Gaussian 16 GINC-BELVIS8 LAMSABHI Optimization basicity/ CONF117 gas EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 45 45 312 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(H19O9)] C1[X(H19O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 143.9946 1 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2418,1.0576,1.9263;-1.943,.8969,2.5623;-1.6725,1.2026,1.0464;1.2956,1.5556,-.7035;-.0624,-3.2566,-.1123;-1.8864,-4.7667,-.0357;.4242,-1.0695,-2.6944;.4536,-1.6911,-1.9432;1.776,1.5218,.1797;1.513,.5981,.646;-.1908,-1.4279,-3.337;1.4013,2.2583,.7838;.6482,-2.6451,-.4143;1.4554,-3.1665,-.4499;.5807,3.1315,1.7255;-.1423,2.5544,2.0384;-1.2776,-4.2648,.5106;-1.1594,-4.77,1.3182;.9713,-.5101,1.2998;.831,-1.3003,.7389;.1084,-.2124,1.6453;-2.1284,1.4675,-.5355;-2.7148,2.2017,-.7287;-1.3698,1.5518,-1.1362;.3299,1.4209,-1.981;.5747,1.9877,-2.7186;.3553,.4772,-2.3153;1.0089,3.5135,2.4957; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228822/Gau-18316.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228822/" 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/ CONF117 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 5 6 7 7 7 8 9 9 10 12 13 13 15 15 17 19 19 22 22 24 25 25 2 3 16 21 22 9 25 13 17 17 8 11 27 13 10 12 19 15 14 20 16 28 18 20 21 23 24 25 26 27 0.9602 0.9903 1.8606 1.8748 1.6675 1.0059 1.6072 0.9849 1.6975 0.9597 0.9755 0.9589 1.594 1.8126 1.0676 1.0236 1.396 1.524 0.9617 1.781 0.9766 0.9604 0.9599 0.9791 0.976 0.9593 0.9713 1.9026 0.9618 1.0015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 16 8 8 11 4 4 10 5 5 5 8 8 14 12 12 16 1 5 5 6 10 10 20 1 3 3 23 4 4 4 24 24 26 1 1 1 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 16 17 17 17 19 19 19 21 22 22 22 25 25 25 25 25 25 3 16 21 16 21 21 11 27 27 10 12 12 8 14 20 14 20 20 16 28 28 15 6 18 18 20 21 21 19 23 24 24 24 26 27 26 27 27 107.178 121.7531 120.7885 101.1138 106.2166 97.3749 107.2863 115.8825 119.6257 107.1524 108.6107 105.9417 120.5302 106.2805 110.1418 110.1412 99.1922 110.3091 104.9533 118.9053 107.9481 153.3275 123.7676 122.2205 106.3716 115.3331 105.4634 108.8039 153.6925 118.6745 112.7714 106.6486 100.2574 114.0314 109.2085 121.8266 103.6344 107.029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 1 9 13 7 9 9 13 22 7 1 9 13 7 9 9 13 22 7 3 4 5 8 10 12 20 24 27 3 4 5 8 10 12 20 24 27 22 25 17 13 19 15 19 25 25 22 25 17 13 19 15 19 25 25 4 1 1 1 3 3 22 5 10 4 1 1 1 3 3 22 5 10 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 170.0833 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 170.5892 177.2201 174.5748 170.8942 167.3533 178.3532 167.8274 174.3253 179.9591 185.5907 182.6541 187.2491 181.802 176.467 185.6252 188.654 181.3615 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 D55 D56 D57 D58 D59 D60 2 2 16 16 21 21 2 3 21 2 3 16 11 11 11 27 27 27 8 8 8 11 11 11 4 4 10 10 4 4 12 12 10 10 10 12 12 12 8 8 14 14 20 20 5 5 8 8 14 14 12 28 10 20 3 3 3 23 23 23 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 15 15 19 19 22 22 22 22 22 22 22 22 22 22 22 22 16 16 16 21 21 21 13 13 13 13 13 13 25 25 25 25 25 25 15 15 15 15 19 19 19 19 25 25 25 25 25 25 17 17 17 17 17 17 19 19 19 19 19 19 16 16 21 21 25 25 25 25 25 25 23 24 23 