.69143 2.70853 2.72673 2.73742 2.77013 2.79098 2.80895 2.83932 2.85183 2.88343 2.91303 3.07480 3.08126 3.08854 3.09300 3.10302 3.10531 3.11380 3.13300 3.14105 3.14818 3.15990 3.16379 3.17600 3.18302 3.19312 3.19982 3.26812 3.28213 3.28819 3.30596 3.31298 3.32437 3.33383 3.34144 3.35126 3.39264 3.51768 3.65704 3.67490 3.69558 3.70615 3.71710 3.72288 3.72659 3.75932 3.85317 3.89183 3.89949 3.90442 3.91664 3.92222 3.92388 3.93668 3.94887 3.97441 4.95563 4.98966 5.00655 5.01829 5.02968 5.04035 5.04415 5.06394 5.16154 5.36407 5.39732 5.40916 5.42500 5.45341 5.46078 5.49509 5.50413 5.63817 5.64108 5.65282 5.65824 5.66418 5.67187 5.70497 5.72058 5.72480 5.75206 49.85790 49.89901 49.91704 49.92050 49.92129 49.92488 49.93258 49.93943 49.97186 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.744053 0.389394 0.369670 0.520008 0.382676 0.396831 -0.724024 0.375260 -0.643878 0.462820 0.376547 0.470569 -0.710517 0.351650 -0.745546 0.425537 -0.724743 0.355910 -0.703183 0.365651 0.385563 -0.727403 0.370351 0.365470 -0.773584 0.370915 0.427373 0.334734 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 19 22 25 O O O O O O O O O 0.015011 0.027783 0.809519 0.023810 0.014725 0.027999 0.048031 0.008419 0.024704 1.00000 -1.05478759e+00 1.09196229e+00 -5.98258295e-01 1.00091851e+02 1.27088337e+00 9.69067057e+01 5.29153567e-02 -8.89485548e-01 9.42813651e+01 -13.6062 -10.4243 -0.0013 -0.0011 0.0006 15.2650 46.0304 55.5044 67.2958 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 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oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 638.2370737715 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0281197431 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.982606 0.000000 0.965008 1.562515 0.000000 5.123409 4.888824 6.086102 0.000000 3.507977 3.962131 4.290938 3.403235 0.000000 1.779438 2.248436 2.432001 4.397899 2.228146 0.000000 2.752542 1.796436 3.309579 4.446656 4.832154 3.490465 0.000000 3.049816 2.219612 3.727210 3.950488 4.713765 3.787749 0.979309 0.000000 4.858925 4.439613 5.798802 1.026450 3.888025 4.361682 3.679023 3.184816 0.000000 4.326352 3.878784 5.233189 1.669195 3.612145 3.691048 3.163371 2.937372 1.033084 0.000000 3.423167 2.443628 3.785273 5.262081 5.790742 4.343455 0.965143 1.559626 4.414990 3.940089 0.000000 4.405163 3.956849 5.329873 1.651201 3.942357 4.263369 3.201669 2.506757 1.015645 1.630615 3.917659 0.000000 4.087370 4.526126 4.890433 3.279398 0.985052 3.089225 5.302472 5.010105 3.924306 3.907359 6.257076 3.906406 0.000000 4.678119 5.245506 5.379733 4.139892 1.561197 3.634301 6.179642 5.919234 4.851624 4.833355 7.130068 4.856306 0.965453 0.000000 5.779682 5.784429 6.725142 1.533309 3.138741 4.823371 5.709378 5.220854 2.558627 3.046192 6.589007 3.001355 2.707777 3.323001 0.000000 5.148681 5.298391 6.062762 2.014019 2.241924 4.133469 5.521823 5.094973 2.940640 3.219275 6.450933 3.210928 1.731214 2.347548 0.988037 0.000000 2.740774 3.093413 3.413911 4.009080 1.770439 0.984539 4.026881 4.269792 4.118599 3.424551 4.920447 4.236926 2.738244 3.256962 4.282757 3.608294 0.000000 3.282002 3.720170 3.752682 4.842314 2.386009 1.560123 4.752796 5.110371 4.982530 4.231909 5.587033 5.171367 3.364664 3.670790 5.000371 4.306769 0.965552 0.000000 3.781703 3.311721 4.556311 3.062485 3.709320 3.007597 2.780551 3.049158 2.552458 1.523306 3.522727 2.931254 4.337660 5.186969 4.190813 4.122198 2.779615 3.397644 0.000000 3.272319 2.612007 3.992366 3.523917 4.071325 2.978358 1.834242 2.251989 2.843052 1.942085 2.549870 2.904033 4.681910 5.560200 4.761784 4.646191 3.072728 3.737677 0.980260 0.000000 3.289410 3.065174 4.064562 3.204148 2.912085 2.165265 3.103111 3.391932 2.964259 2.017112 3.946025 3.277845 3.665521 4.441910 4.036613 3.753277 1.811770 2.428045 0.982598 1.547477 0.000000 2.801472 3.104802 3.520094 4.071296 3.011307 3.269822 3.936974 3.442368 4.143856 4.223474 4.711738 3.453278 2.825664 3.434029 4.343077 3.721224 3.727683 4.554140 4.654124 4.397675 4.264129 0.000000 1.840473 2.255991 2.544410 4.398799 2.973244 2.573523 3.410924 3.137867 4.343980 4.193780 4.178877 3.708914 3.101286 3.708729 4.819517 4.159886 3.227954 3.998087 4.299347 3.946306 3.847693 0.978348 0.000000 