Gaussian 16 GINC-CIBELES2-171 LAMSABHI Optimization basicity/ CONF38 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:-1.9594,-.994,.1402;-2.1219,-.2729,-.5063;-2.7874,-1.4676,.2539;2.0493,1.2832,1.4678;-3.5983,.6532,-4.5201;1.891,-2.6589,2.4784;-2.0165,1.0623,-1.6322;-2.3929,1.8996,-1.3469;1.1389,1.6391,1.1596;.4268,1.103,1.6734;-2.2985,.9345,-2.5689;1.0224,1.4076,.1572;-2.7025,.7146,-4.1812;-2.1693,1.0837,-4.889;3.2458,.4559,1.8835;2.9124,-.4428,2.0671;1.6754,-1.8146,2.0754;1.3988,-1.9976,1.1567;-.5029,.1064,2.3334;-1.1538,-.2519,1.7061;.055,-.6431,2.5894;.5535,-1.9363,-.4655;-.4008,-1.8027,-.3014;.6381,-2.6721,-1.0769;.7693,.8954,-1.2087;-.1531,1.0481,-1.482;.8904,-.0665,-1.1981;3.7817,.7357,2.6295; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228772/Gau-25594.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228772/" 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/ CONF38 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 2 4 4 5 6 7 7 7 9 9 10 11 12 13 15 15 16 17 18 19 19 22 22 25 25 2 3 20 23 7 9 15 13 17 8 11 26 10 12 19 13 25 14 16 28 17 18 22 20 21 23 24 26 27 0.982 0.9606 1.9109 1.8105 1.7497 1.0249 1.5129 0.9598 0.9601 0.9613 0.9866 1.8695 1.0288 1.0353 1.5143 1.6766 1.4805 0.96 0.976 0.9602 1.8472 0.9767 1.8302 0.9724 0.9688 0.9775 0.9605 0.9741 0.9696 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 2 3 3 20 2 2 2 8 8 11 4 4 10 5 5 11 4 4 16 15 6 6 16 17 10 10 20 1 18 18 23 1 12 12 26 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 16 17 17 17 18 19 19 19 20 22 22 22 23 25 25 25 3 20 23 20 23 23 8 11 26 11 26 26 10 12 12 11 14 14 16 28 28 17 16 18 18 22 20 21 21 19 23 24 24 22 26 27 27 107.2931 108.9097 108.0545 117.2497 123.4055 90.5996 116.7482 119.6632 90.1454 106.4245 111.9002 111.1128 106.4731 108.2663 106.8064 124.9536 106.4136 121.656 106.5549 119.7064 108.2292 155.9915 120.305 107.0754 108.9388 163.3668 111.8586 105.7091 105.7202 162.5322 107.862 119.8576 107.3152 160.4555 111.4975 108.1643 106.0657 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 1 9 9 7 9 7 1 9 9 7 9 7 2 4 10 11 12 26 2 4 10 11 12 26 7 15 19 13 25 25 7 15 19 13 25 25 4 18 5 24 1 19 4 18 5 24 1 19 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 167.9961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 167.1901 178.9101 178.5025 172.6781 166.509 174.738 180.757 170.3086 182.3558 183.8743 174.3207 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 3 3 3 20 20 20 23 23 23 2 3 23 2 3 20 2 2 8 8 26 26 2 2 8 8 11 11 10 10 12 12 4 4 12 12 4 4 10 10 4 28 15 15 6 16 17 17 10 21 18 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 15 15 16 16 17 17 18 18 19 19 22 22 7 7 7 7 7 7 7 7 7 20 20 20 23 23 23 13 13 13 13 13 13 25 25 25 25 25 25 15 15 15 15 19 19 19 19 25 25 25 25 16 16 17 17 18 18 22 22 20 20 23 23 8 11 26 8 11 26 8 11 26 19 19 19 22 22 22 5 14 5 14 5 14 12 27 12 27 12 27 16 28 16 28 20 21 20 21 26 27 26 27 17 17 6 18 22 22 23 24 1 1 1 1 79.2451 -56.1973 -168.2858 -51.1518 173.4057 61.3173 -144.7568 79.8007 -32.2877 -81.0465 156.9566 28.2954 63.7591 -170.1186 -46.3794 75.8073 -137.1246 -60.6276 86.4405 177.772 -35.1598 -71.9518 40.8082 45.1719 157.9319 167.4845 -79.7555 28.0977 -93.1479 -82.9601 155.7943 -129.5927 -17.1046 -16.7037 95.7845 168.1514 53.7743 55.9559 -58.4212 11.1726 141.129 -177.9702 57.9656 144.9047 -83.5292 -42.4666 -165.5288 44.7344 -69.8464 73.0814 -156.5009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 601.9334099630 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.33D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 26 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00105 0.00145 0.00211 0.00260 0.00323 0.00467 0.00540 0.00696 0.00725 0.00821 0.00965 0.01167 0.01355 0.01549 0.01828 0.02071 0.02414 0.02663 0.03051 0.03293 0.03519 0.03632 0.03837 0.03986 0.04215 0.04589 0.04878 0.05095 0.05485 0.05571 0.05777 0.05918 0.06089 0.06377 0.06710 0.06986 0.07335 0.07502 0.07910 0.08506 0.09038 0.09286 0.09411 0.10336 0.10763 0.11203 0.11803 0.12440 0.12634 0.12908 0.13773 0.14577 0.14971 0.15735 0.16201 0.18493 0.19987 0.20332 0.22400 0.39350 0.41114 0.42748 0.49692 0.50055 0.50684 0.51382 0.51521 0.52103 0.53147 0.53443 0.54273 0.55194 0.55346 0.55415 0.55462 0.55500 0.55566 0.57611 -9.77140155e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 1.85943 1.82175 3.62399 3.44904 3.37207 1.91310 2.96882 1.82058 1.82137 1.82288 1.86349 3.54241 1.94560 1.95082 2.88657 3.25104 2.84723 1.82100 1.84409 1.81808 3.55800 1.85133 3.49759 1.84176 1.84097 1.85401 1.82198 1.84488 1.84137 1.86839 1.92961 1.89360 2.03334 2.15824 1.56153 2.04204 2.07380 1.54924 1.85126 1.98640 1.95129 1.84411 1.88516 1.82810 2.21658 1.85874 2.16500 1.93854 2.25854 1.90840 2.66015 2.09204 1.86955 1.94320 2.79246 1.98718 1.85260 1.84929 2.83668 1.89905 2.07574 1.87231 2.75258 1.98628 1.91336 1.85187 2.90973 2.85090 3.09243 3.10219 2.98145 2.89606 3.03175 3.16083 2.95002 3.18050 3.21383 3.04544 1.31876 -1.03197 -2.97996 -0.96519 2.96727 1.01928 -2.57957 1.35289 -0.59511 -1.41178 2.73382 0.50099 1.15073 -2.92540 -0.79606 1.08603 -2.39239 -1.28335 1.52142 2.83066 -0.64775 -1.31350 0.69739 0.72754 2.73842 2.89259 -1.37971 0.45190 -1.97587 -1.42449 2.43093 -2.31776 -0.33646 -0.37571 1.60559 2.98931 0.96295 1.07031 -0.95605 0.25890 2.85760 -3.07364 1.00932 2.53921 -1.42585 -0.84530 -2.99452 0.85293 -1.17648 1.30008 -2.71637 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00002 0.00000 -0.00000 0.00002 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00002 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 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 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00005 -0.00002 0.00016 0.00029 0.00006 -0.00001 -0.00017 -0.00003 -0.00003 -0.00003 -0.00006 0.00013 0.00012 -0.00001 -0.00028 0.00006 0.00007 -0.00003 0.00000 0.00000 0.00029 -0.00008 0.00013 -0.00001 -0.00002 -0.00003 -0.00002 -0.00004 0.00000 -0.00013 -0.00000 -0.00012 0.00021 0.00008 -0.00004 0.00012 -0.00002 -0.00024 -0.00004 0.00007 0.00011 -0.00001 -0.00014 -0.00007 0.00000 -0.00006 0.00017 0.00016 -0.00013 -0.00046 -0.00059 -0.00002 -0.00000 -0.00006 0.00004 -0.00007 -0.00015 0.00020 0.00022 0.00014 0.00007 -0.00000 0.00003 0.00017 -0.00002 0.00002 0.00025 0.00027 -0.00026 0.00037 0.00039 -0.00026 0.00038 -0.00041 -0.00028 0.00018 -0.00018 0.00010 0.00001 0.00010 0.00004 0.00002 0.00011 0.00004 0.00001 0.00010 0.00003 -0.00001 0.00001 -0.00015 -0.00040 -0.00064 -0.00037 -0.00096 -0.00067 -0.00104 -0.00075 -0.00105 -0.00076 0.00000 -0.00000 0.00000 -0.00000 0.00013 0.00012 -0.00007 0.00060 -0.00002 0.00065 0.00019 0.00023 -0.00005 -0.00001 0.00017 -0.00004 0.00015 -0.00006 0.00034 -0.00027 0.00013 0.00021 -0.00112 -0.00120 0.00123 0.00106 0.00043 0.00052 0.00004 0.00022 0.00002 0.00001 -0.00019 -0.00002 0.00004 -0.00001 0.00015 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00004 -0.00004 0.00009 0.00006 0.00017 0.00001 -0.00001 0.00000 0.00019 0.00003 0.00013 -0.00003 -0.00001 0.00000 0.00001 0.00001 -0.00000 0.00006 0.00000 0.00004 0.00001 -0.00002 -0.00012 -0.00002 -0.00000 0.00001 0.00001 -0.00002 0.00002 0.00003 0.00006 0.00001 -0.00005 0.00002 -0.00002 0.00002 -0.00009 0.00020 -0.00005 -0.00001 -0.00003 0.00002 0.00005 -0.00005 -0.00005 -0.00018 -0.00004 0.00006 0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00006 0.00010 0.00034 -0.00017 -0.00051 0.00036 -0.00010 0.00039 0.00028 -0.00007 0.00001 -0.00003 0.00000 -0.00002 -0.00003 -0.00010 -0.00013 -0.00014 0.00003 0.00001 0.00000 -0.00020 -0.00029 -0.00021 0.00012 0.00024 0.00016 -0.00010 -0.00021 -0.00010 -0.00021 -0.00015 -0.00026 -0.00002 0.00010 0.00001 0.00012 -0.00005 0.00007 -0.00015 -0.00030 -0.00020 -0.00035 -0.00015 -0.00034 -0.00000 -0.00018 -0.00029 -0.00017 -0.00025 -0.00013 -0.00012 0.00000 -0.00045 -0.00042 -0.00022 -0.00024 0.00018 0.00009 0.00002 0.00022 0.00001 0.00008 -0.00003 -0.00001 -0.00003 0.00027 0.00010 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00004 0.00014 0.00008 -0.00005 -0.00019 0.00012 0.00024 -0.00002 -0.00001 0.00000 0.00048 -0.00005 0.00025 -0.00004 -0.00003 -0.00002 -0.00001 -0.00003 -0.00000 -0.00007 -0.00000 -0.00008 0.00022 0.00007 -0.00015 0.00010 -0.00002 -0.00023 -0.00003 0.00005 0.00013 0.00002 -0.00008 -0.00006 -0.00005 -0.00003 0.00015 0.00018 -0.00022 -0.00026 -0.00065 -0.00003 -0.00003 -0.00004 0.00009 -0.00012 -0.00020 0.00002 0.00018 0.00020 0.00008 0.00001 0.00001 0.00017 -0.00000 0.00001 0.00019 0.00037 0.00008 0.00020 -0.00012 0.00010 0.00027 -0.00002 -0.00000 0.00011 -0.00017 0.00007 0.00002 0.00008 0.00001 -0.00009 -0.00002 -0.00010 0.00004 0.00011 0.00003 -0.00021 -0.00029 -0.00036 -0.00028 -0.00040 -0.00021 -0.00106 -0.00088 -0.00114 -0.00096 -0.00119 -0.00102 -0.00001 0.00009 0.00002 0.00012 0.00008 0.00019 -0.00023 0.00030 -0.00023 0.00030 0.00004 -0.00010 -0.00005 -0.00019 -0.00012 -0.00021 -0.00010 -0.00019 0.00022 -0.00026 -0.00032 -0.00020 -0.00134 -0.00144 0.00141 0.00116 0.00044 0.00074 0.00005 0.00031 1.85940 1.82174 3.62396 3.44931 3.37217 1.91309 2.96881 1.82056 1.82136 1.82286 1.86344 3.54255 1.94568 1.95078 2.88638 3.25116 2.84748 1.82097 1.84409 1.81808 3.55847 1.85128 3.49784 1.84172 1.84094 1.85399 1.82196 1.84486 1.84137 1.86832 1.92961 1.89352 2.03356 2.15831 1.56138 2.04214 2.07378 1.54901 1.85122 1.98645 1.95141 1.84413 1.88508 1.82804 2.21653 1.85871 2.16515 1.93871 2.25832 1.90814 2.65950 2.09201 1.86952 1.94316 2.79255 1.98706 1.85241 1.84931 2.83686 1.89925 2.07582 1.87233 2.75259 1.98645 1.91336 1.85188 2.90991 2.85127 3.09250 3.10239 2.98133 2.89615 3.03203 3.16080 2.95002 3.18061 3.21366 3.04551 1.31878 -1.03188 -2.97996 -0.96527 2.96725 1.01918 -2.57953 1.35299 -0.59508 -1.41199 2.73353 0.50063 1.15046 -2.92580 -0.79627 1.08497 -2.39327 -1.28449 1.52045 2.82947 -0.64877 -1.31351 0.69748 0.72755 2.73855 2.89267 -1.37952 0.45167 -1.97557 -1.42471 2.43123 -2.31772 -0.33656 -0.37576 1.60540 2.98919 0.96274 1.07021 -0.95624 0.25912 2.85733 -3.07396 1.00912 2.53787 -1.42728 -0.84389 -2.99336 0.85338 -1.17574 1.30014 -2.71606 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000005 0.001741 0.000353 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.010321e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 2 4 4 5 6 7 7 7 9 9 10 11 12 13 15 15 16 17 18 19 19 22 22 25 25 2 3 20 23 7 9 15 13 17 8 11 26 10 12 19 13 25 14 16 28 17 18 22 20 21 23 24 26 27 0.984 0.964 1.9177 1.8252 1.7844 1.0124 1.571 0.9634 0.9638 0.9646 0.9861 1.8746 1.0296 1.0323 1.5275 1.7204 1.5067 0.9636 0.9759 0.9621 1.8828 0.9797 1.8508 0.9746 0.9742 0.9811 0.9641 0.9763 0.9744 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 2 3 3 20 2 2 2 8 8 11 4 4 10 5 5 11 4 4 16 15 6 6 16 17 10 10 20 1 18 18 23 1 12 12 26 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 16 17 17 17 18 19 19 19 20 22 22 22 23 25 25 25 3 20 23 20 23 23 8 11 26 11 26 26 10 12 12 11 14 14 16 28 28 17 16 18 18 22 20 21 21 19 23 24 24 22 26 27 27 107.0506 110.5583 108.4952 116.5015 123.6582 89.4692 117.0004 118.8199 88.7648 106.0692 113.8126 111.8004 105.66 108.0118 104.7423 127.0008 106.498 124.0454 111.0699 129.4046 109.343 152.4153 119.8648 107.1173 111.3374 159.9962 113.8569 106.1464 105.9564 162.5299 108.8076 118.9309 107.2756 157.7115 113.8053 109.6275 106.1041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 1 9 9 7 9 7 1 9 9 7 9 2 4 10 11 12 26 2 4 10 11 12 7 15 19 13 25 25 7 15 19 13 25 4 18 5 24 1 19 4 18 5 24 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 166.7151 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 163.3443 177.1829 177.7422 170.8243 165.9319 173.7066 181.1022 169.0237 182.2292 184.1389 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 3 3 3 20 20 20 23 23 23 2 3 23 2 3 20 2 2 8 8 26 26 2 2 8 8 11 11 10 10 12 12 4 4 12 12 4 4 10 10 4 28 15 15 6 16 17 17 10 21 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 15 15 16 16 17 17 18 18 19 19 22 7 7 7 7 7 7 7 7 7 20 20 20 23 23 23 13 13 13 13 13 13 25 25 25 25 25 25 15 15 15 15 19 19 19 19 25 25 25 25 16 16 17 17 18 18 22 22 20 20 23 8 11 26 8 11 26 8 11 26 19 19 19 22 22 22 5 14 5 14 5 14 12 27 12 27 12 27 16 28 16 28 20 21 20 21 26 27 26 27 17 17 6 18 22 22 23 24 1 1 1 75.5594 -59.1274 -170.7393 -55.3011 170.0121 58.4002 -147.7985 77.5147 -34.0972 -80.8888 156.6361 28.7045 65.9322 -167.6128 -45.611 62.2247 -137.0738 -73.5307 87.1708 162.1851 -37.1133 -75.2578 39.9574 41.6849 156.9001 165.7332 -79.0516 25.892 -113.2089 -81.6171 139.282 -132.7977 -19.2776 -21.5266 91.9935 171.2747 55.1729 61.3242 -54.7776 14.8341 163.7282 -176.1065 57.8298 145.4861 -81.695 -48.4324 -171.5734 48.8694 -67.4071 74.4893 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0252500121 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 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5.188469 3.385015 6.820521 0.000000 3.323948 2.382771 3.791791 5.384295 3.728060 7.394313 0.964626 0.000000 4.268960 4.223990 5.154460 1.012372 7.592306 4.621567 4.336194 4.443133 0.000000 3.596245 3.711585 4.409918 1.627144 7.521587 4.129566 4.198006 4.324704 1.029567 0.000000 3.364237 2.419316 3.781247 6.009371 2.425454 7.499974 0.986115 1.558693 5.200470 5.125405 0.000000 3.878560 3.700686 4.820524 1.654365 6.733424 4.787478 3.617004 3.856553 1.032331 1.632988 4.395770 0.000000 4.744552 3.894354 5.007947 7.497471 0.963410 8.785367 2.705581 3.132684 6.756484 6.759850 1.720378 5.865762 0.000000 5.505644 4.659374 5.854435 7.761025 1.544028 9.254219 3.333063 3.719549 7.066545 7.199410 2.396775 6.125963 0.963630 0.000000 5.716523 5.982862 6.568189 1.571033 9.429041 3.474818 6.426269 6.757658 2.557340 2.889697 7.184985 2.980439 8.571236 8.802090 0.000000 5.340135 5.750985 6.129408 2.126674 9.388237 2.506238 6.446306 6.862538 2.961079 2.986923 7.198099 3.310597 8.576406 8.876135 0.975851 0.000000 4.208954 4.869220 4.833678 3.276992 8.753422 0.963829 6.009169 6.553573 3.680905 3.225451 6.721012 3.824085 8.061704 8.509559 2.784643 1.882811 0.000000 3.683839 4.309304 4.342452 3.494640 7.966321 1.563517 5.428403 6.076490 3.758775 3.362983 6.049862 3.633936 7.284064 7.715871 3.199041 2.418072 0.979683 0.000000 2.862386 3.323220 3.469263 2.931892 7.600338 3.561209 4.408281 4.613881 2.545067 1.527508 5.330055 2.917813 6.967328 7.565273 3.735765 3.433267 2.838963 3.026280 0.000000 1.917733 2.443596 2.501391 3.581434 6.799447 3.886383 3.745132 4.028093 3.055753 2.118349 4.624853 3.133562 6.228158 6.892548 4.437520 4.090752 3.204734 3.121291 0.974615 0.000000 3.198407 3.825176 3.778690 2.991457 8.098278 2.603572 5.037910 5.372467 2.917810 2.027314 5.900438 3.270846 7.457872 8.031950 3.368723 2.844314 1.950443 2.294184 0.974199 1.555946 0.000000 2.758165 3.162053 3.469946 4.138704 6.240279 3.350487 4.124089 4.941124 4.050226 3.764283 4.545158 3.478294 5.579921 6.001967 4.336113 3.839605 2.791611 1.850843 3.563441 3.192138 3.263173 0.000000 1.825152 2.332118 2.492166 4.440356 5.738222 3.727660 3.575971 4.378377 4.156714 3.696644 4.031781 3.620946 5.156913 5.713950 4.874012 4.384874 3.177392 2.357756 3.239042 2.635152 3.106531 0.981100 0.000000 3.350678 3.720605 3.920165 4.996449 6.224539 3.825336 4.611315 5.503240 4.952777 4.720342 4.853581 4.314167 5.620586 5.991695 5.058054 4.533689 3.444909 2.466112 4.499744 4.076776 4.153449 0.964148 1.566512 0.000000 3.531050 3.176508 4.473859 3.006152 5.526029 5.200844 2.828657 3.352953 2.529765 2.878301 3.371194 1.506692 4.626695 4.820100 3.991148 4.158257 4.293786 3.757991 3.737595 3.579284 4.019546 2.867349 3.035468 3.496812 0.000000 3.147675 2.560064 4.023775 3.725226 4.660737 5.786839 1.874561 2.429945 3.047969 3.228580 2.420619 2.100155 3.778934 4.059229 4.850156 4.975646 4.898608 4.324425 3.901202 3.544200 4.341154 3.188359 3.077724 3.770141 0.976271 0.000000 3.205168 3.059771 4.131704 3.244881 5.623663 4.547378 3.153998 3.856597 2.956752 3.101779 3.624362 2.050831 4.776216 5.024373 3.919730 3.875307 3.708954 3.025531 3.653776 3.421977 3.734436 1.941741 2.266351 2.533717 0.974413 1.558952 0.000000 6.645263 6.926176 7.478454 2.304927 10.363445 3.973975 7.348287 7.639414 3.311911 3.677329 8.112608 3.831418 9.494748 9.696941 0.962084 1.581084 3.447438 3.981655 4.503476 5.278310 4.106902 5.241921 5.804693 5.922366 4.888173 5.758132 4.850935 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:1.0501,1.7312,.8852;1.7459,1.0367,.926;1.4232,2.5286,1.278;-2.2991,-1.7637,.3172;5.7977,.132,-.483;-3.4245,2.0899,-.8148;2.7036,-.4594,.7558;2.8779,-.9617,1.5607;-1.4391,-1.7367,.8507;-1.4386,-.8262,1.3313;3.5587,-.4233,.266;-.652,-1.6829,.185;5.0043,-.383,-.6658;5.2611,-1.0679,-1.2931;-3.5088,-1.3778,-.6079;-3.5719,-.4102,-.7175;-2.8723,1.3331,-.5885;-2.0395,1.4215,-1.097;-1.4448,.6384,1.7651;-.5885,1.0883,1.6464;-2.0708,1.0935,1.1734;-.24,1.3219,-1.5181;.2806,1.6833,-.7691;.0758,1.7529,-2.3206;.4796,-1.3456,-.7508;1.3271,-1.1724,-.2981;.2656,-.5327,-1.2437;-4.3898,-1.7617,-.6531; 1.1717299 0.4021164 0.3754216 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.34D-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= 319 319 319 319 319 MxSgAt= 28 MxSgA2= 28. 