Gaussian 16 GINC-CIBELES2-172 LAMSABHI Optimization basicity/ CONF58 gas EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 45 45 312 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(H19O9)] C1[X(H19O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 143.9946 1 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7819,.4877,-1.1762;-2.1281,.6666,-1.8616;-3.5902,.9362,-1.4332;1.4485,.968,.4614;3.9133,-1.9416,-1.1692;.6438,-1.8312,1.4515;-2.7083,1.7606,3.155;-3.1691,1.2795,3.8459;.6333,1.5055,.1007;-.2339,1.2068,.602;-2.5118,2.6305,3.5091;.4872,1.2716,-.8695;3.2349,-1.2632,-1.1594;2.4116,-1.6697,-1.4841;2.5206,.1034,.938;2.8987,-.433,.186;-.1047,-1.8977,.8526;-.7019,-1.1685,1.0891;-1.4504,.5982,1.112;-1.8949,1.0181,1.8859;-2.0894,.5816,.3564;.5932,-1.9106,-1.6665;.2888,-1.9739,-.7176;.2165,-2.6611,-2.1342;.0365,.6281,-2.2612;.4674,.9482,-3.0588;.2185,-.3413,-2.1919;3.2511,.5582,1.3666; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228774/Gau-6679.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228774/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicity/g #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization basicity/ CONF58 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 4 4 5 6 7 7 7 9 9 10 12 13 13 14 15 15 17 17 19 19 22 22 22 25 25 2 3 21 9 15 13 17 8 11 20 10 12 19 25 14 16 22 16 28 18 23 20 21 23 24 27 26 27 0.964 0.9594 1.6845 1.0409 1.4574 0.9594 0.961 0.9598 0.9595 1.6804 1.0453 1.0086 1.4527 1.5981 0.974 1.6162 1.8433 0.9981 0.9614 0.9718 1.6205 0.9864 0.9897 0.9986 0.9612 1.6968 0.9614 0.9888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 8 8 11 4 4 10 5 5 14 13 4 4 16 6 6 18 10 10 20 1 14 14 14 23 23 24 12 12 26 1 1 1 7 7 7 9 9 9 13 13 13 14 15 15 15 17 17 17 19 19 19 21 22 22 22 22 22 22 25 25 25 3 21 21 11 20 20 10 12 12 14 16 16 22 16 28 28 18 23 23 20 21 21 19 23 24 27 24 27 27 26 27 27 107.1123 110.9618 124.3313 106.6882 123.6819 125.4617 109.6341 109.088 105.9565 107.4029 121.2577 108.4241 157.1411 110.5536 115.0965 107.6008 105.9661 114.711 114.8601 118.321 106.2451 108.3688 163.9451 102.4139 122.4691 97.3315 107.0599 106.5936 119.0061 117.5184 106.3718 107.5782 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 9 9 9 13 7 17 22 9 9 9 13 7 17 22 4 10 12 16 20 23 27 4 10 12 16 20 23 27 15 19 25 15 19 22 25 15 19 25 15 19 22 25 17 2 5 1 3 1 4 17 2 5 1 3 1 4 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 174.9315 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.4504 179.3657 169.1528 177.3199 178.9414 166.3221 178.4424 172.2822 166.2948 180.8512 179.5458 172.7018 184.1912 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 2 2 3 8 8 11 11 10 10 12 12 4 4 12 12 4 4 10 10 5 16 5 5 14 14 13 13 13 6 6 6 18 18 18 10 20 14 14 23 23 24 24 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 17 17 17 17 17 17 19 19 22 22 22 22 22 22 3 21 21 19 19 19 19 15 15 15 15 19 19 19 19 25 25 25 25 14 14 15 15 15 15 22 22 22 22 22 22 22 22 22 21 21 25 25 25 25 25 25 21 19 19 10 21 10 21 16 28 16 28 20 21 20 21 26 27 26 27 22 22 4 28 4 28 23 24 27 14 24 27 14 24 27 1 1 12 26 12 26 12 26 -131.5709 -20.3901 -150.4218 -145.0478 95.0687 10.2433 -109.6401 117.8811 -119.097 4.0077 127.0295 98.981 -138.1686 -146.3583 -23.5079 -85.2803 35.8882 160.4996 -78.3319 152.3616 19.7075 -178.4829 55.359 -54.2264 179.6155 -52.5325 -172.2758 56.321 -3.4725 127.2843 -103.5035 117.5011 -111.742 17.4701 33.8069 161.935 -64.1184 60.5847 39.9584 164.6615 160.073 -75.2239 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 610.9423393955 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= 1.82D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 31 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00126 0.00244 0.00264 0.00309 0.00322 0.00409 0.00493 0.00634 0.00782 0.00966 0.01026 0.01220 0.01306 0.01694 0.01886 0.02049 0.02158 0.02374 0.02580 0.02897 0.03003 0.03438 0.03568 0.03962 0.04023 0.04749 0.05086 0.05436 0.05719 0.06207 0.06723 0.07204 0.07285 0.07937 0.08163 0.08219 0.09130 0.09469 0.09835 0.10326 0.10702 0.11086 0.11148 0.11430 0.12918 0.13507 0.14851 0.15170 0.15856 0.15933 0.16000 0.16977 0.18538 0.19127 0.21754 0.28085 0.38485 0.38886 0.44574 0.47215 0.48104 0.48671 0.49642 0.50050 0.52332 0.53890 0.54232 0.55160 0.55209 0.55246 0.55545 0.55577 0.55607 0.56087 0.60086 1.25174 1.46098 -8.68383946e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 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 1.83362 1.81763 3.27521 1.92789 2.93150 1.81845 1.82835 1.82036 1.82006 3.24023 1.98593 1.90080 2.74792 3.09041 1.84451 3.15828 3.52125 1.87879 1.82135 1.83716 3.14712 1.86146 1.86330 1.88322 1.82132 3.25455 1.82258 1.87290 1.88777 2.00715 2.31864 1.86212 2.18398 2.22585 1.90946 1.89936 1.86086 1.88623 2.22171 1.96550 2.66888 1.91188 2.09962 1.88758 1.84578 1.96836 2.06778 2.09527 1.84942 1.90750 2.73168 1.76587 2.15093 1.65251 1.87658 1.83557 2.13141 2.06085 1.88793 1.87889 2.99453 3.01413 3.17361 2.84974 3.18191 3.12435 2.88188 3.10020 3.01437 2.91910 3.13375 3.16319 2.91201 3.25834 -2.71640 -0.24272 -2.93708 -2.46608 1.65633 0.83903 -1.32174 2.19120 -1.85728 0.21366 2.44837 1.66796 -2.42921 -2.61366 -0.42764 -1.57892 0.58209 2.70614 -1.41603 3.06406 0.52061 2.74298 0.41497 -1.13112 2.82405 -0.93346 -3.02368 0.92512 0.11865 2.40499 -1.55221 2.22117 -1.77567 0.55031 0.51744 2.79841 -1.13187 1.08659 0.64931 2.86776 2.75126 -1.31347 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00002 0.00002 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00003 -0.00000 -0.00001 0.00000 -0.00002 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00002 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00002 -0.00001 -0.00047 0.00004 -0.00032 -0.00001 0.00002 -0.00000 -0.00000 -0.00033 0.00009 -0.00002 -0.00029 0.00006 -0.00001 -0.00027 0.00006 0.00004 -0.00001 -0.00002 0.00021 0.00002 0.00001 -0.00004 -0.00001 0.00013 -0.00001 -0.00002 0.00011 0.00025 0.00001 -0.00003 -0.00004 0.00007 0.00002 0.00004 -0.00006 0.00005 -0.00036 0.00004 0.00004 -0.00004 0.00013 0.00010 -0.00007 0.00012 -0.00007 0.00015 -0.00000 0.00002 0.00045 0.00007 0.00014 -0.00033 0.00008 -0.00011 0.00010 0.00021 0.00007 -0.00003 0.00015 -0.00009 -0.00003 -0.00012 0.00006 -0.00002 0.00009 -0.00011 0.00002 -0.00001 0.00009 -0.00005 -0.00016 -0.00007 -0.00113 0.00092 -0.00024 0.00086 0.00071 0.00087 0.00073 0.00016 0.00032 0.00017 0.00033 0.00032 0.00043 0.00034 0.00044 -0.00029 -0.00012 -0.00028 -0.00011 -0.00003 0.00043 -0.00011 -0.00029 -0.00037 -0.00055 -0.00003 -0.00029 -0.00022 -0.00013 0.00011 0.00023 -0.00022 0.00003 0.00015 -0.00087 -0.00067 0.00005 0.00037 0.00005 0.00038 0.00016 0.00048 -0.00000 0.00000 -0.00007 -0.00002 0.00006 -0.00000 -0.00001 0.00000 0.00000 -0.00016 0.00003 -0.00000 -0.00005 -0.00000 0.00003 -0.00006 -0.00033 -0.00001 -0.00000 0.00001 -0.00006 0.00001 -0.00001 -0.00000 -0.00001 0.00002 -0.00000 -0.00001 -0.00006 0.00001 0.00014 -0.00003 -0.00000 -0.00001 0.00001 -0.00012 -0.00001 -0.00005 0.00015 0.00008 -0.00008 0.00014 -0.00004 -0.00004 -0.00000 -0.00004 -0.00001 -0.00023 -0.00004 0.00010 -0.00007 -0.00001 0.00006 -0.00011 -0.00001 -0.00006 0.00010 -0.00009 0.00014 -0.00002 -0.00008 -0.00014 -0.00020 0.00006 -0.00002 0.00000 0.00000 -0.00004 0.00009 0.00009 -0.00006 -0.00013 0.00019 0.00010 -0.00026 0.00016 -0.00010 -0.00004 0.00016 0.00028 0.00048 -0.00029 -0.00022 -0.00021 -0.00014 -0.00002 -0.00014 -0.00015 -0.00027 0.00030 0.00027 0.00031 0.00028 0.00024 -0.00004 -0.00019 -0.00025 0.00007 -0.00000 0.00005 0.00003 -0.00005 -0.00012 -0.00006 -0.00002 -0.00011 -0.00005 -0.00001 0.00012 -0.00013 -0.00032 -0.00034 -0.00036 -0.00037 -0.00041 -0.00043 -0.00003 -0.00001 -0.00054 0.00002 -0.00026 -0.00001 0.00001 0.00000 0.00000 -0.00049 0.00011 -0.00002 -0.00034 0.00006 0.00001 -0.00032 -0.00027 0.00003 -0.00001 -0.00000 0.00015 0.00003 0.00000 -0.00004 -0.00001 0.00015 -0.00001 -0.00003 0.00005 0.00026 0.00015 -0.00006 -0.00005 0.00006 0.00003 -0.00008 -0.00007 0.00000 -0.00021 0.00012 -0.00005 0.00010 0.00010 0.00006 -0.00007 0.00008 -0.00008 -0.00008 -0.00004 0.00013 0.00038 0.00006 0.00020 -0.00044 0.00008 -0.00018 0.00020 0.00012 0.00021 -0.00005 0.00007 -0.00023 -0.00023 -0.00006 0.00004 -0.00002 0.00009 -0.00015 0.00011 0.00008 0.00003 -0.00018 0.00002 0.00003 -0.00140 0.00109 -0.00034 0.00082 0.00087 0.00114 0.00120 -0.00014 0.00010 -0.00004 0.00020 0.00030 0.00029 0.00018 0.00017 0.00001 0.00015 0.00003 0.00017 0.00021 0.00039 -0.00029 -0.00054 -0.00030 -0.00055 0.00001 -0.00026 -0.00026 -0.00025 0.00006 0.00022 -0.00033 -0.00003 0.00013 -0.00075 -0.00079 -0.00028 0.00004 -0.00031 0.00000 -0.00026 0.00005 1.83359 1.81762 3.27467 1.92791 2.93124 1.81844 1.82836 1.82036 1.82007 3.23974 1.98604 1.90078 2.74757 3.09046 1.84453 3.15796 3.52097 1.87882 1.82134 1.83715 3.14727 1.86149 1.86330 1.88318 1.82130 3.25470 1.82257 1.87287 