3.134183 3.526360 3.920680 3.624329 2.185714 3.044499 4.366892 3.924480 3.913600 3.992636 5.235494 3.422215 1.863018 2.478937 3.627900 2.890661 3.266384 4.074158 4.472675 4.424511 3.971393 0.978253 1.541858 0.000000 3.865475 3.399292 4.684758 3.085306 4.376026 4.349032 2.790761 1.853752 2.583094 2.936496 3.382285 1.576568 4.296886 5.197364 4.153244 4.117833 4.654489 5.609215 3.807103 3.400155 4.031710 2.690553 2.961179 3.100517 0.000000 4.668606 4.208427 5.426454 3.656638 5.179272 5.272516 3.526930 2.549407 3.195214 3.726385 3.947503 2.199079 4.973520 5.828996 4.639463 4.695895 5.591040 6.548643 4.706146 4.289194 4.980966 3.196884 3.615697 3.683262 0.965567 0.000000 3.346966 3.119747 4.168704 3.263094 3.766432 3.860916 3.079144 2.278122 3.020973 3.287763 3.779338 2.104027 3.627286 4.466156 4.034884 3.780401 4.227295 5.171911 4.026877 3.669663 4.008045 1.704821 2.098483 2.192671 0.994723 1.578516 0.000000 6.353166 6.367933 7.283017 2.084911 3.485378 5.187494 6.281495 5.891034 3.058248 3.388513 7.160664 3.708834 3.185466 3.663569 0.965942 1.559889 4.497781 5.083174 4.381469 5.100671 4.214753 5.176917 5.569095 4.408123 4.993621 5.519556 4.917107 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1885,1.5492,.1501;-2.4809,.6243,-.0067;-2.9849,2.0942,.158;1.9268,-1.478,-.2367;1.2665,1.8577,-.3733;-.8685,1.828,-1.0102;-2.5082,-1.1563,-.2428;-1.9542,-1.4713,.5008;1.0653,-2.025,-.3472;.5042,-1.5971,-1.1018;-3.3321,-1.6576,-.2057;.5134,-1.9127,.498;1.8877,1.7422,.3823;2.3639,2.5772,.4725;3.1701,-.6108,-.0067;2.8064,.3008,.1072;-.0501,1.7521,-1.5523;-.1127,2.4338,-2.2332;-.4469,-.9446,-2.0968;-1.2907,-1.0584,-1.6113;-.2632,.0186,-2.0341;-.2435,1.0495,2.1035;-.9708,1.3313,1.5129;.5669,1.3179,1.6258;-.5082,-1.5901,1.6546;-.4577,-2.1202,2.4601;-.3761,-.64,1.9179;3.7219,-.579,-.7988; 0.8305918 0.6752818 0.6026027 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.91D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.775801286382 -688.775801286 1 6.863619034966e+02 -2.889814896932e+03 8.764573557023e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT143.100S Tue Aug 1 13:22:13 2023 -19.17578 -19.14122 -19.13811 -19.13765 -19.13695 -19.13562 -19.13550 -19.13037 -19.12015 -1.08097 -1.03740 -1.03285 -1.02878 -1.02337 -1.02036 -1.01409 -1.01061 -1.00117 -0.57824 -0.56985 -0.55810 -0.55261 -0.54873 -0.54503 -0.54212 -0.53578 -0.53325 -0.52638 -0.45056 -0.43906 -0.42680 -0.41641 -0.41640 -0.40205 -0.40009 -0.39669 -0.37859 -0.34439 -0.33957 -0.33823 -0.33600 -0.33308 -0.33098 -0.32996 -0.32353 0.00083 0.03417 0.04162 0.05487 0.06803 0.07140 0.09167 0.10137 0.10341 0.10847 0.12475 0.12911 0.13173 0.14403 0.14824 0.15143 0.15540 0.16183 0.16755 0.17598 0.17936 0.19711 0.20204 0.20507 0.21177 0.21571 0.22050 0.23188 0.23961 0.24169 0.24890 0.25098 0.25403 0.25641 0.26327 0.26596 0.26963 0.27570 0.27989 0.28353 0.29722 0.29743 0.30378 0.30816 0.31306 0.34180 0.35552 0.36849 0.41749 0.43975 0.44386 0.45699 0.46494 0.47466 0.48839 0.50089 0.51878 0.52628 0.53939 0.54922 0.55324 0.55560 0.56635 0.58058 0.58404 0.59730 0.60359 0.61015 0.62427 0.64450 0.65340 0.66127 0.67289 0.68643 0.91418 0.92747 0.93191 0.94840 0.95507 0.96940 0.98301 1.00065 1.00341 1.00978 1.02704 1.02810 1.03939 1.04355 1.04865 1.05104 1.06210 1.06772 1.07774 1.08825 1.09386 1.10668 1.11401 1.11884 1.12933 1.15633 1.17106 1.18489 1.20421 1.24981 1.27196 1.27457 1.28477 1.29491 1.29732 1.31393 1.31627 1.34120 1.35042 1.35898 1.36740 1.38100 1.39942 1.41950 1.43322 1.44363 1.47358 1.48371 1.49920 1.51237 1.53545 1.54824 1.56150 1.56963 1.58155 1.59833 1.60016 1.61584 1.62281 1.65624 1.66146 1.69228 1.69851 1.70130 1.71035 1.75367 1.76167 1.77689 1.79897 1.82789 1.83047 1.85630 1.89247 2.00775 2.02893 2.03528 2.04383 2.05005 2.05402 2.18841 2.19544 2.22159 2.25855 2.27346 2.30010 2.31249 2.33205 2.35494 2.36933 2.38176 2.40473 2.44254 2.48244 2.54542 2.55527 2.56549 2.57814 2.58981 2.61945 2.66807 2.68415 2.69143 2.70853 2.72673 2.73742 2.77013 2.79098 2.80895 2.83932 2.85183 2.88343 2.91303 3.07480 3.08126 3.08854 3.09300 3.10302 3.10531 3.11380 3.13300 3.14105 3.14818 3.15990 3.16379 3.17600 3.18302 3.19312 3.19982 3.26812 3.28213 3.28819 3.30596 3.31298 3.32437 3.33383 