1 1.68425153e+00 1.23577065e+00 -4.82579817e-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 0.003653488 -0.000009034 0.002061629 -0.001237521 0.001360203 -0.001891558 -0.002850237 -0.001602008 0.000426370 -0.001954602 0.001149910 -0.000749394 -0.003779129 -0.000832471 -0.001415547 0.000786390 -0.003045463 0.001645482 0.002904929 -0.001497579 0.001514360 -0.001621378 0.002809734 0.000753762 0.000841031 0.001633615 0.000116256 0.001265603 0.000957983 -0.000924616 -0.000817536 0.000161143 -0.001019139 0.000377084 0.000567971 0.002139482 0.001021201 -0.000551119 0.002694554 0.002369958 0.001159888 -0.003152983 -0.000434723 0.000855215 -0.000952485 -0.000433545 -0.002792491 0.001021964 -0.000337661 0.005055192 0.001208610 -0.001059761 -0.001625564 -0.002981014 -0.000392682 0.001592103 0.000754083 -0.002228814 -0.001590734 -0.001291024 0.001898104 -0.002890617 0.000929399 0.002993074 0.003907890 0.001438899 -0.003286139 -0.000136941 0.000144826 0.000470246 -0.002708368 -0.002132924 0.001048427 0.001247870 -0.000535550 -0.002401857 -0.000193385 -0.001451132 0.000120018 -0.003603793 -0.000205174 0.003086032 0.000620850 0.001852865 0.005055192 0.001877816 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.660666070762 -688.660666462793 -0.000000392031 -688.660666462052 0.000000000741 -688.660666468354 -0.000000006302 -688.660666468474 -0.000000000120 -688.660666468498 -0.000000000024 -688.660666468 6 6.864525019223e+02 -2.815616931203e+03 8.405854213303e+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) PT10325.300S Tue Aug 1 12:14:29 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 -0.723516 0.400627 0.333842 0.453535 0.312297 0.330231 -0.787819 0.303008 -0.603712 0.418695 0.494929 0.480048 -0.613666 0.306694 -0.628332 0.367711 -0.684319 0.358851 -0.572885 0.348054 0.311713 -0.670047 0.359941 0.322333 -0.618226 0.377751 0.309452 0.312813 1.00000 -19.30156 -19.28213 -19.28209 -19.27958 -19.27912 -19.27356 -19.26380 -19.26000 -19.25823 -1.21089 -1.17905 -1.17290 -1.16642 -1.16146 -1.15971 -1.15139 -1.14704 -1.14275 -0.70911 -0.70031 -0.69833 -0.69305 -0.69096 -0.68791 -0.68734 -0.67927 -0.67238 -0.66885 -0.58475 -0.57837 -0.56545 -0.55417 -0.54445 -0.53905 -0.52852 -0.52279 -0.50935 -0.48075 -0.47741 -0.47694 -0.47038 -0.46990 -0.46132 -0.45666 -0.45397 -0.13664 -0.11306 -0.09372 -0.08439 -0.07508 -0.06471 -0.04688 -0.03343 -0.02213 -0.02002 -0.01173 -0.00496 0.00069 0.00343 0.01265 0.02133 0.02792 0.03044 0.04344 0.04647 0.05290 0.05587 0.06130 0.06736 0.07323 0.07858 0.08305 0.09047 0.09721 0.10093 0.10586 0.11489 0.11809 0.12490 0.12702 0.12944 0.13155 0.13920 0.14486 0.14767 0.15279 0.16300 0.16879 0.17267 0.17769 0.19318 0.20959 0.21608 0.23262 0.28323 0.29660 0.30441 0.31397 0.32647 0.34691 0.36166 0.37197 0.38329 0.38873 0.39965 0.40427 0.41700 0.42429 0.42887 0.43282 0.45053 0.46763 0.47166 0.48430 0.48929 0.50503 0.52531 0.53603 0.54994 0.76405 0.77691 0.79637 0.79869 0.80797 0.82138 0.83445 0.84501 0.85822 0.86042 0.86628 0.87464 0.87858 0.89972 0.90199 0.90773 0.91728 0.92126 0.93194 0.93974 0.94082 0.94800 0.95961 0.96129 0.97763 0.98826 1.00784 1.06288 1.08484 1.11203 1.11493 1.11929 1.13374 1.14509 1.15591 1.16156 1.16381 1.17700 1.20671 1.22727 1.23369 1.24999 1.25957 1.26261 1.28640 1.29445 1.30288 1.32605 1.36420 1.37668 1.38008 1.40676 1.41276 1.42570 1.43049 1.43832 1.44822 1.46770 1.47384 1.48421 1.50459 1.52390 1.54073 1.55699 1.59116 1.60698 1.61217 1.62049 1.66029 1.66553 1.67910 1.71774 1.76490 1.83746 1.88046 1.88422 1.89328 1.89963 1.90257 1.94322 2.02463 2.05290 2.06760 2.09596 2.10360 2.13518 2.14729 2.15178 2.17494 2.19806 2.20904 2.22567 2.23390 2.30443 2.33831 2.37526 2.38473 2.39989 2.40943 2.42044 2.46993 2.49449 2.51033 2.54059 2.55416 2.59223 2.62570 2.62794 2.64967 2.70456 2.72486 2.73836 2.93427 2.93549 2.94258 2.96144 2.97166 2.98400 2.98980 2.99368 2.99652 3.00852 3.01087 3.02079 3.03672 3.04474 3.05895 3.07051 3.13861 3.15199 3.15582 3.16569 3.17867 3.18418 3.19651 3.19979 3.20330 3.21355 3.42245 3.54210 3.54646 3.55199 3.56217 3.57996 3.58741 3.59824 3.61059 3.68694 3.71937 3.74885 3.75648 3.76413 3.76897 3.77330 3.78318 3.79534 3.80707 4.79222 4.81895 4.83574 4.86033 4.86788 4.88137 4.88991 4.90645 5.02853 5.19861 5.21458 5.22510 5.25997 5.29372 5.31347 5.31767 5.34088 5.47458 5.50308 5.50574 5.50978 5.52319 5.52850 5.56076 5.57840 5.59068 5.61838 49.71072 49.73139 49.74326 49.75803 49.76025 49.76854 49.77355 49.80751 49.82668 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 -0.715148 0.393358 0.331977 0.442332 0.312420 0.330290 -0.774197 0.302960 -0.571963 0.427261 0.486594 0.472526 -0.621374 0.308550 -0.653926 0.364802 -0.679412 0.354665 -0.579133 0.342174 0.315732 -0.670195 0.358146 0.322764 -0.632304 0.375508 0.319786 0.335809 1.00000 1.60557948e+00 1.29054103e+00 -7.02697333e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0810 3.2802 -1.7861 5.5321 19.7788 -41.8958 -51.6936 -2.4211 4.6765 -3.6988 44.3823 -17.2923 -27.0900 -2.4211 4.6765 -3.6988 154.7414 37.3016 -19.4538 -7.6123 -27.4910 -48.9119 27.7040 14.4149 -3.2426 14.0616 -158.8022 -526.9495 -400.8291 -26.0058 -109.0625 0.8389 3.5643 23.0109 -38.8328 -308.2797 -397.5522 -136.5920 40.7446 33.2673 -24.5747 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.6606665 4.726E-9 1.078E-5 4.0677845,-10.4802934,6.412509,-5.1633584,26.1554508,-7.631929 C01 [X(H19O9)] -1.1591063 -1.2385948 -1.3636424 -0.000011626 -0.000002566 0.000002987 0.000004353 -0.000004876 0.000002091 0.000001082 0.000002772 -0.000003627 -0.000004590 0.000003859 -0.000005860 0.000002416 -0.000002521 0.000010693 -0.000004406 0.000003003 -0.000002290 0.000003945 0.000010204 -0.000012426 0.000000759 -0.000005307 -0.000004567 0.000000405 -0.000009792 -0.000012304 0.000000762 0.000004533 -0.000003499 -0.000013856 -0.000000151 0.000010072 0.000011433 0.000012531 0.000037358 0.000007281 -0.000000868 -0.000016103 -0.000005647 -0.000000633 0.000004656 -0.000008557 0.000002548 -0.000014016 0.000019309 -0.000002857 0.000017478 -0.000003858 -0.000013525 -0.000010733 0.000015999 0.000018578 0.000013178 -0.000013494 -0.000030973 0.000008418 0.000013426 0.000023591 -0.000002260 0.000001081 0.000015372 -0.000005776 -0.000017746 -0.000016487 0.000000580 0.000010033 0.000005316 -0.000002151 0.000001385 0.000001389 0.000003944 -0.000011723 -0.000006576 -0.000030091 0.000005902 -0.000008350 0.000009871 -0.000001003 0.000004627 0.000004100 -0.000003064 -0.000002845 0.000000278 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:-1.9918,-.9737,.1424;-2.1722,-.2516,-.5012;-2.8229,-1.4417,.2824;2.044,1.3772,1.5348;-3.5392,.441,-4.6088;1.8314,-2.6768,2.4926;-2.0469,1.1119,-1.6455;-2.4487,1.9469,-1.3775;1.1386,1.7157,1.2338;.4466,1.1385,1.7317;-2.3123,.9703,-2.5846;1.02,1.4682,.2386;-2.6872,.7012,-4.2419;-2.1676,1.0477,-4.9757;3.2451,.4489,1.9395;2.9395,-.4589,2.1259;1.655,-1.834,2.0596;1.3934,-2.0331,1.1367;-.4496,.0528,2.3244;-1.1258,-.2807,1.7069;.1329,-.7037,2.5177;.5284,-1.8964,-.4938;-.4345,-1.798,-.3338;.6404,-2.6015,-1.1418;.7245,.8943,-1.1228;-.1849,1.0656,-1.4337;.8236,-.0748,-1.098;4.0117,.6457,2.4865; Gaussian 16 GINC-CIBELES2-171 LAMSABHI Optimization basicity/ CONF38 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:-1.9918,-.9737,.1424;-2.1722,-.2516,-.5012;-2.8229,-1.4417,.2824;2.044,1.3772,1.5348;-3.5392,.441,-4.6088;1.8314,-2.6768,2.4926;-2.0469,1.1119,-1.6455;-2.4487,1.9469,-1.3775;1.1386,1.7157,1.2338;.4466,1.1385,1.7317;-2.3123,.9703,-2.5846;1.02,1.4682,.2386;-2.6872,.7012,-4.2419;-2.1676,1.0477,-4.9757;3.2451,.4489,1.9395;2.9395,-.4589,2.1259;1.655,-1.834,2.0596;1.3934,-2.0331,1.1367;-.4496,.0528,2.3244;-1.1258,-.2807,1.7069;.1329,-.7037,2.5177;.5284,-1.8964,-.4938;-.4345,-1.798,-.3338;.6404,-2.6015,-1.1418;.7245,.8943,-1.1228;-.1849,1.0656,-1.4337;.8236,-.0748,-1.098;4.0117,.6457,2.4865; Optimization basicity/ CONF38 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/CONF38/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 2 4 4 5 6 7 7 7 9 9 10 11 12 13 15 15 16 17 18 19 19 22 22 25 25 2 3 20 23 7 9 15 13 17 8 11 26 10 12 19 13 25 14 16 28 17 18 22 20 21 23 24 26 27 0.984 0.964 1.9177 1.8252 1.7844 1.0124 1.571 0.9634 0.9638 0.9646 0.9861 1.8746 1.0296 1.0323 1.5275 1.7204 1.5067 0.9636 0.9759 0.9621 1.8828 0.9797 1.8508 0.9746 0.9742 0.9811 0.9641 0.9763 0.9744 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 2 3 3 20 2 2 2 8 8 11 4 4 10 5 5 11 4 4 16 15 6 6 16 17 10 10 20 1 18 18 23 1 12 12 26 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 16 17 17 17 18 19 19 19 20 22 22 22 23 25 25 25 3 20 23 20 23 23 8 11 26 11 26 26 10 12 12 11 14 14 16 28 28 17 16 18 18 22 20 21 21 19 23 24 24 22 26 27 27 107.0506 110.5583 108.4952 116.5015 123.6582 89.4692 117.0004 118.8199 88.7648 106.0692 113.8126 111.8004 105.66 108.0118 104.7423 127.0008 106.498 124.0454 111.0699 129.4046 109.343 152.4153 119.8648 107.1173 111.3374 159.9962 113.8569 106.1464 105.9564 162.5299 108.8076 118.9309 107.2756 157.7115 113.8053 109.6275 106.1041 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 1 9 9 7 9 7 1 9 9 7 9 7 2 4 10 11 12 26 2 4 10 11 12 26 7 15 19 13 25 25 7 15 19 13 25 25 4 18 5 24 1 19 4 18 5 24 1 19 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 166.7151 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 163.3443 177.1829 177.7422 170.8243 165.9319 173.7066 181.1022 169.0237 182.2292 184.1389 174.491 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 