Gaussian 16 GINC-CIBELES2-182 LAMSABHI Optimization basicity/ CONF3 gas EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 45 45 312 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(H19O9)] C1[X(H19O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 143.9946 1 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3851,-1.045,-.6654;-3.192,-1.5019,-.9169;-2.645,-.1688,-.3123;1.488,.4412,.3603;4.8502,-.9987,-.843;-1.3325,-1.7536,.8618;-2.5852,1.4543,.4395;-2.0856,1.3385,1.2706;1.2003,1.3779,.7147;.5641,1.2259,1.4763;-3.3773,1.9553,.6514;.6433,1.8195,-.0559;4.1183,-1.6194,-.8671;4.484,-2.479,-.6463;1.6425,-.8972,-.2218;1.1363,-.8899,-1.0568;-.6819,-1.7064,1.5792;.1742,-1.8604,1.161;-.7123,.7478,2.3686;-.6985,.8846,3.3206;-.7266,-.2433,2.195;-.2404,-.412,-2.2284;-1.067,-.7487,-1.8244;-.2339,-.6899,-3.1478;-.2568,2.1963,-1.137;-1.1574,2.241,-.7796;-.2618,1.4522,-1.766;2.5656,-1.1813,-.429; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228788/Gau-12897.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228788/" 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/ CONF3 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 3 4 4 5 6 7 7 8 9 9 10 12 13 13 15 15 16 17 17 19 19 22 22 22 25 25 2 3 6 23 7 9 15 13 17 8 11 19 10 12 19 25 14 28 16 28 22 18 21 20 21 23 24 27 26 27 0.9608 0.9797 1.9855 1.78 1.7898 1.042 1.4676 0.96 0.9697 0.9766 0.9609 1.8549 1.0039 1.0484 1.6292 1.4563 0.9599 1.6718 0.9765 0.9878 1.8698 0.9651 1.588 0.9619 1.0064 0.9798 0.9605 1.9208 0.9699 0.9744 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 2 2 2 3 3 6 1 1 3 3 8 7 4 4 10 9 5 5 14 4 4 16 15 6 6 18 8 8 8 10 10 20 16 16 16 23 23 24 1 12 12 26 22 1 1 1 1 1 1 3 6 7 7 7 8 9 9 9 10 13 13 13 15 15 15 16 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 23 25 25 25 27 3 6 23 6 23 23 7 17 8 11 11 19 10 12 12 19 14 28 28 16 28 28 22 18 21 21 10 20 21 20 21 21 23 24 27 24 27 27 22 26 27 27 25 107.2645 118.4782 122.053 100.5188 106.3934 99.6506 162.4656 155.1512 105.4902 122.5405 107.2098 156.9699 107.2724 105.9813 106.5424 163.0272 106.4311 122.145 121.8896 106.128 116.3529 107.8871 156.8303 105.4738 108.2304 109.8797 99.3458 123.4548 101.5952 119.2793 101.8641 108.1249 105.9632 121.3932 96.0547 107.5132 102.9948 120.7449 161.8904 108.1939 106.5498 105.5611 153.7035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A44 A45 A46 A47 A48 A49 A50 A51 9 9 17 13 9 9 17 13 4 12 21 28 4 12 21 28 15 25 19 15 15 25 19 15 1 1 3 24 1 1 3 24 -1 -1 -1 -1 -2 -2 -2 -2 169.8079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 169.572 171.4225 177.0589 178.1772 181.8701 190.126 181.8995 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2 6 23 2 3 23 2 3 6 1 1 10 10 12 12 1 1 3 11 7 7 7 4 12 4 4 10 10 9 9 9 5 5 14 14 4 28 15 15 15 6 6 6 18 18 18 16 24 27 16 23 24 12 26 1 1 1 1 1 1 1 1 1 3 3 9 9 9 9 6 6 7 7 8 8 8 9 9 9 9 9 9 10 10 10 13 13 13 13 15 15 16 16 16 17 17 17 17 17 17 22 22 22 22 22 22 25 25 3 3 3 6 6 6 23 23 23 7 7 15 15 15 15 17 17 8 8 19 19 19 10 10 25 25 25 25 19 19 19 15 15 15 15 16 16 22 22 22 19 19 19 19 19 19 23 23 23 27 27 27 27 27 7 7 7 17 17 17 22 22 22 8 11 16 28 16 28 18 21 19 19 10 20 21 19 19 26 27 26 27 8 20 21 4 16 4 16 22 22 23 24 27 8 10 20 8 10 20 1 1 1 25 25 25 22 22 174.2263 49.7849 -53.6508 -160.2404 -43.8725 64.9568 170.3652 47.0524 -57.0144 -49.2111 -171.9651 106.2777 -133.8195 -4.5868 115.3161 -83.1622 34.3968 46.1542 178.2347 49.7266 -175.6201 -54.5419 -58.6217 54.5276 112.8988 1.9127 1.5117 -109.4744 -50.4309 172.4473 53.6162 -8.6934 108.9842 134.2468 -108.0756 -32.8586 -158.2305 -63.1879 174.0446 42.2108 3.8217 -96.4442 136.8893 115.8108 15.5449 -111.1216 56.0976 -172.7245 -44.1908 -45.7018 62.2556 -177.9686 37.9855 -76.9043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 623.6461593439 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= 2.29D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 22 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00147 0.00193 0.00214 0.00448 0.00571 0.00748 0.00751 0.00801 0.00922 0.01190 0.01327 0.01644 0.01905 0.02260 0.02385 0.02534 0.02699 0.03106 0.03542 0.03653 0.03961 0.04650 0.04878 0.04894 0.05275 0.05596 0.05978 0.06053 0.06254 0.06674 0.06756 0.06820 0.07201 0.07322 0.07637 0.08048 0.08272 0.08536 0.08747 0.08987 0.09923 0.10581 0.10890 0.11055 0.11309 0.11845 0.12353 0.13007 0.13539 0.13915 0.14551 0.15216 0.15993 0.16777 0.17754 0.18205 0.20095 0.20708 0.36623 0.37803 0.44118 0.47074 0.48786 0.49460 0.50129 0.50571 0.50882 0.52080 0.52817 0.53552 0.54400 0.55125 0.55306 0.55339 0.55453 0.55492 0.57543 -2.76962553e-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 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 1.82197 1.85229 3.69915 3.43559 3.49006 1.93010 2.94783 1.82036 1.83723 1.85281 1.82253 3.51850 1.89249 2.00078 3.15588 2.72075 1.82042 3.23920 1.84678 1.86229 3.58292 1.83699 3.06899 1.82256 1.89826 1.85498 1.82206 3.57734 1.84350 1.84673 1.87243 2.08608 2.13992 1.75710 1.92088 1.64673 2.78104 2.69962 1.88457 2.12701 1.87164 2.71384 1.87979 1.83711 1.85174 2.81159 1.86104 2.21027 2.19157 1.89244 2.10204 1.89666 2.67871 1.84391 1.94122 1.94252 1.74651 2.14541 1.75393 2.11858 1.73265 1.89428 1.90597 2.11542 1.67152 1.87196 1.76775 2.09613 2.77979 1.89358 1.88362 1.85008 2.69809 2.91220 2.98064 2.96924 3.14637 3.08412 3.16822 3.39152 3.13297 3.02518 0.83096 -0.89142 -2.78657 -0.74433 1.19941 2.99614 0.77051 -1.02778 -0.92837 -3.10393 1.93904 -2.14531 0.02818 2.22702 -1.42668 0.68331 0.87444 -3.08766 0.82579 -3.04592 -0.94568 -1.12287 0.83734 1.95904 -0.00300 0.00870 -1.95334 -0.82551 3.03132 0.96341 -0.60706 1.59376 2.28803 -1.79433 -0.71680 -3.03025 -0.99922 3.09661 0.81752 -0.02673 -1.77595 2.28774 1.95656 0.20734 -2.01215 1.03379 -2.92718 -0.71604 -0.80751 1.12866 -3.09977 0.69390 -1.33203 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 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 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 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0.00007 -0.00003 0.00010 0.00002 -0.00002 0.00006 -0.00002 -0.00004 -0.00005 0.00011 0.00003 -0.00004 -0.00007 0.00007 -0.00000 0.00001 -0.00006 -0.00001 0.00001 0.00003 -0.00008 0.00003 -0.00006 0.00007 0.00003 -0.00001 0.00002 0.00005 -0.00003 0.00000 0.00001 -0.00005 -0.00010 0.00003 0.00006 -0.00006 0.00012 0.00004 -0.00006 0.00006 -0.00024 -0.00002 0.00003 0.00005 -0.00005 -0.00017 -0.00015 -0.00019 0.00009 0.00005 0.00004 -0.00016 -0.00013 -0.00011 0.00027 0.00018 -0.00004 0.00005 0.00002 0.00011 -0.00003 0.00001 -0.00038 -0.00030 0.00030 0.00035 0.00030 0.00016 0.00008 0.00007 0.00010 0.00013 0.00016 -0.00006 -0.00009 -0.00013 -0.00044 -0.00038 -0.00079 -0.00074 -0.00007 -0.00013 -0.00001 -0.00007 -0.00000 -0.00003 0.00006 -0.00001 -0.00002 0.00007 -0.00001 0.00012 0.00019 0.00014 0.00031 0.00033 0.00031 -0.00033 -0.00037 0.00000 0.00001 -0.00007 -0.00003 -0.00009 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00016 0.00001 0.00000 -0.00004 -0.00001 -0.00000 -0.00007 0.00000 0.00000 0.00006 0.00000 0.00002 0.00000 -0.00000 0.00001 0.00000 -0.00011 0.00000 0.00000 -0.00002 0.00001 0.00003 -0.00002 -0.00002 0.00001 0.00002 -0.00004 0.00006 0.00001 -0.00002 0.00004 -0.00004 -0.00005 -0.00006 0.00004 -0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00004 -0.00004 -0.00008 0.00000 -0.00001 0.00003 0.00001 -0.00006 -0.00002 0.00004 -0.00001 0.00005 0.00001 -0.00001 -0.00003 0.00008 -0.00007 -0.00011 0.00004 -0.00000 -0.00005 0.00007 -0.00008 0.00008 0.00005 0.00046 -0.00002 -0.00008 0.00003 0.00002 -0.00006 -0.00006 -0.00005 0.00000 -0.00003 -0.00005 -0.00012 -0.00010 -0.00008 0.00012 0.00008 -0.00001 -0.00004 0.00010 0.00007 0.00013 0.00007 -0.00016 -0.00012 0.00017 0.00019 0.00014 0.00003 -0.00006 0.00008 0.00010 0.00014 0.00016 -0.00002 -0.00006 -0.00007 0.00054 0.00067 0.00009 0.00022 -0.00024 -0.00023 0.00005 0.00004 0.00014 -0.00004 -0.00007 -0.00006 -0.00014 -0.00017 -0.00015 0.00011 0.00013 0.00008 0.00026 0.00032 0.00031 -0.00029 -0.00031 0.00000 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-0.00003 0.00014 -0.00007 -0.00001 -0.00007 -0.00016 -0.00010 -0.00016 0.00022 0.00033 0.00022 0.00057 0.00065 0.00061 -0.00062 -0.00068 1.82197 1.85230 3.69910 3.43562 3.48993 1.93010 2.94784 1.82036 1.83723 1.85283 1.82253 3.51819 1.89248 2.00079 3.15590 2.72076 1.82042 3.23900 1.84679 1.86231 3.58294 1.83700 3.06909 1.82256 1.89824 1.85499 1.82206 3.57722 1.84350 1.84674 1.87241 2.08609 2.13996 1.75704 1.92085 1.64679 2.78113 2.69956 1.88473 2.12704 1.87159 2.71393 1.87973 1.83703 1.85164 2.81174 1.86105 2.21024 2.19147 1.89253 2.10204 1.89663 2.67862 1.84382 1.94124 1.94254 1.74646 2.14545 1.75382 2.11863 1.73272 1.89426 1.90604 2.11548 1.67148 1.87193 1.76784 2.09601 2.77959 1.89365 1.88368 1.84998 2.69828 2.91216 2.98067 2.96935 3.14659 3.08409 3.16817 3.39160 3.13294 3.02494 