3.34144 3.35126 3.39264 3.51768 3.65704 3.67490 3.69558 3.70615 3.71709 3.72288 3.72659 3.75932 3.85317 3.89183 3.89949 3.90442 3.91664 3.92222 3.92388 3.93668 3.94887 3.97441 4.95563 4.98966 5.00655 5.01829 5.02968 5.04035 5.04415 5.06394 5.16154 5.36408 5.39732 5.40916 5.42500 5.45341 5.46078 5.49509 5.50413 5.63817 5.64108 5.65282 5.65824 5.66418 5.67187 5.70498 5.72058 5.72480 5.75206 49.85790 49.89901 49.91704 49.92050 49.92129 49.92488 49.93258 49.93943 49.97186 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.744053 0.389394 0.369670 0.520008 0.382676 0.396832 -0.724024 0.375260 -0.643878 0.462820 0.376547 0.470569 -0.710516 0.351650 -0.745546 0.425537 -0.724743 0.355911 -0.703182 0.365651 0.385562 -0.727403 0.370351 0.365470 -0.773584 0.370915 0.427373 0.334734 1.00000 -2.6810 2.7755 -1.5206 4.1477 -25.9179 -36.3930 -60.1250 7.4619 -6.5151 -16.9323 14.8941 4.4190 -19.3130 7.4619 -6.5151 -16.9323 -43.0998 43.8944 1.6658 -14.1480 18.1955 -24.7157 5.8866 -3.9564 0.2411 12.0584 -720.0113 -669.6385 -669.2337 57.9157 -96.3727 65.6532 -96.4886 -15.8558 -155.4653 -182.3926 -279.5670 -183.5505 26.4500 4.6084 3.9120 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ04 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF1water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7758013 RMSD=3.140e-09 Dipole=-1.195038,-1.0668953,0.3106261 Quadrupole=9.3532721,9.1985035,-18.5517756,-6.3636655,3.6648515,-8.3935085 PG=C01 [X(H19O9)] 0 -2.321217026 -1.2306771001 -0.5739906022 0 -2.5256866855 -0.3325176432 -0.2319152096 0 -3.1675761331 -1.6680537152 -0.7276731174 0 2.0535842376 1.1618748838 0.6033504266 0 1.0466622514 -2.0313125386 -0.0062967832 0 -1.1078061777 -1.894880906 0.5453249667 0 -2.3835484988 1.3499583842 0.381478515 0 -1.7571466288 1.749650211 -0.2564193911 0 1.247889626 1.7672155276 0.7983322315 0 0.6022052519 1.2563896086 1.4223611964 0 -3.1478913882 1.9377318949 0.4239390969 0 0.7382628447 1.8984416259 -0.0703425348 0 1.7200640511 -1.8303539326 -0.6965669509 0 2.1122977624 -2.6760701298 -0.9475968351 0 3.2125091247 0.2274423103 0.2362459928 0 2.7642639996 -0.59257773 -0.0844737735 0 -0.3194334199 -2.0279101325 1.1198589022 0 -0.491938808 -2.8260926309 1.6350654905 0 -0.4680859052 0.5209699304 2.2186631311 0 -1.2656191623 0.82915054 1.739210131 0 -0.3811119248 -0.4219385279 1.956256433 0 -0.2231588898 -0.5544227095 -2.302886233 0 -1.0091776229 -0.8700670033 -1.8132863763 0 0.5256700197 -1.0072717464 -1.8656662234 0 -0.2409565494 1.9442095505 -1.3050902767 0 -0.0886637613 2.6227516244 -1.9749462289 0 -0.1919296798 1.0620607413 -1.7621279424 0 3.7103341425 -0.032552205 1.0221323964 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3212,-1.2307,-.574;-2.5257,-.3325,-.2319;-3.1676,-1.6681,-.7277;2.0536,1.1619,.6034;1.0467,-2.0313,-.0063;-1.1078,-1.8949,.5453;-2.3835,1.35,.3815;-1.7571,1.7496,-.2564;1.2479,1.7672,.7983;.6022,1.2564,1.4224;-3.1479,1.9377,.4239;.7383,1.8984,-.0703;1.7201,-1.8304,-.6966;2.1123,-2.6761,-.9476;3.2125,.2274,.2362;2.7643,-.5926,-.0845;-.3194,-2.0279,1.1199;-.4919,-2.8261,1.6351;-.4681,.521,2.2187;-1.2656,.8292,1.7392;-.3811,-.4219,1.9563;-.2232,-.5544,-2.3029;-1.0092,-.8701,-1.8133;.5257,-1.0073,-1.8657;-.241,1.9442,-1.3051;-.0887,2.6228,-1.9749;-.1919,1.0621,-1.7621;3.7103,-.0326,1.0221; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 638.2370737715 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0281197431 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.982606 0.000000 0.965008 1.562515 0.000000 5.123409 4.888824 6.086102 0.000000 3.507977 3.962131 4.290938 3.403235 0.000000 1.779438 2.248436 2.432001 4.397899 2.228146 0.000000 2.752542 1.796436 3.309579 4.446656 4.832154 3.490465 0.000000 3.049816 2.219612 3.727210 3.950488 4.713765 3.787749 0.979309 0.000000 4.858925 4.439613 5.798802 1.026450 3.888025 4.361682 3.679023 3.184816 0.000000 4.326352 3.878784 5.233189 1.669195 3.612145 3.691048 3.163371 2.937372 1.033084 0.000000 3.423167 2.443628 3.785273 5.262081 5.790742 4.343455 0.965143 1.559626 4.414990 3.940089 0.000000 4.405163 3.956849 5.329873 1.651201 3.942357 4.263369 3.201669 2.506757 1.015645 1.630615 3.917659 0.000000 4.087370 4.526126 4.890433 3.279398 0.985052 