24 23 24 15 15 15 19 19 19 5 14 20 5 14 20 4 24 26 4 24 26 16 28 16 28 20 21 20 21 24 26 27 24 26 27 6 18 6 18 6 18 10 21 10 21 10 21 1 1 1 1 4 26 27 4 26 27 60.5836 -175.5122 -68.8125 55.0917 -168.0102 -44.106 -178.2058 -59.8111 48.3933 -166.4944 71.4097 -32.4806 -24.7058 101.8011 -143.7955 112.778 -120.7151 -6.3118 38.5492 -66.2467 162.4778 168.8464 64.0505 -67.225 83.8347 -157.6561 -27.493 91.0162 38.9049 -79.2669 152.3869 34.2151 67.1179 -160.7628 -39.6573 -43.9674 88.1518 -150.7427 33.2997 179.5133 -94.5553 51.6584 146.9073 -66.879 -154.5522 -37.4078 -27.301 89.8435 87.3927 -155.4628 -18.8063 -146.5702 -0.6817 -124.9575 -14.6096 -141.2659 96.6492 117.5824 -9.0739 -131.1587 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 597.5661379708 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= 2.00D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 34 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00005 0.00056 0.00112 0.00162 0.00216 0.00262 0.00327 0.00359 0.00418 0.00534 0.00577 0.00741 0.00934 0.01086 0.01328 0.01393 0.01491 0.01648 0.01850 0.02015 0.02080 0.02792 0.02856 0.03046 0.03188 0.03351 0.03717 0.03972 0.04420 0.04737 0.04882 0.05100 0.05367 0.05690 0.05779 0.05885 0.06092 0.06597 0.06805 0.06870 0.07325 0.07469 0.07759 0.08379 0.08618 0.09027 0.09138 0.09467 0.09986 0.10672 0.10884 0.11681 0.12164 0.13041 0.15355 0.15613 0.15728 0.16060 0.18064 0.32939 0.39939 0.43807 0.45765 0.47602 0.49058 0.49480 0.50101 0.50719 0.51429 0.52060 0.54638 0.55104 0.55321 0.55467 0.55524 0.55587 0.55681 0.56366 -3.55336180e-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 A52 A53 A54 A55 A56 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 D55 D56 D57 D58 D59 D60 1.82038 1.86860 3.51048 3.53651 3.22758 1.89410 3.10773 1.86094 3.27480 1.82025 1.84762 1.81693 3.12809 3.44298 2.00168 1.92551 2.69260 2.91719 1.82309 3.41045 1.84944 1.81871 1.82030 1.85080 1.84721 1.81774 1.84135 3.56732 1.82219 1.88073 1.87423 2.11753 2.11737 1.78980 1.80686 1.71218 1.88444 2.16588 2.22926 1.86687 1.90637 1.84143 2.02004 1.84914 2.00919 1.99592 1.65079 1.93939 1.89192 2.20831 1.90445 2.63878 2.19907 2.20573 1.85953 2.08295 1.87919 1.91796 2.66132 2.21039 2.09086 1.87515 1.71893 2.04517 1.86706 2.08884 1.84976 1.87493 2.89124 2.97158 3.13456 3.00010 2.99091 2.89819 3.14753 2.93614 2.96988 3.09751 3.30035 3.14805 3.21905 3.19558 3.07517 3.32491 3.33687 3.19967 0.64197 -3.06620 -1.64658 0.92843 2.90602 -0.80216 -3.09331 -1.00604 0.84198 -2.86797 1.31379 -0.51998 -1.26056 0.94375 2.93785 1.98856 -2.09031 -0.09621 0.68665 -1.09029 2.90118 -2.34013 2.16611 -0.12561 1.50625 -2.51052 -0.42772 1.83869 0.76937 -1.40077 2.75958 0.58944 1.13396 -2.87303 -0.75175 -0.79320 1.48300 -2.67890 0.42585 -2.94898 -1.80985 1.09850 2.32550 -1.04933 -2.60974 -0.43702 -0.49709 1.67563 1.54402 -2.56645 -0.35185 -2.81599 -0.06363 -2.35820 -0.23255 -2.45588 1.66434 2.48989 0.26656 -1.89640 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 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 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 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 -0.00001 -0.00012 -0.00006 0.00000 -0.00004 0.00000 -0.00010 -0.00000 -0.00000 -0.00000 -0.00004 -0.00009 0.00005 -0.00004 -0.00007 0.00014 -0.00001 -0.00007 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00005 -0.00001 -0.00007 -0.00002 0.00007 -0.00001 0.00008 -0.00011 -0.00013 0.00005 0.00003 -0.00004 -0.00047 0.00011 0.00001 0.00031 0.00005 0.00000 0.00012 0.00002 0.00001 -0.00013 -0.00011 0.00001 0.00005 -0.00010 -0.00001 -0.00000 0.00006 -0.00003 0.00000 -0.00003 0.00002 0.00007 0.00005 0.00001 -0.00025 0.00007 0.00004 -0.00002 0.00004 -0.00005 -0.00001 -0.00003 -0.00007 0.00021 0.00015 -0.00001 -0.00001 0.00006 -0.00041 0.00002 -0.00006 -0.00010 0.00011 0.00010 0.00048 0.00031 0.00046 0.00029 0.00046 0.00028 -0.00019 -0.00014 -0.00007 0.00003 -0.00005 -0.00004 -0.00144 -0.00146 -0.00131 0.00028 0.00026 0.00041 -0.00077 -0.00076 -0.00055 0.00156 0.00157 0.00178 -0.00006 0.00012 -0.00010 0.00008 -0.00001 0.00007 0.00002 0.00010 -0.00005 0.00002 0.00020 -0.00004 0.00003 0.00021 0.00018 -0.00016 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1.84925 2.00926 1.99630 1.65086 1.93937 1.89213 2.20832 1.90446 2.63855 2.19897 2.20576 1.85956 2.08299 1.87911 1.91793 2.66141 2.21040 2.09088 1.87512 1.71901 2.04529 1.86700 2.08883 1.84956 1.87496 2.89116 2.97148 3.13442 2.99995 2.99093 2.89815 3.14736 2.93616 2.97021 3.09759 3.30025 3.14804 3.21874 3.19548 3.07508 3.32483 3.33688 3.19956 0.64232 -3.06595 -1.64614 0.92877 2.90641 -0.80186 -3.09377 -1.00654 0.84164 -2.86768 1.31395 -0.51980 -1.26198 0.94230 2.93653 1.98874 -2.09016 -0.09593 0.68603 -1.09101 2.90068 -2.33857 2.16758 -0.12392 1.50613 -2.51036 -0.42789 1.83880 0.76936 -1.40066 2.75960 0.58958 1.13405 -2.87284 -0.75145 -0.79307 1.48323 -2.67857 0.42611 -2.94890 -1.80980 1.09837 2.32545 -1.04956 -2.60912 -0.43661 -0.49714 1.67537 1.54442 -2.56625 -0.35146 -2.81583 -0.06387 -2.35839 -0.23277 -2.45633 1.66405 2.48962 0.26605 -1.89676 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.001735 0.000386 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.780251e-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 5 6 7 7 7 8 9 9 10 12 13 13 15 15 17 19 19 22 22 24 25 25 2 3 16 21 22 9 25 13 17 17 8 11 27 13 10 12 19 15 14 20 16 28 18 20 21 23 24 25 26 27 0.9633 0.9888 1.8577 1.8714 1.708 1.0023 1.6445 0.9848 1.7329 0.9632 0.9777 0.9615 1.6553 1.8219 1.0592 1.0189 1.4249 1.5437 0.9647 1.8047 0.9787 0.9624 0.9633 0.9794 0.9775 0.9619 0.9744 1.8877 0.9643 0.9952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 16 8 8 11 4 4 10 5 5 5 8 8 14 12 12 16 1 5 5 6 10 10 20 1 3 3 23 4 4 4 24 24 26 1 1 1 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 16 17 17 17 19 19 19 21 22 22 22 25 25 25 25 25 25 3 16 21 16 21 21 11 27 27 10 12 12 8 14 20 14 20 20 16 28 28 15 6 18 18 20 21 21 19 23 24 24 24 26 27 26 27 27 107.3854 121.3254 121.3163 102.5482 103.5252 98.1005 107.9704 124.0956 127.727 106.9637 109.2272 105.5062 115.7396 105.9481 115.1179 114.3576 94.5834 111.1188 108.3991 126.5269 109.1168 151.1908 125.9977 126.3791 106.5431 119.3445 107.6695 109.8912 152.4824 126.6462 119.7977 107.4381 98.4875 117.1794 106.9747 119.682 105.9833 107.4254 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 1 9 13 7 9 9 13 22 7 1 9 13 7 9 9 13 22 3 4 5 8 10 12 20 24 27 3 4 5 