1.88782 2.00741 2.31879 1.86206 2.18393 2.22591 1.90950 1.89928 1.86079 1.88623 2.22150 1.96562 2.66883 1.91198 2.09972 1.88764 1.84571 1.96844 2.06770 2.09519 1.84937 1.90763 2.73205 1.76593 2.15113 1.65207 1.87666 1.83540 2.13162 2.06097 1.88814 1.87884 2.99460 3.01390 3.17338 2.84968 3.18195 3.12433 2.88197 3.10005 3.01448 2.91918 3.13378 3.16301 2.91203 3.25837 -2.71780 -0.24163 -2.93742 -2.46527 1.65721 0.84017 -1.32054 2.19106 -1.85718 0.21362 2.44857 1.66826 -2.42892 -2.61347 -0.42747 -1.57891 0.58224 2.70617 -1.41586 3.06428 0.52101 2.74268 0.41443 -1.13143 2.82350 -0.93344 -3.02394 0.92486 0.11840 2.40505 -1.55199 2.22084 -1.77570 0.55045 0.51669 2.79762 -1.13214 1.08662 0.64900 2.86777 2.75100 -1.31342 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000008 0.001601 0.000417 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.338434e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 4 4 5 6 7 7 7 9 9 10 12 13 13 14 15 15 17 17 19 19 22 22 22 25 25 2 3 21 9 15 13 17 8 11 20 10 12 19 25 14 16 22 16 28 18 23 20 21 23 24 27 26 27 0.9703 0.9618 1.7332 1.0202 1.5513 0.9623 0.9675 0.9633 0.9631 1.7147 1.0509 1.0059 1.4541 1.6354 0.9761 1.6713 1.8634 0.9942 0.9638 0.9722 1.6654 0.985 0.986 0.9966 0.9638 1.7222 0.9645 0.9911 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 2 2 3 8 8 11 4 4 10 5 5 14 13 4 4 16 6 6 18 10 10 20 1 14 14 14 23 23 24 12 12 26 1 1 1 7 7 7 9 9 9 13 13 13 14 15 15 15 17 17 17 19 19 19 21 22 22 22 22 22 22 25 25 25 3 21 21 11 20 20 10 12 12 14 16 16 22 16 28 28 18 23 23 20 21 21 19 23 24 27 24 27 27 26 27 27 108.161 115.0014 132.8483 106.6917 125.1329 127.532 109.4041 108.8255 106.6196 108.0729 127.2947 112.6146 152.9156 109.5428 120.2995 108.1502 105.7555 112.7789 118.4749 120.0504 105.9639 109.2917 156.5135 101.177 123.2392 94.6817 107.5203 105.1706 122.1209 118.0779 108.1702 107.6523 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 9 9 9 13 7 17 22 9 9 9 13 7 17 4 10 12 16 20 23 27 4 10 12 16 20 23 15 19 25 15 19 22 25 15 19 25 15 19 22 17 2 5 1 3 1 4 17 2 5 1 3 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 171.5742 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 172.6969 181.8345 163.2779 182.3099 179.0119 165.1196 177.6284 172.7106 167.2522 179.5506 181.2376 166.8459 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 2 2 3 8 8 11 11 10 10 12 12 4 4 12 12 4 4 10 10 5 16 5 5 14 14 13 13 13 6 6 6 18 18 18 10 20 14 14 23 23 24 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 17 17 17 17 17 17 19 19 22 22 22 22 22 3 21 21 19 19 19 19 15 15 15 15 19 19 19 19 25 25 25 25 14 14 15 15 15 15 22 22 22 22 22 22 22 22 22 21 21 25 25 25 25 25 21 19 19 10 21 10 21 16 28 16 28 20 21 20 21 26 27 26 27 22 22 4 28 4 28 23 24 27 14 24 27 14 24 27 1 1 12 26 12 26 12 -155.6385 -13.9066 -168.2824 -141.2961 94.901 48.0727 -75.7303 125.5465 -106.4142 12.2421 140.2814 95.5671 -139.1835 -149.7514 -24.502 -90.4657 33.3514 155.0504 -81.1325 175.5579 29.829 157.161 23.7759 -64.8087 161.8062 -53.4831 -173.2441 53.0057 6.798 137.7959 -88.935 127.2637 -101.7384 31.5307 29.6473 160.3372 -64.8512 62.2568 37.2029 164.3108 157.6356 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0253883658 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:-2.7819,.4877,-1.1762;-2.1281,.6666,-1.8616;-3.5902,.9362,-1.4332;1.4485,.968,.4614;3.9133,-1.9416,-1.1692;.6438,-1.8312,1.4515;-2.7083,1.7606,3.155;-3.1691,1.2795,3.8459;.6333,1.5055,.1007;-.2339,1.2068,.602;-2.5118,2.6305,3.5091;.4872,1.2716,-.8695;3.2349,-1.2632,-1.1594;2.4116,-1.6697,-1.4841;2.5206,.1034,.938;2.8987,-.433,.186;-.1047,-1.8977,.8526;-.7019,-1.1685,1.0891;-1.4504,.5982,1.112;-1.8949,1.0181,1.8859;-2.0894,.5816,.3564;.5932,-1.9106,-1.6665;.2888,-1.9739,-.7176;.2165,-2.6611,-2.1342;.0365,.6282,-2.2612;.4674,.9482,-3.0588;.2185,-.3413,-2.1919;3.2511,.5582,1.3666; 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0.9770801 0.5007705 0.4177946 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.84D-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= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 3.73709144e-01 -2.75678274e-01 -3.94683249e-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 0.001247583 -0.001295042 0.002611849 0.003761781 0.000720207 -0.003782248 -0.003608928 0.000952108 -0.001235159 -0.001672954 0.001066843 -0.000711417 0.003047470 -0.002155195 -0.000965958 0.002515344 0.000005042 0.002722110 0.001100389 -0.001215650 -0.002303393 -0.002188108 -0.001853129 0.002684274 -0.000218678 0.000810998 -0.000127930 0.001773727 0.000327724 -0.000741596 0.000356356 0.003725093 0.001329374 0.000345711 0.000644264 0.001474374 -0.000502506 0.001917440 0.000813238 -0.002437018 -0.001762530 -0.001827516 -0.000586167 -0.000484913 0.000674109 0.000987968 -0.000071356 0.000369895 -0.000512337 -0.000790366 -0.002042650 -0.001821273 0.002593439 0.001648380 -0.000826900 -0.001957343 0.000708854 -0.000159704 -0.000375833 -0.000380778 -0.000781259 0.000226515 0.000828297 0.001467067 0.001505908 0.000068896 -0.000619909 -0.001137305 0.000264846 -0.000925868 -0.002447155 -0.001664719 -0.003327272 0.001041452 0.001616481 0.000572120 0.001008239 -0.002826260 0.000892122 -0.001596710 -0.001061441 0.002121246 0.000597255 0.001856090 0.003782248 0.001655598 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.659684570393 -688.659685236341 -0.000000665948 -688.659685236306 0.000000000035 -688.659685245155 -0.000000008850 -688.659685245375 -0.000000000219 -688.659685245395 -0.000000000021 -688.659685245 6 6.864418563515e+02 -2.839178354220e+03 8.523849167195e+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) PT12944.200S Tue Aug 1 12:20:11 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 -0.611049 0.327033 0.316127 0.457722 0.313260 0.273969 -0.620246 0.309902 -0.543278 0.444149 0.307110 0.409385 -0.649669 0.369927 -0.721628 0.434679 -0.555026 0.343711 -0.909672 0.553472 0.422177 -0.734445 0.400235 0.317808 -0.705505 0.321787 0.398184 0.329880 1.00000 -19.31983 -19.28768 -19.27965 -19.27260 -19.27072 -19.26932 -19.26065 -19.26014 -19.25229 -1.22657 -1.17666 -1.16980 -1.16627 -1.15836 -1.15550 -1.14606 -1.14342 -1.13650 -0.72913 -0.72065 -0.70378 -0.69632 -0.69148 -0.68413 -0.68227 -0.67400 -0.67189 -0.66248 -0.59842 -0.57560 -0.56894 -0.54591 -0.54339 -0.52884 -0.52580 -0.51989 -0.50695 -0.48673 -0.48235 -0.47489 -0.47173 -0.46387 -0.45565 -0.45324 -0.44815 -0.13122 -0.10401 -0.09771 -0.08160 -0.07362 -0.06280 -0.04634 -0.03545 -0.01849 -0.01604 -0.00992 -0.00588 0.00084 0.00944 0.01515 0.02191 0.02514 0.02932 0.03685 0.04370 0.05150 0.05453 0.06499 0.07350 0.07949 0.08586 0.08809 0.09421 0.09756 0.10772 0.10794 0.10952 0.12089 0.12664 0.13103 0.13377 0.13601 0.14060 0.14093 0.15265 0.15738 0.16560 0.17352 0.17787 0.18180 0.20689 0.21712 0.22563 0.24488 0.26775 0.29724 0.31097 0.33010 0.35327 0.36194 0.36951 0.37425 0.38572 0.39446 0.39874 0.41004 0.41548 0.41880 0.42815 0.43534 0.45193 0.46775 0.47333 0.47760 0.50344 0.51117 0.51808 0.54132 0.55163 0.75462 0.76818 0.78142 0.78886 0.81652 0.82381 0.83118 0.83777 0.84200 0.86401 0.86588 0.88124 0.88822 0.90617 0.90911 0.91760 0.91977 0.92133 0.93492 0.93718 0.94441 0.95749 0.96272 0.98196 0.99241 0.99818 1.03109 1.07183 1.08658 1.12086 1.12936 1.13438 1.13986 1.14813 1.16061 1.16559 1.19646 1.21389 1.22413 1.23923 1.24890 1.25391 1.27773 1.28519 1.30076 1.31441 1.32393 1.33212 1.35148 1.36068 1.37221 1.37749 1.39646 1.42974 1.44441 1.45688 1.47792 1.48320 1.49104 1.49974 1.52028 1.53399 1.55462 1.56435 1.57773 1.59779 1.64129 1.64538 1.68306 1.72424 1.73042 1.74421 1.78039 1.84626 1.88115 1.89388 1.89958 1.90699 1.91420 1.94455 1.97595 1.99605 2.07674 2.09242 2.11168 2.13396 2.16021 2.16311 2.18422 2.20015 2.22275 2.23549 2.25134 2.27661 2.32424 2.33485 2.38087 2.40429 2.42363 2.43663 2.45029 2.48910 2.51759 2.54488 2.56665 2.59264 2.61080 2.65038 2.66482 2.69328 2.70861 2.73833 2.93577 2.94554 2.95478 2.96308 2.97061 2.97795 2.99300 2.99949 3.00938 3.01770 3.01875 3.02447 3.03674 3.04541 3.06755 3.10856 3.13258 3.14404 3.15519 3.16612 3.18009 3.18676 3.19494 3.20551 3.21869 3.24827 3.43236 3.54975 3.55526 3.55813 3.57313 3.58941 3.59772 3.61152 3.62673 3.68943 3.71628 3.73112 3.75371 3.76100 3.77366 3.78444 3.79710 3.81517 3.81677 4.79471 4.82368 4.83118 4.84207 4.86572 4.89357 4.89519 4.90733 5.00100 5.22444 5.23557 5.23972 5.24279 5.25795 5.29139 5.31115 5.35015 5.48473 5.49322 5.51545 5.52015 5.52885 5.53615 5.55160 5.55864 5.58374 5.65977 49.72183 49.73172 49.74456 49.75379 49.77481 49.78126 49.79208 49.81327 49.83443 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 -0.662677 0.342594 0.341309 0.438742 0.328202 0.290928 -0.626684 0.309149 -0.514401 0.445269 0.311681 0.411749 -0.656120 0.355283 -0.736690 0.413090 -0.564349 0.333800 -0.889325 0.559604 0.415848 -0.725242 0.395775 0.325185 -0.712557 0.325619 0.397483 0.346738 