3.089225 5.302472 5.010105 3.924306 3.907359 6.257076 3.906406 0.000000 4.678119 5.245506 5.379733 4.139892 1.561197 3.634301 6.179642 5.919234 4.851624 4.833355 7.130068 4.856306 0.965453 0.000000 5.779682 5.784429 6.725142 1.533309 3.138741 4.823371 5.709378 5.220854 2.558627 3.046192 6.589007 3.001355 2.707777 3.323001 0.000000 5.148681 5.298391 6.062762 2.014019 2.241924 4.133469 5.521823 5.094973 2.940640 3.219275 6.450933 3.210928 1.731214 2.347548 0.988037 0.000000 2.740774 3.093413 3.413911 4.009080 1.770439 0.984539 4.026881 4.269792 4.118599 3.424551 4.920447 4.236926 2.738244 3.256962 4.282757 3.608294 0.000000 3.282002 3.720170 3.752682 4.842314 2.386009 1.560123 4.752796 5.110371 4.982530 4.231909 5.587033 5.171367 3.364664 3.670790 5.000371 4.306769 0.965552 0.000000 3.781703 3.311721 4.556311 3.062485 3.709320 3.007597 2.780551 3.049158 2.552458 1.523306 3.522727 2.931254 4.337660 5.186969 4.190813 4.122198 2.779615 3.397644 0.000000 3.272319 2.612007 3.992366 3.523917 4.071325 2.978358 1.834242 2.251989 2.843052 1.942085 2.549870 2.904033 4.681910 5.560200 4.761784 4.646191 3.072728 3.737677 0.980260 0.000000 3.289410 3.065174 4.064562 3.204148 2.912085 2.165265 3.103111 3.391932 2.964259 2.017112 3.946025 3.277845 3.665521 4.441910 4.036613 3.753277 1.811770 2.428045 0.982598 1.547477 0.000000 2.801472 3.104802 3.520094 4.071296 3.011307 3.269822 3.936974 3.442368 4.143856 4.223474 4.711738 3.453278 2.825664 3.434029 4.343077 3.721224 3.727683 4.554140 4.654124 4.397675 4.264129 0.000000 1.840473 2.255991 2.544410 4.398799 2.973244 2.573523 3.410924 3.137867 4.343980 4.193780 4.178877 3.708914 3.101286 3.708729 4.819517 4.159886 3.227954 3.998087 4.299347 3.946306 3.847693 0.978348 0.000000 3.134183 3.526360 3.920680 3.624329 2.185714 3.044499 4.366892 3.924480 3.913600 3.992636 5.235494 3.422215 1.863018 2.478937 3.627900 2.890661 3.266384 4.074158 4.472675 4.424511 3.971393 0.978253 1.541858 0.000000 3.865475 3.399292 4.684758 3.085306 4.376026 4.349032 2.790761 1.853752 2.583094 2.936496 3.382285 1.576568 4.296886 5.197364 4.153244 4.117833 4.654489 5.609215 3.807103 3.400155 4.031710 2.690553 2.961179 3.100517 0.000000 4.668606 4.208427 5.426454 3.656638 5.179272 5.272516 3.526930 2.549407 3.195214 3.726385 3.947503 2.199079 4.973520 5.828996 4.639463 4.695895 5.591040 6.548643 4.706146 4.289194 4.980966 3.196884 3.615697 3.683262 0.965567 0.000000 3.346966 3.119747 4.168704 3.263094 3.766432 3.860916 3.079144 2.278122 3.020973 3.287763 3.779338 2.104027 3.627286 4.466156 4.034884 3.780401 4.227295 5.171911 4.026877 3.669663 4.008045 1.704821 2.098483 2.192671 0.994723 1.578516 0.000000 6.353166 6.367933 7.283017 2.084911 3.485378 5.187494 6.281495 5.891034 3.058248 3.388513 7.160664 3.708834 3.185466 3.663569 0.965942 1.559889 4.497781 5.083174 4.381469 5.100671 4.214753 5.176917 5.569095 4.408123 4.993621 5.519556 4.917107 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1885,1.5492,.1501;-2.4809,.6243,-.0067;-2.9849,2.0942,.158;1.9268,-1.478,-.2367;1.2665,1.8577,-.3733;-.8685,1.828,-1.0102;-2.5082,-1.1563,-.2428;-1.9542,-1.4713,.5008;1.0653,-2.025,-.3472;.5042,-1.5971,-1.1018;-3.3321,-1.6576,-.2057;.5134,-1.9127,.498;1.8877,1.7422,.3823;2.3639,2.5772,.4725;3.1701,-.6108,-.0067;2.8064,.3008,.1072;-.0501,1.7521,-1.5523;-.1127,2.4338,-2.2332;-.4469,-.9446,-2.0968;-1.2907,-1.0584,-1.6113;-.2632,.0186,-2.0341;-.2435,1.0495,2.1035;-.9708,1.3313,1.5129;.5669,1.3179,1.6258;-.5082,-1.5901,1.6546;-.4577,-2.1202,2.4601;-.3761,-.64,1.9179;3.7219,-.579,-.7988; 0.8305918 0.6752818 0.6026027 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.91D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.775801286382 -688.775801286 1 6.863619034966e+02 -2.889814896932e+03 8.764573557023e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1778.200S Tue Aug 1 13:26:25 2023 -19.17578 -19.14122 -19.13811 -19.13765 -19.13695 -19.13562 -19.13550 -19.13037 -19.12015 -1.08097 -1.03740 -1.03285 -1.02878 -1.02337 -1.02036 -1.01409 -1.01061 -1.00117 -0.57824 -0.56985 -0.55810 -0.55261 -0.54873 -0.54503 -0.54212 -0.53578 -0.53325 -0.52638 -0.45056 -0.43906 -0.42680 -0.41641 -0.41640 -0.40205 -0.40009 -0.39669 -0.37859 -0.34439 -0.33957 -0.33823 -0.33600 -0.33308 -0.33098 -0.32996 -0.32353 0.00083 0.03417 0.04162 0.05487 0.06803 0.07140 0.09167 0.10137 0.10341 0.10847 0.12475 0.12911 0.13173 0.14403 0.14824 0.15143 0.15540 0.16183 0.16755 0.17598 0.17936 0.19711 0.20204 0.20507 0.21177 0.21571 0.22050 0.23188 0.23961 0.24169 0.24890 0.25098 0.25403 0.25641 0.26327 0.26596 0.26963 0.27570 0.27989 0.28353 0.29722 0.29743 0.30378 0.30816 0.31306 0.34180 0.35552 0.36849 0.41749 0.43975 0.44386 0.45699 0.46494 0.47466 0.48839 0.50089 0.51878 0.52628 0.53939 0.54922 0.55324 0.55560 0.56635 0.58058 0.58404 0.59730 0.60359 0.61015 0.62427 0.64450 0.65340 0.66127 0.67289 0.68643 0.91418 0.92747 0.93191 0.94840 0.95507 0.96940 0.98301 1.00065 1.00341 1.00978 1.02704 1.02810 1.03939 1.04355 1.04865 1.05104 1.06210 1.06772 1.07774 1.08825 1.09386 1.10668 1.11401 1.11884 1.12933 1.15633 1.17106 1.18489 1.20421 1.24981 1.27196 1.27457 1.28477 1.29491 1.29732 1.31393 1.31627 1.34120 1.35042 1.35898 1.36740 1.38100 1.39942 1.41950 1.43322 1.44363 1.47358 1.48371 1.49920 1.51237 1.53545 1.54824 1.56150 1.56963 1.58155 1.59833 1.60016 1.61584 1.62281 1.65624 1.66146 1.69228 1.69851 1.70130 1.71035 1.75367 1.76167 1.77689 1.79897 1.82789 1.83047 1.85630 1.89247 2.00775 2.02893 2.03528 2.04383 2.05005 2.05402 2.18841 2.19544 2.22159 2.25855 2.27346 2.30010 2.31249 2.33205 2.35494 2.36933 2.38176 2.40473 2.44254 2.48244 2.54542 2.55527 2.56549 2.57814 2.58981 2.61945 2.66807 2.68415 2.69143 2.70853 2.72673 2.73742 2.77013 2.79098 2.80895 2.83932 2.85183 2.88343 2.91303 3.07480 3.08126 3.08854 3.09300 3.10302 3.10531 3.11380 3.13300 3.14105 3.14818 3.15990 3.16379 3.17600 3.18302 3.19312 3.19982 3.26812 3.28213 3.28819 3.30596 3.31298 3.32437 3.33383 3.34144 3.35126 3.39264 3.51768 3.65704 3.67490 3.69558 3.70615 3.71709 3.72288 3.72659 3.75932 3.85317 3.89183 3.89949 3.90442 3.91664 3.92222 3.92388 3.93668 3.94887 3.97441 4.95563 4.98966 5.00655 5.01829 5.02968 5.04035 5.04415 5.06394 5.16154 5.36408 5.39732 5.40916 5.42500 5.45341 5.46078 5.49509 5.50413 5.63817 5.64108 5.65282 5.65824 5.66418 5.67187 5.70498 5.72058 5.72480 5.75206 49.85790 49.89901 49.91704 49.92050 49.92129 49.92488 49.93258 49.93943 49.97186 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.744053 0.389394 0.369670 0.520008 0.382676 0.396832 -0.724024 0.375260 -0.643878 0.462820 0.376547 0.470569 -0.710516 0.351650 -0.745546 0.425537 -0.724743 0.355911 -0.703182 0.365651 0.385562 -0.727403 0.370351 0.365470 -0.773584 0.370915 0.427373 0.334734 1.00000 -2.6810 2.7755 -1.5206 4.1477 -25.9179 -36.3930 -60.1250 7.4619 -6.5151 -16.9323 14.8941 4.4190 -19.3130 7.4619 -6.5151 -16.9323 -43.0998 43.8944 1.6658 -14.1480 18.1955 -24.7157 5.8866 -3.9564 0.2411 12.0584 -720.0113 -669.6385 -669.2337 57.9157 -96.3727 65.6532 -96.4886 -15.8558 -155.4653 -182.3926 -279.5670 -183.5505 26.4500 4.6084 3.9120 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ04 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF1 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7758013 RMSD=3.140e-09 Dipole=-1.195038,-1.0668953,0.3106261 Quadrupole=9.3532721,9.1985035,-18.5517756,-6.3636655,3.6648515,-8.3935085 PG=C01 [X(H19O9)] 0 -2.321217026 -1.2306771001 -0.5739906022 0 -2.5256866855 -0.3325176432 -0.2319152096 0 -3.1675761331 -1.6680537152 -0.7276731174 0 2.0535842376 1.1618748838 0.6033504266 0 1.0466622514 -2.0313125386 -0.0062967832 0 -1.1078061777 -1.894880906 0.5453249667 0 -2.3835484988 1.3499583842 0.381478515 0 -1.7571466288 1.749650211 -0.2564193911 0 1.247889626 1.7672155276 0.7983322315 0 0.6022052519 1.2563896086 1.4223611964 0 -3.1478913882 1.9377318949 0.4239390969 0 0.7382628447 1.8984416259 -0.0703425348 0 1.7200640511 -1.8303539326 -0.6965669509 0 2.1122977624 -2.6760701298 -0.9475968351 0 3.2125091247 0.2274423103 0.2362459928 0 2.7642639996 -0.59257773 -0.0844737735 0 -0.3194334199 -2.0279101325 1.1198589022 0 -0.491938808 -2.8260926309 1.6350654905 0 -0.4680859052 0.5209699304 2.2186631311 0 -1.2656191623 0.82915054 1.739210131 0 -0.3811119248 -0.4219385279 1.956256433 0 -0.2231588898 -0.5544227095 -2.302886233 0 -1.0091776229 -0.8700670033 -1.8132863763 0 0.5256700197 -1.0072717464 -1.8656662234 