3 3 3 20 20 20 23 23 23 2 3 23 2 3 20 2 2 8 8 26 26 2 2 8 8 11 11 10 10 12 12 4 4 12 12 4 4 10 10 4 28 15 15 6 16 17 17 10 21 18 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 15 15 16 16 17 17 18 18 19 19 22 22 7 7 7 7 7 7 7 7 7 20 20 20 23 23 23 13 13 13 13 13 13 25 25 25 25 25 25 15 15 15 15 19 19 19 19 25 25 25 25 16 16 17 17 18 18 22 22 20 20 23 23 8 11 26 8 11 26 8 11 26 19 19 19 22 22 22 5 14 5 14 5 14 12 27 12 27 12 27 16 28 16 28 20 21 20 21 26 27 26 27 17 17 6 18 22 22 23 24 1 1 1 1 75.5594 -59.1274 -170.7393 -55.3011 170.0121 58.4002 -147.7985 77.5147 -34.0972 -80.8888 156.6361 28.7045 65.9322 -167.6128 -45.611 62.2247 -137.0738 -73.5307 87.1708 162.1851 -37.1133 -75.2578 39.9574 41.6849 156.9001 165.7332 -79.0516 25.892 -113.2089 -81.6171 139.282 -132.7977 -19.2776 -21.5266 91.9935 171.2747 55.1729 61.3242 -54.7776 14.8341 163.7282 -176.1065 57.8298 145.4861 -81.695 -48.4324 -171.5734 48.8694 -67.4071 74.4893 -155.6365 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00036 0.00041 0.00062 0.00085 0.00087 0.00096 0.00128 0.00140 0.00248 0.00323 0.00379 0.00464 0.00528 0.00634 0.00688 0.00725 0.00792 0.00875 0.00902 0.00975 0.01039 0.01079 0.01128 0.01227 0.01264 0.01287 0.01401 0.01459 0.01613 0.01649 0.01688 0.01765 0.01850 0.01926 0.02030 0.02143 0.02240 0.02347 0.02637 0.02793 0.03247 0.03333 0.03567 0.04102 0.04421 0.04842 0.05237 0.05563 0.06065 0.06240 0.06487 0.07705 0.08332 0.08705 0.09600 0.10235 0.10301 0.14997 0.17031 0.32871 0.33996 0.38222 0.45369 0.45902 0.46537 0.47000 0.47532 0.48000 0.48309 0.48673 0.48981 0.53106 0.53322 0.53351 0.53371 0.53458 0.53848 0.54093 Angle between quadratic step and forces= 74.42 degrees. 1 2 3 0.00102619 0.00000176 0.00000000 0.00000187 0.00000024 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 1.85943 1.82175 3.62399 3.44904 3.37207 1.91310 2.96882 1.82058 1.82137 1.82288 1.86349 3.54241 1.94560 1.95082 2.88657 3.25104 2.84723 1.82100 1.84409 1.81808 3.55800 1.85133 3.49759 1.84176 1.84097 1.85401 1.82198 1.84488 1.84137 1.86839 1.92961 1.89360 2.03334 2.15824 1.56153 2.04204 2.07380 1.54924 1.85126 1.98640 1.95129 1.84411 1.88516 1.82810 2.21658 1.85874 2.16500 1.93854 2.25854 1.90840 2.66015 2.09204 1.86955 1.94320 2.79246 1.98718 1.85260 1.84929 2.83668 1.89905 2.07574 1.87231 2.75258 1.98628 1.91336 1.85187 2.90973 2.85090 3.09243 3.10219 2.98145 2.89606 3.03175 3.16083 2.95002 3.18050 3.21383 3.04544 1.31876 -1.03197 -2.97996 -0.96519 2.96727 1.01928 -2.57957 1.35289 -0.59511 -1.41178 2.73382 0.50099 1.15073 -2.92540 -0.79606 1.08603 -2.39239 -1.28335 1.52142 2.83066 -0.64775 -1.31350 0.69739 0.72754 2.73842 2.89259 -1.37971 0.45190 -1.97587 -1.42449 2.43093 -2.31776 -0.33646 -0.37571 1.60559 2.98931 0.96295 1.07031 -0.95605 0.25890 2.85760 -3.07364 1.00932 2.53921 -1.42585 -0.84530 -2.99452 0.85293 -1.17648 1.30008 -2.71637 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00002 0.00000 -0.00000 0.00002 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00002 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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0.00012 0.00056 0.00055 0.00017 0.00003 0.00004 0.00035 -0.00000 -0.00000 0.00032 0.00057 -0.00013 -0.00028 -0.00034 0.00035 0.00017 0.00010 0.00009 0.00010 0.00015 0.00007 -0.00046 -0.00007 -0.00033 -0.00059 -0.00020 -0.00046 -0.00044 -0.00005 -0.00030 -0.00164 -0.00179 -0.00170 -0.00007 -0.00009 -0.00013 -0.00332 -0.00420 -0.00324 -0.00412 -0.00392 -0.00480 0.00018 0.00041 0.00005 0.00028 0.00060 0.00083 -0.00072 -0.00039 -0.00093 -0.00061 -0.00004 -0.00031 0.00010 -0.00017 -0.00007 -0.00019 -0.00017 -0.00029 0.00154 0.00096 -0.00124 -0.00136 -0.00449 -0.00419 0.00432 0.00366 0.00191 0.00255 -0.00049 0.00013 1.85942 1.82174 3.62389 3.44941 3.37215 1.91313 2.96863 1.82057 1.82136 1.82286 1.86347 3.54265 1.94572 1.95048 2.88619 3.25109 2.84849 1.82098 1.84406 1.81808 3.55904 1.85129 3.49776 1.84174 1.84097 1.85396 1.82196 1.84485 1.84133 1.86835 1.92974 1.89361 2.03344 2.15826 1.56129 2.04206 2.07356 1.54873 1.85127 1.98670 1.95173 1.84425 1.88523 1.82814 2.21611 1.85878 2.16516 1.93885 2.25802 1.90831 2.65865 2.09232 1.86946 1.94320 2.79277 1.98669 1.85223 1.84941 2.83724 1.89960 2.07590 1.87235 2.75262 1.98662 1.91336 1.85187 2.91004 2.85147 3.09229 3.10191 2.98111 2.89640 3.03193 3.16093 2.95011 3.18060 3.21398 3.04551 1.31830 -1.03204 -2.98029 -0.96577 2.96707 1.01882 -2.58001 1.35284 -0.59541 -1.41341 2.73203 0.49929 1.15066 -2.92548 -0.79619 1.08271 -2.39659 -1.28659 1.51730 2.82675 -0.65255 -1.31332 0.69780 0.72759 2.73871 2.89318 -1.37888 0.45118 -1.97626 -1.42542 2.43032 -2.31779 -0.33676 -0.37561 1.60542 2.98923 0.96276 1.07014 -0.95633 0.26044 2.85856 -3.07488 1.00796 2.53472 -1.43004 -0.84098 -2.99086 0.85485 -1.17393 1.29960 -2.71624 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000005 0.006727 0.001026 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.169778e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 599.9434219923 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) -0.0250805106 0.000000 0.983967 0.000000 0.964029 1.566467 0.000000 4.873783 4.957292 5.762122 0.000000 5.193182 4.384135 5.289700 8.354190 0.000000 4.800136 5.556399 5.298447 4.171074 9.433644 0.000000 2.747586 1.784422 3.292373 5.188469 3.385015 6.820521 0.000000 3.323948 2.382771 3.791791 5.384295 3.728060 7.394313 0.964626 0.000000 4.268960 4.223990 5.154460 1.012372 7.592306 4.621567 4.336194 4.443133 0.000000 3.596245 3.711585 4.409918 1.627144 7.521587 4.129566 4.198006 4.324704 1.029567 0.000000 3.364237 2.419316 3.781247 6.009371 2.425454 7.499974 0.986115 1.558693 5.200470 5.125405 0.000000 3.878560 3.700686 4.820524 1.654365 6.733424 4.787478 3.617004 3.856553 1.032331 1.632988 4.395770 0.000000 4.744552 3.894354 5.007947 7.497471 0.963410 8.785367 2.705581 3.132684 6.756484 6.759850 1.720378 5.865762 0.000000 5.505644 4.659374 5.854435 7.761025 1.544028 9.254219 3.333063 3.719549 7.066545 7.199410 2.396775 6.125963 0.963630 0.000000 5.716523 5.982862 6.568189 1.571033 9.429041 3.474818 6.426269 6.757658 2.557340 2.889697 7.184985 2.980439 8.571236 8.802090 0.000000 5.340135 5.750985 6.129408 2.126674 9.388237 2.506238 6.446306 6.862538 2.961079 2.986923 7.198099 3.310597 8.576406 8.876135 0.975851 0.000000 4.208954 4.869220 4.833678 3.276992 8.753422 0.963829 6.009169 6.553573 3.680905 3.225451 6.721012 3.824085 8.061704 8.509559 2.784643 1.882811 0.000000 3.683839 4.309304 4.342452 3.494640 7.966321 1.563517 5.428403 6.076490 3.758775 3.362983 6.049862 3.633936 7.284064 7.715871 3.199041 2.418072 0.979683 0.000000 2.862386 3.323220 3.469263 2.931892 7.600338 3.561209 4.408281 4.613881 2.545067 1.527508 5.330055 2.917813 6.967328 7.565273 3.735765 3.433267 2.838963 3.026280 0.000000 1.917733 2.443596 2.501391 3.581434 6.799447 3.886383 3.745132 4.028093 3.055753 2.118349 4.624853 3.133562 6.228158 6.892548 4.437520 4.090752 3.204734 3.121291 0.974615 0.000000 3.198407 3.825176 3.778690 2.991457 8.098278 2.603572 5.037910 5.372467 2.917810 2.027314 5.900438 3.270846 7.457872 8.031950 3.368723 2.844314 1.950443 2.294184 0.974199 1.555946 0.000000 2.758165 3.162053 3.469946 4.138704 6.240279 3.350487 4.124089 4.941124 4.050226 3.764283 4.545158 3.478294 5.579921 6.001967 4.336113 3.839605 2.791611 1.850843 3.563441 3.192138 3.263173 0.000000 1.825152 2.332118 2.492166 4.440356 5.738222 3.727660 3.575971 4.378377 4.156714 3.696644 4.031781 3.620946 5.156913 5.713950 4.874012 4.384874 3.177392 2.357756 3.239042 2.635152 3.106531 0.981100 0.000000 3.350678 3.720605 3.920165 4.996449 6.224539 3.825336 4.611315 5.503240 4.952777 4.720342 4.853581 4.314167 5.620586 5.991695 5.058054 4.533689 3.444909 2.466112 4.499744 4.076776 4.153449 0.964148 1.566512 0.000000 3.531050 3.176508 4.473859 3.006152 5.526029 5.200844 2.828657 3.352953 2.529765 2.878301 3.371194 1.506692 4.626695 4.820100 3.991148 4.158257 4.293786 3.757991 3.737595 3.579284 4.019546 2.867349 3.035468 3.496812 0.000000 3.147675 2.560064 4.023775 3.725226 4.660737 5.786839 1.874561 2.429945 3.047969 3.228580 2.420619 2.100155 3.778934 4.059229 4.850156 4.975646 4.898608 4.324425 3.901202 3.544200 4.341154 3.188359 3.077724 3.770141 0.976271 0.000000 3.205168 3.059771 4.131704 3.244881 5.623663 4.547378 3.153998 3.856597 2.956752 3.101779 3.624362 2.050831 4.776216 5.024373 3.919730 3.875307 3.708954 3.025531 3.653776 3.421977 3.734436 1.941741 2.266351 2.533717 0.974413 1.558952 0.000000 6.645263 6.926176 7.478454 2.304927 10.363445 3.973975 7.348287 7.639414 3.311911 3.677329 8.112608 3.831418 9.494748 9.696941 0.962084 1.581084 3.447438 3.981655 4.503476 5.278310 4.106902 5.241921 5.804693 5.922366 4.888173 5.758132 4.850935 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:1.0501,1.7312,.8852;1.7459,1.0367,.926;1.4232,2.5286,1.278;-2.2991,-1.7637,.3172;5.7977,.132,-.483;-3.4245,2.0899,-.8148;2.7036,-.4594,.7558;2.8779,-.9617,1.5607;-1.4391,-1.7367,.8507;-1.4386,-.8262,1.3313;3.5587,-.4233,.266;-.652,-1.6829,.185;5.0043,-.383,-.6658;5.2611,-1.0679,-1.2931;-3.5088,-1.3778,-.6079;-3.5719,-.4102,-.7175;-2.8723,1.3331,-.5885;-2.0395,1.4215,-1.097;-1.4448,.6384,1.7651;-.5885,1.0883,1.6464;-2.0708,1.0935,1.1734;-.24,1.3219,-1.5181;.2806,1.6833,-.7691;.0758,1.7529,-2.3206;.4796,-1.3456,-.7508;1.3271,-1.1724,-.2981;.2656,-.5327,-1.2437;-4.3898,-1.7617,-.6531; 1.1717299 0.4021164 0.3754216 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.34D-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= 319 319 319 319 319 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.660666468489 -688.660666468 1 6.864524987148e+02 -2.815616933847e+03 8.405854271816e+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. 