1.00000 3.02353858e-01 1.06593457e-01 -4.73330012e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7685 0.2709 -1.2031 1.4531 3.3019 -27.5110 -53.9095 -4.4213 -0.2259 0.7289 29.3415 -1.4714 -27.8700 -4.4213 -0.2259 0.7289 107.9427 18.0050 -3.8221 -1.7329 -53.4554 15.1247 -4.3095 12.3368 -15.4256 -10.2872 -369.0010 -493.7444 -401.9190 -219.8832 -21.8336 100.5186 16.4779 0.2717 5.2291 -247.5024 -299.6085 -158.0794 -0.7925 27.9384 -55.8041 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.6596852 7.127E-9 1.068E-5 6.7598372,-13.0416581,6.2818209,-12.0490377,-8.0635415,11.2480134 C01 [X(H19O9)] -0.1315229 0.5538473 -0.0526895 0.000007100 0.000010024 0.000025035 -0.000010898 0.000001606 -0.000002423 0.000005550 -0.000004071 -0.000009793 0.000006030 -0.000003513 0.000001167 -0.000005337 -0.000003120 -0.000003318 -0.000004816 0.000001976 0.000003190 0.000011472 -0.000003675 -0.000020981 -0.000001913 0.000001820 0.000003687 0.000002199 0.000002097 -0.000006706 -0.000014484 -0.000004446 0.000007306 -0.000004816 0.000000829 0.000006169 0.000000733 0.000008333 0.000016543 0.000006623 0.000019950 0.000025555 -0.000020391 -0.000009044 -0.000014522 -0.000004966 0.000007697 -0.000010231 0.000004656 -0.000003269 -0.000003130 0.000000927 -0.000003023 -0.000004566 0.000003759 0.000008696 0.000003770 -0.000030751 -0.000002683 0.000000585 0.000011415 0.000004420 0.000015892 0.000025215 -0.000011121 -0.000025744 0.000003137 -0.000024035 -0.000000625 0.000005474 0.000004326 -0.000014187 -0.000000503 0.000001730 0.000010215 -0.000002126 -0.000021521 0.000002723 -0.000000205 -0.000004067 0.000002734 0.000008996 0.000023224 -0.000005332 -0.000002078 0.000000860 -0.000003011 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:-2.6387,.556,-1.2622;-1.9263,.658,-1.9131;-3.4757,.7253,-1.7048;1.3956,.9627,.4932;3.9487,-1.7367,-1.4729;.832,-1.4573,1.3355;-2.6411,1.7787,3.3332;-3.0654,1.2795,4.0394;.615,1.4955,.1091;-.2682,1.2353,.6157;-2.8174,2.7093,3.5077;.4836,1.2312,-.8525;3.1624,-1.2509,-1.2049;2.3811,-1.7336,-1.5354;2.4524,-.0386,1.029;2.8838,-.507,.2655;.025,-1.7359,.8802;-.6603,-1.0987,1.1439;-1.5023,.6791,1.147;-1.9345,1.0949,1.9285;-2.1384,.662,.3938;.5446,-2.0029,-1.7;.265,-2.0172,-.7436;.1603,-2.7772,-2.1262;.029,.5712,-2.278;.4281,.9157,-3.0856;.2157,-.4015,-2.2418;3.1455,.2602,1.6283; Gaussian 16 GINC-CIBELES2-172 LAMSABHI Optimization basicity/ CONF58 gas EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6387,.556,-1.2622;-1.9263,.658,-1.9131;-3.4757,.7253,-1.7048;1.3956,.9627,.4932;3.9487,-1.7367,-1.4729;.832,-1.4573,1.3355;-2.6411,1.7787,3.3332;-3.0654,1.2795,4.0394;.615,1.4955,.1091;-.2682,1.2353,.6157;-2.8174,2.7093,3.5077;.4836,1.2312,-.8525;3.1624,-1.2509,-1.2049;2.3811,-1.7336,-1.5354;2.4524,-.0386,1.029;2.8838,-.507,.2655;.025,-1.7359,.8802;-.6603,-1.0987,1.1439;-1.5023,.6791,1.147;-1.9345,1.0949,1.9285;-2.1384,.662,.3938;.5446,-2.0029,-1.7;.265,-2.0172,-.7436;.1603,-2.7772,-2.1262;.029,.5712,-2.278;.4281,.9157,-3.0856;.2157,-.4015,-2.2418;3.1455,.2602,1.6283; Optimization basicity/ CONF58 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicity/gas/CONF58/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 4 4 5 6 7 7 7 9 9 10 12 13 13 14 15 15 17 17 19 19 22 22 22 25 25 2 3 21 9 15 13 17 8 11 20 10 12 19 25 14 16 22 16 28 18 23 20 21 23 24 27 26 27 0.9703 0.9618 1.7332 1.0202 1.5513 0.9623 0.9675 0.9633 0.9631 1.7147 1.0509 1.0059 1.4541 1.6354 0.9761 1.6713 1.8634 0.9942 0.9638 0.9722 1.6654 0.985 0.986 0.9966 0.9638 1.7222 0.9645 0.9911 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 8 8 11 4 4 10 5 5 14 13 4 4 16 6 6 18 10 10 20 1 14 14 14 23 23 24 12 12 26 1 1 1 7 7 7 9 9 9 13 13 13 14 15 15 15 17 17 17 19 19 19 21 22 22 22 22 22 22 25 25 25 3 21 21 11 20 20 10 12 12 14 16 16 22 16 28 28 18 23 23 20 21 21 19 23 24 27 24 27 27 26 27 27 108.161 115.0014 132.8483 106.6917 125.1329 127.532 109.4041 108.8255 106.6196 108.0729 127.2947 112.6146 152.9156 109.5428 120.2995 108.1502 105.7555 112.7789 118.4749 120.0504 105.9639 109.2917 156.5135 101.177 123.2392 94.6817 107.5203 105.1706 122.1209 118.0779 108.1702 107.6523 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 9 9 9 13 7 17 22 9 9 9 13 7 17 22 4 10 12 16 20 23 27 4 10 12 16 20 23 27 15 19 25 15 19 22 25 15 19 25 15 19 22 25 17 2 5 1 3 1 4 17 2 5 1 3 1 4 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 171.5742 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.6969 181.8345 163.2779 182.3099 179.0119 165.1196 177.6284 172.7106 167.2522 179.5506 181.2376 166.8459 186.689 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 2 2 3 8 8 11 11 10 10 12 12 4 4 12 12 4 4 10 10 5 16 5 5 14 14 13 13 13 6 6 6 18 18 18 10 20 14 14 23 23 24 24 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 17 17 17 17 17 17 19 19 22 22 22 22 22 22 3 21 21 19 19 19 19 15 15 15 15 19 19 19 19 25 25 25 25 14 14 15 15 15 15 22 22 22 22 22 22 22 22 22 21 21 25 25 25 25 25 25 21 19 19 10 21 10 21 16 28 16 28 20 21 20 21 26 27 26 27 22 22 4 28 4 28 23 24 27 14 24 27 14 24 27 1 1 12 26 12 26 12 26 -155.6385 -13.9066 -168.2824 -141.2961 94.901 48.0727 -75.7303 125.5465 -106.4142 12.2421 140.2814 95.5671 -139.1835 -149.7514 -24.502 -90.4657 33.3514 155.0504 -81.1325 175.5579 29.829 157.161 23.7759 -64.8087 161.8062 -53.4831 -173.2441 53.0057 6.798 137.7959 -88.935 127.2637 -101.7384 31.5307 29.6473 160.3372 -64.8512 62.2568 37.2029 164.3108 157.6356 -75.2565 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00040 0.00064 0.00068 0.00099 0.00128 0.00143 0.00186 0.00271 0.00300 0.00350 0.00514 0.00573 0.00714 0.00743 0.00783 0.00872 0.00957 0.00987 0.01098 0.01140 0.01255 0.01439 0.01480 0.01558 0.01568 0.01695 0.01738 0.01847 0.02029 0.02049 0.02105 0.02202 0.02355 0.02470 0.02635 0.02699 0.02820 0.03076 0.03301 0.03396 0.03766 0.04336 0.04855 0.05294 0.06041 0.06162 0.06571 0.06783 0.07040 0.07978 0.08109 0.09380 0.10365 0.10505 0.12613 0.17693 0.27346 0.33705 0.35590 0.38972 0.42519 0.42842 0.43801 0.45942 0.46162 0.48306 0.48846 0.49671 0.51477 0.53193 0.53432 0.53451 0.53475 0.53972 0.53986 0.54197 0.76494 0.88957 Angle between quadratic step and forces= 73.73 degrees. 1 2 3 0.00107749 0.00000156 0.00000000 0.00000151 0.00000103 0.00000103 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 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 1.83362 1.81763 3.27521 1.92789 2.93150 1.81845 1.82835 1.82036 1.82006 3.24023 1.98593 1.90080 2.74792 3.09041 1.84451 3.15828 3.52125 1.87879 1.82135 1.83716 3.14712 1.86146 1.86330 1.88322 1.82132 3.25455 1.82258 1.87290 1.88777 2.00715 2.31864 1.86212 2.18398 2.22585 1.90946 1.89936 1.86086 1.88623 2.22171 1.96550 2.66888 1.91188 2.09962 1.88758 1.84578 1.96836 2.06778 2.09527 1.84942 1.90750 2.73168 1.76587 2.15093 1.65251 1.87658 1.83557 2.13141 2.06085 1.88793 1.87889 2.99453 3.01413 3.17361 2.84974 3.18191 3.12435 2.88188 3.10020 3.01437 2.91910 3.13375 3.16319 2.91201 3.25834 -2.71640 -0.24272 -2.93708 -2.46608 1.65633 0.83903 -1.32174 2.19120 -1.85728 0.21366 2.44837 1.66796 -2.42921 -2.61366 -0.42764 -1.57892 0.58209 2.70614 -1.41603 3.06406 0.52061 2.74298 0.41497 -1.13112 2.82405 -0.93346 -3.02368 0.92512 0.11865 2.40499 -1.55221 2.22117 -1.77567 0.55031 0.51744 2.79841 -1.13187 1.08659 0.64931 2.86776 2.75126 -1.31347 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00002 0.00002 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00003 -0.00000 -0.00001 0.00000 -0.00002 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00002 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00118 0.00012 -0.00070 -0.00000 -0.00003 0.00001 0.00001 -0.00068 0.00025 -0.00021 -0.00062 0.00122 0.00009 -0.00045 -0.00143 0.00003 -0.00001 0.00003 0.00025 0.00004 0.00004 -0.00008 -0.00002 0.00111 -0.00000 -0.00014 0.00008 0.00068 0.00146 -0.00005 -0.00022 0.00016 0.00010 -0.00029 -0.00006 -0.00009 -0.00010 0.00045 0.00045 0.00010 -0.00006 0.00003 -0.00001 0.00042 0.00026 -0.00071 -0.00062 0.00022 0.00061 -0.00015 0.00072 -0.00128 0.00001 -0.00044 0.00084 -0.00021 0.00057 -0.00014 0.00008 -0.00007 -0.00037 0.00011 0.00028 -0.00024 0.00013 -0.00032 0.00016 -0.00017 -0.00012 -0.00031 0.00010 0.00024 -0.00651 0.00482 -0.00194 0.00085 0.00210 0.00163 0.00289 -0.00109 -0.00110 -0.00094 -0.00095 0.00054 -0.00038 0.00026 -0.00065 0.00051 0.00057 0.00058 0.00064 0.00022 -0.00004 -0.00056 -0.00054 -0.00003 -0.00001 0.00077 0.00046 0.00001 -0.00150 -0.00076 -0.00010 -0.00094 -0.00020 0.00046 -0.00214 -0.00333 -0.00039 -0.00025 -0.00081 -0.00067 -0.00078 -0.00064 -0.00001 -0.00002 -0.00118 0.00012 -0.00070 -0.00000 -0.00003 0.00001 0.00001 -0.00068 0.00025 -0.00021 -0.00062 0.00122 0.00009 -0.00045 -0.00143 0.00003 -0.00001 0.00003 0.00025 0.00004 0.00004 -0.00008 -0.00002 0.00111 -0.00000 -0.00014 0.00007 0.00067 0.00145 -0.00005 -0.00022 0.00016 0.00010 -0.00029 -0.00006 -0.00009 -0.00010 0.00045 