0 -0.2409565494 1.9442095505 -1.3050902767 0 -0.0886637613 2.6227516244 -1.9749462289 0 -0.1919296798 1.0620607413 -1.7621279424 0 3.7103341425 -0.032552205 1.0221323964 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3212,-1.2307,-.574;-2.5257,-.3325,-.2319;-3.1676,-1.6681,-.7277;2.0536,1.1619,.6034;1.0467,-2.0313,-.0063;-1.1078,-1.8949,.5453;-2.3835,1.35,.3815;-1.7571,1.7496,-.2564;1.2479,1.7672,.7983;.6022,1.2564,1.4224;-3.1479,1.9377,.4239;.7383,1.8984,-.0703;1.7201,-1.8304,-.6966;2.1123,-2.6761,-.9476;3.2125,.2274,.2362;2.7643,-.5926,-.0845;-.3194,-2.0279,1.1199;-.4919,-2.8261,1.6351;-.4681,.521,2.2187;-1.2656,.8292,1.7392;-.3811,-.4219,1.9563;-.2232,-.5544,-2.3029;-1.0092,-.8701,-1.8133;.5257,-1.0073,-1.8657;-.241,1.9442,-1.3051;-.0887,2.6228,-1.9749;-.1919,1.0621,-1.7621;3.7103,-.0326,1.0221; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point basicity/ CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 522 A 522 731 576 45 45 638.2370737715 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0281197431 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.982606 0.000000 0.965008 1.562515 0.000000 5.123409 4.888824 6.086102 0.000000 3.507977 3.962131 4.290938 3.403235 0.000000 1.779438 2.248436 2.432001 4.397899 2.228146 0.000000 2.752542 1.796436 3.309579 4.446656 4.832154 3.490465 0.000000 3.049816 2.219612 3.727210 3.950488 4.713765 3.787749 0.979309 0.000000 4.858925 4.439613 5.798802 1.026450 3.888025 4.361682 3.679023 3.184816 0.000000 4.326352 3.878784 5.233189 1.669195 3.612145 3.691048 3.163371 2.937372 1.033084 0.000000 3.423167 2.443628 3.785273 5.262081 5.790742 4.343455 0.965143 1.559626 4.414990 3.940089 0.000000 4.405163 3.956849 5.329873 1.651201 3.942357 4.263369 3.201669 2.506757 1.015645 1.630615 3.917659 0.000000 4.087370 4.526126 4.890433 3.279398 0.985052 3.089225 5.302472 5.010105 3.924306 3.907359 6.257076 3.906406 0.000000 4.678119 5.245506 5.379733 4.139892 1.561197 3.634301 6.179642 5.919234 4.851624 4.833355 7.130068 4.856306 0.965453 0.000000 5.779682 5.784429 6.725142 1.533309 3.138741 4.823371 5.709378 5.220854 2.558627 3.046192 6.589007 3.001355 2.707777 3.323001 0.000000 5.148681 5.298391 6.062762 2.014019 2.241924 4.133469 5.521823 5.094973 2.940640 3.219275 6.450933 3.210928 1.731214 2.347548 0.988037 0.000000 2.740774 3.093413 3.413911 4.009080 1.770439 0.984539 4.026881 4.269792 4.118599 3.424551 4.920447 4.236926 2.738244 3.256962 4.282757 3.608294 0.000000 3.282002 3.720170 3.752682 4.842314 2.386009 1.560123 4.752796 5.110371 4.982530 4.231909 5.587033 5.171367 3.364664 3.670790 5.000371 4.306769 0.965552 0.000000 3.781703 3.311721 4.556311 3.062485 3.709320 3.007597 2.780551 3.049158 2.552458 1.523306 3.522727 2.931254 4.337660 5.186969 4.190813 4.122198 2.779615 3.397644 0.000000 3.272319 2.612007 3.992366 3.523917 4.071325 2.978358 1.834242 2.251989 2.843052 1.942085 2.549870 2.904033 4.681910 5.560200 4.761784 4.646191 3.072728 3.737677 0.980260 0.000000 3.289410 3.065174 4.064562 3.204148 2.912085 2.165265 3.103111 3.391932 2.964259 2.017112 3.946025 3.277845 3.665521 4.441910 4.036613 3.753277 1.811770 2.428045 0.982598 1.547477 0.000000 2.801472 3.104802 3.520094 4.071296 3.011307 3.269822 3.936974 3.442368 4.143856 4.223474 4.711738 3.453278 2.825664 3.434029 4.343077 3.721224 3.727683 4.554140 4.654124 4.397675 4.264129 0.000000 1.840473 2.255991 2.544410 4.398799 2.973244 2.573523 3.410924 3.137867 4.343980 4.193780 4.178877 3.708914 3.101286 3.708729 4.819517 4.159886 3.227954 3.998087 4.299347 3.946306 3.847693 0.978348 0.000000 3.134183 3.526360 3.920680 3.624329 2.185714 3.044499 4.366892 3.924480 3.913600 3.992636 5.235494 3.422215 1.863018 2.478937 3.627900 2.890661 3.266384 4.074158 4.472675 4.424511 3.971393 0.978253 1.541858 0.000000 3.865475 3.399292 4.684758 3.085306 4.376026 4.349032 2.790761 1.853752 2.583094 2.936496 3.382285 1.576568 4.296886 5.197364 4.153244 4.117833 4.654489 5.609215 3.807103 3.400155 4.031710 2.690553 2.961179 3.100517 0.000000 4.668606 4.208427 5.426454 3.656638 5.179272 5.272516 3.526930 2.549407 3.195214 3.726385 3.947503 2.199079 4.973520 5.828996 4.639463 4.695895 5.591040 6.548643 4.706146 4.289194 4.980966 