8562 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818871. 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= 3.69D+01 1.59D+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= 1.33D+00 2.11D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.16D-02 1.03D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 3.78D-05 5.57D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 4.96D-08 3.13D-05. 48 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 3.79D-11 5.30D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 2.56D-14 1.40D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 471 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 85.435 0.802 73.000 0.912 0.062 69.377 93.403 1.033 87.809 0.974 -0.278 84.251 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3985.300S Tue Aug 1 12:22:49 2023 -19.30156 -19.28213 -19.28209 -19.27958 -19.27912 -19.27356 -19.26380 -19.26000 -19.25823 -1.21089 -1.17905 -1.17290 -1.16642 -1.16146 -1.15971 -1.15139 -1.14704 -1.14275 -0.70911 -0.70031 -0.69833 -0.69305 -0.69096 -0.68791 -0.68734 -0.67927 -0.67238 -0.66885 -0.58475 -0.57837 -0.56545 -0.55417 -0.54445 -0.53905 -0.52852 -0.52279 -0.50935 -0.48075 -0.47741 -0.47694 -0.47038 -0.46990 -0.46132 -0.45666 -0.45397 -0.13664 -0.11306 -0.09372 -0.08439 -0.07508 -0.06471 -0.04688 -0.03343 -0.02213 -0.02002 -0.01173 -0.00496 0.00069 0.00343 0.01265 0.02133 0.02792 0.03044 0.04344 0.04647 0.05290 0.05587 0.06130 0.06736 0.07323 0.07858 0.08305 0.09047 0.09721 0.10093 0.10586 0.11489 0.11809 0.12490 0.12702 0.12944 0.13155 0.13920 0.14486 0.14767 0.15279 0.16300 0.16879 0.17267 0.17769 0.19318 0.20959 0.21608 0.23262 0.28323 0.29660 0.30441 0.31397 0.32647 0.34691 0.36166 0.37197 0.38329 0.38873 0.39965 0.40427 0.41700 0.42429 0.42887 0.43282 0.45053 0.46763 0.47166 0.48430 0.48929 0.50503 0.52531 0.53603 0.54994 0.76405 0.77691 0.79637 0.79869 0.80797 0.82138 0.83445 0.84501 0.85822 0.86042 0.86628 0.87464 0.87858 0.89972 0.90199 0.90773 0.91728 0.92126 0.93194 0.93974 0.94082 0.94800 0.95961 0.96129 0.97763 0.98826 1.00784 1.06288 1.08484 1.11203 1.11493 1.11929 1.13374 1.14509 1.15591 1.16156 1.16381 1.17700 1.20671 1.22727 1.23369 1.24999 1.25957 1.26261 1.28640 1.29445 1.30288 1.32605 1.36420 1.37668 1.38008 1.40676 1.41276 1.42570 1.43049 1.43832 1.44822 1.46770 1.47384 1.48421 1.50459 1.52390 1.54073 1.55699 1.59116 1.60698 1.61217 1.62049 1.66029 1.66553 1.67910 1.71774 1.76490 1.83746 1.88046 1.88422 1.89328 1.89963 1.90257 1.94322 2.02463 2.05290 2.06760 2.09596 2.10360 2.13518 2.14729 2.15178 2.17494 2.19806 2.20904 2.22567 2.23390 2.30443 2.33831 2.37526 2.38473 2.39989 2.40943 2.42044 2.46993 2.49449 2.51033 2.54059 2.55416 2.59223 2.62570 2.62794 2.64967 2.70456 2.72486 2.73836 2.93427 2.93549 2.94258 2.96144 2.97166 2.98400 2.98980 2.99368 2.99652 3.00852 3.01087 3.02079 3.03672 3.04474 3.05895 3.07051 3.13861 3.15199 3.15582 3.16569 3.17867 3.18418 3.19651 3.19979 3.20330 3.21355 3.42245 3.54210 3.54646 3.55199 3.56217 3.57996 3.58741 3.59824 3.61059 3.68694 3.71937 3.74885 3.75648 3.76413 3.76897 3.77330 3.78318 3.79534 3.80707 4.79222 4.81895 4.83574 4.86033 4.86788 4.88137 4.88991 4.90645 5.02853 5.19861 5.21458 5.22510 5.25997 5.29372 5.31347 5.31767 5.34088 5.47458 5.50308 5.50574 5.50978 5.52319 5.52850 5.56076 5.57840 5.59068 5.61838 49.71072 49.73139 49.74326 49.75803 49.76025 49.76854 49.77355 49.80751 49.82668 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 -0.715148 0.393358 0.331977 0.442332 0.312420 0.330290 -0.774197 0.302960 -0.571963 0.427261 0.486594 0.472526 -0.621373 0.308550 -0.653926 0.364802 -0.679412 0.354665 -0.579133 0.342174 0.315732 -0.670195 0.358146 0.322764 -0.632304 0.375508 0.319785 0.335809 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 0.010186 0.015357 0.770156 -0.000403 0.046684 0.005543 0.078773 0.010715 0.062989 1.00000 1.60557928e+00 1.29054108e+00 -7.02697063e-01 8.54354582e+01 8.02121014e-01 7.29997373e+01 9.12318366e-01 6.16391840e-02 6.93765517e+01 -3.3824 -1.3659 -0.0013 -0.0010 -0.0008 4.4458 21.6391 32.3520 56.4375 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 21.6323 32.3503 56.4368 59.8089 71.2672 83.8258 94.6144 103.4012 108.3309 115.0433 161.4156 163.7353 176.1529 184.8554 199.0307 210.9149 216.3955 238.1448 238.3293 248.9016 303.4884 316.0229 319.1272 342.9535 352.4446 362.5134 383.0502 394.5507 408.0097 439.1769 461.1360 482.2690 499.5446 525.9985 562.4325 574.8062 637.2192 672.0180 696.1277 718.6427 731.3907 819.4606 839.4128 851.6073 907.9302 940.4757 958.0539 1009.2679 1432.8835 1619.1162 1624.4738 1634.4709 1644.6099 1655.4478 1675.3517 1696.3861 1704.1904 1763.7374 1829.8260 2548.4097 2718.4094 3009.5673 3399.0278 3454.8382 3500.0683 3544.0141 3601.0277 3604.8226 3628.8414 3663.6954 3680.6916 3810.9679 3844.6378 3852.5668 3855.3929 3859.0517 3885.8711 3905.7401 5.1157 4.5594 5.3284 5.6895 5.0996 5.4673 6.2389 6.1625 6.1496 1.0358 4.4251 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oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj 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/ CONF38 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 45 599.9434219923 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 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4.293786 3.757991 3.737595 3.579284 4.019546 2.867349 3.035468 3.496812 0.000000 3.147675 2.560064 4.023775 3.725226 4.660737 5.786839 1.874561 2.429945 3.047969 3.228580 2.420619 2.100155 3.778934 4.059229 4.850156 4.975646 4.898608 4.324425 3.901202 3.544200 4.341154 3.188359 3.077724 3.770141 0.976271 0.000000 3.205168 3.059771 4.131704 3.244881 5.623663 4.547378 3.153998 3.856597 2.956752 3.101779 3.624362 2.050831 4.776216 5.024373 3.919730 3.875307 3.708954 3.025531 3.653776 3.421977 3.734436 1.941741 2.266351 2.533717 0.974413 1.558952 0.000000 6.645263 6.926176 7.478454 2.304927 10.363445 3.973975 7.348287 7.639414 3.311911 3.677329 8.112608 3.831418 9.494748 9.696941 0.962084 1.581084 3.447438 3.981655 4.503476 5.278310 4.106902 5.241921 5.804693 5.922366 4.888173 5.758132 4.850935 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:1.0501,1.7312,.8852;1.7459,1.0367,.926;1.4232,2.5286,1.278;-2.2991,-1.7637,.3172;5.7977,.132,-.483;-3.4245,2.0899,-.8148;2.7036,-.4594,.7558;2.8779,-.9617,1.5607;-1.4391,-1.7367,.8507;-1.4386,-.8262,1.3313;3.5587,-.4233,.266;-.652,-1.6829,.185;5.0043,-.383,-.6658;5.2611,-1.0679,-1.2931;-3.5088,-1.3778,-.6079;-3.5719,-.4102,-.7175;-2.8723,1.3331,-.5885;-2.0395,1.4215,-1.097;-1.4448,.6384,1.7651;-.5885,1.0883,1.6464;-2.0708,1.0935,1.1734;-.24,1.3219,-1.5181;.2806,1.6833,-.7691;.0758,1.7529,-2.3206;.4796,-1.3456,-.7508;1.3271,-1.1724,-.2981;.2656,-.5327,-1.2437;-4.3898,-1.7617,-.6531; 1.1717299 0.4021164 0.3754216 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.34D-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= 319 319 319 319 319 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.660666468496 -688.660666468 1 6.864525032179e+02 -2.815616935313e+03 8.405854241447e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT52.300S Tue Aug 1 12:22:55 2023 -19.30156 -19.28213 -19.28209 -19.27958 -19.27912 -19.27356 -19.26380 -19.26000 -19.25823 -1.21089 -1.17905 -1.17290 -1.16642 -1.16146 -1.15971 -1.15139 -1.14704 -1.14275 -0.70911 -0.70031 -0.69833 -0.69305 -0.69096 -0.68791 -0.68734 -0.67927 -0.67238 -0.66885 -0.58475 -0.57837 -0.56545 -0.55417 -0.54445 -0.53905 -0.52852 -0.52279 -0.50935 -0.48075 -0.47741 -0.47694 -0.47038 -0.46990 -0.46132 -0.45666 -0.45397 -0.13664 -0.11306 -0.09372 -0.08439 -0.07508 -0.06471 -0.04688 -0.03343 -0.02213 -0.02002 -0.01173 -0.00496 0.00069 0.00343 0.01265 0.02133 0.02792 0.03044 0.04344 0.04647 0.05290 0.05587 0.06130 0.06736 0.07323 0.07858 0.08305 0.09047 0.09721 0.10093 0.10586 0.11489 0.11809 0.12490 0.12702 0.12944 0.13155 0.13920 0.14486 0.14767 0.15279 0.16300 0.16879 0.17267 0.17769 0.19318 0.20959 0.21608 0.23262 0.28323 