0.00045 0.00010 -0.00006 0.00003 -0.00001 0.00042 0.00026 -0.00071 -0.00062 0.00022 0.00061 -0.00015 0.00072 -0.00128 0.00001 -0.00044 0.00084 -0.00021 0.00057 -0.00014 0.00008 -0.00007 -0.00037 0.00011 0.00028 -0.00024 0.00013 -0.00032 0.00016 -0.00017 -0.00012 -0.00031 0.00010 0.00024 -0.00651 0.00482 -0.00194 0.00084 0.00210 0.00163 0.00289 -0.00109 -0.00110 -0.00094 -0.00095 0.00054 -0.00038 0.00026 -0.00065 0.00051 0.00057 0.00058 0.00064 0.00022 -0.00004 -0.00056 -0.00054 -0.00003 -0.00001 0.00077 0.00046 0.00001 -0.00150 -0.00076 -0.00010 -0.00094 -0.00020 0.00046 -0.00214 -0.00333 -0.00039 -0.00025 -0.00081 -0.00067 -0.00078 -0.00064 1.83361 1.81762 3.27403 1.92801 2.93079 1.81845 1.82832 1.82037 1.82007 3.23955 1.98618 1.90059 2.74730 3.09163 1.84461 3.15783 3.51981 1.87882 1.82135 1.83719 3.14737 1.86150 1.86333 1.88314 1.82130 3.25566 1.82258 1.87276 1.88784 2.00782 2.32009 1.86207 2.18376 2.22601 1.90957 1.89908 1.86081 1.88614 2.22161 1.96594 2.66933 1.91198 2.09956 1.88761 1.84577 1.96878 2.06803 2.09456 1.84880 1.90772 2.73228 1.76572 2.15165 1.65123 1.87659 1.83514 2.13225 2.06064 1.88850 1.87875 2.99461 3.01406 3.17324 2.84984 3.18219 3.12411 2.88201 3.09988 3.01453 2.91894 3.13363 3.16289 2.91211 3.25857 -2.72292 -0.23789 -2.93902 -2.46524 1.65844 0.84066 -1.31885 2.19011 -1.85838 0.21273 2.44742 1.66850 -2.42959 -2.61339 -0.42829 -1.57842 0.58266 2.70672 -1.41539 3.06429 0.52057 2.74241 0.41442 -1.13115 2.82404 -0.93268 -3.02322 0.92513 0.11715 2.40423 -1.55231 2.22023 -1.77587 0.55077 0.51530 2.79509 -1.13226 1.08634 0.64850 2.86709 2.75048 -1.31411 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000008 0.005049 0.001078 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.456685e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 611.7175887646 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) -0.0256928613 0.000000 0.970310 0.000000 0.961850 1.564752 0.000000 4.418368 4.113197 5.349466 0.000000 6.978119 6.359577 7.825391 4.203657 0.000000 4.779785 4.757705 5.706362 2.623571 4.204665 0.000000 4.755279 5.412078 5.214152 5.002569 8.881542 5.150190 0.000000 5.367730 6.092304 5.785406 5.707549 9.417082 5.476424 0.963292 0.000000 3.653645 3.353936 4.540562 1.020195 4.905450 3.204649 4.590934 5.388785 0.000000 3.099503 3.078562 3.991555 1.690441 5.565752 2.996386 3.648322 4.421277 1.050907 0.000000 5.236460 5.864037 5.615988 5.466880 9.505450 5.949546 0.963136 1.545483 4.980442 4.127277 0.000000 3.220557 2.694634 4.081415 1.647672 4.604381 3.483713 5.251944 6.043840 1.005861 1.649496 5.664995 0.000000 6.076264 5.480970 6.944066 3.302366 0.962281 3.453593 7.965799 8.526000 3.969769 4.611462 8.582008 3.668987 0.000000 5.523969 4.941228 6.354222 3.515148 1.568909 3.273813 7.826938 8.355921 4.031154 4.523291 8.496820 3.585610 0.976075 0.000000 5.614428 5.321122 6.572598 1.551282 3.373713 2.175363 5.878368 6.422328 2.564330 3.032392 6.439390 3.004764 2.638994 3.074741 0.000000 5.827685 5.407528 6.770838 2.103990 2.380784 2.501606 6.720108 7.268282 3.030221 3.618544 7.304845 3.167420 1.671292 2.236183 0.994214 0.000000 4.115521 4.164234 4.999415 3.051298 4.575285 0.967521 5.047460 5.350096 3.374059 2.997267 5.894257 3.466403 3.798276 3.374388 2.965649 3.171943 0.000000 3.527237 3.746232 4.400976 2.983090 5.338331 1.546625 4.122549 4.452437 3.070254 2.424836 4.974040 3.274455 4.489266 4.102641 3.290186 3.698971 0.972182 0.000000 2.666604 3.089440 3.468291 2.984224 6.512604 3.169969 2.699098 3.342096 2.495301 1.454136 3.379912 2.871662 5.569278 5.300675 4.021040 4.628443 2.869846 1.967118 0.000000 3.311636 3.866393 3.963930 3.628574 7.362003 3.810292 1.714657 2.401879 3.157564 2.125883 2.424833 3.687716 6.426479 6.214695 4.619337 5.343002 3.598792 2.655298 0.985041 0.000000 1.733165 2.316652 2.489255 3.548137 6.803766 3.768436 3.184289 3.811957 2.890804 1.968607 3.787982 2.958359 5.857831 5.466813 4.687174 5.158102 3.265955 2.418141 0.986013 1.607574 0.000000 4.107610 3.637435 4.858554 3.785320 3.422039 3.097447 7.055602 7.533061 3.939030 4.063086 7.786365 3.343781 2.768304 1.863364 3.865884 3.401870 2.645542 3.218277 4.414569 5.376583 4.322484 0.000000 3.914213 3.650466 4.736818 3.418651 3.765700 2.226502 6.282797 6.696014 3.631521 3.565137 7.064966 3.257477 3.032359 2.277092 3.441101 3.187033 1.665383 2.294011 3.737328 4.654268 3.774601 0.996555 0.000000 4.437395 4.024858 5.066073 4.730083 3.982643 3.765175 7.642562 8.054635 4.843411 4.878675 8.408870 4.218235 3.491553 2.523854 4.765344 4.276868 3.184571 3.766280 5.042263 5.985109 4.843788 0.963799 1.581240 0.000000 2.854548 1.990963 3.554585 3.114611 4.619381 4.220996 6.330335 7.070149 2.626045 2.983825 6.793229 1.635373 3.780239 3.375745 4.145020 3.972701 3.911162 3.869539 3.753337 4.671654 3.441591 2.688051 3.018220 3.354327 0.000000 3.585985 2.642832 4.145188 3.707598 4.693691 5.033906 7.166968 7.943715 3.252247 3.779789 7.564485 2.255969 3.963333 3.638142 4.683848 4.391448 4.787644 4.809515 4.658070 5.545726 4.331013 3.232914 3.756803 3.824861 0.964468 0.000000 3.166071 2.412255 3.896754 3.276201 4.038442 3.780399 6.632901 7.283242 3.047077 3.328485 7.206513 2.160460 3.237243 2.638575 3.979004 3.662871 3.400625 3.566072 3.950158 4.924848 3.690464 1.722233 2.203973 2.379105 0.991097 1.578669 0.000000 6.472958 6.198668 7.427385 2.200931 3.774983 2.896223 6.220673 6.740030 3.199611 3.691847 6.714636 3.766041 3.211114 3.816912 0.963820 1.585689 3.779137 4.070015 4.691422 5.156818 5.441062 4.792064 4.371472 5.677485 5.006902 5.480423 4.898924 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:1.5394,2.5503,.0381;.7133,2.6632,-.4581;2.0031,3.393,.0441;-.3798,-1.2322,-1.1992;-4.4333,-1.0555,-.0996;-.5353,-1.5339,1.4023;4.444,-1.2138,.1259;4.9183,-1.5299,.9025;.2244,-.4782,-1.5266;1.0365,-.3707,-.8682;5.0556,-1.2745,-.6156;-.2887,.3863,-1.4939;-3.5052,-.8275,-.2125;-3.2976,-.0933,.3963;-1.3069,-2.2593,-.4978;-2.2214,-1.8785,-.4133;-.288,-.6881,1.8018;.626,-.5188,1.5171;1.9986,-.0726,.1805;2.9009,-.4665,.1487;2.073,.9102,.2089;-2.129,1.1144,1.2012;-1.4293,.4995,1.5552;-2.3889,1.7023,1.9194;-.9684,1.8252,-1.1168;-1.5413,2.242,-1.7711;-1.4957,1.7095,-.2857;-1.3859,-3.1566,-.8408; 0.9770801 0.5007705 0.4177946 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= 1.84D-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= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.659685245418 -688.659685245 1 6.864418492593e+02 -2.839178333268e+03 8.523849028601e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8555 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818864. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.38D-14 1.15D-09 XBig12= 3.64D+01 1.07D+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= 1.49D+00 2.01D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.12D-02 1.31D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.80D-05 7.77D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 3.22D-08 3.30D-05. 44 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 2.84D-11 4.89D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 2.02D-14 2.04D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 467 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 83.526 -1.085 76.979 0.897 0.420 67.150 92.656 -1.596 89.876 1.246 0.956 82.428 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3945.600S Tue Aug 1 12:28:25 2023 -19.31983 -19.28768 -19.27965 -19.27260 -19.27072 -19.26932 -19.26065 -19.26013 -19.25229 -1.22657 -1.17666 -1.16980 -1.16627 -1.15836 -1.15550 -1.14606 -1.14342 -1.13650 -0.72913 -0.72065 -0.70378 -0.69632 -0.69148 -0.68413 -0.68227 -0.67400 -0.67189 -0.66248 -0.59842 -0.57560 -0.56894 -0.54591 -0.54339 -0.52884 -0.52580 -0.51989 -0.50695 -0.48673 -0.48235 -0.47489 -0.47173 -0.46387 -0.45565 -0.45324 -0.44815 -0.13122 -0.10401 -0.09771 -0.08160 -0.07362 -0.06280 -0.04634 -0.03545 -0.01849 -0.01604 -0.00992 -0.00588 0.00084 0.00944 0.01515 0.02191 0.02514 0.02932 0.03685 0.04370 0.05150 0.05453 0.06499 0.07350 0.07949 0.08586 0.08809 0.09421 0.09756 0.10772 0.10794 0.10952 0.12089 0.12664 0.13103 0.13377 0.13601 0.14060 0.14093 0.15265 0.15738 0.16560 0.17352 0.17787 0.18180 0.20689 0.21712 0.22563 0.24488 0.26775 0.29724 0.31097 0.33010 0.35327 0.36194 0.36951 0.37425 0.38572 0.39446 0.39874 0.41004 0.41548 0.41880 0.42815 0.43534 0.45193 0.46775 0.47333 0.47760 0.50344 0.51117 0.51808 0.54132 0.55163 0.75462 0.76818 0.78142 0.78886 0.81652 0.82381 0.83118 0.83777 0.84200 0.86401 0.86588 0.88124 0.88822 0.90617 0.90911 0.91760 0.91977 0.92133 0.93492 0.93718 0.94441 0.95749 0.96272 0.98196 0.99241 0.99818 1.03109 1.07183 1.08658 1.12086 1.12936 1.13438 1.13986 1.14813 1.16061 1.16559 1.19646 1.21389 1.22413 1.23923 1.24890 1.25391 1.27773 1.28519 1.30076 1.31441 1.32393 1.33212 1.35148 1.36068 1.37221 1.37749 1.39646 1.42974 1.44441 1.45688 1.47792 1.48320 1.49104 1.49974 