3.196884 3.615697 3.683262 0.965567 0.000000 3.346966 3.119747 4.168704 3.263094 3.766432 3.860916 3.079144 2.278122 3.020973 3.287763 3.779338 2.104027 3.627286 4.466156 4.034884 3.780401 4.227295 5.171911 4.026877 3.669663 4.008045 1.704821 2.098483 2.192671 0.994723 1.578516 0.000000 6.353166 6.367933 7.283017 2.084911 3.485378 5.187494 6.281495 5.891034 3.058248 3.388513 7.160664 3.708834 3.185466 3.663569 0.965942 1.559889 4.497781 5.083174 4.381469 5.100671 4.214753 5.176917 5.569095 4.408123 4.993621 5.519556 4.917107 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1885,1.5492,.1501;-2.4809,.6243,-.0067;-2.9849,2.0942,.158;1.9268,-1.478,-.2367;1.2665,1.8577,-.3733;-.8685,1.828,-1.0102;-2.5082,-1.1563,-.2428;-1.9542,-1.4713,.5008;1.0653,-2.025,-.3472;.5042,-1.5971,-1.1018;-3.3321,-1.6576,-.2057;.5134,-1.9127,.498;1.8877,1.7422,.3823;2.3639,2.5772,.4725;3.1701,-.6108,-.0067;2.8064,.3008,.1072;-.0501,1.7521,-1.5523;-.1127,2.4338,-2.2332;-.4469,-.9446,-2.0968;-1.2907,-1.0584,-1.6113;-.2632,.0186,-2.0341;-.2435,1.0495,2.1035;-.9708,1.3313,1.5129;.5669,1.3179,1.6258;-.5082,-1.5901,1.6546;-.4577,-2.1202,2.4601;-.3761,-.64,1.9179;3.7219,-.579,-.7988; 0.8305918 0.6752818 0.6026027 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 522 RedAO= T EigKep= 1.03D-04 NBF= 522 NBsUse= 522 1.00D-06 EigRej= -1.00D+00 NBFU= 522 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 576 576 576 576 576 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.783245070738 -688.799743016588 -0.016497945850 -688.799801656625 -0.000058640037 -688.799812398146 -0.000010741521 -688.799817661890 -0.000005263744 -688.799817709676 -0.000000047786 -688.799817724919 -0.000000015243 -688.799817725059 -0.000000000140 -688.799817725 8 6.863026829036e+02 -2.889951347098e+03 8.766290100228e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414903608 LenY= 1414571256 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT2214.800S Tue Aug 1 13:31:03 2023 -19.17535 -19.14092 -19.13796 -19.13751 -19.13670 -19.13538 -19.13533 -19.13036 -19.12013 -1.08005 -1.03662 -1.03204 -1.02794 -1.02254 -1.01954 -1.01319 -1.00970 -1.00026 -0.57726 -0.56892 -0.55720 -0.55169 -0.54775 -0.54405 -0.54120 -0.53489 -0.53234 -0.52548 -0.45056 -0.43909 -0.42696 -0.41652 -0.41640 -0.40225 -0.40023 -0.39679 -0.37873 -0.34464 -0.33978 -0.33850 -0.33630 -0.33336 -0.33126 -0.33010 -0.32381 -0.00047 0.03236 0.03974 0.05344 0.06587 0.06940 0.09003 0.10031 0.10292 0.10771 0.12340 0.12818 0.13049 0.14171 0.14660 0.15010 0.15358 0.15981 0.16599 0.17458 0.17756 0.19407 0.20015 0.20313 0.20712 0.21265 0.21592 0.22858 0.23447 0.23692 0.24350 0.24642 0.25170 0.25427 0.25920 0.26374 0.26645 0.27254 0.27667 0.27948 0.29312 0.29377 0.30093 0.30309 0.30489 0.32819 0.34557 0.35181 0.40209 0.41736 0.42924 0.43831 0.45178 0.45467 0.46166 0.48156 0.48902 0.49578 0.49957 0.50351 0.51318 0.51564 0.51777 0.53363 0.53457 0.54195 0.55349 0.55780 0.56277 0.57001 0.58114 0.58431 0.60101 0.61768 0.63059 0.64449 0.64578 0.65780 0.67297 0.68113 0.68574 0.69512 0.70361 0.72424 0.73084 0.74002 0.74979 0.78552 0.79317 0.81282 0.82702 0.84098 0.84419 0.85186 0.85390 0.85581 0.86745 0.87106 0.87909 0.88345 0.88762 0.89404 0.90371 0.90755 0.91307 0.91949 0.92060 0.92948 0.94042 0.94969 0.95323 0.96177 0.96540 0.97332 0.98169 0.98885 0.99813 1.01150 1.01627 1.02620 1.03360 1.04723 1.05273 1.05411 1.06922 1.08033 1.09277 1.09865 1.10341 1.10987 1.12039 1.12551 1.13386 1.14464 1.15113 1.15766 1.17448 1.18739 1.19309 1.19826 1.21775 1.23124 1.23958 1.24429 1.25116 1.25865 1.27467 1.28285 1.28868 1.30068 1.30359 1.31724 1.33297 1.33936 1.34653 1.35739 1.36956 1.37455 1.39490 1.41544 1.42009 1.43250 1.44384 1.45952 1.48181 1.48863 1.50486 1.51048 1.51893 1.53089 1.54027 1.54771 1.55782 1.57053 1.58429 1.59859 1.61344 1.62332 1.63973 1.64278 1.67136 1.68313 1.71391 1.72679 1.74672 1.75576 1.76380 1.77698 1.79162 1.80141 1.85372 1.86983 1.89840 1.91884 1.94877 1.97268 1.99004 2.03707 2.07782 2.10320 2.10623 2.17411 2.19162 2.21936 2.22610 2.25735 2.27978 2.30119 2.30815 2.33910 2.34324 2.42753 2.71416 2.72230 2.72476 2.74541 2.75498 2.76702 2.77419 2.78601 2.79723 2.80261 2.82936 2.86284 2.88998 2.90679 2.95098 2.97946 3.00404 