0.83075 -0.89166 -2.78648 -0.74432 1.19940 2.99586 0.77027 -1.02797 -0.92799 -3.10366 1.93899 -2.14530 0.02831 2.22720 -1.42657 0.68338 0.87390 -3.08807 0.82626 -3.04538 -0.94525 -1.12269 0.83737 1.95918 -0.00280 0.00896 -1.95302 -0.82560 3.03118 0.96321 -0.60696 1.59405 2.28733 -1.79484 -0.71710 -3.03061 -0.99918 3.09658 0.81765 -0.02680 -1.77596 2.28767 1.95641 0.20724 -2.01231 1.03402 -2.92685 -0.71582 -0.80694 1.12930 -3.09915 0.69328 -1.33272 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.001423 0.000240 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.367580e-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 R30 1 1 1 1 3 4 4 5 6 7 7 8 9 9 10 12 13 13 15 15 16 17 17 19 19 22 22 22 25 25 2 3 6 23 7 9 15 13 17 8 11 19 10 12 19 25 14 28 16 28 22 18 21 20 21 23 24 27 26 27 0.9641 0.9802 1.9575 1.818 1.8469 1.0214 1.5599 0.9633 0.9722 0.9805 0.9644 1.8619 1.0015 1.0588 1.67 1.4398 0.9633 1.7141 0.9773 0.9855 1.896 0.9721 1.624 0.9645 1.0045 0.9816 0.9642 1.893 0.9755 0.9772 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 2 2 2 3 3 6 1 1 3 3 8 7 4 4 10 9 5 5 14 4 4 16 15 6 6 18 8 8 8 10 10 20 16 16 16 23 23 24 1 12 12 26 22 1 1 1 1 1 1 3 6 7 7 7 8 9 9 9 10 13 13 13 15 15 15 16 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 23 25 25 25 27 3 6 23 6 23 23 7 17 8 11 11 19 10 12 12 19 14 28 28 16 28 28 22 18 21 21 10 20 21 20 21 21 23 24 27 24 27 27 22 26 27 27 25 107.2826 119.5236 122.6084 100.6745 110.0582 94.3506 159.3419 154.6771 107.9778 121.8685 107.237 155.4915 107.704 105.2587 106.0972 161.0924 106.6295 126.6392 125.5675 108.4288 120.4379 108.6707 153.4788 105.6485 111.2238 111.2984 100.0677 122.923 100.4928 121.3854 99.2733 108.5343 109.2042 121.2047 95.7709 107.2554 101.2846 120.0996 159.2704 108.4941 107.9237 106.0019 154.5892 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A44 A45 A46 A47 A48 A49 A50 9 9 17 13 9 9 17 4 12 21 28 4 12 21 15 25 19 15 15 25 19 1 1 3 24 1 1 3 -1 -1 -1 -1 -2 -2 -2 166.857 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.7783 170.125 180.2735 176.7071 181.5259 194.3198 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2 6 23 2 3 23 2 3 6 1 1 10 10 12 12 1 1 3 11 7 7 7 4 12 4 4 10 10 9 9 9 5 5 14 14 4 28 15 15 15 6 6 6 18 18 18 16 24 27 16 23 24 12 1 1 1 1 1 1 1 1 1 3 3 9 9 9 9 6 6 7 7 8 8 8 9 9 9 9 9 9 10 10 10 13 13 13 13 15 15 16 16 16 17 17 17 17 17 17 22 22 22 22 22 22 25 3 3 3 6 6 6 23 23 23 7 7 15 15 15 15 17 17 8 8 19 19 19 10 10 25 25 25 25 19 19 19 15 15 15 15 16 16 22 22 22 19 19 19 19 19 19 23 23 23 27 27 27 27 7 7 7 17 17 17 22 22 22 8 11 16 28 16 28 18 21 19 19 10 20 21 19 19 26 27 26 27 8 20 21 4 16 4 16 22 22 23 24 27 8 10 20 8 10 20 1 1 1 25 25 25 22 173.3298 47.6104 -51.0746 -159.6588 -42.647 68.7214 171.6661 44.1468 -58.8877 -53.1919 -177.8418 111.0985 -122.9173 1.6147 127.5988 -81.7425 39.1505 50.1018 -176.9098 47.3144 -174.5183 -54.1835 -64.3359 47.9763 112.2445 -0.1719 0.4983 -111.9182 -47.2984 173.6819 55.1992 -34.7822 91.3158 131.0943 -102.8076 -41.0694 -173.6206 -57.2512 177.4225 46.8403 -1.5314 -101.7544 131.0781 112.1029 11.8799 -115.2877 59.232 -167.7149 -41.0258 -46.2669 64.6674 -177.6035 39.7575 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0269382094 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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3.72556 3.74604 3.75098 3.76033 3.76332 3.76821 3.79118 3.80874 3.82924 4.80257 4.83059 4.85328 4.85549 4.87030 4.88071 4.88514 4.89696 5.07420 5.19698 5.21893 5.22853 5.25923 5.27712 5.31799 5.33856 5.36153 5.48407 5.49660 5.50950 5.51483 5.53322 5.54238 5.55618 5.58358 5.59491 5.65689 49.71942 49.75220 49.76193 49.77023 49.77626 49.78737 49.79475 49.82052 49.83549 1-A. -0.2554 0.5949 1.4717 1.6078 0.7018 -37.7861 -56.3109 1.9999 0.3197 8.4018 31.8335 -6.6544 -25.1792 1.9999 0.3197 8.4018 -112.0542 7.6175 22.2346 18.5650 -24.0017 2.1312 2.1903 14.4140 7.8302 14.7470 -201.8792 -408.6966 -641.7976 155.3515 -37.9362 -78.0742 51.9816 28.3513 64.3277 -336.0432 -262.9051 -216.4956 23.3178 6.8330 29.4696 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4035,-1.0652,-.6949;-3.1897,-1.5789,-.9131;-2.7077,-.2185,-.3058;1.509,.6036,.3688;4.9584,-1.3488,-.8743;-1.1974,-1.6978,.7112;-2.6275,1.4302,.5225;-2.1287,1.3243,1.3599;1.1681,1.503,.7123;.5774,1.3237,1.5009;-3.4224,1.9372,.7256;.5341,1.8709,-.0517;4.1548,-1.8345,-.6592;4.4282,-2.725,-.4139;1.6893,-.7983,-.2912;1.2152,-.8007,-1.1457;-.5024,-1.5975,1.3835;.3389,-1.6289,.8976;-.7023,.7779,2.4247;-.7017,.865,3.3852;-.6645,-.1988,2.1926;-.2489,-.3804,-2.2747;-1.0704,-.7579,-1.8922;-.2388,-.6082,-3.2116;-.4236,2.1575,-1.0878;-1.318,2.128,-.6992;-.3887,1.4299,-1.7392;2.5903,-1.1729,-.4292; 0.000000 0.964147 0.000000 0.980190 1.565844 0.000000 4.384536 5.337069 4.348724 0.000000 7.369544 8.151393 7.769765 4.153965 0.000000 1.957506 2.573225 2.345935 3.569101 6.366290 0.000000 2.785572 3.381128 1.846858 4.221146 8.198818 3.444602 0.000000 3.163414 3.836766 2.343073 3.838557 7.897067 3.228126 0.980466 0.000000 4.618673 5.579450 4.361380 1.021362 5.001678 3.980042 3.801061 3.364518 0.000000 4.406179 5.333275 4.053953 1.633464 5.654847 3.592122 3.352654 2.709761 1.001460 0.000000 3.474260 3.886233 2.494365 5.121048 9.143091 4.261934 0.964439 1.565844 4.611031 4.120222 0.000000 4.202876 5.148791 3.865161 1.653287 5.533327 4.039302 3.243459 3.063003 1.058766 1.646781 4.032736 0.000000 6.603358 7.353278 7.059012 3.741832 0.963292 5.526564 7.619384 7.316876 4.684078 5.238167 8.576598 5.216190 0.000000 7.036075 7.719762 7.564066 4.496010 1.545012 5.828274 8.241764 7.907964 5.456479 5.906584 9.201505 6.034738 0.963325 0.000000 4.121351 4.980035 4.435081 1.559926 3.365989 3.185469 4.925826 4.669957 2.564112 2.991819 5.886171 2.918318 2.699573 3.350953 0.000000 3.656255 4.479111 4.053799 2.086214 3.792835 3.173891 4.746250 4.687787 2.960037 3.453249 5.701399 2.966242 3.153821 3.816019 0.977275 0.000000 2.866627 3.535037 3.101452 3.149685 5.914375 0.972218 3.798031 3.343991 3.585308 3.116667 4.631854 3.894169 5.091003 5.367749 2.871785 3.159469 0.000000 3.221046 3.966432 3.566467 2.575463 4.955538 1.549198 4.277787 3.876131 3.245145 3.023108 5.186067 3.631597 4.126327 4.432087 1.981616 2.372575 0.972091 0.000000 4.002801 4.783515 3.531239 3.024392 6.888366 3.051222 2.783906 1.861909 2.637485 1.670021 3.410257 2.975877 6.318726 6.830077 3.947151 4.349310 2.601237 3.034600 0.000000 4.823781 5.535188 4.338373 3.748856 7.421619 3.736846 3.496159 2.519698 3.323706 2.323099 3.952893 3.788259 6.872387 7.323725 4.690308 5.194048 3.179697 3.672960 0.964456 0.000000 3.480356 4.234069 3.227612 2.948587 6.507314 2.173911 3.049036 2.270896 2.906119 2.082949 3.784316 3.279816 5.833854 6.253896 3.474061 3.878169 1.624040 2.174701 1.004514 1.598481 0.000000 2.758071 3.455165 3.154087 3.323694 5.478579 3.398609 4.094042 4.432863 3.804980 4.224059 4.944195 3.259436 4.910860 5.552929 2.804594 1.896000 3.863724 3.459498 4.861221 5.812967 4.490327 0.000000 1.818034 2.474678 2.342733 3.690407 6.142557 2.770744 3.611632 4.003986 4.111701 4.308345 4.432742 3.587877 5.475517 6.024034 3.190726 2.404740 3.428996 3.244695 4.596673 5.533587 4.142875 0.981613 0.000000 3.350924 3.864321 3.832857 4.164410 5.746452 4.182612 4.879045 5.310820 4.672630 5.158123 5.667147 4.090040 5.227001 5.838542 3.504619 2.533526 4.707806 4.273332 5.822646 6.775082 5.436404 0.964191 1.566758 0.000000 3.802630 4.652119 3.387281 2.875991 6.426961 4.324147 2.824772 3.097233 2.490441 2.898048 3.511403 1.439760 6.089459 6.916173 3.719642 3.382326 4.496000 4.342885 3.783964 4.664241 4.046135 2.807249 3.092753 3.491950 0.000000 3.372645 4.158128 2.755361 3.384715 7.177140 4.079259 1.922146 2.354466 2.926362 3.013317 2.548637 1.978797 6.756763 7.526727 4.215841 3.897887 4.345433 4.405683 3.458430 4.319428 3.768813 3.149175 3.132565 3.868215 0.975537 0.000000 3.372693 4.192872 3.185752 2.954285 6.087757 4.054675 3.182399 3.555714 2.904999 3.382766 3.941590 1.973306 5.697888 6.497878 3.373373 2.810737 4.350806 4.103499 4.226240 5.164885 4.264711 1.893047 2.296615 2.518738 0.977249 1.559584 0.000000 5.002031 5.814374 5.384670 2.227585 2.415965 3.990344 5.908319 5.630791 3.238299 3.743076 6.867300 3.692647 1.714111 2.405640 0.985484 1.594638 3.609859 2.652733 4.774054 5.435059 4.291454 3.477790 3.963957 4.008001 4.539745 5.122847 4.167165 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:1.6596,1.6209,1.4189;2.1417,2.1886,2.0312;2.3244,1.1202,.9011;-1.0802,-.9409,-.8515;-5.1711,-.2621,-.6074;.5666,.1556,2.119;3.02,-.1139,-.2838;2.6712,-.9972,-.0403;-.3699,-1.4036,-1.4211;.2355,-1.9077,-.8027;3.9699,-.2094,-.4204;.2137,-.6202,-1.8293;-4.5875,-.0947,.1405;-5.1313,-.1552,.9334;-1.8898,-.004,.0973;-1.6076,.9176,-.064;.0892,-.6894,2.0622;-.7716,-.4778,1.6631;1.3516,-2.2365,.3952;1.5503,-3.1418,.6619;.9068,-1.7675,1.1641;-.3127,2.2612,-.3997;.3571,2.2506,.3179;-.5703,3.1802,-.5368;1.0137,.5285,-2.1658;1.8827,.4383,-1.7317;.5935,1.3152,-1.7662;-2.8748,-.035,.1083; 