1.52028 1.53399 1.55462 1.56435 1.57773 1.59779 1.64129 1.64538 1.68306 1.72424 1.73042 1.74421 1.78039 1.84626 1.88115 1.89388 1.89958 1.90699 1.91420 1.94455 1.97595 1.99605 2.07674 2.09242 2.11168 2.13396 2.16021 2.16311 2.18422 2.20015 2.22275 2.23549 2.25134 2.27661 2.32424 2.33485 2.38087 2.40429 2.42363 2.43663 2.45029 2.48910 2.51759 2.54488 2.56665 2.59264 2.61080 2.65038 2.66482 2.69328 2.70861 2.73833 2.93577 2.94554 2.95478 2.96308 2.97061 2.97795 2.99300 2.99949 3.00938 3.01770 3.01875 3.02447 3.03674 3.04541 3.06755 3.10856 3.13258 3.14404 3.15519 3.16612 3.18009 3.18676 3.19494 3.20551 3.21869 3.24827 3.43236 3.54975 3.55526 3.55813 3.57313 3.58941 3.59772 3.61152 3.62673 3.68943 3.71628 3.73112 3.75371 3.76100 3.77366 3.78444 3.79710 3.81517 3.81677 4.79471 4.82368 4.83118 4.84207 4.86572 4.89357 4.89519 4.90733 5.00100 5.22444 5.23557 5.23972 5.24279 5.25795 5.29139 5.31115 5.35015 5.48473 5.49322 5.51545 5.52015 5.52885 5.53615 5.55160 5.55864 5.58374 5.65977 49.72183 49.73172 49.74456 49.75379 49.77481 49.78126 49.79208 49.81327 49.83443 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 -0.662677 0.342593 0.341309 0.438742 0.328202 0.290928 -0.626684 0.309149 -0.514401 0.445269 0.311681 0.411749 -0.656120 0.355283 -0.736690 0.413090 -0.564349 0.333800 -0.889325 0.559604 0.415848 -0.725242 0.395775 0.325185 -0.712557 0.325619 0.397483 0.346738 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 0.021226 -0.005854 0.781359 0.027364 0.023138 0.060379 0.086126 -0.004283 0.010544 1.00000 3.02354027e-01 1.06593224e-01 -4.73330125e-01 8.35260300e+01 -1.08512795e+00 7.69791670e+01 8.96709066e-01 4.19772328e-01 6.71495787e+01 -1.1684 -0.0012 -0.0010 -0.0005 2.8188 4.1475 30.7561 36.0798 43.6430 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.7510 36.0790 43.6428 54.6576 65.0684 80.8718 89.7152 101.9816 104.7425 110.4221 119.1080 157.4134 166.5832 183.6781 198.8767 202.6196 210.8335 245.8245 251.9520 274.8286 281.9762 294.0118 302.3855 316.7051 322.9135 363.8576 366.8593 404.5208 409.7319 438.3799 473.5772 491.2383 504.1659 530.8023 561.6819 595.5645 605.9805 616.2212 705.2910 736.5204 775.8217 822.5417 883.4382 901.3175 951.5788 987.2563 1025.3357 1042.9849 1366.4501 1619.0456 1636.1312 1638.6727 1641.4213 1660.2341 1665.1717 1670.9857 1684.2539 1777.7773 1819.7462 2300.2760 2805.1221 3076.5211 3200.9396 3275.7672 3345.3716 3421.9328 3448.1822 3602.3725 3679.2679 3706.5143 3792.6457 3814.5409 3847.8921 3855.6789 3856.2232 3880.9440 3893.1730 3910.5419 5.0011 5.1458 5.4206 5.8035 5.4021 5.2205 6.3495 1.1478 5.5007 3.2894 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6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6387,.556,-1.2622;-1.9263,.658,-1.9131;-3.4757,.7253,-1.7048;1.3956,.9627,.4932;3.9487,-1.7367,-1.4729;.832,-1.4573,1.3355;-2.6411,1.7787,3.3332;-3.0654,1.2795,4.0394;.615,1.4955,.1091;-.2682,1.2353,.6157;-2.8174,2.7093,3.5077;.4836,1.2312,-.8525;3.1624,-1.2509,-1.2049;2.3811,-1.7336,-1.5354;2.4524,-.0386,1.029;2.8838,-.507,.2655;.025,-1.7359,.8802;-.6603,-1.0987,1.1439;-1.5023,.6791,1.147;-1.9345,1.0949,1.9285;-2.1384,.662,.3938;.5446,-2.0029,-1.7;.265,-2.0172,-.7436;.1603,-2.7772,-2.1262;.029,.5712,-2.278;.4281,.9157,-3.0856;.2157,-.4015,-2.2418;3.1455,.2602,1.6283; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF58 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 611.7175887646 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) -0.0256928613 0.000000 0.970310 0.000000 0.961850 1.564752 0.000000 4.418368 4.113197 5.349466 0.000000 6.978119 6.359577 7.825391 4.203657 0.000000 4.779785 4.757705 5.706362 2.623571 4.204665 0.000000 4.755279 5.412078 5.214152 5.002569 8.881542 5.150190 0.000000 5.367730 6.092304 5.785406 5.707549 9.417082 5.476424 0.963292 0.000000 3.653645 3.353936 4.540562 1.020195 4.905450 3.204649 4.590934 5.388785 0.000000 3.099503 3.078562 3.991555 1.690441 5.565752 2.996386 3.648322 4.421277 1.050907 0.000000 5.236460 5.864037 5.615988 5.466880 9.505450 5.949546 0.963136 1.545483 4.980442 4.127277 0.000000 3.220557 2.694634 4.081415 1.647672 4.604381 3.483713 5.251944 6.043840 1.005861 1.649496 5.664995 0.000000 6.076264 5.480970 6.944066 3.302366 0.962281 3.453593 7.965799 8.526000 3.969769 4.611462 8.582008 3.668987 0.000000 5.523969 4.941228 6.354222 3.515148 1.568909 3.273813 7.826938 8.355921 4.031154 4.523291 8.496820 3.585610 0.976075 0.000000 5.614428 5.321122 6.572598 1.551282 3.373713 2.175363 5.878368 6.422328 2.564330 3.032392 6.439390 3.004764 2.638994 3.074741 0.000000 5.827685 5.407528 6.770838 2.103990 2.380784 2.501606 6.720108 7.268282 3.030221 3.618544 7.304845 3.167420 1.671292 2.236183 0.994214 0.000000 4.115521 4.164234 4.999415 3.051298 4.575285 0.967521 5.047460 5.350096 3.374059 2.997267 5.894257 3.466403 3.798276 3.374388 2.965649 3.171943 0.000000 3.527237 3.746232 4.400976 2.983090 5.338331 1.546625 4.122549 4.452437 3.070254 2.424836 4.974040 3.274455 4.489266 4.102641 3.290186 3.698971 0.972182 0.000000 2.666604 3.089440 3.468291 2.984224 6.512604 3.169969 2.699098 3.342096 2.495301 1.454136 3.379912 2.871662 5.569278 5.300675 4.021040 4.628443 2.869846 1.967118 0.000000 3.311636 3.866393 3.963930 3.628574 7.362003 3.810292 1.714657 2.401879 3.157564 2.125883 2.424833 3.687716 6.426479 6.214695 4.619337 5.343002 3.598792 2.655298 0.985041 0.000000 1.733165 2.316652 2.489255 3.548137 6.803766 3.768436 3.184289 3.811957 2.890804 1.968607 3.787982 2.958359 5.857831 5.466813 4.687174 5.158102 3.265955 2.418141 0.986013 1.607574 0.000000 4.107610 3.637435 4.858554 3.785320 3.422039 3.097447 7.055602 7.533061 3.939030 4.063086 7.786365 3.343781 2.768304 1.863364 3.865884 3.401870 2.645542 3.218277 4.414569 5.376583 4.322484 0.000000 3.914213 3.650466 4.736818 3.418651 3.765700 2.226502 6.282797 6.696014 3.631521 3.565137 7.064966 3.257477 3.032359 2.277092 3.441101 3.187033 1.665383 2.294011 3.737328 4.654268 3.774601 0.996555 0.000000 4.437395 4.024858 5.066073 4.730083 3.982643 3.765175 7.642562 8.054635 4.843411 4.878675 8.408870 4.218235 3.491553 2.523854 4.765344 4.276868 3.184571 3.766280 5.042263 5.985109 4.843788 0.963799 1.581240 0.000000 2.854548 1.990963 3.554585 3.114611 4.619381 4.220996 6.330335 7.070149 2.626045 2.983825 6.793229 1.635373 3.780239 3.375745 4.145020 3.972701 3.911162 3.869539 3.753337 4.671654 3.441591 2.688051 3.018220 3.354327 0.000000 3.585985 2.642832 4.145188 3.707598 4.693691 5.033906 7.166968 7.943715 3.252247 3.779789 7.564485 2.255969 3.963333 3.638142 4.683848 4.391448 4.787644 4.809515 4.658070 5.545726 4.331013 3.232914 3.756803 3.824861 0.964468 0.000000 3.166071 2.412255 3.896754 3.276201 4.038442 3.780399 6.632901 7.283242 3.047077 3.328485 7.206513 2.160460 3.237243 2.638575 3.979004 3.662871 3.400625 3.566072 3.950158 4.924848 3.690464 1.722233 2.203973 2.379105 0.991097 1.578669 0.000000 6.472958 6.198668 7.427385 2.200931 3.774983 2.896223 6.220673 6.740030 3.199611 3.691847 6.714636 3.766041 3.211114 3.816912 0.963820 1.585689 3.779137 4.070015 4.691422 5.156818 5.441062 4.792064 4.371472 5.677485 5.006902 5.480423 4.898924 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:1.5394,2.5503,.0381;.7133,2.6632,-.4581;2.0031,3.393,.0441;-.3798,-1.2322,-1.1992;-4.4333,-1.0555,-.0996;-.5353,-1.5339,1.4023;4.444,-1.2138,.1259;4.9183,-1.5299,.9025;.2244,-.4782,-1.5266;1.0365,-.3707,-.8682;5.0556,-1.2745,-.6156;-.2887,.3863,-1.4939;-3.5052,-.8275,-.2125;-3.2976,-.0933,.3963;-1.3069,-2.2593,-.4978;-2.2214,-1.8785,-.4133;-.288,-.6881,1.8018;.626,-.5188,1.5171;1.9986,-.0726,.1805;2.9009,-.4665,.1487;2.073,.9102,.2089;-2.129,1.1144,1.2012;-1.4293,.4995,1.5552;-2.3889,1.7023,1.9194;-.9684,1.8252,-1.1168;-1.5413,2.242,-1.7711;-1.4957,1.7095,-.2857;-1.3859,-3.1566,-.8408; 0.9770801 0.5007705 0.4177946 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= 1.84D-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= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.659685245402 -688.659685245 1 6.864418594048e+02 -2.839178337290e+03 8.523848967370e+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. PT52S Tue Aug 1 12:28:32 2023 -19.31983 -19.28768 -19.27965 -19.27260 -19.27072 -19.26932 -19.26065 -19.26014 -19.25229 -1.22657 -1.17666 -1.16980 -1.16627 -1.15836 -1.15550 -1.14606 -1.14342 -1.13650 -0.72913 -0.72065 -0.70378 -0.69632 -0.69148 -0.68413 -0.68227 -0.67400 -0.67189 -0.66248 -0.59842 -0.57560 -0.56894 -0.54591 -0.54339 -0.52884 -0.52580 -0.51989 -0.50695 -0.48673 -0.48235 -0.47489 -0.47173 -0.46387 -0.45565 -0.45324 -0.44815 -0.13122 -0.10401 -0.09771 -0.08160 -0.07362 -0.06280 -0.04634 -0.03545 -0.01849 -0.01604 -0.00992 -0.00588 0.00084 0.00944 0.01515 0.02191 0.02514 0.02932 0.03685 0.04370 0.05150 0.05453 0.06499 0.07350 0.07949 0.08586 0.08809 0.09421 0.09756 0.10772 0.10794 0.10952 0.12089 0.12664 0.13103 0.13377 0.13601 0.14060 