0.29660 0.30441 0.31397 0.32647 0.34691 0.36166 0.37197 0.38329 0.38873 0.39965 0.40427 0.41700 0.42429 0.42887 0.43282 0.45053 0.46763 0.47166 0.48430 0.48929 0.50503 0.52531 0.53603 0.54994 0.76405 0.77691 0.79637 0.79869 0.80797 0.82138 0.83445 0.84501 0.85822 0.86042 0.86628 0.87464 0.87858 0.89972 0.90199 0.90773 0.91728 0.92126 0.93194 0.93974 0.94082 0.94800 0.95961 0.96129 0.97763 0.98826 1.00784 1.06288 1.08484 1.11203 1.11493 1.11929 1.13374 1.14509 1.15591 1.16156 1.16381 1.17700 1.20671 1.22727 1.23369 1.24999 1.25957 1.26261 1.28640 1.29445 1.30288 1.32605 1.36420 1.37668 1.38008 1.40676 1.41276 1.42570 1.43049 1.43832 1.44822 1.46770 1.47384 1.48421 1.50459 1.52390 1.54073 1.55699 1.59116 1.60698 1.61217 1.62049 1.66029 1.66553 1.67910 1.71774 1.76490 1.83746 1.88046 1.88422 1.89328 1.89963 1.90257 1.94322 2.02463 2.05290 2.06760 2.09596 2.10360 2.13518 2.14729 2.15178 2.17494 2.19806 2.20904 2.22567 2.23390 2.30443 2.33831 2.37526 2.38473 2.39989 2.40943 2.42044 2.46993 2.49449 2.51033 2.54059 2.55416 2.59223 2.62570 2.62794 2.64967 2.70456 2.72486 2.73836 2.93427 2.93549 2.94258 2.96144 2.97166 2.98400 2.98980 2.99368 2.99652 3.00852 3.01087 3.02079 3.03672 3.04474 3.05895 3.07051 3.13861 3.15199 3.15582 3.16569 3.17867 3.18418 3.19651 3.19979 3.20330 3.21355 3.42245 3.54210 3.54646 3.55199 3.56217 3.57996 3.58741 3.59824 3.61059 3.68694 3.71937 3.74885 3.75648 3.76413 3.76897 3.77330 3.78318 3.79534 3.80707 4.79222 4.81895 4.83574 4.86033 4.86788 4.88137 4.88991 4.90645 5.02853 5.19861 5.21458 5.22510 5.25997 5.29372 5.31347 5.31767 5.34088 5.47458 5.50308 5.50574 5.50978 5.52319 5.52850 5.56076 5.57840 5.59068 5.61838 49.71072 49.73139 49.74326 49.75803 49.76025 49.76854 49.77355 49.80751 49.82668 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 -0.715148 0.393358 0.331977 0.442332 0.312420 0.330290 -0.774197 0.302960 -0.571963 0.427261 0.486594 0.472526 -0.621374 0.308550 -0.653926 0.364802 -0.679413 0.354665 -0.579133 0.342174 0.315732 -0.670195 0.358146 0.322764 -0.632304 0.375508 0.319785 0.335809 1.00000 4.0810 3.2802 -1.7861 5.5321 19.7788 -41.8958 -51.6936 -2.4211 4.6765 -3.6988 44.3823 -17.2923 -27.0900 -2.4211 4.6765 -3.6988 154.7414 37.3017 -19.4538 -7.6123 -27.4910 -48.9119 27.7040 14.4149 -3.2426 14.0616 -158.8022 -526.9494 -400.8291 -26.0058 -109.0625 0.8389 3.5643 23.0109 -38.8328 -308.2797 -397.5522 -136.5920 40.7446 33.2673 -24.5747 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-171 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF38 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6606665 RMSD=1.544e-09 Dipole=-1.1591064,-1.238595,-1.3636424 Quadrupole=4.0677851,-10.480294,6.4125089,-5.1633582,26.1554513,-7.6319286 PG=C01 [X(H19O9)] 0 -1.9918089841 -0.9736966461 0.1423680511 0 -2.1721930681 -0.2515549153 -0.5011882139 0 -2.8229166531 -1.4416806883 0.2823793863 0 2.0440358126 1.3772380389 1.5347850325 0 -3.5391880889 0.4409652659 -4.6087889288 0 1.8314346711 -2.6768064325 2.4925871307 0 -2.0468994854 1.1119213485 -1.6454772824 0 -2.4487240608 1.9469128233 -1.3774675482 0 1.1386460374 1.7157328639 1.2338088414 0 0.4465880802 1.1384926771 1.7316619179 0 -2.3123073663 0.9702944101 -2.5845844723 0 1.0200025965 1.4682187258 0.2386364424 0 -2.6872278328 0.7011994753 -4.2419090069 0 -2.1676231781 1.0477453406 -4.975734517 0 3.2450890878 0.4489025965 1.9395182493 0 2.9394855132 -0.4589269606 2.1258960366 0 1.655047291 -1.833988304 2.0595619699 0 1.393381962 -2.0331428621 1.1367141486 0 -0.4496242553 0.0527891255 2.3243956685 0 -1.1258448636 -0.2807467973 1.7068570872 0 0.1329448245 -0.7037154234 2.5177286194 0 0.5283938286 -1.8963514967 -0.4938389118 0 -0.4345480228 -1.7979514538 -0.333785658 0 0.6403608417 -2.601457523 -1.1418128524 0 0.7245091208 0.8942904159 -1.1227633406 0 -0.1849122508 1.0656498212 -1.4337182845 0 0.823598716 -0.0747546811 -1.0979891581 0 4.0117113944 0.6456681199 2.4864915105 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:-1.9918,-.9737,.1424;-2.1722,-.2516,-.5012;-2.8229,-1.4417,.2824;2.044,1.3772,1.5348;-3.5392,.441,-4.6088;1.8314,-2.6768,2.4926;-2.0469,1.1119,-1.6455;-2.4487,1.9469,-1.3775;1.1386,1.7157,1.2338;.4466,1.1385,1.7317;-2.3123,.9703,-2.5846;1.02,1.4682,.2386;-2.6872,.7012,-4.2419;-2.1676,1.0477,-4.9757;3.2451,.4489,1.9395;2.9395,-.4589,2.1259;1.655,-1.834,2.0596;1.3934,-2.0331,1.1367;-.4496,.0528,2.3244;-1.1258,-.2807,1.7069;.1329,-.7037,2.5177;.5284,-1.8964,-.4938;-.4345,-1.798,-.3338;.6404,-2.6015,-1.1418;.7245,.8943,-1.1228;-.1849,1.0656,-1.4337;.8236,-.0748,-1.098;4.0117,.6457,2.4865; 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/ CONF38 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 45 599.9434219923 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) -0.0250805106 0.000000 0.983967 0.000000 0.964029 1.566467 0.000000 4.873783 4.957292 5.762122 0.000000 5.193182 4.384135 5.289700 8.354190 0.000000 4.800136 5.556399 5.298447 4.171074 9.433644 0.000000 2.747586 1.784422 3.292373 5.188469 3.385015 6.820521 0.000000 3.323948 2.382771 3.791791 5.384295 3.728060 7.394313 0.964626 0.000000 4.268960 4.223990 5.154460 1.012372 7.592306 4.621567 4.336194 4.443133 0.000000 3.596245 3.711585 4.409918 1.627144 7.521587 4.129566 4.198006 4.324704 1.029567 0.000000 3.364237 2.419316 3.781247 6.009371 2.425454 7.499974 0.986115 1.558693 5.200470 5.125405 0.000000 3.878560 3.700686 4.820524 1.654365 6.733424 4.787478 3.617004 3.856553 1.032331 1.632988 4.395770 0.000000 4.744552 3.894354 5.007947 7.497471 0.963410 8.785367 2.705581 3.132684 6.756484 6.759850 1.720378 5.865762 0.000000 5.505644 4.659374 5.854435 7.761025 1.544028 9.254219 3.333063 3.719549 7.066545 7.199410 2.396775 6.125963 0.963630 0.000000 5.716523 5.982862 6.568189 1.571033 9.429041 3.474818 6.426269 6.757658 2.557340 2.889697 7.184985 2.980439 8.571236 8.802090 0.000000 5.340135 5.750985 6.129408 2.126674 9.388237 2.506238 6.446306 6.862538 2.961079 2.986923 7.198099 3.310597 8.576406 8.876135 0.975851 0.000000 4.208954 4.869220 4.833678 3.276992 8.753422 0.963829 6.009169 6.553573 3.680905 3.225451 6.721012 3.824085 8.061704 8.509559 2.784643 1.882811 0.000000 3.683839 4.309304 4.342452 3.494640 7.966321 1.563517 5.428403 6.076490 3.758775 3.362983 6.049862 3.633936 7.284064 7.715871 3.199041 2.418072 0.979683 0.000000 2.862386 3.323220 3.469263 2.931892 7.600338 3.561209 4.408281 4.613881 2.545067 1.527508 5.330055 2.917813 6.967328 7.565273 3.735765 3.433267 2.838963 3.026280 0.000000 1.917733 2.443596 2.501391 3.581434 6.799447 3.886383 3.745132 4.028093 3.055753 2.118349 4.624853 3.133562 6.228158 6.892548 4.437520 4.090752 3.204734 3.121291 0.974615 0.000000 3.198407 3.825176 3.778690 2.991457 8.098278 2.603572 5.037910 5.372467 2.917810 2.027314 5.900438 3.270846 7.457872 8.031950 3.368723 2.844314 1.950443 2.294184 0.974199 1.555946 0.000000 2.758165 3.162053 3.469946 4.138704 6.240279 3.350487 4.124089 4.941124 4.050226 3.764283 4.545158 3.478294 5.579921 6.001967 4.336113 3.839605 2.791611 1.850843 3.563441 3.192138 3.263173 0.000000 1.825152 2.332118 2.492166 4.440356 5.738222 3.727660 3.575971 4.378377 4.156714 3.696644 4.031781 3.620946 5.156913 5.713950 4.874012 4.384874 3.177392 2.357756 3.239042 2.635152 3.106531 0.981100 0.000000 3.350678 3.720605 3.920165 4.996449 6.224539 3.825336 4.611315 5.503240 4.952777 4.720342 4.853581 4.314167 5.620586 5.991695 5.058054 4.533689 3.444909 2.466112 4.499744 4.076776 4.153449 0.964148 1.566512 0.000000 3.531050 3.176508 4.473859 3.006152 5.526029 5.200844 2.828657 3.352953 2.529765 2.878301 3.371194 1.506692 4.626695 4.820100 3.991148 4.158257 4.293786 3.757991 3.737595 3.579284 4.019546 2.867349 3.035468 3.496812 0.000000 3.147675 2.560064 4.023775 3.725226 4.660737 5.786839 1.874561 2.429945 3.047969 3.228580 2.420619 2.100155 3.778934 4.059229 4.850156 4.975646 4.898608 4.324425 3.901202 3.544200 4.341154 3.188359 3.077724 3.770141 0.976271 0.000000 3.205168 3.059771 4.131704 3.244881 5.623663 4.547378 3.153998 3.856597 2.956752 3.101779 3.624362 2.050831 4.776216 5.024373 3.919730 3.875307 3.708954 3.025531 3.653776 3.421977 3.734436 1.941741 2.266351 2.533717 0.974413 1.558952 0.000000 6.645263 6.926176 7.478454 2.304927 10.363445 3.973975 7.348287 7.639414 3.311911 3.677329 8.112608 3.831418 9.494748 9.696941 0.962084 1.581084 3.447438 3.981655 4.503476 5.278310 4.106902 5.241921 5.804693 5.922366 4.888173 5.758132 4.850935 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:1.0501,1.7312,.8852;1.7459,1.0367,.926;1.4232,2.5286,1.278;-2.2991,-1.7637,.3172;5.7977,.132,-.483;-3.4245,2.0899,-.8148;2.7036,-.4594,.7558;2.8779,-.9617,1.5607;-1.4391,-1.7367,.8507;-1.4386,-.8262,1.3313;3.5587,-.4233,.266;-.652,-1.6829,.185;5.0043,-.383,-.6658;5.2611,-1.0679,-1.2931;-3.5088,-1.3778,-.6079;-3.5719,-.4102,-.7175;-2.8723,1.3331,-.5885;-2.0395,1.4215,-1.097;-1.4448,.6384,1.7651;-.5885,1.0883,1.6464;-2.0708,1.0935,1.1734;-.24,1.3219,-1.5181;.2806,1.6833,-.7691;.0758,1.7529,-2.3206;.4796,-1.3456,-.7508;1.3271,-1.1724,-.2981;.2656,-.5327,-1.2437;-4.3898,-1.7617,-.6531; 