0.9489664 0.5147376 0.4897177 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.22D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 -1.00469440e-01 2.34036861e-01 5.79003107e-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 0.003781349 -0.000755441 0.001104413 -0.002766810 -0.001853301 -0.000943781 -0.001841992 0.002114857 0.000544586 -0.000653198 0.001793199 0.001065630 0.003212414 0.002391846 -0.000559247 -0.002123980 -0.000909720 -0.002992128 0.002782411 -0.000653712 -0.003130099 0.001174607 0.000178608 0.003256223 0.001042712 0.000769023 0.000664359 0.000861918 0.000538981 -0.000924600 -0.002914730 0.001776776 0.000483770 0.001011383 -0.000806676 0.001514401 -0.002855680 0.000732958 0.000192274 0.001694281 -0.003805246 0.000369852 -0.000672852 -0.001450403 0.001453292 -0.000927810 -0.000344960 -0.002220029 -0.000420805 0.000705654 0.001559641 0.003513163 -0.000952665 -0.002051683 -0.000779237 0.001058318 -0.000903168 -0.000503439 0.000714942 0.002767153 -0.000148562 -0.000424329 0.001080342 0.002967966 0.002314197 0.002983824 -0.002515268 -0.001533742 0.000177929 0.000062960 -0.000936329 -0.003327668 0.000782999 0.001220097 -0.000517674 -0.003163192 0.000138227 0.000428925 -0.000340364 -0.001501289 -0.001792250 -0.000260244 -0.000519871 -0.000284286 0.003805246 0.001737209 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.663526837985 -688.663527649258 -0.000000811273 -688.663527655173 -0.000000005915 -688.663527656486 -0.000000001312 -688.663527656810 -0.000000000325 -688.663527656813 -0.000000000003 -688.663527657 6 6.864359757052e+02 -2.860884638700e+03 8.629494966087e+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) PT9217.400S Tue Aug 1 12:12:24 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 -0.713188 0.338850 0.377260 0.455096 0.305194 0.327138 -0.699732 0.358426 -0.562992 0.412390 0.349005 0.438533 -0.604800 0.307329 -0.856776 0.370416 -0.555098 0.305548 -0.790392 0.352963 0.427015 -0.724941 0.380900 0.344183 -0.556389 0.330447 0.335945 0.547670 1.00000 -19.31898 -19.28796 -19.28440 -19.28344 -19.28317 -19.27431 -19.27408 -19.27340 -19.25452 -1.22718 -1.18261 -1.17541 -1.17024 -1.16753 -1.16617 -1.15909 -1.15362 -1.13988 -0.72593 -0.71386 -0.70673 -0.70080 -0.69571 -0.69031 -0.68805 -0.68379 -0.68291 -0.66677 -0.59788 -0.57617 -0.57199 -0.56119 -0.55408 -0.54811 -0.53499 -0.52777 -0.51234 -0.48825 -0.48518 -0.48226 -0.47729 -0.47495 -0.46890 -0.46580 -0.45212 -0.13924 -0.10882 -0.10108 -0.08630 -0.08093 -0.05446 -0.04851 -0.02914 -0.02450 -0.02173 -0.01450 -0.01268 -0.00413 0.00898 0.01420 0.02105 0.02972 0.03310 0.03795 0.04198 0.04567 0.05116 0.06257 0.07101 0.08119 0.08628 0.09215 0.09722 0.09858 0.10076 0.10519 0.11169 0.11256 0.11584 0.11760 0.11901 0.12330 0.13491 0.14429 0.14714 0.15440 0.15975 0.17315 0.18379 0.18808 0.21326 0.22795 0.24467 0.27519 0.28677 0.29871 0.30738 0.32718 0.34957 0.36354 0.36943 0.37228 0.38080 0.39329 0.39622 0.40536 0.41125 0.42933 0.43172 0.44160 0.45121 0.45444 0.46673 0.49162 0.50549 0.53528 0.54394 0.55461 0.59075 0.75506 0.76309 0.77476 0.79289 0.80354 0.80723 0.82334 0.82551 0.83385 0.83889 0.85202 0.85942 0.88111 0.88297 0.89389 0.89929 0.91084 0.91194 0.92891 0.93247 0.94666 0.95322 0.95604 0.96506 0.97092 0.98741 1.02488 1.05902 1.10076 1.11386 1.11670 1.12003 1.13091 1.14760 1.15806 1.16183 1.17615 1.20332 1.20891 1.22048 1.24033 1.25677 1.26964 1.27871 1.30563 1.32661 1.32984 1.34063 1.35856 1.38272 1.38597 1.39945 1.41308 1.43393 1.44400 1.45508 1.46050 1.46789 1.48503 1.49392 1.53498 1.55632 1.57065 1.57407 1.58586 1.60667 1.63223 1.63750 1.66759 1.66918 1.68696 1.73227 1.76929 1.84404 1.88312 1.88704 1.90146 1.90478 1.94777 2.02121 2.03323 2.04325 2.06130 2.08758 2.10503 2.12867 2.13832 2.16479 2.18167 2.20589 2.23260 2.23920 2.25729 2.29072 2.37617 2.38064 2.39308 2.42262 2.43047 2.46672 2.48702 2.49577 2.50927 2.52937 2.58907 2.62729 2.63970 2.64545 2.66630 2.71043 2.71106 2.79638 2.91222 2.92944 2.93907 2.94520 2.94760 2.97347 2.98934 2.99165 2.99380 2.99754 3.00242 3.02806 3.03935 3.04897 3.06869 3.07801 3.13299 3.15173 3.15306 3.15821 3.16275 3.18065 3.18949 3.19830 3.21972 3.23351 3.39127 3.52290 3.53207 3.54874 3.55407 3.56345 3.57675 3.60197 3.63928 3.68734 3.72087 3.73548 3.74524 3.75387 3.75432 3.76962 3.78833 3.80952 3.82703 4.79458 4.82910 4.85059 4.86605 4.87019 4.88459 4.89520 4.90629 5.06891 5.20095 5.21988 5.23065 5.25407 5.28019 5.30726 5.33536 5.36312 5.48135 5.49027 5.49627 5.50519 5.52183 5.53790 5.54618 5.55847 5.58141 5.62312 49.71992 49.74273 49.76033 49.76561 49.77741 49.78571 49.79166 49.81820 49.83390 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 -0.706464 0.345617 0.365799 0.444702 0.311958 0.336445 -0.702025 0.359780 -0.527597 0.399808 0.350844 0.443544 -0.623849 0.309026 -0.893687 0.375606 -0.604674 0.330993 -0.772772 0.357641 0.418619 -0.713240 0.369884 0.348334 -0.574513 0.337816 0.340737 0.571669 1.00000 -1.24227247e-01 5.08898748e-01 5.25667727e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3158 1.2935 1.3361 1.8863 2.6797 -33.8419 -58.7611 -0.7712 3.2116 2.3061 32.6541 -3.8674 -28.7867 -0.7712 3.2116 2.3061 -127.9023 14.3122 14.3840 26.3575 -14.9993 11.6709 -3.6060 15.0655 13.5834 9.9953 -94.9970 -388.4657 -641.4802 79.3477 -42.1408 -62.8493 -27.3417 32.0491 43.4073 -347.7799 -279.1601 -183.9564 24.5983 44.3185 18.8454 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.6635277 3.617E-9 6.859E-6 19.1892249,-14.1028927,-5.0863322,-12.1357205,-3.3314898,9.0532331 C01 [X(H19O9)] -0.1919862 -0.6509585 -0.3002187 0.000012029 -0.000005109 -0.000000529 -0.000004702 0.000002260 0.000003921 0.000000137 0.000011055 0.000000379 -0.000001549 -0.000004460 -0.000004564 0.000001995 -0.000003601 0.000001176 -0.000003295 -0.000003749 0.000000250 -0.000006003 -0.000013308 -0.000004746 0.000011238 0.000002760 0.000004683 0.000015151 0.000008142 0.000000212 -0.000012152 -0.000003792 0.000004608 -0.000000665 0.000000647 0.000003023 -0.000003279 -0.000002814 0.000001338 -0.000003666 0.000006830 -0.000000976 0.000000586 0.000001097 -0.000001662 -0.000000247 0.000002909 0.000006700 0.000005781 0.000005407 -0.000003753 -0.000002382 0.000001952 0.000007511 0.000003910 0.000000027 -0.000006569 0.000001456 0.000003150 -0.000006996 0.000003067 -0.000000052 0.000000953 -0.000005783 0.000003355 0.000001086 0.000010182 0.000011866 0.000019715 -0.000011439 -0.000019447 -0.000015392 -0.000004657 0.000001102 -0.000002440 0.000018344 0.000005983 -0.000001595 -0.000006455 -0.000002207 -0.000005326 -0.000016303 -0.000005379 0.000002264 -0.000001299 -0.000004624 -0.000003270 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4035,-1.0652,-.6949;-3.1897,-1.5789,-.9131;-2.7077,-.2185,-.3058;1.509,.6036,.3688;4.9584,-1.3488,-.8743;-1.1974,-1.6978,.7112;-2.6275,1.4302,.5225;-2.1287,1.3243,1.3599;1.1681,1.503,.7123;.5774,1.3237,1.5009;-3.4224,1.9372,.7256;.5341,1.8709,-.0517;4.1548,-1.8345,-.6592;4.4282,-2.725,-.4139;1.6893,-.7983,-.2912;1.2152,-.8007,-1.1457;-.5024,-1.5975,1.3835;.3389,-1.6289,.8976;-.7023,.7779,2.4247;-.7017,.865,3.3852;-.6645,-.1988,2.1926;-.2489,-.3804,-2.2747;-1.0704,-.7579,-1.8922;-.2388,-.6082,-3.2116;-.4236,2.1575,-1.0878;-1.318,2.128,-.6992;-.3887,1.4299,-1.7392;2.5903,-1.1729,-.4292; Gaussian 16 GINC-CIBELES2-182 LAMSABHI Optimization basicity/ CONF3 gas EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4035,-1.0652,-.6949;-3.1897,-1.5789,-.9131;-2.7077,-.2185,-.3058;1.509,.6036,.3688;4.9584,-1.3488,-.8743;-1.1974,-1.6978,.7112;-2.6275,1.4302,.5225;-2.1287,1.3243,1.3599;1.1681,1.503,.7123;.5774,1.3237,1.5009;-3.4224,1.9372,.7256;.5341,1.8709,-.0517;4.1548,-1.8345,-.6592;4.4282,-2.725,-.4139;1.6893,-.7983,-.2912;1.2152,-.8007,-1.1457;-.5024,-1.5975,1.3835;.3389,-1.6289,.8976;-.7023,.7779,2.4247;-.7017,.865,3.3852;-.6645,-.1988,2.1926;-.2489,-.3804,-2.2747;-1.0704,-.7579,-1.8922;-.2388,-.6082,-3.2116;-.4236,2.1575,-1.0878;-1.318,2.128,-.6992;-.3887,1.4299,-1.7392;2.5903,-1.1729,-.4292; Optimization basicity/ CONF3 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/CONF3/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 3 4 4 5 6 7 7 8 9 9 10 12 13 13 15 15 16 17 17 19 19 22 22 22 25 25 2 3 6 23 7 9 15 13 17 8 11 19 10 12 19 25 14 28 16 28 22 18 21 20 21 23 24 27 26 27 0.9641 0.9802 1.9575 1.818 1.8469 1.0214 1.5599 0.9633 0.9722 0.9805 0.9644 1.8619 1.0015 1.0588 1.67 1.4398 0.9633 1.7141 0.9773 0.9855 1.896 0.9721 1.624 0.9645 1.0045 0.9816 0.9642 1.893 0.9755 0.9772 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 2 2 2 3 3 6 1 1 3 3 8 7 4 4 10 9 5 5 14 4 4 16 15 6 6 18 8 8 8 10 10 20 16 16 16 23 23 24 1 12 12 26 22 1 1 1 1 1 1 3 6 7 7 7 8 9 9 9 10 13 13 13 15 15 15 16 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 23 25 25 25 27 3 6 