0.14093 0.15265 0.15738 0.16560 0.17352 0.17787 0.18180 0.20689 0.21712 0.22563 0.24488 0.26775 0.29724 0.31097 0.33010 0.35327 0.36194 0.36951 0.37425 0.38572 0.39446 0.39874 0.41004 0.41548 0.41880 0.42815 0.43534 0.45193 0.46775 0.47333 0.47760 0.50344 0.51117 0.51808 0.54132 0.55163 0.75462 0.76818 0.78142 0.78886 0.81652 0.82381 0.83118 0.83777 0.84200 0.86401 0.86588 0.88124 0.88822 0.90617 0.90911 0.91760 0.91977 0.92133 0.93492 0.93718 0.94441 0.95749 0.96272 0.98196 0.99241 0.99818 1.03109 1.07183 1.08658 1.12086 1.12936 1.13438 1.13986 1.14813 1.16061 1.16559 1.19646 1.21389 1.22413 1.23923 1.24890 1.25391 1.27773 1.28519 1.30076 1.31441 1.32393 1.33212 1.35148 1.36068 1.37221 1.37749 1.39646 1.42974 1.44441 1.45688 1.47792 1.48320 1.49104 1.49974 1.52028 1.53399 1.55462 1.56435 1.57773 1.59779 1.64129 1.64538 1.68306 1.72424 1.73042 1.74421 1.78039 1.84626 1.88115 1.89388 1.89958 1.90699 1.91420 1.94455 1.97595 1.99605 2.07674 2.09242 2.11168 2.13396 2.16021 2.16311 2.18422 2.20015 2.22275 2.23549 2.25134 2.27661 2.32424 2.33485 2.38087 2.40429 2.42363 2.43663 2.45029 2.48910 2.51759 2.54488 2.56665 2.59264 2.61080 2.65038 2.66482 2.69328 2.70861 2.73833 2.93577 2.94554 2.95478 2.96308 2.97061 2.97794 2.99300 2.99949 3.00938 3.01770 3.01875 3.02447 3.03674 3.04541 3.06755 3.10856 3.13258 3.14404 3.15519 3.16612 3.18009 3.18676 3.19494 3.20551 3.21869 3.24827 3.43236 3.54975 3.55526 3.55813 3.57313 3.58941 3.59772 3.61152 3.62673 3.68943 3.71628 3.73112 3.75371 3.76100 3.77366 3.78444 3.79710 3.81517 3.81677 4.79471 4.82368 4.83118 4.84207 4.86572 4.89357 4.89519 4.90733 5.00100 5.22444 5.23557 5.23972 5.24279 5.25795 5.29139 5.31115 5.35015 5.48473 5.49322 5.51545 5.52015 5.52885 5.53615 5.55160 5.55864 5.58374 5.65977 49.72183 49.73172 49.74456 49.75379 49.77481 49.78126 49.79208 49.81327 49.83443 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 -0.662677 0.342594 0.341310 0.438742 0.328202 0.290928 -0.626684 0.309149 -0.514401 0.445269 0.311681 0.411749 -0.656120 0.355283 -0.736690 0.413090 -0.564349 0.333800 -0.889325 0.559604 0.415848 -0.725242 0.395775 0.325185 -0.712558 0.325619 0.397483 0.346738 1.00000 0.7685 0.2709 -1.2031 1.4531 3.3019 -27.5110 -53.9095 -4.4213 -0.2259 0.7289 29.3415 -1.4714 -27.8700 -4.4213 -0.2259 0.7289 107.9427 18.0051 -3.8221 -1.7329 -53.4554 15.1247 -4.3095 12.3368 -15.4257 -10.2872 -369.0009 -493.7443 -401.9190 -219.8832 -21.8336 100.5186 16.4779 0.2718 5.2291 -247.5023 -299.6085 -158.0794 -0.7925 27.9384 -55.8041 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-172 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF58 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6596852 RMSD=3.169e-09 Dipole=-0.1315228,0.5538473,-0.0526895 Quadrupole=6.7598371,-13.0416593,6.2818222,-12.0490393,-8.0635414,11.2480136 PG=C01 [X(H19O9)] 0 -2.6386579782 0.5559627523 -1.2622097301 0 -1.9263277072 0.6579572883 -1.9131197375 0 -3.475686759 0.7252679975 -1.7047852653 0 1.3955681736 0.962653977 0.4932378566 0 3.9487226642 -1.7366684981 -1.4729241009 0 0.8319702656 -1.4572941268 1.3354579757 0 -2.6410779298 1.7786729855 3.3331852662 0 -3.0654403539 1.2795339055 4.0393778883 0 0.6149531325 1.4954547476 0.1091001215 0 -0.2682454158 1.2352569913 0.6157200517 0 -2.8174152234 2.7093155967 3.5076572084 0 0.48355613 1.231159155 -0.8524816494 0 3.1624476941 -1.250933973 -1.2049344161 0 2.3810614935 -1.7335825492 -1.5354012267 0 2.4523760283 -0.0386440901 1.0289951716 0 2.8838481842 -0.5070167332 0.2655033862 0 0.0249648204 -1.735882759 0.880234629 0 -0.6602584262 -1.0986519508 1.1439458137 0 -1.5023238683 0.6791193036 1.1470125096 0 -1.9344611682 1.0948579954 1.9285007265 0 -2.1384059846 0.661963893 0.3938008575 0 0.5446177048 -2.0028581547 -1.6999937718 0 0.2649899225 -2.0171520261 -0.7435809772 0 0.1603176755 -2.7771506421 -2.1262477095 0 0.0289819175 0.5711655784 -2.2780400332 0 0.4281115787 0.9157452459 -3.0856041093 0 0.2157445266 -0.4015012755 -2.2418287623 0 3.1455052204 0.2602309415 1.6283228536 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6387,.556,-1.2622;-1.9263,.658,-1.9131;-3.4757,.7253,-1.7048;1.3956,.9627,.4932;3.9487,-1.7367,-1.4729;.832,-1.4573,1.3355;-2.6411,1.7787,3.3332;-3.0654,1.2795,4.0394;.615,1.4955,.1091;-.2682,1.2353,.6157;-2.8174,2.7093,3.5077;.4836,1.2312,-.8525;3.1624,-1.2509,-1.2049;2.3811,-1.7336,-1.5354;2.4524,-.0386,1.029;2.8838,-.507,.2655;.025,-1.7359,.8802;-.6603,-1.0987,1.1439;-1.5023,.6791,1.147;-1.9345,1.0949,1.9285;-2.1384,.662,.3938;.5446,-2.0029,-1.7;.265,-2.0172,-.7436;.1603,-2.7772,-2.1262;.029,.5712,-2.278;.4281,.9157,-3.0856;.2157,-.4015,-2.2418;3.1455,.2602,1.6283; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ CONF58 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 611.7175887646 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) -0.0256928613 0.000000 0.970310 0.000000 0.961850 1.564752 0.000000 4.418368 4.113197 5.349466 0.000000 6.978119 6.359577 7.825391 4.203657 0.000000 4.779785 4.757705 5.706362 2.623571 4.204665 0.000000 4.755279 5.412078 5.214152 5.002569 8.881542 5.150190 0.000000 5.367730 6.092304 5.785406 5.707549 9.417082 5.476424 0.963292 0.000000 3.653645 3.353936 4.540562 1.020195 4.905450 3.204649 4.590934 5.388785 0.000000 3.099503 3.078562 3.991555 1.690441 5.565752 2.996386 3.648322 4.421277 1.050907 0.000000 5.236460 5.864037 5.615988 5.466880 9.505450 5.949546 0.963136 1.545483 4.980442 4.127277 0.000000 3.220557 2.694634 4.081415 1.647672 4.604381 3.483713 5.251944 6.043840 1.005861 1.649496 5.664995 0.000000 6.076264 5.480970 6.944066 3.302366 0.962281 3.453593 7.965799 8.526000 3.969769 4.611462 8.582008 3.668987 0.000000 5.523969 4.941228 6.354222 3.515148 1.568909 3.273813 7.826938 8.355921 4.031154 4.523291 8.496820 3.585610 0.976075 0.000000 5.614428 5.321122 6.572598 1.551282 3.373713 2.175363 5.878368 6.422328 2.564330 3.032392 6.439390 3.004764 2.638994 3.074741 0.000000 5.827685 5.407528 6.770838 2.103990 2.380784 2.501606 6.720108 7.268282 3.030221 3.618544 7.304845 3.167420 1.671292 2.236183 0.994214 0.000000 4.115521 4.164234 4.999415 3.051298 4.575285 0.967521 5.047460 5.350096 3.374059 2.997267 5.894257 3.466403 3.798276 3.374388 2.965649 3.171943 0.000000 3.527237 3.746232 4.400976 2.983090 5.338331 1.546625 4.122549 4.452437 3.070254 2.424836 4.974040 3.274455 4.489266 4.102641 3.290186 3.698971 0.972182 0.000000 2.666604 3.089440 3.468291 2.984224 6.512604 3.169969 2.699098 3.342096 2.495301 1.454136 3.379912 2.871662 5.569278 5.300675 4.021040 4.628443 2.869846 1.967118 0.000000 3.311636 3.866393 3.963930 3.628574 7.362003 3.810292 1.714657 2.401879 3.157564 2.125883 2.424833 3.687716 6.426479 6.214695 4.619337 5.343002 3.598792 2.655298 0.985041 0.000000 1.733165 2.316652 2.489255 3.548137 6.803766 3.768436 3.184289 3.811957 2.890804 1.968607 3.787982 2.958359 5.857831 5.466813 4.687174 5.158102 3.265955 2.418141 0.986013 1.607574 0.000000 4.107610 3.637435 4.858554 3.785320 3.422039 3.097447 7.055602 7.533061 3.939030 4.063086 7.786365 3.343781 2.768304 1.863364 3.865884 3.401870 2.645542 3.218277 4.414569 5.376583 4.322484 0.000000 3.914213 3.650466 4.736818 3.418651 3.765700 2.226502 6.282797 6.696014 3.631521 3.565137 7.064966 3.257477 3.032359 2.277092 3.441101 3.187033 1.665383 2.294011 3.737328 4.654268 3.774601 0.996555 0.000000 4.437395 4.024858 5.066073 4.730083 3.982643 3.765175 7.642562 8.054635 4.843411 4.878675 8.408870 4.218235 3.491553 2.523854 4.765344 4.276868 3.184571 3.766280 5.042263 5.985109 4.843788 0.963799 1.581240 0.000000 2.854548 1.990963 3.554585 3.114611 4.619381 4.220996 6.330335 7.070149 2.626045 2.983825 6.793229 1.635373 3.780239 3.375745 4.145020 3.972701 3.911162 3.869539 3.753337 4.671654 3.441591 2.688051 3.018220 3.354327 0.000000 3.585985 2.642832 4.145188 3.707598 4.693691 5.033906 7.166968 7.943715 3.252247 3.779789 7.564485 2.255969 3.963333 3.638142 4.683848 4.391448 4.787644 4.809515 4.658070 5.545726 4.331013 3.232914 3.756803 3.824861 0.964468 0.000000 3.166071 2.412255 3.896754 3.276201 4.038442 3.780399 6.632901 7.283242 3.047077 3.328485 7.206513 2.160460 3.237243 2.638575 3.979004 3.662871 3.400625 3.566072 3.950158 4.924848 3.690464 1.722233 2.203973 2.379105 0.991097 1.578669 0.000000 6.472958 6.198668 7.427385 2.200931 3.774983 2.896223 6.220673 6.740030 3.199611 3.691847 6.714636 3.766041 3.211114 3.816912 0.963820 1.585689 3.779137 4.070015 4.691422 5.156818 5.441062 4.792064 4.371472 5.677485 5.006902 5.480423 4.898924 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:1.5394,2.5503,.0381;.7133,2.6632,-.4581;2.0031,3.393,.0441;-.3798,-1.2322,-1.1992;-4.4333,-1.0555,-.0996;-.5353,-1.5339,1.4023;4.444,-1.2138,.1259;4.9183,-1.5299,.9025;.2244,-.4782,-1.5266;1.0365,-.3707,-.8682;5.0556,-1.2745,-.6156;-.2887,.3863,-1.4939;-3.5052,-.8275,-.2125;-3.2976,-.0933,.3963;-1.3069,-2.2593,-.4978;-2.2214,-1.8785,-.4133;-.288,-.6881,1.8018;.626,-.5188,1.5171;1.9986,-.0726,.1805;2.9009,-.4665,.1487;2.073,.9102,.2089;-2.129,1.1144,1.2012;-1.4293,.4995,1.5552;-2.3889,1.7023,1.9194;-.9684,1.8252,-1.1168;-1.5413,2.242,-1.7711;-1.4957,1.7095,-.2857;-1.3859,-3.1566,-.8408; 