3.02773 3.05901 3.08287 3.10422 3.13911 3.15910 3.17783 3.19371 3.20038 3.23480 3.23975 3.25213 3.26391 3.27116 3.29144 3.31268 3.33809 3.34425 3.35021 3.35945 3.37302 3.38014 3.39383 3.39980 3.40754 3.42015 3.42506 3.42937 3.44074 3.44443 3.45662 3.46680 3.47189 3.47415 3.49381 3.50214 3.51265 3.51712 3.53148 3.53883 3.55896 3.56510 3.57417 3.58578 3.59562 3.60657 3.62674 3.77834 3.79265 3.80545 3.83527 3.84788 3.88285 3.92189 3.94401 3.96728 4.01168 4.01852 4.02630 4.03822 4.05796 4.07177 4.07788 4.11608 4.12676 4.13963 4.15517 4.16460 4.17167 4.18140 4.19827 4.21487 4.22177 4.23511 4.25911 4.32183 4.33906 4.35745 4.36147 4.36963 4.38978 4.41023 4.41159 4.42389 4.43694 4.61752 4.62821 4.63336 4.64465 4.65469 4.65857 4.69265 4.73912 4.75897 4.81666 4.83349 4.84556 4.85091 4.86163 4.87164 4.87929 4.89560 4.90727 4.91606 5.03288 5.05833 5.08453 5.10732 5.14403 5.16116 5.16282 5.17621 5.18483 5.20091 5.21278 5.22638 5.23523 5.24803 5.26116 5.27064 5.27500 5.28059 5.28764 5.30336 5.31387 5.31925 5.32600 5.34450 5.35454 5.36814 5.37481 5.38971 5.39706 5.41618 5.41830 5.42751 5.42846 5.43212 5.44523 5.45560 5.46851 5.47557 5.48161 5.52156 5.53529 5.55185 5.55551 5.57073 5.57513 5.58187 5.58933 5.59220 5.59749 5.60274 5.61471 5.62184 5.62888 5.64197 5.66711 5.68080 5.71974 5.72392 5.73311 5.75807 5.76744 5.78279 5.78320 5.79135 5.79932 5.83106 5.85856 5.89360 5.92581 5.93885 5.96595 6.73384 6.77870 6.93424 6.95040 6.95947 6.96792 6.98070 6.98688 6.99778 7.00354 7.00935 7.03078 7.04516 7.05325 7.07685 7.09438 7.11144 7.12618 7.19137 14.36257 14.36842 14.37424 14.37676 14.38627 14.39651 14.39760 14.40115 14.40442 14.40811 14.41555 14.42095 14.42910 14.43476 14.44033 14.44224 14.46023 14.46467 14.47018 14.47675 14.48467 14.48593 14.49235 14.49697 14.50457 14.50732 14.51939 14.66613 14.66747 14.67187 14.67752 14.68237 14.68839 14.69589 14.69847 14.84897 14.88881 15.03423 15.04066 15.05245 15.05446 15.06016 15.06348 15.06676 15.08093 49.99035 50.01960 50.02020 50.03197 50.04432 50.06039 50.07859 50.08117 50.10965 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.729826 0.421477 0.324862 0.619946 0.445605 0.444602 -0.693948 0.391423 -0.837418 0.605726 0.329907 0.567285 -0.733047 0.303340 -0.828362 0.501911 -0.743025 0.309042 -0.827611 0.386134 0.429203 -0.818240 0.402694 0.394765 -0.796804 0.328296 0.497850 0.304214 1.00000 -2.5227 2.5402 -1.4660 3.8686 -25.8520 -36.0454 -59.1550 7.1337 -6.2378 -16.4022 14.4988 4.3054 -18.8042 7.1337 -6.2378 -16.4022 -41.4599 41.7248 1.6865 -13.5181 17.1319 -23.8613 6.0580 -4.1816 0.1541 11.7296 -718.4860 -666.4956 -658.5817 54.7247 -92.0269 62.8305 -94.6010 -16.0578 -150.8380 -181.3763 -278.6625 -181.4466 26.8980 4.4479 4.2865 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ04 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF1 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7998177 RMSD=9.649e-09 Dipole=-1.1224001,-0.9795333,0.3118349 Quadrupole=9.1332273,8.9073445,-18.0405718,-6.0914376,3.5191545,-8.1052654 PG=C01 [X(H19O9)] 0 -2.321217026 -1.2306771001 -0.5739906022 0 -2.5256866855 -0.3325176432 -0.2319152096 0 -3.1675761331 -1.6680537152 -0.7276731174 0 2.0535842376 1.1618748838 0.6033504266 0 1.0466622514 -2.0313125386 -0.0062967832 0 -1.1078061777 -1.894880906 0.5453249667 0 -2.3835484988 1.3499583842 0.381478515 0 -1.7571466288 1.749650211 -0.2564193911 0 1.247889626 1.7672155276 0.7983322315 0 0.6022052519 1.2563896086 1.4223611964 0 -3.1478913882 1.9377318949 0.4239390969 0 0.7382628447 1.8984416259 -0.0703425348 0 1.7200640511 -1.8303539326 -0.6965669509 0 2.1122977624 -2.6760701298 -0.9475968351 0 3.2125091247 0.2274423103 0.2362459928 0 2.7642639996 -0.59257773 -0.0844737735 0 -0.3194334199 -2.0279101325 1.1198589022 0 -0.491938808 -2.8260926309 1.6350654905 0 -0.4680859052 0.5209699304 2.2186631311 0 -1.2656191623 0.82915054 1.739210131 0 -0.3811119248 -0.4219385279 1.956256433 0 -0.2231588898 -0.5544227095 -2.302886233 0 -1.0091776229 -0.8700670033 -1.8132863763 0 0.5256700197 -1.0072717464 -1.8656662234 0 -0.2409565494 1.9442095505 -1.3050902767 0 -0.0886637613 2.6227516244 -1.9749462289 0 -0.1919296798 1.0620607413 -1.7621279424 0 3.7103341425 -0.032552205 1.0221323964