1.1717299 0.4021164 0.3754216 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.34D-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= 319 319 319 319 319 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.660666468496 -688.660666468 1 6.864525032179e+02 -2.815616935313e+03 8.405854241447e+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. PT1602.200S Tue Aug 1 12:26:44 2023 -19.30156 -19.28213 -19.28209 -19.27958 -19.27912 -19.27356 -19.26380 -19.26000 -19.25823 -1.21089 -1.17905 -1.17290 -1.16642 -1.16146 -1.15971 -1.15139 -1.14704 -1.14275 -0.70911 -0.70031 -0.69833 -0.69305 -0.69096 -0.68791 -0.68734 -0.67927 -0.67238 -0.66885 -0.58475 -0.57837 -0.56545 -0.55417 -0.54445 -0.53905 -0.52852 -0.52279 -0.50935 -0.48075 -0.47741 -0.47694 -0.47038 -0.46990 -0.46132 -0.45666 -0.45397 -0.13664 -0.11306 -0.09372 -0.08439 -0.07508 -0.06471 -0.04688 -0.03343 -0.02213 -0.02002 -0.01173 -0.00496 0.00069 0.00343 0.01265 0.02133 0.02792 0.03044 0.04344 0.04647 0.05290 0.05587 0.06130 0.06736 0.07323 0.07858 0.08305 0.09047 0.09721 0.10093 0.10586 0.11489 0.11809 0.12490 0.12702 0.12944 0.13155 0.13920 0.14486 0.14767 0.15279 0.16300 0.16879 0.17267 0.17769 0.19318 0.20959 0.21608 0.23262 0.28323 0.29660 0.30441 0.31397 0.32647 0.34691 0.36166 0.37197 0.38329 0.38873 0.39965 0.40427 0.41700 0.42429 0.42887 0.43282 0.45053 0.46763 0.47166 0.48430 0.48929 0.50503 0.52531 0.53603 0.54994 0.76405 0.77691 0.79637 0.79869 0.80797 0.82138 0.83445 0.84501 0.85822 0.86042 0.86628 0.87464 0.87858 0.89972 0.90199 0.90773 0.91728 0.92126 0.93194 0.93974 0.94082 0.94800 0.95961 0.96129 0.97763 0.98826 1.00784 1.06288 1.08484 1.11203 1.11493 1.11929 1.13374 1.14509 1.15591 1.16156 1.16381 1.17700 1.20671 1.22727 1.23369 1.24999 1.25957 1.26261 1.28640 1.29445 1.30288 1.32605 1.36420 1.37668 1.38008 1.40676 1.41276 1.42570 1.43049 1.43832 1.44822 1.46770 1.47384 1.48421 1.50459 1.52390 1.54073 1.55699 1.59116 1.60698 1.61217 1.62049 1.66029 1.66553 1.67910 1.71774 1.76490 1.83746 1.88046 1.88422 1.89328 1.89963 1.90257 1.94322 2.02463 2.05290 2.06760 2.09596 2.10360 2.13518 2.14729 2.15178 2.17494 2.19806 2.20904 2.22567 2.23390 2.30443 2.33831 2.37526 2.38473 2.39989 2.40943 2.42044 2.46993 2.49449 2.51033 2.54059 2.55416 2.59223 2.62570 2.62794 2.64967 2.70456 2.72486 2.73836 2.93427 2.93549 2.94258 2.96144 2.97166 2.98400 2.98980 2.99368 2.99652 3.00852 3.01087 3.02079 3.03672 3.04474 3.05895 3.07051 3.13861 3.15199 3.15582 3.16569 3.17867 3.18418 3.19651 3.19979 3.20330 3.21355 3.42245 3.54210 3.54646 3.55199 3.56217 3.57996 3.58741 3.59824 3.61059 3.68694 3.71937 3.74885 3.75648 3.76413 3.76897 3.77330 3.78318 3.79534 3.80707 4.79222 4.81895 4.83574 4.86033 4.86788 4.88137 4.88991 4.90645 5.02853 5.19861 5.21458 5.22510 5.25997 5.29372 5.31347 5.31767 5.34088 5.47458 5.50308 5.50574 5.50978 5.52319 5.52850 5.56076 5.57840 5.59068 5.61838 49.71072 49.73139 49.74326 49.75803 49.76025 49.76854 49.77355 49.80751 49.82668 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 -0.715148 0.393358 0.331977 0.442332 0.312420 0.330290 -0.774197 0.302960 -0.571963 0.427261 0.486594 0.472526 -0.621374 0.308550 -0.653926 0.364802 -0.679413 0.354665 -0.579133 0.342174 0.315732 -0.670195 0.358146 0.322764 -0.632304 0.375508 0.319785 0.335809 1.00000 4.0810 3.2802 -1.7861 5.5321 19.7788 -41.8958 -51.6936 -2.4211 4.6765 -3.6988 44.3823 -17.2923 -27.0900 -2.4211 4.6765 -3.6988 154.7414 37.3017 -19.4538 -7.6123 -27.4910 -48.9119 27.7040 14.4149 -3.2426 14.0616 -158.8022 -526.9494 -400.8291 -26.0058 -109.0625 0.8389 3.5643 23.0109 -38.8328 -308.2797 -397.5522 -136.5920 40.7446 33.2673 -24.5747 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-171 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF38 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6606665 RMSD=1.544e-09 Dipole=-1.1591064,-1.238595,-1.3636424 Quadrupole=4.0677851,-10.480294,6.4125089,-5.1633582,26.1554513,-7.6319286 PG=C01 [X(H19O9)] 0 -1.9918089841 -0.9736966461 0.1423680511 0 -2.1721930681 -0.2515549153 -0.5011882139 0 -2.8229166531 -1.4416806883 0.2823793863 0 2.0440358126 1.3772380389 1.5347850325 0 -3.5391880889 0.4409652659 -4.6087889288 0 1.8314346711 -2.6768064325 2.4925871307 0 -2.0468994854 1.1119213485 -1.6454772824 0 -2.4487240608 1.9469128233 -1.3774675482 0 1.1386460374 1.7157328639 1.2338088414 0 0.4465880802 1.1384926771 1.7316619179 0 -2.3123073663 0.9702944101 -2.5845844723 0 1.0200025965 1.4682187258 0.2386364424 0 -2.6872278328 0.7011994753 -4.2419090069 0 -2.1676231781 1.0477453406 -4.975734517 0 3.2450890878 0.4489025965 1.9395182493 0 2.9394855132 -0.4589269606 2.1258960366 0 1.655047291 -1.833988304 2.0595619699 0 1.393381962 -2.0331428621 1.1367141486 0 -0.4496242553 0.0527891255 2.3243956685 0 -1.1258448636 -0.2807467973 1.7068570872 0 0.1329448245 -0.7037154234 2.5177286194 0 0.5283938286 -1.8963514967 -0.4938389118 0 -0.4345480228 -1.7979514538 -0.333785658 0 0.6403608417 -2.601457523 -1.1418128524 0 0.7245091208 0.8942904159 -1.1227633406 0 -0.1849122508 1.0656498212 -1.4337182845 0 0.823598716 -0.0747546811 -1.0979891581 0 4.0117113944 0.6456681199 2.4864915105 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:-1.9918,-.9737,.1424;-2.1722,-.2516,-.5012;-2.8229,-1.4417,.2824;2.044,1.3772,1.5348;-3.5392,.441,-4.6088;1.8314,-2.6768,2.4926;-2.0469,1.1119,-1.6455;-2.4487,1.9469,-1.3775;1.1386,1.7157,1.2338;.4466,1.1385,1.7317;-2.3123,.9703,-2.5846;1.02,1.4682,.2386;-2.6872,.7012,-4.2419;-2.1676,1.0477,-4.9757;3.2451,.4489,1.9395;2.9395,-.4589,2.1259;1.655,-1.834,2.0596;1.3934,-2.0331,1.1367;-.4496,.0528,2.3244;-1.1258,-.2807,1.7069;.1329,-.7037,2.5177;.5284,-1.8964,-.4938;-.4345,-1.798,-.3338;.6404,-2.6015,-1.1418;.7245,.8943,-1.1228;-.1849,1.0656,-1.4337;.8236,-.0748,-1.098;4.0117,.6457,2.4865; 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/ CONF38 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 45 599.9434219923 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) -0.0250805106 0.000000 0.983967 0.000000 0.964029 1.566467 0.000000 4.873783 4.957292 5.762122 0.000000 5.193182 4.384135 5.289700 8.354190 0.000000 4.800136 5.556399 5.298447 4.171074 9.433644 0.000000 2.747586 1.784422 3.292373 5.188469 3.385015 6.820521 0.000000 3.323948 2.382771 3.791791 5.384295 3.728060 7.394313 0.964626 0.000000 4.268960 4.223990 5.154460 1.012372 7.592306 4.621567 4.336194 4.443133 0.000000 3.596245 3.711585 4.409918 1.627144 7.521587 4.129566 4.198006 4.324704 1.029567 0.000000 3.364237 2.419316 3.781247 6.009371 2.425454 7.499974 0.986115 1.558693 5.200470 5.125405 0.000000 3.878560 3.700686 4.820524 1.654365 6.733424 4.787478 3.617004 3.856553 1.032331 1.632988 4.395770 0.000000 4.744552 3.894354 5.007947 7.497471 0.963410 8.785367 2.705581 3.132684 6.756484 6.759850 1.720378 5.865762 0.000000 5.505644 4.659374 5.854435 7.761025 1.544028 9.254219 3.333063 3.719549 7.066545 7.199410 2.396775 6.125963 0.963630 0.000000 5.716523 5.982862 6.568189 1.571033 9.429041 3.474818 6.426269 6.757658 2.557340 2.889697 7.184985 2.980439 8.571236 8.802090 0.000000 5.340135 5.750985 6.129408 2.126674 9.388237 2.506238 6.446306 6.862538 2.961079 2.986923 7.198099 3.310597 8.576406 8.876135 0.975851 0.000000 4.208954 4.869220 4.833678 3.276992 8.753422 0.963829 6.009169 6.553573 3.680905 3.225451 6.721012 3.824085 8.061704 8.509559 2.784643 1.882811 0.000000 3.683839 4.309304 4.342452 3.494640 7.966321 1.563517 5.428403 6.076490 3.758775 3.362983 6.049862 3.633936 7.284064 7.715871 3.199041 2.418072 0.979683 0.000000 2.862386 3.323220 3.469263 2.931892 7.600338 3.561209 4.408281 4.613881 2.545067 1.527508 5.330055 2.917813 6.967328 7.565273 3.735765 3.433267 2.838963 3.026280 0.000000 1.917733 2.443596 2.501391 3.581434 6.799447 3.886383 3.745132 4.028093 3.055753 2.118349 4.624853 3.133562 6.228158 6.892548 4.437520 4.090752 3.204734 3.121291 0.974615 0.000000 3.198407 3.825176 3.778690 2.991457 8.098278 2.603572 5.037910 5.372467 2.917810 2.027314 5.900438 3.270846 7.457872 8.031950 3.368723 2.844314 1.950443 2.294184 0.974199 1.555946 0.000000 2.758165 3.162053 3.469946 4.138704 6.240279 3.350487 4.124089 4.941124 4.050226 3.764283 4.545158 3.478294 5.579921 6.001967 4.336113 3.839605 2.791611 1.850843 3.563441 3.192138 3.263173 0.000000 1.825152 2.332118 2.492166 4.440356 5.738222 3.727660 3.575971 4.378377 4.156714 3.696644 4.031781 3.620946 5.156913 5.713950 4.874012 4.384874 3.177392 2.357756 3.239042 2.635152 3.106531 0.981100 0.000000 3.350678 3.720605 3.920165 4.996449 6.224539 3.825336 4.611315 5.503240 4.952777 4.720342 4.853581 4.314167 5.620586 