0.9770801 0.5007705 0.4177946 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= 1.84D-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= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.659685245402 -688.659685245 1 6.864418594048e+02 -2.839178337290e+03 8.523848967370e+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. PT1410.100S Tue Aug 1 12:31:53 2023 -19.31983 -19.28768 -19.27965 -19.27260 -19.27072 -19.26932 -19.26065 -19.26014 -19.25229 -1.22657 -1.17666 -1.16980 -1.16627 -1.15836 -1.15550 -1.14606 -1.14342 -1.13650 -0.72913 -0.72065 -0.70378 -0.69632 -0.69148 -0.68413 -0.68227 -0.67400 -0.67189 -0.66248 -0.59842 -0.57560 -0.56894 -0.54591 -0.54339 -0.52884 -0.52580 -0.51989 -0.50695 -0.48673 -0.48235 -0.47489 -0.47173 -0.46387 -0.45565 -0.45324 -0.44815 -0.13122 -0.10401 -0.09771 -0.08160 -0.07362 -0.06280 -0.04634 -0.03545 -0.01849 -0.01604 -0.00992 -0.00588 0.00084 0.00944 0.01515 0.02191 0.02514 0.02932 0.03685 0.04370 0.05150 0.05453 0.06499 0.07350 0.07949 0.08586 0.08809 0.09421 0.09756 0.10772 0.10794 0.10952 0.12089 0.12664 0.13103 0.13377 0.13601 0.14060 0.14093 0.15265 0.15738 0.16560 0.17352 0.17787 0.18180 0.20689 0.21712 0.22563 0.24488 0.26775 0.29724 0.31097 0.33010 0.35327 0.36194 0.36951 0.37425 0.38572 0.39446 0.39874 0.41004 0.41548 0.41880 0.42815 0.43534 0.45193 0.46775 0.47333 0.47760 0.50344 0.51117 0.51808 0.54132 0.55163 0.75462 0.76818 0.78142 0.78886 0.81652 0.82381 0.83118 0.83777 0.84200 0.86401 0.86588 0.88124 0.88822 0.90617 0.90911 0.91760 0.91977 0.92133 0.93492 0.93718 0.94441 0.95749 0.96272 0.98196 0.99241 0.99818 1.03109 1.07183 1.08658 1.12086 1.12936 1.13438 1.13986 1.14813 1.16061 1.16559 1.19646 1.21389 1.22413 1.23923 1.24890 1.25391 1.27773 1.28519 1.30076 1.31441 1.32393 1.33212 1.35148 1.36068 1.37221 1.37749 1.39646 1.42974 1.44441 1.45688 1.47792 1.48320 1.49104 1.49974 1.52028 1.53399 1.55462 1.56435 1.57773 1.59779 1.64129 1.64538 1.68306 1.72424 1.73042 1.74421 1.78039 1.84626 1.88115 1.89388 1.89958 1.90699 1.91420 1.94455 1.97595 1.99605 2.07674 2.09242 2.11168 2.13396 2.16021 2.16311 2.18422 2.20015 2.22275 2.23549 2.25134 2.27661 2.32424 2.33485 2.38087 2.40429 2.42363 2.43663 2.45029 2.48910 2.51759 2.54488 2.56665 2.59264 2.61080 2.65038 2.66482 2.69328 2.70861 2.73833 2.93577 2.94554 2.95478 2.96308 2.97061 2.97794 2.99300 2.99949 3.00938 3.01770 3.01875 3.02447 3.03674 3.04541 3.06755 3.10856 3.13258 3.14404 3.15519 3.16612 3.18009 3.18676 3.19494 3.20551 3.21869 3.24827 3.43236 3.54975 3.55526 3.55813 3.57313 3.58941 3.59772 3.61152 3.62673 3.68943 3.71628 3.73112 3.75371 3.76100 3.77366 3.78444 3.79710 3.81517 3.81677 4.79471 4.82368 4.83118 4.84207 4.86572 4.89357 4.89519 4.90733 5.00100 5.22444 5.23557 5.23972 5.24279 5.25795 5.29139 5.31115 5.35015 5.48473 5.49322 5.51545 5.52015 5.52885 5.53615 5.55160 5.55864 5.58374 5.65977 49.72183 49.73172 49.74456 49.75379 49.77481 49.78126 49.79208 49.81327 49.83443 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 -0.662677 0.342594 0.341310 0.438742 0.328202 0.290928 -0.626684 0.309149 -0.514401 0.445269 0.311681 0.411749 -0.656120 0.355283 -0.736690 0.413090 -0.564349 0.333800 -0.889325 0.559604 0.415848 -0.725242 0.395775 0.325185 -0.712558 0.325619 0.397483 0.346738 1.00000 0.7685 0.2709 -1.2031 1.4531 3.3019 -27.5110 -53.9095 -4.4213 -0.2259 0.7289 29.3415 -1.4714 -27.8700 -4.4213 -0.2259 0.7289 107.9427 18.0051 -3.8221 -1.7329 -53.4554 15.1247 -4.3095 12.3368 -15.4257 -10.2872 -369.0009 -493.7443 -401.9190 -219.8832 -21.8336 100.5186 16.4779 0.2718 5.2291 -247.5023 -299.6085 -158.0794 -0.7925 27.9384 -55.8041 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-172 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF58 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6596852 RMSD=3.169e-09 Dipole=-0.1315228,0.5538473,-0.0526895 Quadrupole=6.7598371,-13.0416593,6.2818222,-12.0490393,-8.0635414,11.2480136 PG=C01 [X(H19O9)] 0 -2.6386579782 0.5559627523 -1.2622097301 0 -1.9263277072 0.6579572883 -1.9131197375 0 -3.475686759 0.7252679975 -1.7047852653 0 1.3955681736 0.962653977 0.4932378566 0 3.9487226642 -1.7366684981 -1.4729241009 0 0.8319702656 -1.4572941268 1.3354579757 0 -2.6410779298 1.7786729855 3.3331852662 0 -3.0654403539 1.2795339055 4.0393778883 0 0.6149531325 1.4954547476 0.1091001215 0 -0.2682454158 1.2352569913 0.6157200517 0 -2.8174152234 2.7093155967 3.5076572084 0 0.48355613 1.231159155 -0.8524816494 0 3.1624476941 -1.250933973 -1.2049344161 0 2.3810614935 -1.7335825492 -1.5354012267 0 2.4523760283 -0.0386440901 1.0289951716 0 2.8838481842 -0.5070167332 0.2655033862 0 0.0249648204 -1.735882759 0.880234629 0 -0.6602584262 -1.0986519508 1.1439458137 0 -1.5023238683 0.6791193036 1.1470125096 0 -1.9344611682 1.0948579954 1.9285007265 0 -2.1384059846 0.661963893 0.3938008575 0 0.5446177048 -2.0028581547 -1.6999937718 0 0.2649899225 -2.0171520261 -0.7435809772 0 0.1603176755 -2.7771506421 -2.1262477095 0 0.0289819175 0.5711655784 -2.2780400332 0 0.4281115787 0.9157452459 -3.0856041093 0 0.2157445266 -0.4015012755 -2.2418287623 0 3.1455052204 0.2602309415 1.6283228536 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6387,.556,-1.2622;-1.9263,.658,-1.9131;-3.4757,.7253,-1.7048;1.3956,.9627,.4932;3.9487,-1.7367,-1.4729;.832,-1.4573,1.3355;-2.6411,1.7787,3.3332;-3.0654,1.2795,4.0394;.615,1.4955,.1091;-.2682,1.2353,.6157;-2.8174,2.7093,3.5077;.4836,1.2312,-.8525;3.1624,-1.2509,-1.2049;2.3811,-1.7336,-1.5354;2.4524,-.0386,1.029;2.8838,-.507,.2655;.025,-1.7359,.8802;-.6603,-1.0987,1.1439;-1.5023,.6791,1.147;-1.9345,1.0949,1.9285;-2.1384,.662,.3938;.5446,-2.0029,-1.7;.265,-2.0172,-.7436;.1603,-2.7772,-2.1262;.029,.5712,-2.278;.4281,.9157,-3.0856;.2157,-.4015,-2.2418;3.1455,.2602,1.6283; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point basicity/ CONF58 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 522 A 522 731 576 45 45 611.7175887646 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) -0.0256928613 0.000000 0.970310 0.000000 0.961850 1.564752 0.000000 4.418368 4.113197 5.349466 0.000000 6.978119 6.359577 7.825391 4.203657 0.000000 4.779785 4.757705 5.706362 2.623571 4.204665 0.000000 4.755279 5.412078 5.214152 5.002569 8.881542 5.150190 0.000000 5.367730 6.092304 5.785406 5.707549 9.417082 5.476424 0.963292 0.000000 3.653645 3.353936 4.540562 1.020195 4.905450 3.204649 4.590934 5.388785 0.000000 3.099503 3.078562 3.991555 1.690441 5.565752 2.996386 3.648322 4.421277 1.050907 0.000000 5.236460 5.864037 5.615988 5.466880 9.505450 5.949546 0.963136 1.545483 4.980442 4.127277 0.000000 3.220557 2.694634 4.081415 1.647672 4.604381 3.483713 5.251944 6.043840 1.005861 1.649496 5.664995 0.000000 6.076264 5.480970 6.944066 3.302366 0.962281 3.453593 7.965799 8.526000 3.969769 4.611462 8.582008 3.668987 0.000000 5.523969 4.941228 6.354222 3.515148 1.568909 3.273813 7.826938 8.355921 4.031154 4.523291 8.496820 3.585610 0.976075 0.000000 5.614428 5.321122 6.572598 1.551282 3.373713 2.175363 5.878368 6.422328 2.564330 3.032392 6.439390 3.004764 2.638994 3.074741 0.000000 5.827685 5.407528 6.770838 2.103990 2.380784 2.501606 6.720108 7.268282 3.030221 3.618544 7.304845 3.167420 1.671292 2.236183 0.994214 0.000000 4.115521 4.164234 4.999415 3.051298 4.575285 0.967521 5.047460 5.350096 3.374059 2.997267 5.894257 3.466403 3.798276 3.374388 2.965649 3.171943 0.000000 3.527237 3.746232 4.400976 2.983090 5.338331 1.546625 4.122549 4.452437 3.070254 2.424836 4.974040 3.274455 4.489266 4.102641 3.290186 3.698971 0.972182 0.000000 2.666604 3.089440 3.468291 2.984224 6.512604 3.169969 2.699098 3.342096 2.495301 1.454136 3.379912 2.871662 5.569278 5.300675 4.021040 4.628443 2.869846 1.967118 0.000000 3.311636 3.866393 3.963930 3.628574 7.362003 3.810292 1.714657 2.401879 3.157564 2.125883 2.424833 3.687716 6.426479 6.214695 4.619337 5.343002 3.598792 2.655298 0.985041 0.000000 1.733165 2.316652 2.489255 3.548137 6.803766 3.768436 3.184289 3.811957 2.890804 1.968607 3.787982 2.958359 5.857831 5.466813 4.687174 5.158102 3.265955 2.418141 0.986013 1.607574 0.000000 4.107610 3.637435 4.858554 3.785320 3.422039 3.097447 7.055602 7.533061 3.939030 4.063086 7.786365 3.343781 2.768304 1.863364 3.865884 3.401870 2.645542 3.218277 4.414569 5.376583 4.322484 0.000000 3.914213 3.650466 4.736818 3.418651 3.765700 2.226502 6.282797 6.696014 3.631521 3.565137 7.064966 3.257477 3.032359 2.277092 3.441101 3.187033 1.665383 2.294011 3.737328 4.654268 3.774601 0.996555 0.000000 4.437395 4.024858 5.066073 4.730083 3.982643 3.765175 7.642562 8.054635 4.843411 4.878675 8.408870 4.218235 3.491553 