23 6 23 23 7 17 8 11 11 19 10 12 12 19 14 28 28 16 28 28 22 18 21 21 10 20 21 20 21 21 23 24 27 24 27 27 22 26 27 27 25 107.2826 119.5236 122.6084 100.6745 110.0582 94.3506 159.3419 154.6771 107.9778 121.8685 107.237 155.4915 107.704 105.2587 106.0972 161.0924 106.6295 126.6392 125.5675 108.4288 120.4379 108.6707 153.4788 105.6485 111.2238 111.2984 100.0677 122.923 100.4928 121.3854 99.2733 108.5343 109.2042 121.2047 95.7709 107.2554 101.2846 120.0996 159.2704 108.4941 107.9237 106.0019 154.5892 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A44 A45 A46 A47 A48 A49 A50 A51 9 9 17 13 9 9 17 13 4 12 21 28 4 12 21 28 15 25 19 15 15 25 19 15 1 1 3 24 1 1 3 24 -1 -1 -1 -1 -2 -2 -2 -2 166.857 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.7783 170.125 180.2735 176.7071 181.5259 194.3198 179.5061 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2 6 23 2 3 23 2 3 6 1 1 10 10 12 12 1 1 3 11 7 7 7 4 12 4 4 10 10 9 9 9 5 5 14 14 4 28 15 15 15 6 6 6 18 18 18 16 24 27 16 23 24 12 26 1 1 1 1 1 1 1 1 1 3 3 9 9 9 9 6 6 7 7 8 8 8 9 9 9 9 9 9 10 10 10 13 13 13 13 15 15 16 16 16 17 17 17 17 17 17 22 22 22 22 22 22 25 25 3 3 3 6 6 6 23 23 23 7 7 15 15 15 15 17 17 8 8 19 19 19 10 10 25 25 25 25 19 19 19 15 15 15 15 16 16 22 22 22 19 19 19 19 19 19 23 23 23 27 27 27 27 27 7 7 7 17 17 17 22 22 22 8 11 16 28 16 28 18 21 19 19 10 20 21 19 19 26 27 26 27 8 20 21 4 16 4 16 22 22 23 24 27 8 10 20 8 10 20 1 1 1 25 25 25 22 22 173.3298 47.6104 -51.0746 -159.6588 -42.647 68.7214 171.6661 44.1468 -58.8877 -53.1919 -177.8418 111.0985 -122.9173 1.6147 127.5988 -81.7425 39.1505 50.1018 -176.9098 47.3144 -174.5183 -54.1835 -64.3359 47.9763 112.2445 -0.1719 0.4983 -111.9182 -47.2984 173.6819 55.1992 -34.7822 91.3158 131.0943 -102.8076 -41.0694 -173.6206 -57.2512 177.4225 46.8403 -1.5314 -101.7544 131.0781 112.1029 11.8799 -115.2877 59.232 -167.7149 -41.0258 -46.2669 64.6674 -177.6035 39.7575 -76.3199 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00040 0.00056 0.00067 0.00071 0.00086 0.00097 0.00106 0.00122 0.00148 0.00328 0.00387 0.00447 0.00567 0.00602 0.00680 0.00729 0.00744 0.00820 0.00854 0.00924 0.00946 0.01074 0.01116 0.01147 0.01213 0.01249 0.01363 0.01445 0.01525 0.01590 0.01605 0.01701 0.01768 0.01840 0.01922 0.02139 0.02308 0.02533 0.02633 0.02709 0.02975 0.03349 0.03455 0.03733 0.03759 0.04128 0.04601 0.05515 0.06035 0.06163 0.06312 0.06666 0.07021 0.08057 0.08266 0.09075 0.09749 0.10345 0.18052 0.28944 0.34219 0.38284 0.40803 0.44283 0.45991 0.46059 0.46162 0.46907 0.47558 0.48112 0.48988 0.49102 0.53183 0.53260 0.53287 0.53329 0.53450 0.53934 Angle between quadratic step and forces= 68.03 degrees. 1 2 0.00062715 0.00000073 0.00000108 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 1.82197 1.85229 3.69915 3.43559 3.49006 1.93010 2.94783 1.82036 1.83723 1.85281 1.82253 3.51850 1.89249 2.00078 3.15588 2.72075 1.82042 3.23920 1.84678 1.86229 3.58292 1.83699 3.06899 1.82256 1.89826 1.85498 1.82206 3.57734 1.84350 1.84673 1.87243 2.08608 2.13992 1.75710 1.92088 1.64673 2.78104 2.69962 1.88457 2.12701 1.87164 2.71384 1.87979 1.83711 1.85174 2.81159 1.86104 2.21027 2.19157 1.89244 2.10204 1.89666 2.67871 1.84391 1.94122 1.94252 1.74651 2.14541 1.75393 2.11858 1.73265 1.89428 1.90597 2.11542 1.67152 1.87196 1.76775 2.09613 2.77979 1.89358 1.88362 1.85008 2.69809 2.91220 2.98064 2.96924 3.14637 3.08412 3.16822 3.39152 3.13297 3.02518 0.83096 -0.89142 -2.78657 -0.74433 1.19941 2.99614 0.77051 -1.02778 -0.92837 -3.10393 1.93904 -2.14531 0.02818 2.22702 -1.42668 0.68331 0.87444 -3.08766 0.82579 -3.04592 -0.94568 -1.12287 0.83734 1.95904 -0.00300 0.00870 -1.95334 -0.82551 3.03132 0.96341 -0.60706 1.59376 2.28803 -1.79433 -0.71680 -3.03025 -0.99922 3.09661 0.81752 -0.02673 -1.77595 2.28774 1.95656 0.20734 -2.01215 1.03379 -2.92718 -0.71604 -0.80751 1.12866 -3.09977 0.69390 -1.33203 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 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 0.00001 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-0.00023 -0.00013 -0.00024 -0.00026 -0.00016 0.00103 0.00130 0.00087 0.00149 0.00193 0.00196 -0.00172 -0.00179 1.82198 1.85234 3.69914 3.43583 3.48942 1.93011 2.94780 1.82036 1.83724 1.85284 1.82253 3.51799 1.89256 2.00073 3.15542 2.72095 1.82042 3.23905 1.84677 1.86230 3.58310 1.83701 3.06888 1.82256 1.89828 1.85499 1.82207 3.57642 1.84348 1.84677 1.87234 2.08601 2.14009 1.75679 1.92073 1.64710 2.78177 2.69929 1.88480 2.12699 1.87161 2.71410 1.87970 1.83701 1.85162 2.81181 1.86101 2.21045 2.19142 1.89239 2.10210 1.89664 2.67855 1.84388 1.94134 1.94242 1.74653 2.14559 1.75367 2.11844 1.73281 1.89429 1.90633 2.11545 1.67139 1.87193 1.76827 2.09552 2.77858 1.89372 1.88361 1.84991 2.69895 2.91212 2.98060 2.96933 3.14646 3.08418 3.16827 3.39157 3.13302 3.02384 0.82991 -0.89272 -2.78658 -0.74472 1.19892 2.99496 0.76946 -1.02862 -0.92667 -3.10240 1.93918 -2.14514 0.02854 2.22740 -1.42575 0.68415 0.87330 -3.08866 0.82649 -3.04523 -0.94510 -1.12283 0.83719 1.95965 -0.00224 0.00950 -1.95239 -0.82537 3.03131 0.96332 -0.60479 1.59601 2.29029 -1.79210 -0.71786 -3.03134 -0.99923 3.09627 0.81809 -0.02694 -1.77618 2.28761 1.95632 0.20708 -2.01231 1.03482 -2.92587 -0.71517 -0.80601 1.13059 -3.09781 0.69218 -1.33382 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.004298 0.000627 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.769096e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 622.8626508092 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) -0.0270120800 0.000000 0.964147 0.000000 0.980190 1.565844 0.000000 4.384536 5.337069 4.348724 0.000000 7.369544 8.151393 7.769765 4.153965 0.000000 1.957506 2.573225 2.345935 3.569101 6.366290 0.000000 2.785572 3.381128 1.846858 4.221146 8.198818 3.444602 0.000000 3.163414 3.836766 2.343073 3.838557 7.897067 3.228126 0.980466 0.000000 4.618673 5.579450 4.361380 1.021362 5.001678 3.980042 3.801061 3.364518 0.000000 4.406179 5.333275 4.053953 1.633464 5.654847 3.592122 3.352654 2.709761 1.001460 0.000000 3.474260 3.886233 2.494365 5.121048 9.143091 4.261934 0.964439 1.565844 4.611031 4.120222 0.000000 4.202876 5.148791 3.865161 1.653287 5.533327 4.039302 3.243459 3.063003 1.058766 1.646781 4.032736 0.000000 6.603358 7.353278 7.059012 3.741832 0.963292 5.526564 7.619384 7.316876 4.684078 5.238167 8.576598 5.216190 0.000000 7.036075 7.719762 7.564066 4.496010 1.545012 5.828274 8.241764 7.907964 5.456479 5.906584 9.201505 6.034738 0.963325 0.000000 4.121351 4.980035 4.435081 1.559926 3.365989 3.185469 4.925826 4.669957 2.564112 2.991819 5.886171 2.918318 2.699573 3.350953 0.000000 3.656255 4.479111 4.053799 2.086214 3.792835 3.173891 4.746250 4.687787 2.960037 3.453249 5.701399 2.966242 3.153821 3.816019 0.977275 0.000000 2.866627 3.535037 3.101452 3.149685 5.914375 0.972218 3.798031 3.343991 3.585308 3.116667 4.631854 3.894169 5.091003 5.367749 2.871785 3.159469 0.000000 3.221046 3.966432 3.566467 2.575463 4.955538 1.549198 4.277787 3.876131 3.245145 3.023108 5.186067 3.631597 4.126327 4.432087 1.981616 2.372575 0.972091 0.000000 4.002801 4.783515 3.531239 3.024392 6.888366 3.051222 2.783906 1.861909 2.637485 1.670021 3.410257 2.975877 6.318726 6.830077 3.947151 4.349310 2.601237 3.034600 0.000000 4.823781 5.535188 4.338373 3.748856 7.421619 3.736846 3.496159 2.519698 3.323706 2.323099 3.952893 3.788259 6.872387 7.323725 4.690308 5.194048 3.179697 3.672960 0.964456 0.000000 3.480356 4.234069 3.227612 2.948587 6.507314 2.173911 3.049036 2.270896 2.906119 2.082949 3.784316 3.279816 5.833854 6.253896 3.474061 3.878169 1.624040 2.174701 1.004514 1.598481 0.000000 2.758071 3.455165 3.154087 3.323694 5.478579 3.398609 4.094042 4.432863 3.804980 4.224059 4.944195 3.259436 4.910860 5.552929 2.804594 1.896000 3.863724 3.459498 4.861221 5.812967 4.490327 0.000000 1.818034 2.474678 2.342733 3.690407 6.142557 2.770744 3.611632 4.003986 4.111701 4.308345 4.432742 3.587877 5.475517 6.024034 3.190726 2.404740 3.428996 3.244695 4.596673 5.533587 4.142875 0.981613 0.000000 3.350924 3.864321 3.832857 4.164410 5.746452 4.182612 4.879045 5.310820 4.672630 5.158123 5.667147 4.090040 5.227001 5.838542 3.504619 2.533526 4.707806 4.273332 5.822646 6.775082 5.436404 0.964191 1.566758 0.000000 3.802630 4.652119 3.387281 2.875991 6.426961 4.324147 2.824772 3.097233 2.490441 2.898048 3.511403 1.439760 6.089459 6.916173 3.719642 3.382326 4.496000 4.342885 3.783964 4.664241 4.046135 2.807249 3.092753 3.491950 0.000000 3.372645 4.158128 2.755361 3.384715 7.177140 4.079259 1.922146 2.354466 2.926362 3.013317 2.548637 1.978797 6.756763 7.526727 4.215841 3.897887 4.345433 4.405683 3.458430 4.319428 3.768813 3.149175 3.132565 3.868215 0.975537 0.000000 3.372693 4.192872 3.185752 2.954285 6.087757 4.054675 3.182399 3.555714 2.904999 3.382766 3.941590 1.973306 5.697888 6.497878 3.373373 2.810737 4.350806 4.103499 4.226240 5.164885 4.264711 1.893047 2.296615 2.518738 0.977249 1.559584 0.000000 5.002031 5.814374 5.384670 2.227585 2.415965 3.990344 5.908319 5.630791 3.238299 3.743076 6.867300 3.692647 1.714111 2.405640 0.985484 1.594638 3.609859 2.652733 4.774054 5.435059 4.291454 3.477790 3.963957 4.008001 4.539745 5.122847 4.167165 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:1.6596,1.6209,1.4189;2.1417,2.1886,2.0312;2.3244,1.1202,.9011;-1.0802,-.9409,-.8515;-5.1711,-.2621,-.6074;.5666,.1556,2.119;3.02,-.1139,-.2838;2.6712,-.9972,-.0403;-.3699,-1.4036,-1.4211;.2355,-1.9077,-.8027;3.9699,-.2094,-.4204;.2137,-.6202,-1.8293;-4.5875,-.0947,.1405;-5.1313,-.1552,.9334;-1.8898,-.004,.0973;-1.6076,.9176,-.064;.0892,-.6894,2.0622;-.7716,-.4778,1.6631;1.3516,-2.2365,.3952;1.5503,-3.1418,.6619;.9068,-1.7675,1.1641;-.3127,2.2612,-.3997;.3571,2.2506,.3179;-.5703,3.1802,-.5368;1.0137,.5285,-2.1658;1.8827,.4383,-1.7317;.5935,1.3152,-1.7662;-2.8748,-.035,.1083; 0.9489664 0.5147376 0.4897177 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= 2.22D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.663527656803 -688.663527657 1 6.864359741206e+02 -2.860884632104e+03 8.629494915973e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8555 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818864. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.38D-14 1.15D-09 XBig12= 3.67D+01 1.23D+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= 1.53D+00 2.25D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.15D-02 1.34D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.82D-05 6.65D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 3.20D-08 2.73D-05. 51 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 2.65D-11 5.55D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 1.70D-14 2.01D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 474 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 82.119 -1.025 74.808 -0.366 0.188 69.659 92.800 -1.115 89.449 -0.054 0.662 83.940 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4319.700S Tue Aug 1 12:21:25 2023 -19.31898 -19.28796 -19.28440 -19.28344 -19.28317 -19.27431 -19.27408 -19.27340 -19.25452 -1.22718 -1.18261 -1.17541 -1.17024 -1.16753 -1.16617 -1.15909 -1.15362 -1.13988 -0.72593 -0.71386 -0.70673 -0.70080 -0.69571 -0.69031 -0.68805 -0.68379 -0.68291 -0.66677 -0.59788 -0.57617 -0.57198 -0.56119 -0.55408 -0.54811 -0.53499 -0.52777 -0.51234 -0.48825 -0.48518 -0.48226 -0.47729 -0.47495 -0.46890 -0.46580 -0.45212 -0.13924 -0.10882 -0.10108 -0.08630 -0.08093 -0.05446 -0.04851 -0.02914 -0.02450 -0.02173 -0.01450 -0.01268 -0.00413 0.00898 0.01420 0.02105 0.02972 0.03310 0.03795 0.04198 0.04567 0.05116 0.06257 0.07101 0.08119 0.08628 0.09215 0.09722 0.09858 0.10076 0.10519 0.11169 0.11256 0.11584 0.11760 0.11901 0.12330 0.13491 0.14429 0.14714 0.15440 0.15975 0.17315 0.18379 0.18808 0.21326 0.22795 0.24467 0.27519 0.28677 0.29871 0.30738 0.32718 0.34957 0.36354 0.36943 0.37228 0.38080 0.39329 0.39622 0.40536 0.41125 0.42933 0.43172 0.44160 0.45121 0.45444 0.46673 0.49162 0.50549 0.53528 0.54394 0.55461 0.59075 0.75506 0.76309 0.77476 0.79289 0.80354 0.80723 0.82334 0.82551 0.83385 0.83889 0.85202 0.85942 0.88111 0.88297 0.89389 0.89929 0.91084 0.91194 0.92891 0.93247 0.94666 0.95322 0.95604 0.96506 0.97092 0.98741 1.02488 1.05902 1.10076 1.11386 1.11670 1.12003 1.13091 1.14760 1.15806 1.16183 1.17615 1.20332 1.20891 1.22048 1.24033 1.25677 1.26964 1.27871 1.30563 1.32661 1.32984 1.34063 1.35856 1.38272 1.38597 1.39945 1.41308 1.43393 1.44400 1.45508 1.46050 1.46789 1.48503 1.49392 1.53498 1.55632 1.57065 1.57407 1.58586 1.60667 1.63223 1.63750 1.66759 1.66918 1.68696 1.73227 1.76929 1.84404 1.88312 1.88704 1.90146 1.90478 1.94777 2.02121 2.03323 2.04325 2.06130 2.08758 2.10503 2.12867 2.13832 2.16479 2.18167 2.20589 2.23260 2.23920 2.25729 2.29072 2.37617 2.38064 2.39308 2.42262 2.43047 2.46672 2.48702 2.49577 2.50927 2.52937 2.58907 2.62729 2.63970 2.64545 2.66630 2.71043 2.71106 2.79638 2.91222 2.92944 2.93907 2.94520 2.94760 2.97347 2.98934 2.99165 2.99380 2.99754 3.00242 3.02806 3.03935 3.04897 3.06869 3.07801 3.13299 3.15173 3.15306 3.15821 3.16275 3.18065 3.18949 3.19830 3.21972 3.23351 3.39127 3.52290 3.53207 3.54874 3.55407 3.56345 3.57675 3.60197 3.63928 3.68734 3.72087 3.73548 3.74524 3.75387 3.75432 3.76962 3.78833 3.80952 3.82703 4.79458 4.82910 4.85059 4.86605 4.87019 4.88459 4.89520 4.90629 5.06891 5.20095 5.21988 5.23065 5.25407 5.28019 5.30726 5.33536 5.36312 5.48135 5.49027 5.49627 5.50519 5.52183 5.53790 5.54618 5.55847 5.58141 5.62312 49.71992 49.74273 49.76033 49.76561 49.77741 49.78571 49.79166 49.81820 49.83390 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 -0.706464 0.345617 0.365799 0.444702 0.311958 0.336445 -0.702025 0.359780 -0.527597 0.399808 0.350844 0.443544 -0.623849 0.309026 -0.893687 0.375606 -0.604674 0.330993 -0.772772 0.357641 0.418619 -0.713239 0.369884 0.348334 -0.574513 0.337816 0.340737 0.571669 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 0.004952 0.008599 0.760457 -0.002866 0.053588 0.062764 0.003488 0.004978 0.104040 1.00000 -1.24227295e-01 5.08898617e-01 5.25667474e-01 8.21189977e+01 -1.02465805e+00 7.48077815e+01 -3.65503115e-01 1.87593788e-01 6.96593712e+01 -6.0167 -0.0008 0.0009 0.0011 2.6595 3.3993 34.7538 40.6664 74.2215 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 34.7468 40.6643 74.2207 83.4093 87.7500 92.3078 100.9833 102.3365 127.6283 151.2190 164.4951 174.0804 178.5788 188.1010 208.6141 218.2028 228.4130 240.5066 251.5436 272.6489 315.1090 322.4806 344.3157 347.4586 355.1162 402.4295 412.6264 414.6944 483.2921 486.1225 509.5031 547.1810 574.8174 588.3561 597.8527 649.9000 669.1503 696.8102 738.9539 759.3234 791.8799 815.1104 831.7960 878.5334 910.9483 926.9760 1029.8344 1133.7043 1401.1020 1620.5713 1637.3807 1639.8640 1645.7924 1653.1591 1659.8595 1689.4725 1700.3975 1770.9720 1855.5290 2212.9370 2803.1801 3053.2578 3188.8327 3430.5430 3474.2509 3517.9746 3550.2939 3575.6380 3611.4526 3652.0212 3662.2689 3720.8969 3813.6989 3846.2901 3851.3406 3853.1975 3856.2881 3909.1244 4.7077 5.2633 5.9404 5.7206 6.0806 5.0072 1.2961 2.9562 6.8709 5.7479 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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/ CONF3 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 45 622.8626508092 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 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4.496000 4.342885 3.783964 4.664241 4.046135 2.807249 3.092753 3.491950 0.000000 3.372645 4.158128 2.755361 3.384715 7.177140 4.079259 1.922146 2.354466 2.926362 3.013317 2.548637 1.978797 6.756763 7.526727 4.215841 3.897887 4.345433 4.405683 3.458430 4.319428 3.768813 3.149175 3.132565 3.868215 0.975537 0.000000 3.372693 4.192872 3.185752 2.954285 6.087757 4.054675 3.182399 3.555714 2.904999 3.382766 3.941590 1.973306 5.697888 6.497878 3.373373 2.810737 4.350806 4.103499 4.226240 5.164885 4.264711 1.893047 2.296615 2.518738 0.977249 1.559584 0.000000 5.002031 5.814374 5.384670 2.227585 2.415965 3.990344 5.908319 5.630791 3.238299 3.743076 6.867300 3.692647 1.714111 2.405640 0.985484 1.594638 3.609859 2.652733 4.774054 5.435059 4.291454 3.477790 3.963957 4.008001 4.539745 5.122847 4.167165 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:1.6596,1.6209,1.4189;2.1417,2.1886,2.0312;2.3244,1.1202,.9011;-1.0802,-.9409,-.8515;-5.1711,-.2621,-.6074;.5666,.1556,2.119;3.02,-.1139,-.2838;2.6712,-.9972,-.0403;-.3699,-1.4036,-1.4211;.2355,-1.9077,-.8027;3.9699,-.2094,-.4204;.2137,-.6202,-1.8293;-4.5875,-.0947,.1405;-5.1313,-.1552,.9334;-1.8898,-.004,.0973;-1.6076,.9176,-.064;.0892,-.6894,2.0622;-.7716,-.4778,1.6631;1.3516,-2.2365,.3952;1.5503,-3.1418,.6619;.9068,-1.7675,1.1641;-.3127,2.2612,-.3997;.3571,2.2506,.3179;-.5703,3.1802,-.5368;1.0137,.5285,-2.1658;1.8827,.4383,-1.7317;.5935,1.3152,-1.7662;-2.8748,-.035,.1083; 0.9489664 0.5147376 0.4897177 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= 2.22D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.663527656790 -688.663527657 1 6.864359763723e+02 -2.860884633017e+03 8.629494902588e+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. PT60.100S Tue Aug 1 12:21:33 2023 -19.31898 -19.28796 -19.28440 -19.28344 -19.28317 -19.27431 -19.27408 -19.27340 -19.25452 -1.22718 -1.18261 -1.17541 -1.17024 -1.16753 -1.16617 -1.15909 -1.15362 -1.13988 -0.72593 -0.71386 -0.70673 -0.70080 -0.69571 -0.69031 -0.68805 -0.68379 -0.68291 -0.66677 -0.59788 -0.57617 -0.57199 -0.56119 -0.55408 -0.54811 -0.53499 -0.52777 -0.51234 -0.48825 -0.48518 -0.48226 -0.47729 -0.47495 -0.46890 -0.46580 -0.45212 -0.13924 -0.10882 -0.10108 -0.08630 -0.08093 -0.05446 -0.04851 -0.02914 -0.02450 -0.02173 -0.01450 -0.01268 -0.00413 0.00898 0.01420 0.02105 0.02972 0.03310 0.03795 0.04198 0.04567 0.05116 0.06257 0.07101 0.08119 0.08628 0.09215 0.09722 0.09858 