5.991695 5.058054 4.533689 3.444909 2.466112 4.499744 4.076776 4.153449 0.964148 1.566512 0.000000 3.531050 3.176508 4.473859 3.006152 5.526029 5.200844 2.828657 3.352953 2.529765 2.878301 3.371194 1.506692 4.626695 4.820100 3.991148 4.158257 4.293786 3.757991 3.737595 3.579284 4.019546 2.867349 3.035468 3.496812 0.000000 3.147675 2.560064 4.023775 3.725226 4.660737 5.786839 1.874561 2.429945 3.047969 3.228580 2.420619 2.100155 3.778934 4.059229 4.850156 4.975646 4.898608 4.324425 3.901202 3.544200 4.341154 3.188359 3.077724 3.770141 0.976271 0.000000 3.205168 3.059771 4.131704 3.244881 5.623663 4.547378 3.153998 3.856597 2.956752 3.101779 3.624362 2.050831 4.776216 5.024373 3.919730 3.875307 3.708954 3.025531 3.653776 3.421977 3.734436 1.941741 2.266351 2.533717 0.974413 1.558952 0.000000 6.645263 6.926176 7.478454 2.304927 10.363445 3.973975 7.348287 7.639414 3.311911 3.677329 8.112608 3.831418 9.494748 9.696941 0.962084 1.581084 3.447438 3.981655 4.503476 5.278310 4.106902 5.241921 5.804693 5.922366 4.888173 5.758132 4.850935 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:1.0501,1.7312,.8852;1.7459,1.0367,.926;1.4232,2.5286,1.278;-2.2991,-1.7637,.3172;5.7977,.132,-.483;-3.4245,2.0899,-.8148;2.7036,-.4594,.7558;2.8779,-.9617,1.5607;-1.4391,-1.7367,.8507;-1.4386,-.8262,1.3313;3.5587,-.4233,.266;-.652,-1.6829,.185;5.0043,-.383,-.6658;5.2611,-1.0679,-1.2931;-3.5088,-1.3778,-.6079;-3.5719,-.4102,-.7175;-2.8723,1.3331,-.5885;-2.0395,1.4215,-1.097;-1.4448,.6384,1.7651;-.5885,1.0883,1.6464;-2.0708,1.0935,1.1734;-.24,1.3219,-1.5181;.2806,1.6833,-.7691;.0758,1.7529,-2.3206;.4796,-1.3456,-.7508;1.3271,-1.1724,-.2981;.2656,-.5327,-1.2437;-4.3898,-1.7617,-.6531; 1.1717299 0.4021164 0.3754216 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= 1.33D-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= 565 565 565 565 565 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.668452917962 -688.687633639246 -0.019180721284 -688.687739094267 -0.000105455021 -688.687795419840 -0.000056325573 -688.687807075794 -0.000011655954 -688.687807255582 -0.000000179789 -688.687807315269 -0.000000059686 -688.687807317567 -0.000000002298 -688.687807317619 -0.000000000053 -688.687807318 9 6.863809162002e+02 -2.815664573982e+03 8.406775089824e+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. PT1238.200S Tue Aug 1 12:29:19 2023 -19.30207 -19.28057 -19.28053 -19.27859 -19.27796 -19.27239 -19.26411 -19.26052 -19.25858 -1.21019 -1.17701 -1.17089 -1.16426 -1.15967 -1.15787 -1.15050 -1.14583 -1.14165 -0.70838 -0.69807 -0.69764 -0.69103 -0.68934 -0.68576 -0.68555 -0.67813 -0.67152 -0.66777 -0.58388 -0.57863 -0.56481 -0.55353 -0.54436 -0.53884 -0.52887 -0.52266 -0.51036 -0.47991 -0.47671 -0.47625 -0.47032 -0.46939 -0.46245 -0.45779 -0.45499 -0.13687 -0.11320 -0.09396 -0.08501 -0.07557 -0.06560 -0.04795 -0.03428 -0.02283 -0.02022 -0.01155 -0.00624 -0.00014 0.00339 0.01219 0.02098 0.02571 0.02885 0.04181 0.04545 0.05059 0.05326 0.05922 0.06473 0.07127 0.07626 0.07946 0.08721 0.09329 0.09702 0.10174 0.11094 0.11574 0.12177 0.12455 0.12747 0.12831 0.13407 0.14080 0.14377 0.14982 0.15902 0.16476 0.16961 0.17160 0.18573 0.19907 0.20977 0.22467 0.26354 0.27506 0.28475 0.29962 0.31475 0.32543 0.33798 0.34012 0.35317 0.36212 0.36776 0.37465 0.37687 0.38753 0.39051 0.40031 0.41448 0.42479 0.42703 0.43215 0.43469 0.45053 0.45697 0.47522 0.48359 0.49118 0.49938 0.50949 0.51653 0.53707 0.53953 0.54907 0.55113 0.56934 0.58134 0.58753 0.59091 0.60852 0.61135 0.62592 0.62976 0.65360 0.66031 0.66571 0.67244 0.68636 0.69113 0.70718 0.71953 0.72733 0.73154 0.74156 0.75263 0.75670 0.76299 0.77574 0.77969 0.78313 0.79126 0.79701 0.79988 0.80787 0.81954 0.82412 0.82560 0.84275 0.85257 0.85832 0.86726 0.86935 0.87431 0.87893 0.88867 0.89785 0.90910 0.91300 0.92038 0.93090 0.93742 0.94347 0.95295 0.96352 0.97593 0.98062 0.98425 0.99204 0.99616 1.01104 1.01508 1.02871 1.04115 1.05258 1.05762 1.06720 1.07042 1.08450 1.08980 1.10128 1.10227 1.11326 1.12586 1.13403 1.15486 1.15761 1.17615 1.18452 1.19099 1.20322 1.21189 1.21500 1.22840 1.23171 1.24508 1.25389 1.26949 1.27199 1.30243 1.30414 1.32420 1.33506 1.35202 1.36261 1.39046 1.39344 1.39980 1.40143 1.40951 1.42244 1.43045 1.44734 1.45563 1.47449 1.48228 1.49217 1.51342 1.52594 1.53678 1.57817 1.59712 1.60503 1.61982 1.62395 1.66711 1.68323 1.71097 1.71676 1.76075 1.77586 1.80038 1.86772 1.88041 1.90335 1.91897 1.94008 1.96377 1.99133 2.03082 2.05242 2.07222 2.07414 2.11908 2.12902 2.16495 2.55319 2.56620 2.57387 2.58541 2.59798 2.60586 2.61367 2.63853 2.64862 2.66684 2.66933 2.70666 2.70691 2.74577 2.79091 2.82532 2.83632 2.85807 2.89639 2.91266 2.94840 2.98454 3.02612 3.03264 3.05260 3.06452 3.06870 3.09282 3.10311 3.12368 3.12886 3.13655 3.15013 3.16099 3.17732 3.18470 3.19555 3.20157 3.20635 3.22855 3.24026 3.24525 3.25393 3.26553 3.27473 3.28275 3.29568 3.30805 3.31072 3.31267 3.32110 3.33039 3.34133 3.34739 3.36227 3.36834 3.37383 3.38897 3.40222 3.40960 3.41994 3.43600 3.45206 3.48077 3.55311 3.62497 3.65174 3.66086 3.69515 3.71211 3.74597 3.76068 3.79919 3.81052 3.85063 3.85575 3.86645 3.87678 3.88170 3.91366 3.94282 3.96531 3.97532 3.99250 4.00456 4.03372 4.03778 4.05739 4.07046 4.09068 4.10793 4.12555 4.13724 4.17190 4.18944 4.19392 4.21825 4.22630 4.25608 4.26381 4.27800 4.29382 4.43408 4.48279 4.49245 4.49604 4.49804 4.50703 4.55105 4.56895 4.60127 4.64383 4.65438 4.66923 4.69011 4.69609 4.71806 4.72066 4.73749 4.75537 4.79074 4.87527 4.92803 4.93423 4.97525 4.98918 4.99435 5.00270 5.01279 5.02006 5.02604 5.03197 5.04587 5.05853 5.07192 5.08131 5.09157 5.09938 5.11409 5.12107 5.12767 5.13107 5.14563 5.16848 5.16986 5.17880 5.19561 5.20582 5.21083 5.21808 5.22785 5.25356 5.26135 5.26875 5.28677 5.29543 5.30592 5.31242 5.32451 5.33140 5.34256 5.34818 5.37590 5.39581 5.40933 5.42521 5.42948 5.43155 5.43752 5.44022 5.44402 5.45591 5.46132 5.47412 5.48859 5.50487 5.51310 5.52798 5.55650 5.56581 5.59149 5.61840 5.62659 5.62955 5.63955 5.64689 5.66266 5.68036 5.69201 5.70672 5.74250 5.77596 6.60185 6.62585 6.79596 6.81506 6.82912 6.83545 6.84514 6.85218 6.85595 6.86284 6.87132 6.87259 6.88520 6.89940 6.92178 6.92982 6.95141 6.99124 7.01975 14.19249 14.21173 14.21476 14.22113 14.22635 14.23413 14.24877 14.25321 14.25922 14.26734 14.27379 14.28020 14.28339 14.29477 14.29545 14.30591 14.31305 14.31580 14.32284 14.33165 14.34107 14.34655 14.34869 14.35099 14.35260 14.35988 14.37388 14.51942 14.52586 14.53843 14.54237 14.55206 14.55362 14.56344 14.56815 14.73685 14.76271 14.90604 14.90757 14.91160 14.92229 14.93008 14.93514 14.94098 14.94714 49.83272 49.84845 49.86019 49.86516 49.88209 49.89882 49.90512 49.94195 49.94826 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 -0.681287 0.427511 0.283671 0.474923 0.256990 0.285047 -0.745576 0.262552 -0.688511 0.500477 0.490029 0.553394 -0.509832 0.252992 -0.605383 0.361124 -0.638450 0.377086 -0.578899 0.322052 0.295653 -0.644965 0.373287 0.281495 -0.669968 0.380792 0.319554 0.264245 1.00000 3.8536 2.9912 -1.6791 5.1591 18.4456 -41.4981 -51.0596 -2.0644 4.4016 -3.4874 43.1496 -16.7941 -26.3556 -2.0644 4.4016 -3.4874 148.8546 34.8346 -18.1629 -8.2512 -26.8137 -47.2650 26.3034 13.6369 -3.0334 13.5764 -214.7503 -523.3371 -395.8460 -20.4604 -105.0638 3.2172 4.1397 20.8700 -38.1871 -308.1003 -397.6460 -135.5254 40.8006 32.6146 -23.8123 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-171 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF38 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6878073 RMSD=6.844e-09 Dipole=-1.0784106,-1.1315418,-1.2947954 Quadrupole=4.0278353,-10.3116176,6.2837823,-4.8308048,25.4329173,-7.2876738 PG=C01 [X(H19O9)] 0 -1.9918089841 -0.9736966461 0.1423680511 0 -2.1721930681 -0.2515549153 -0.5011882139 0 -2.8229166531 -1.4416806883 0.2823793863 0 2.0440358126 1.3772380389 1.5347850325 0 -3.5391880889 0.4409652659 -4.6087889288 0 1.8314346711 -2.6768064325 2.4925871307 0 -2.0468994854 1.1119213485 -1.6454772824 0 -2.4487240608 1.9469128233 -1.3774675482 0 1.1386460374 1.7157328639 1.2338088414 0 0.4465880802 1.1384926771 1.7316619179 0 -2.3123073663 0.9702944101 -2.5845844723 0 1.0200025965 1.4682187258 0.2386364424 0 -2.6872278328 0.7011994753 -4.2419090069 0 -2.1676231781 1.0477453406 -4.975734517 0 3.2450890878 0.4489025965 1.9395182493 0 2.9394855132 -0.4589269606 2.1258960366 0 1.655047291 -1.833988304 2.0595619699 0 1.393381962 -2.0331428621 1.1367141486 0 -0.4496242553 0.0527891255 2.3243956685 0 -1.1258448636 -0.2807467973 1.7068570872 0 0.1329448245 -0.7037154234 2.5177286194 0 0.5283938286 -1.8963514967 -0.4938389118 0 -0.4345480228 -1.7979514538 -0.333785658 0 0.6403608417 -2.601457523 -1.1418128524 0 0.7245091208 0.8942904159 -1.1227633406 0 -0.1849122508 1.0656498212 -1.4337182845 0 0.823598716 -0.0747546811 -1.0979891581 0 4.0117113944 0.6456681199 2.4864915105