2.523854 4.765344 4.276868 3.184571 3.766280 5.042263 5.985109 4.843788 0.963799 1.581240 0.000000 2.854548 1.990963 3.554585 3.114611 4.619381 4.220996 6.330335 7.070149 2.626045 2.983825 6.793229 1.635373 3.780239 3.375745 4.145020 3.972701 3.911162 3.869539 3.753337 4.671654 3.441591 2.688051 3.018220 3.354327 0.000000 3.585985 2.642832 4.145188 3.707598 4.693691 5.033906 7.166968 7.943715 3.252247 3.779789 7.564485 2.255969 3.963333 3.638142 4.683848 4.391448 4.787644 4.809515 4.658070 5.545726 4.331013 3.232914 3.756803 3.824861 0.964468 0.000000 3.166071 2.412255 3.896754 3.276201 4.038442 3.780399 6.632901 7.283242 3.047077 3.328485 7.206513 2.160460 3.237243 2.638575 3.979004 3.662871 3.400625 3.566072 3.950158 4.924848 3.690464 1.722233 2.203973 2.379105 0.991097 1.578669 0.000000 6.472958 6.198668 7.427385 2.200931 3.774983 2.896223 6.220673 6.740030 3.199611 3.691847 6.714636 3.766041 3.211114 3.816912 0.963820 1.585689 3.779137 4.070015 4.691422 5.156818 5.441062 4.792064 4.371472 5.677485 5.006902 5.480423 4.898924 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:1.5394,2.5503,.0381;.7133,2.6632,-.4581;2.0031,3.393,.0441;-.3798,-1.2322,-1.1992;-4.4333,-1.0555,-.0996;-.5353,-1.5339,1.4023;4.444,-1.2138,.1259;4.9183,-1.5299,.9025;.2244,-.4782,-1.5266;1.0365,-.3707,-.8682;5.0556,-1.2745,-.6156;-.2887,.3863,-1.4939;-3.5052,-.8275,-.2125;-3.2976,-.0933,.3963;-1.3069,-2.2593,-.4978;-2.2214,-1.8785,-.4133;-.288,-.6881,1.8018;.626,-.5188,1.5171;1.9986,-.0726,.1805;2.9009,-.4665,.1487;2.073,.9102,.2089;-2.129,1.1144,1.2012;-1.4293,.4995,1.5552;-2.3889,1.7023,1.9194;-.9684,1.8252,-1.1168;-1.5413,2.242,-1.7711;-1.4957,1.7095,-.2857;-1.3859,-3.1566,-.8408; 0.9770801 0.5007705 0.4177946 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= 1.01D-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= 569 569 569 569 569 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.667526436024 -688.685859777826 -0.018333341802 -688.685943531913 -0.000083754087 -688.685982966538 -0.000039434626 -688.685993553286 -0.000010586747 -688.685993778101 -0.000000224815 -688.685993830761 -0.000000052660 -688.685993833128 -0.000000002368 -688.685993833188 -0.000000000060 -688.685993833267 -0.000000000078 -688.685993833 10 6.863761466147e+02 -2.839205144374e+03 8.524511080225e+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. PT1318.600S Tue Aug 1 12:34:39 2023 -19.31947 -19.28680 -19.27897 -19.27236 -19.26995 -19.26960 -19.26016 -19.26009 -19.25299 -1.22521 -1.17515 -1.16854 -1.16548 -1.15709 -1.15454 -1.14476 -1.14244 -1.13569 -0.72772 -0.71939 -0.70218 -0.69479 -0.69097 -0.68263 -0.68097 -0.67300 -0.67036 -0.66202 -0.59828 -0.57518 -0.56881 -0.54593 -0.54334 -0.52895 -0.52620 -0.51990 -0.50734 -0.48654 -0.48257 -0.47546 -0.47135 -0.46479 -0.45594 -0.45419 -0.44940 -0.13207 -0.10484 -0.09878 -0.08264 -0.07467 -0.06379 -0.04737 -0.03693 -0.01922 -0.01737 -0.01076 -0.00625 0.00044 0.00889 0.01404 0.02090 0.02388 0.02772 0.03515 0.04132 0.04958 0.05230 0.06352 0.07019 0.07714 0.08293 0.08358 0.09137 0.09431 0.10198 0.10454 0.10466 0.11772 0.12397 0.12745 0.13016 0.13222 0.13793 0.13809 0.15019 0.15465 0.16274 0.16624 0.17186 0.17528 0.19344 0.20699 0.21736 0.23822 0.25668 0.28018 0.29317 0.31793 0.32105 0.33447 0.34623 0.34972 0.36185 0.36641 0.37053 0.37688 0.38092 0.38392 0.39554 0.39897 0.40672 0.42402 0.42566 0.43707 0.44024 0.45614 0.46316 0.47252 0.48073 0.49174 0.50058 0.51376 0.51952 0.53023 0.53979 0.54206 0.55584 0.56214 0.57316 0.58495 0.59497 0.60264 0.62341 0.63265 0.63923 0.65175 0.65580 0.66907 0.67790 0.68792 0.70059 0.70345 0.70838 0.71983 0.72513 0.73119 0.75194 0.76170 0.76476 0.77244 0.78132 0.78241 0.79040 0.79527 0.79849 0.81083 0.81728 0.83349 0.83720 0.84617 0.84791 0.85653 0.86655 0.87129 0.87952 0.89496 0.90337 0.91823 0.92390 0.92612 0.93170 0.94404 0.96445 0.97436 0.97720 0.98344 0.98755 0.99904 1.00595 1.01142 1.02073 1.02478 1.03372 1.04152 1.04311 1.04890 1.05725 1.05860 1.06818 1.08957 1.10274 1.10798 1.12393 1.12630 1.14856 1.15342 1.16168 1.17026 1.18327 1.19289 1.19980 1.20328 1.21094 1.22020 1.23650 1.24843 1.25901 1.26628 1.28445 1.29307 1.30837 1.32600 1.33347 1.35019 1.35904 1.36857 1.37238 1.38456 1.39077 1.41490 1.41905 1.42453 1.44274 1.45687 1.47471 1.48151 1.49667 1.49979 1.50964 1.52689 1.54591 1.55077 1.58239 1.58935 1.62059 1.63761 1.64457 1.69221 1.69726 1.70031 1.74131 1.75311 1.79557 1.80805 1.86269 1.89299 1.93879 1.95063 1.99809 2.05180 2.08210 2.08533 2.10046 2.11935 2.12152 2.14186 2.19050 2.55817 2.56158 2.57125 2.58885 2.59856 2.61859 2.62034 2.63796 2.65608 2.67469 2.70887 2.72828 2.75394 2.78410 2.81694 2.82863 2.84277 2.89399 2.91299 2.92557 2.93675 2.98075 3.01041 3.04783 3.05216 3.07014 3.08615 3.09769 3.10768 3.11312 3.11568 3.14521 3.15344 3.15707 3.17992 3.18711 3.19846 3.20524 3.21001 3.22521 3.23464 3.24568 3.26095 3.27107 3.27919 3.28832 3.30202 3.31454 3.32116 3.32571 3.33460 3.34574 3.35403 3.35871 3.37406 3.38269 3.39135 3.39466 3.39801 3.41475 3.42366 3.44351 3.48021 3.50666 3.56626 3.65992 3.67825 3.69151 3.70276 3.71269 3.72584 3.75997 3.80219 3.82784 3.85481 3.85979 3.87246 3.87597 3.89559 3.90701 3.93331 3.94581 3.97119 3.98236 3.99173 4.01149 4.02964 4.03217 4.05928 4.07539 4.10067 4.10835 4.18445 4.19253 4.20545 4.22659 4.23490 4.25232 4.25982 4.28229 4.29780 4.31946 4.44504 4.48676 4.49159 4.49848 4.50815 4.51647 4.53011 4.55482 4.61870 4.65599 4.68575 4.68968 4.70126 4.70796 4.72014 4.72324 4.73512 4.77989 4.78866 4.85763 4.90584 4.92897 4.95187 4.97336 4.99698 5.00563 5.01942 5.02282 5.04138 5.04847 5.06476 5.07129 5.08268 5.09473 5.10403 5.11350 5.11419 5.11714 5.12365 5.13381 5.15646 5.16048 5.16538 5.19085 5.20521 5.20960 5.22814 5.24565 5.25490 5.26093 5.28469 5.29386 5.30719 5.31052 5.32525 5.32742 5.33402 5.35429 5.36703 5.37745 5.38400 5.39395 5.40966 5.41647 5.42827 5.43366 5.43443 5.44555 5.44635 5.46263 5.46753 5.47682 5.49984 5.50289 5.52225 5.52868 5.53698 5.56162 5.60348 5.61125 5.63480 5.63619 5.64418 5.64813 5.67793 5.68716 5.69451 5.72028 5.73771 5.77590 6.54930 6.64316 6.77888 6.79290 6.80346 6.82296 6.85784 6.86129 6.87079 6.87823 6.88057 6.88424 6.88830 6.89464 6.91479 6.93533 6.95796 6.98258 7.01704 14.19374 14.20937 14.21132 14.22298 14.22594 14.22870 14.23636 14.24170 14.25571 14.26578 14.26869 14.27917 14.28253 14.29582 14.30340 14.30936 14.31925 14.32128 14.32794 14.34011 14.34523 14.35055 14.36041 14.36418 14.37222 14.38772 14.40560 14.53076 14.53576 14.53674 14.54599 14.55888 14.56435 14.56701 14.57939 14.68426 14.75622 14.88114 14.88953 14.89044 14.90265 14.93917 14.95601 14.95825 14.96705 49.84461 49.85649 49.87062 49.87841 49.89940 49.90223 49.91718 49.93481 49.94776 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 -0.583161 0.321701 0.266420 0.504580 0.264830 0.243737 -0.503861 0.250936 -0.664012 0.558184 0.252564 0.466797 -0.611858 0.354682 -0.706281 0.439912 -0.534151 0.308526 -0.859515 0.507071 0.411178 -0.729197 0.452597 0.284377 -0.697093 0.284935 0.424003 0.292099 1.00000 0.7837 0.2186 -1.1789 1.4325 2.3075 -27.7929 -53.1850 -4.3440 -0.0759 0.8384 28.5310 -1.5694 -26.9616 -4.3440 -0.0759 0.8384 104.1344 16.9206 -3.6609 -1.8502 -51.8754 14.2811 -4.2305 12.0157 -14.9887 -9.9672 -406.5395 -499.2039 -396.0876 -212.0063 -19.5620 98.9597 17.1399 0.0299 5.0768 -250.6858 -298.7559 -157.7568 0.4526 27.9633 -55.2417 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-172 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF58 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6859938 RMSD=1.138e-09 Dipole=-0.1271381,0.5482062,-0.0303679 Quadrupole=6.6096842,-12.6731551,6.063471,-11.5701715,-7.9362999,10.9544862 PG=C01 [X(H19O9)] 0 -2.6386579782 0.5559627523 -1.2622097301 0 -1.9263277072 0.6579572883 -1.9131197375 0 -3.475686759 0.7252679975 -1.7047852653 0 1.3955681736 0.962653977 0.4932378566 0 3.9487226642 -1.7366684981 -1.4729241009 0 0.8319702656 -1.4572941268 1.3354579757 0 -2.6410779298 1.7786729855 3.3331852662 0 -3.0654403539 1.2795339055 4.0393778883 0 0.6149531325 1.4954547476 0.1091001215 0 -0.2682454158 1.2352569913 0.6157200517 0 -2.8174152234 2.7093155967 3.5076572084 0 0.48355613 1.231159155 -0.8524816494 0 3.1624476941 -1.250933973 -1.2049344161 0 2.3810614935 -1.7335825492 -1.5354012267 0 2.4523760283 -0.0386440901 1.0289951716 0 2.8838481842 -0.5070167332 0.2655033862 0 0.0249648204 -1.735882759 0.880234629 0 -0.6602584262 -1.0986519508 1.1439458137 0 -1.5023238683 0.6791193036 1.1470125096 0 -1.9344611682 1.0948579954 1.9285007265 0 -2.1384059846 0.661963893 0.3938008575 0 0.5446177048 -2.0028581547 -1.6999937718 0 0.2649899225 -2.0171520261 -0.7435809772 0 0.1603176755 -2.7771506421 -2.1262477095 0 0.0289819175 0.5711655784 -2.2780400332 0 0.4281115787 0.9157452459 -3.0856041093 0 0.2157445266 -0.4015012755 -2.2418287623 0 3.1455052204 0.2602309415 1.6283228536