0.10076 0.10519 0.11169 0.11256 0.11584 0.11760 0.11901 0.12330 0.13491 0.14429 0.14714 0.15440 0.15975 0.17315 0.18379 0.18808 0.21326 0.22795 0.24467 0.27519 0.28677 0.29871 0.30738 0.32718 0.34957 0.36354 0.36943 0.37228 0.38080 0.39329 0.39622 0.40536 0.41125 0.42933 0.43172 0.44160 0.45121 0.45444 0.46673 0.49162 0.50549 0.53528 0.54394 0.55461 0.59075 0.75506 0.76309 0.77476 0.79289 0.80354 0.80723 0.82334 0.82551 0.83385 0.83889 0.85202 0.85942 0.88111 0.88297 0.89389 0.89929 0.91084 0.91194 0.92891 0.93247 0.94666 0.95322 0.95604 0.96506 0.97092 0.98741 1.02488 1.05902 1.10076 1.11386 1.11670 1.12003 1.13091 1.14760 1.15806 1.16183 1.17615 1.20332 1.20891 1.22048 1.24033 1.25677 1.26964 1.27871 1.30563 1.32661 1.32984 1.34063 1.35856 1.38272 1.38597 1.39945 1.41308 1.43393 1.44400 1.45508 1.46050 1.46789 1.48503 1.49392 1.53498 1.55632 1.57064 1.57407 1.58586 1.60667 1.63223 1.63750 1.66759 1.66918 1.68696 1.73227 1.76929 1.84404 1.88312 1.88704 1.90146 1.90478 1.94777 2.02121 2.03323 2.04325 2.06130 2.08758 2.10503 2.12867 2.13832 2.16479 2.18167 2.20589 2.23260 2.23920 2.25729 2.29072 2.37617 2.38064 2.39308 2.42262 2.43047 2.46672 2.48702 2.49577 2.50927 2.52937 2.58907 2.62729 2.63970 2.64545 2.66630 2.71043 2.71106 2.79638 2.91222 2.92944 2.93907 2.94520 2.94760 2.97347 2.98934 2.99165 2.99380 2.99754 3.00242 3.02806 3.03935 3.04897 3.06869 3.07801 3.13299 3.15173 3.15306 3.15821 3.16275 3.18065 3.18949 3.19830 3.21972 3.23351 3.39127 3.52290 3.53207 3.54874 3.55407 3.56345 3.57675 3.60197 3.63928 3.68734 3.72087 3.73548 3.74524 3.75387 3.75432 3.76962 3.78833 3.80952 3.82703 4.79458 4.82910 4.85059 4.86605 4.87019 4.88459 4.89520 4.90629 5.06891 5.20095 5.21988 5.23065 5.25407 5.28019 5.30726 5.33536 5.36312 5.48135 5.49027 5.49627 5.50519 5.52183 5.53790 5.54618 5.55847 5.58141 5.62312 49.71992 49.74273 49.76033 49.76561 49.77741 49.78571 49.79166 49.81820 49.83390 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 -0.706464 0.345617 0.365799 0.444702 0.311958 0.336445 -0.702025 0.359780 -0.527597 0.399808 0.350844 0.443544 -0.623849 0.309026 -0.893687 0.375606 -0.604674 0.330993 -0.772772 0.357641 0.418619 -0.713240 0.369884 0.348334 -0.574513 0.337816 0.340737 0.571669 1.00000 -0.3158 1.2935 1.3361 1.8863 2.6797 -33.8419 -58.7611 -0.7712 3.2116 2.3061 32.6541 -3.8674 -28.7867 -0.7712 3.2116 2.3061 -127.9024 14.3122 14.3840 26.3575 -14.9993 11.6709 -3.6060 15.0655 13.5834 9.9953 -94.9970 -388.4657 -641.4801 79.3477 -42.1408 -62.8493 -27.3417 32.0491 43.4073 -347.7799 -279.1601 -183.9564 24.5983 44.3185 18.8454 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-182 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF3 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6635277 RMSD=1.501e-09 Dipole=-0.1919862,-0.6509584,-0.3002188 Quadrupole=19.1892247,-14.1028925,-5.0863322,-12.1357206,-3.3314901,9.0532337 PG=C01 [X(H19O9)] 0 -2.4035224635 -1.0651566206 -0.6949008804 0 -3.1896782995 -1.5788756675 -0.913144639 0 -2.7076796587 -0.2184668925 -0.305827403 0 1.5090083889 0.6036091316 0.3688105872 0 4.9583747555 -1.3488157331 -0.8743056514 0 -1.1974494231 -1.6977733158 0.7111623322 0 -2.6275484264 1.4302492559 0.5225439559 0 -2.1286916164 1.3242590032 1.3599339399 0 1.1680735812 1.5030128373 0.7123476603 0 0.5773975951 1.3237335884 1.5009437816 0 -3.4224471529 1.9372316236 0.7256407313 0 0.5341131314 1.8709462322 -0.0516582483 0 4.154767411 -1.8345024756 -0.6592335393 0 4.4281816145 -2.7250381215 -0.4139054612 0 1.6893146793 -0.7982699114 -0.2911849026 0 1.2151811223 -0.8007066556 -1.1457362226 0 -0.5024073026 -1.5975416487 1.3835304029 0 0.3389447631 -1.6289482135 0.8976283193 0 -0.7023364956 0.7778523383 2.424666167 0 -0.7016778613 0.8650145185 3.3851757086 0 -0.6644652537 -0.1987647532 2.1926451795 0 -0.2489217651 -0.3804488042 -2.2747196549 0 -1.0703655798 -0.7579104569 -1.8922068176 0 -0.2387672198 -0.6081599055 -3.2115811965 0 -0.4236206923 2.1575188494 -1.0877714856 0 -1.3179635122 2.1280042302 -0.6992464977 0 -0.3887409152 1.4298762022 -1.739181763 0 2.5902849013 -1.1729408111 -0.4292159559 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4035,-1.0652,-.6949;-3.1897,-1.5789,-.9131;-2.7077,-.2185,-.3058;1.509,.6036,.3688;4.9584,-1.3488,-.8743;-1.1974,-1.6978,.7112;-2.6275,1.4302,.5225;-2.1287,1.3243,1.3599;1.1681,1.503,.7123;.5774,1.3237,1.5009;-3.4224,1.9372,.7256;.5341,1.8709,-.0517;4.1548,-1.8345,-.6592;4.4282,-2.725,-.4139;1.6893,-.7983,-.2912;1.2152,-.8007,-1.1457;-.5024,-1.5975,1.3835;.3389,-1.6289,.8976;-.7023,.7779,2.4247;-.7017,.865,3.3852;-.6645,-.1988,2.1926;-.2489,-.3804,-2.2747;-1.0704,-.7579,-1.8922;-.2388,-.6082,-3.2116;-.4236,2.1575,-1.0878;-1.318,2.128,-.6992;-.3887,1.4299,-1.7392;2.5903,-1.1729,-.4292; 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/ CONF3 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 45 622.8626508092 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) -0.0270120800 0.000000 0.964147 0.000000 0.980190 1.565844 0.000000 4.384536 5.337069 4.348724 0.000000 7.369544 8.151393 7.769765 4.153965 0.000000 1.957506 2.573225 2.345935 3.569101 6.366290 0.000000 2.785572 3.381128 1.846858 4.221146 8.198818 3.444602 0.000000 3.163414 3.836766 2.343073 3.838557 7.897067 3.228126 0.980466 0.000000 4.618673 5.579450 4.361380 1.021362 5.001678 3.980042 3.801061 3.364518 0.000000 4.406179 5.333275 4.053953 1.633464 5.654847 3.592122 3.352654 2.709761 1.001460 0.000000 3.474260 3.886233 2.494365 5.121048 9.143091 4.261934 0.964439 1.565844 4.611031 4.120222 0.000000 4.202876 5.148791 3.865161 1.653287 5.533327 4.039302 3.243459 3.063003 1.058766 1.646781 4.032736 0.000000 6.603358 7.353278 7.059012 3.741832 0.963292 5.526564 7.619384 7.316876 4.684078 5.238167 8.576598 5.216190 0.000000 7.036075 7.719762 7.564066 4.496010 1.545012 5.828274 8.241764 7.907964 5.456479 5.906584 9.201505 6.034738 0.963325 0.000000 4.121351 4.980035 4.435081 1.559926 3.365989 3.185469 4.925826 4.669957 2.564112 2.991819 5.886171 2.918318 2.699573 3.350953 0.000000 3.656255 4.479111 4.053799 2.086214 3.792835 3.173891 4.746250 4.687787 2.960037 3.453249 5.701399 2.966242 3.153821 3.816019 0.977275 0.000000 2.866627 3.535037 3.101452 3.149685 5.914375 0.972218 3.798031 3.343991 3.585308 3.116667 4.631854 3.894169 5.091003 5.367749 2.871785 3.159469 0.000000 3.221046 3.966432 3.566467 2.575463 4.955538 1.549198 4.277787 3.876131 3.245145 3.023108 5.186067 3.631597 4.126327 4.432087 1.981616 2.372575 0.972091 0.000000 4.002801 4.783515 3.531239 3.024392 6.888366 3.051222 2.783906 1.861909 2.637485 1.670021 3.410257 2.975877 6.318726 6.830077 3.947151 4.349310 2.601237 3.034600 0.000000 4.823781 5.535188 4.338373 3.748856 7.421619 3.736846 3.496159 2.519698 3.323706 2.323099 3.952893 3.788259 6.872387 7.323725 4.690308 5.194048 3.179697 3.672960 0.964456 0.000000 3.480356 4.234069 3.227612 2.948587 6.507314 2.173911 3.049036 2.270896 2.906119 2.082949 3.784316 3.279816 5.833854 6.253896 3.474061 3.878169 1.624040 2.174701 1.004514 1.598481 0.000000 2.758071 3.455165 3.154087 3.323694 5.478579 3.398609 4.094042 4.432863 3.804980 4.224059 4.944195 3.259436 4.910860 5.552929 2.804594 1.896000 3.863724 3.459498 4.861221 5.812967 4.490327 0.000000 1.818034 2.474678 2.342733 3.690407 6.142557 2.770744 3.611632 4.003986 4.111701 4.308345 4.432742 3.587877 5.475517 6.024034 3.190726 2.404740 3.428996 3.244695 4.596673 5.533587 4.142875 0.981613 0.000000 3.350924 3.864321 3.832857 4.164410 5.746452 4.182612 4.879045 5.310820 4.672630 5.158123 5.667147 4.090040 5.227001 5.838542 3.504619 2.533526 4.707806 4.273332 5.822646 6.775082 5.436404 0.964191 1.566758 0.000000 3.802630 4.652119 3.387281 2.875991 6.426961 4.324147 2.824772 3.097233 2.490441 2.898048 3.511403 1.439760 6.089459 6.916173 3.719642 3.382326 4.496000 4.342885 3.783964 4.664241 4.046135 2.807249 3.092753 3.491950 0.000000 3.372645 4.158128 2.755361 3.384715 7.177140 4.079259 1.922146 2.354466 2.926362 3.013317 2.548637 1.978797 6.756763 7.526727 4.215841 3.897887 4.345433 4.405683 3.458430 4.319428 3.768813 3.149175 3.132565 3.868215 0.975537 0.000000 3.372693 4.192872 3.185752 2.954285 6.087757 4.054675 3.182399 3.555714 2.904999 3.382766 3.941590 1.973306 5.697888 6.497878 3.373373 2.810737 4.350806 4.103499 4.226240 5.164885 4.264711 1.893047 2.296615 2.518738 0.977249 1.559584 0.000000 5.002031 5.814374 5.384670 2.227585 2.415965 3.990344 5.908319 5.630791 3.238299 3.743076 6.867300 3.692647 1.714111 2.405640 0.985484 1.594638 3.609859 2.652733 4.774054 5.435059 4.291454 3.477790 3.963957 4.008001 4.539745 5.122847 4.167165 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:1.6596,1.6209,1.4189;2.1417,2.1886,2.0312;2.3244,1.1202,.9011;-1.0802,-.9409,-.8515;-5.1711,-.2621,-.6074;.5666,.1556,2.119;3.02,-.1139,-.2838;2.6712,-.9972,-.0403;-.3699,-1.4036,-1.4211;.2355,-1.9077,-.8027;3.9699,-.2094,-.4204;.2137,-.6202,-1.8293;-4.5875,-.0947,.1405;-5.1313,-.1552,.9334;-1.8898,-.004,.0973;-1.6076,.9176,-.064;.0892,-.6894,2.0622;-.7716,-.4778,1.6631;1.3516,-2.2365,.3952;1.5503,-3.1418,.6619;.9068,-1.7675,1.1641;-.3127,2.2612,-.3997;.3571,2.2506,.3179;-.5703,3.1802,-.5368;1.0137,.5285,-2.1658;1.8827,.4383,-1.7317;.5935,1.3152,-1.7662;-2.8748,-.035,.1083; 0.9489664 0.5147376 0.4897177 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= 2.22D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.663527656790 -688.663527657 1 6.864359763723e+02 -2.860884633017e+03 8.629494902588e+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. PT1621.700S Tue Aug 1 12:25:24 2023 -19.31898 -19.28796 -19.28440 -19.28344 -19.28317 -19.27431 -19.27408 -19.27340 -19.25452 -1.22718 -1.18261 -1.17541 -1.17024 -1.16753 -1.16617 -1.15909 -1.15362 -1.13988 -0.72593 -0.71386 -0.70673 -0.70080 -0.69571 -0.69031 -0.68805 -0.68379 -0.68291 -0.66677 -0.59788 -0.57617 -0.57199 -0.56119 -0.55408 -0.54811 -0.53499 -0.52777 -0.51234 -0.48825 -0.48518 -0.48226 -0.47729 -0.47495 -0.46890 -0.46580 -0.45212 -0.13924 -0.10882 -0.10108 -0.08630 -0.08093 -0.05446 -0.04851 -0.02914 -0.02450 -0.02173 -0.01450 -0.01268 -0.00413 0.00898 0.01420 0.02105 0.02972 0.03310 0.03795 0.04198 0.04567 0.05116 0.06257 0.07101 0.08119 0.08628 0.09215 0.09722 0.09858 0.10076 0.10519 0.11169 0.11256 0.11584 0.11760 0.11901 0.12330 0.13491 0.14429 0.14714 0.15440 0.15975 0.17315 0.18379 0.18808 0.21326 0.22795 0.24467 0.27519 0.28677 0.29871 0.30738 0.32718 0.34957 0.36354 0.36943 0.37228 0.38080 0.39329 0.39622 0.40536 0.41125 0.42933 0.43172 0.44160 0.45121 0.45444 0.46673 0.49162 0.50549 0.53528 0.54394 0.55461 0.59075 0.75506 0.76309 0.77476 0.79289 0.80354 0.80723 0.82334 0.82551 0.83385 0.83889 0.85202 0.85942 0.88111 0.88297 0.89389 0.89929 0.91084 0.91194 0.92891 0.93247 0.94666 0.95322 0.95604 0.96506 0.97092 0.98741 1.02488 1.05902 1.10076 1.11386 1.11670 1.12003 1.13091 1.14760 1.15806 1.16183 1.17615 1.20332 1.20891 1.22048 1.24033 1.25677 1.26964 1.27871 1.30563 1.32661 1.32984 1.34063 1.35856 1.38272 1.38597 1.39945 1.41308 1.43393 1.44400 1.45508 1.46050 1.46789 1.48503 1.49392 1.53498 1.55632 1.57064 1.57407 1.58586 1.60667 1.63223 1.63750 1.66759 1.66918 1.68696 1.73227 1.76929 1.84404 1.88312 1.88704 1.90146 1.90478 1.94777 2.02121 2.03323 2.04325 2.06130 2.08758 2.10503 2.12867 2.13832 2.16479 2.18167 2.20589 2.23260 2.23920 2.25729 2.29072 2.37617 2.38064 2.39308 2.42262 2.43047 2.46672 2.48702 2.49577 2.50927 2.52937 2.58907 2.62729 2.63970 2.64545 2.66630 2.71043 2.71106 2.79638 2.91222 2.92944 2.93907 2.94520 2.94760 2.97347 2.98934 2.99165 2.99380 2.99754 3.00242 3.02806 3.03935 3.04897 3.06869 3.07801 3.13299 3.15173 3.15306 3.15821 3.16275 3.18065 3.18949 3.19830 3.21972 3.23351 3.39127 3.52290 3.53207 3.54874 3.55407 3.56345 3.57675 3.60197 3.63928 3.68734 3.72087 3.73548 3.74524 3.75387 3.75432 3.76962 3.78833 3.80952 3.82703 4.79458 4.82910 4.85059 4.86605 4.87019 4.88459 4.89520 4.90629 5.06891 5.20095 5.21988 5.23065 5.25407 5.28019 5.30726 5.33536 5.36312 5.48135 5.49027 5.49627 5.50519 5.52183 5.53790 5.54618 5.55847 5.58141 5.62312 49.71992 49.74273 49.76033 49.76561 49.77741 49.78571 49.79166 49.81820 49.83390 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 -0.706464 0.345617 0.365799 0.444702 0.311958 0.336445 -0.702025 0.359780 -0.527597 0.399808 0.350844 0.443544 -0.623849 0.309026 -0.893687 0.375606 -0.604674 0.330993 -0.772772 0.357641 0.418619 -0.713240 0.369884 0.348334 -0.574513 0.337816 0.340737 0.571669 1.00000 -0.3158 1.2935 1.3361 1.8863 2.6797 -33.8419 -58.7611 -0.7712 3.2116 2.3061 32.6541 -3.8674 -28.7867 -0.7712 3.2116 2.3061 -127.9024 14.3122 14.3840 26.3575 -14.9993 11.6709 -3.6060 15.0655 13.5834 9.9953 -94.9970 -388.4657 -641.4801 79.3477 -42.1408 -62.8493 -27.3417 32.0491 43.4073 -347.7799 -279.1601 -183.9564 24.5983 44.3185 18.8454 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-182 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF3 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6635277 RMSD=1.501e-09 Dipole=-0.1919862,-0.6509584,-0.3002188 Quadrupole=19.1892247,-14.1028925,-5.0863322,-12.1357206,-3.3314901,9.0532337 PG=C01 [X(H19O9)] 0 -2.4035224635 -1.0651566206 -0.6949008804 0 -3.1896782995 -1.5788756675 -0.913144639 0 -2.7076796587 -0.2184668925 -0.305827403 0 1.5090083889 0.6036091316 0.3688105872 0 4.9583747555 -1.3488157331 -0.8743056514 0 -1.1974494231 -1.6977733158 0.7111623322 0 -2.6275484264 1.4302492559 0.5225439559 0 -2.1286916164 1.3242590032 1.3599339399 0 1.1680735812 1.5030128373 0.7123476603 0 0.5773975951 1.3237335884 1.5009437816 0 -3.4224471529 1.9372316236 0.7256407313 0 0.5341131314 1.8709462322 -0.0516582483 0 4.154767411 -1.8345024756 -0.6592335393 0 4.4281816145 -2.7250381215 -0.4139054612 0 1.6893146793 -0.7982699114 -0.2911849026 0 1.2151811223 -0.8007066556 -1.1457362226 0 -0.5024073026 -1.5975416487 1.3835304029 0 0.3389447631 -1.6289482135 0.8976283193 0 -0.7023364956 0.7778523383 2.424666167 0 -0.7016778613 0.8650145185 3.3851757086 0 -0.6644652537 -0.1987647532 2.1926451795 0 -0.2489217651 -0.3804488042 -2.2747196549 0 -1.0703655798 -0.7579104569 -1.8922068176 0 -0.2387672198 -0.6081599055 -3.2115811965 0 -0.4236206923 2.1575188494 -1.0877714856 0 -1.3179635122 2.1280042302 -0.6992464977 0 -0.3887409152 1.4298762022 -1.739181763 0 2.5902849013 -1.1729408111 -0.4292159559 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4035,-1.0652,-.6949;-3.1897,-1.5789,-.9131;-2.7077,-.2185,-.3058;1.509,.6036,.3688;4.9584,-1.3488,-.8743;-1.1974,-1.6978,.7112;-2.6275,1.4302,.5225;-2.1287,1.3243,1.3599;1.1681,1.503,.7123;.5774,1.3237,1.5009;-3.4224,1.9372,.7256;.5341,1.8709,-.0517;4.1548,-1.8345,-.6592;4.4282,-2.725,-.4139;1.6893,-.7983,-.2912;1.2152,-.8007,-1.1457;-.5024,-1.5975,1.3835;.3389,-1.6289,.8976;-.7023,.7779,2.4247;-.7017,.865,3.3852;-.6645,-.1988,2.1926;-.2489,-.3804,-2.2747;-1.0704,-.7579,-1.8922;-.2388,-.6082,-3.2116;-.4236,2.1575,-1.0878;-1.318,2.128,-.6992;-.3887,1.4299,-1.7392;2.5903,-1.1729,-.4292; 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/ CONF3 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 45 622.8626508092 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) -0.0270120800 0.000000 0.964147 0.000000 0.980190 1.565844 0.000000 4.384536 5.337069 4.348724 0.000000 7.369544 8.151393 7.769765 4.153965 0.000000 1.957506 2.573225 2.345935 3.569101 6.366290 0.000000 2.785572 3.381128 1.846858 4.221146 8.198818 3.444602 0.000000 3.163414 3.836766 2.343073 3.838557 7.897067 3.228126 0.980466 0.000000 4.618673 5.579450 4.361380 1.021362 5.001678 3.980042 3.801061 3.364518 0.000000 4.406179 5.333275 4.053953 1.633464 5.654847 3.592122 3.352654 2.709761 1.001460 0.000000 3.474260 3.886233 2.494365 5.121048 9.143091 4.261934 0.964439 1.565844 4.611031 4.120222 0.000000 4.202876 5.148791 3.865161 1.653287 5.533327 4.039302 3.243459 3.063003 1.058766 1.646781 4.032736 0.000000 6.603358 7.353278 7.059012 3.741832 0.963292 5.526564 7.619384 7.316876 4.684078 5.238167 8.576598 5.216190 0.000000 7.036075 7.719762 7.564066 4.496010 1.545012 5.828274 8.241764 7.907964 5.456479 5.906584 9.201505 6.034738 0.963325 0.000000 4.121351 4.980035 4.435081 1.559926 3.365989 3.185469 4.925826 4.669957 2.564112 2.991819 5.886171 2.918318 2.699573 3.350953 0.000000 3.656255 4.479111 4.053799 2.086214 3.792835 3.173891 4.746250 4.687787 2.960037 3.453249 5.701399 2.966242 3.153821 3.816019 0.977275 0.000000 2.866627 3.535037 3.101452 3.149685 5.914375 0.972218 3.798031 3.343991 3.585308 3.116667 4.631854 3.894169 5.091003 5.367749 2.871785 3.159469 0.000000 3.221046 3.966432 3.566467 2.575463 4.955538 1.549198 4.277787 3.876131 3.245145 3.023108 5.186067 3.631597 4.126327 4.432087 1.981616 2.372575 0.972091 0.000000 4.002801 4.783515 3.531239 3.024392 6.888366 3.051222 2.783906 1.861909 2.637485 1.670021 3.410257 2.975877 6.318726 6.830077 3.947151 4.349310 2.601237 3.034600 0.000000 4.823781 5.535188 4.338373 3.748856 7.421619 3.736846 3.496159 2.519698 3.323706 2.323099 3.952893 3.788259 6.872387 7.323725 4.690308 5.194048 3.179697 3.672960 0.964456 0.000000 3.480356 4.234069 3.227612 2.948587 6.507314 2.173911 3.049036 2.270896 2.906119 2.082949 3.784316 3.279816 5.833854 6.253896 3.474061 3.878169 1.624040 2.174701 1.004514 1.598481 0.000000 2.758071 3.455165 3.154087 3.323694 5.478579 3.398609 4.094042 4.432863 3.804980 4.224059 4.944195 3.259436 4.910860 5.552929 2.804594 1.896000 3.863724 3.459498 4.861221 5.812967 4.490327 0.000000 1.818034 2.474678 2.342733 3.690407 6.142557 2.770744 3.611632 4.003986 4.111701 4.308345 4.432742 3.587877 5.475517 6.024034 3.190726 2.404740 3.428996 3.244695 4.596673 5.533587 4.142875 0.981613 0.000000 3.350924 3.864321 3.832857 4.164410 5.746452 4.182612 4.879045 5.310820 4.672630 5.158123 5.667147 4.090040 5.227001 5.838542 3.504619 2.533526 4.707806 4.273332 5.822646 6.775082 5.436404 0.964191 1.566758 0.000000 3.802630 4.652119 3.387281 2.875991 6.426961 4.324147 2.824772 3.097233 2.490441 2.898048 3.511403 1.439760 6.089459 6.916173 3.719642 3.382326 4.496000 4.342885 3.783964 4.664241 4.046135 2.807249 3.092753 3.491950 0.000000 3.372645 4.158128 2.755361 3.384715 7.177140 4.079259 1.922146 2.354466 2.926362 3.013317 2.548637 1.978797 6.756763 7.526727 4.215841 3.897887 4.345433 4.405683 3.458430 4.319428 3.768813 3.149175 3.132565 3.868215 0.975537 0.000000 3.372693 4.192872 3.185752 2.954285 6.087757 4.054675 3.182399 3.555714 2.904999 3.382766 3.941590 1.973306 5.697888 6.497878 3.373373 2.810737 4.350806 4.103499 4.226240 5.164885 4.264711 1.893047 2.296615 2.518738 0.977249 1.559584 0.000000 5.002031 5.814374 5.384670 2.227585 2.415965 3.990344 5.908319 5.630791 3.238299 3.743076 6.867300 3.692647 1.714111 2.405640 0.985484 1.594638 3.609859 2.652733 4.774054 5.435059 4.291454 3.477790 3.963957 4.008001 4.539745 5.122847 4.167165 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:1.6596,1.6209,1.4189;2.1417,2.1886,2.0312;2.3244,1.1202,.9011;-1.0802,-.9409,-.8515;-5.1711,-.2621,-.6074;.5666,.1556,2.119;3.02,-.1139,-.2838;2.6712,-.9972,-.0403;-.3699,-1.4036,-1.4211;.2355,-1.9077,-.8027;3.9699,-.2094,-.4204;.2137,-.6202,-1.8293;-4.5875,-.0947,.1405;-5.1313,-.1552,.9334;-1.8898,-.004,.0973;-1.6076,.9176,-.064;.0892,-.6894,2.0622;-.7716,-.4778,1.6631;1.3516,-2.2365,.3952;1.5503,-3.1418,.6619;.9068,-1.7675,1.1641;-.3127,2.2612,-.3997;.3571,2.2506,.3179;-.5703,3.1802,-.5368;1.0137,.5285,-2.1658;1.8827,.4383,-1.7317;.5935,1.3152,-1.7662;-2.8748,-.035,.1083; 0.9489664 0.5147376 0.4897177 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= 1.38D-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= 570 569 569 570 570 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.671122726049 -688.690115635091 -0.018992909042 -688.690218037681 -0.000102402590 -688.690281031964 -0.000062994283 -688.690291734764 -0.000010702800 -688.690292097745 -0.000000362981 -688.690292147702 -0.000000049956 -688.690292152216 -0.000000004514 -688.690292152261 -0.000000000045 -688.690292152 9 6.863667596792e+02 -2.860957370063e+03 8.630646795025e+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. PT1338.900S Tue Aug 1 12:28:12 2023 -19.31873 -19.28644 -19.28272 -19.28212 -19.28180 -19.27434 -19.27377 -19.27282 -19.25452 -1.22564 -1.18040 -1.17337 -1.16866 -1.16574 -1.16422 -1.15743 -1.15218 -1.13841 -0.72437 -0.71257 -0.70445 -0.69866 -0.69380 -0.68854 -0.68604 -0.68222 -0.68152 -0.66548 -0.59740 -0.57547 -0.57129 -0.56097 -0.55355 -0.54735 -0.53531 -0.52737 -0.51238 -0.48742 -0.48428 -0.48143 -0.47642 -0.47469 -0.46973 -0.46643 -0.45263 -0.13933 -0.10934 -0.10154 -0.08669 -0.08120 -0.05519 -0.04922 -0.03002 -0.02459 -0.02228 -0.01512 -0.01275 -0.00416 0.00843 0.01349 0.01959 0.02914 0.03115 0.03595 0.04088 0.04422 0.04949 0.06161 0.06920 0.07837 0.08288 0.08946 0.09343 0.09615 0.09746 0.10321 0.10971 0.11058 0.11352 0.11487 0.11688 0.12135 0.13094 0.13978 0.14477 0.15109 0.15554 0.17100 0.17789 0.17916 0.19949 0.21617 0.22989 0.24662 0.26170 0.27441 0.28502 0.31660 0.31780 0.33338 0.33745 0.34714 0.35419 0.35687 0.36362 0.36746 0.37303 0.37720 0.37990 0.39871 0.40229 0.40896 0.42447 0.42818 0.44309 0.46486 0.47363 0.48294 0.48972 0.49445 0.49711 0.50897 0.51046 0.52457 0.52932 0.53947 0.55043 0.56025 0.56550 0.56867 0.58351 0.60939 0.61914 0.63418 0.64496 0.65679 0.66875 0.68963 0.69536 0.70149 0.70575 0.71237 0.71475 0.72655 0.73628 0.75098 0.75437 0.76451 0.77035 0.77528 0.78194 0.79107 0.79266 0.80016 0.80466 0.81165 0.81421 0.81951 0.83115 0.84093 0.84493 0.85159 0.86060 0.86177 0.87445 0.88351 0.89344 0.90062 0.91026 0.91221 0.92774 0.93887 0.95169 0.95300 0.96180 0.97417 0.98308 0.99559 0.99861 1.00672 1.02056 1.02655 1.03574 1.04149 1.04636 1.05888 1.06214 1.06608 1.08225 1.08626 1.09936 1.10732 1.11750 1.12906 1.13813 1.14504 1.15590 1.17683 1.18517 1.20760 1.21551 1.22470 1.23391 1.24252 1.25905 1.26429 1.27785 1.28413 1.29776 1.30229 1.32215 1.33330 1.34987 1.35555 1.36324 1.36857 1.37332 1.38282 1.40126 1.41229 1.42096 1.42795 1.43755 1.46869 1.48639 1.50902 1.51270 1.52537 1.54389 1.56479 1.57017 1.58691 1.61513 1.63679 1.64200 1.66601 1.68961 1.70265 1.71333 1.76528 1.78360 1.81163 1.84441 1.85574 1.87279 1.90248 1.93377 1.96094 2.02129 2.03458 2.04628 2.05883 2.09793 2.10266 2.12554 2.15540 2.16368 2.54291 2.56030 2.57016 2.57379 2.59686 2.60393 2.62415 2.64633 2.65213 2.66368 2.68804 2.71083 2.76053 2.80923 2.82069 2.84198 2.85656 2.87916 2.90856 2.92341 2.96652 2.97560 3.02739 3.04237 3.04541 3.07362 3.08652 3.09432 3.10397 3.12378 3.12835 3.14996 3.16418 3.17014 3.17534 3.18847 3.20122 3.21764 3.22713 3.23659 3.25288 3.26213 3.27091 3.27543 3.28728 3.29005 3.29363 3.30643 3.31390 3.32615 3.33545 3.33671 3.35341 3.35764 3.36246 3.37304 3.37896 3.38370 3.39521 3.41353 3.42452 3.43648 3.45797 3.46439 3.56047 3.63019 3.66231 3.69311 3.71147 3.71735 3.74326 3.75609 3.76756 3.82844 3.85858 3.87027 3.87989 3.89912 3.91704 3.92406 3.94114 3.95536 3.96698 3.98979 4.00532 4.03025 4.04692 4.05625 4.07653 4.09128 4.09712 4.14349 4.16206 4.17562 4.19306 4.19844 4.22820 4.24145 4.25672 4.26495 4.28687 4.31250 4.44271 4.46872 4.47302 4.49752 4.49973 4.50611 4.55492 4.58193 4.58254 4.64990 4.65468 4.67433 4.68954 4.69554 4.70693 4.72445 4.74202 4.75309 4.76041 4.86214 4.89051 4.94721 4.97381 4.98630 4.99191 4.99600 5.01610 5.02482 5.03361 5.05318 5.06615 5.06742 5.08202 5.09099 5.09939 5.10322 5.10893 5.11776 5.13464 5.16024 5.16169 5.16976 5.17481 5.18771 5.19291 5.20573 5.21683 5.22317 5.23101 5.24263 5.24978 5.25826 5.27931 5.29151 5.31732 5.32135 5.32348 5.33525 5.36719 5.37401 5.38910 5.39086 5.40809 5.41721 5.42080 5.43228 5.44091 5.44550 5.45275 5.45899 5.47175 5.47784 5.50766 5.51505 5.52092 5.53238 5.56838 5.57569 5.60099 5.60927 5.62157 5.62817 5.63036 5.63603 5.64032 5.64392 5.65952 5.71213 5.74031 5.76719 6.55790 6.64056 6.76245 6.80840 6.82643 6.82685 6.83192 6.84911 6.85758 6.87012 6.87841 6.88297 6.89427 6.91302 6.91972 6.93438 6.96295 6.98477 7.03710 14.19262 14.20762 14.21339 14.21607 14.22244 14.22771 14.23558 14.24169 14.25699 14.25760 14.27197 14.27668 14.28128 14.28348 14.29048 14.29748 14.31179 14.31446 14.31931 14.33293 14.33548 14.34063 14.34600 14.35322 14.36608 14.37469 14.38055 14.52707 14.53200 14.53316 14.53781 14.54399 14.54851 14.56652 14.57415 14.69943 14.76459 14.86732 14.89276 14.90084 14.90612 14.91050 14.91606 14.95173 14.95561 49.83904 49.84523 49.86853 49.88164 49.90375 49.90737 49.93985 49.94467 49.96629 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 -0.658881 0.297606 0.373706 0.515611 0.252806 0.314545 -0.652551 0.364753 -0.662900 0.421966 0.305664 0.562628 -0.501380 0.250185 -0.847051 0.369021 -0.609642 0.309211 -0.773524 0.307730 0.484858 -0.671703 0.385165 0.302877 -0.608850 0.315474 0.329651 0.523026 1.00000 -0.3410 1.1696 1.1817 1.6973 1.6576 -33.8222 -57.5130 -0.8138 3.0612 2.2481 31.5502 -3.9297 -27.6205 -0.8138 3.0612 2.2481 -123.6124 13.2590 13.0785 25.7640 -14.3819 10.9280 -3.3212 14.2496 13.0551 9.7883 -133.8615 -390.1423 -628.2928 76.4622 -42.3124 -63.2096 -26.2969 30.6257 41.6812 -347.9380 -278.8144 -181.8246 24.2327 44.4242 19.3998 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-182 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF3 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6902922 RMSD=9.006e-09 Dipole=-0.1506124,-0.5876976,-0.2789603 Quadrupole=18.500296,-13.4860954,-5.0142006,-11.7221753,-3.2980356,8.6970528 PG=C01 [X(H19O9)] 0 -2.4035224635 -1.0651566206 -0.6949008804 0 -3.1896782995 -1.5788756675 -0.913144639 0 -2.7076796587 -0.2184668925 -0.305827403 0 1.5090083889 0.6036091316 0.3688105872 0 4.9583747555 -1.3488157331 -0.8743056514 0 -1.1974494231 -1.6977733158 0.7111623322 0 -2.6275484264 1.4302492559 0.5225439559 0 -2.1286916164 1.3242590032 1.3599339399 0 1.1680735812 1.5030128373 0.7123476603 0 0.5773975951 1.3237335884 1.5009437816 0 -3.4224471529 1.9372316236 0.7256407313 0 0.5341131314 1.8709462322 -0.0516582483 0 4.154767411 -1.8345024756 -0.6592335393 0 4.4281816145 -2.7250381215 -0.4139054612 0 1.6893146793 -0.7982699114 -0.2911849026 0 1.2151811223 -0.8007066556 -1.1457362226 0 -0.5024073026 -1.5975416487 1.3835304029 0 0.3389447631 -1.6289482135 0.8976283193 0 -0.7023364956 0.7778523383 2.424666167 0 -0.7016778613 0.8650145185 3.3851757086 0 -0.6644652537 -0.1987647532 2.1926451795 0 -0.2489217651 -0.3804488042 -2.2747196549 0 -1.0703655798 -0.7579104569 -1.8922068176 0 -0.2387672198 -0.6081599055 -3.2115811965 0 -0.4236206923 2.1575188494 -1.0877714856 0 -1.3179635122 2.1280042302 -0.6992464977 0 -0.3887409152 1.4298762022 -1.739181763 0 2.5902849013 -1.1729408111 -0.4292159559