8 10 12 20 24 22 25 17 13 19 15 19 25 25 22 25 17 13 19 15 19 25 4 1 1 1 3 3 22 5 10 4 1 1 1 3 3 22 5 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 165.6556 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.2588 179.5968 171.8929 171.3668 166.054 180.3402 168.2286 170.1614 177.4743 189.0962 180.3699 184.4378 183.0934 176.1942 190.5036 191.1885 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 D55 D56 D57 D58 D59 2 2 16 16 21 21 2 3 21 2 3 16 11 11 11 27 27 27 8 8 8 11 11 11 4 4 10 10 4 4 12 12 10 10 10 12 12 12 8 8 14 14 20 20 5 5 8 8 14 14 12 28 10 20 3 3 3 23 23 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 15 15 19 19 22 22 22 22 22 22 22 22 22 22 22 16 16 16 21 21 21 13 13 13 13 13 13 25 25 25 25 25 25 15 15 15 15 19 19 19 19 25 25 25 25 25 25 17 17 17 17 17 17 19 19 19 19 19 19 16 16 21 21 25 25 25 25 25 23 24 23 24 23 24 15 15 15 19 19 19 5 14 20 5 14 20 4 24 26 4 24 26 16 28 16 28 20 21 20 21 24 26 27 24 26 27 6 18 6 18 6 18 10 21 10 21 10 21 1 1 1 1 4 26 27 4 26 36.782 -175.6806 -94.3422 53.1951 166.5025 -45.9601 -177.2334 -57.642 48.2421 -164.3227 75.2744 -29.7925 -72.2249 54.0731 168.3264 113.9362 -119.7658 -5.5125 39.3424 -62.4689 166.2251 -134.0797 124.1091 -7.197 86.3019 -143.8423 -24.5066 105.3493 44.0817 -80.2583 158.1123 33.7723 64.9709 -164.6128 -43.072 -45.4468 84.9696 -153.4896 24.3996 -168.964 -103.6969 62.9395 133.2415 -60.1221 -149.5269 -25.0396 -28.4809 96.0064 88.4661 -147.0466 -20.1595 -161.3444 -3.6458 -135.1149 -13.3241 -140.7115 95.3595 142.6605 15.273 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0239270850 0 0 0 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3.70478 3.72427 3.75272 3.76463 3.76674 3.78289 3.78772 3.78940 3.81415 3.81772 4.79774 4.82763 4.83220 4.84110 4.87266 4.88736 4.89788 4.91031 5.00099 5.18048 5.20878 5.22335 5.25986 5.26744 5.31520 5.33760 5.36778 5.48229 5.51471 5.53803 5.54116 5.54836 5.55726 5.57274 5.59092 5.60518 5.70858 49.71579 49.72316 49.74435 49.75558 49.76503 49.77855 49.78784 49.80445 49.82142 1-A. -3.2915 -1.1920 2.3406 4.2111 0.4423 -30.8220 -47.8760 3.8936 0.1924 2.2797 26.5276 -4.7368 -21.7907 3.8936 0.1924 2.2797 -149.6226 -0.6763 26.7008 0.4058 -71.1014 6.9522 5.1656 -1.2385 28.8856 7.5052 -773.2314 -590.2822 -453.9286 177.8721 -190.1362 55.8506 17.4035 82.1114 -0.3079 -189.1745 -247.6467 -207.1828 32.3784 -21.5711 -18.2432 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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2.347444 3.031583 3.128474 2.369017 3.733937 3.860318 4.478837 4.891223 4.963188 5.844092 6.672043 3.774619 3.637746 4.070074 3.232853 3.833845 2.364053 0.995241 1.579580 0.000000 3.421499 3.981687 3.841641 3.826560 7.611299 9.522525 6.983820 6.971681 3.256139 3.619384 7.901542 2.253411 7.023367 7.483545 0.962419 1.581458 8.810629 9.127784 4.336954 5.288687 4.065204 4.804309 5.377220 4.813420 5.081872 5.551117 5.805286 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:1.4891,-2.0799,.7376;1.4391,-2.942,1.1644;1.3937,-1.3945,1.4439;1.5513,1.3924,-.7537;-3.2875,-.5054,-.4406;-4.9758,-1.0508,1.2162;-1.5854,2.3475,.0795;-2.0502,1.5661,-.2801;1.7177,.7194,-1.4776;.9049,.0403,-1.4611;-2.2148,3.073,.1232;2.5396,.1663,-1.2391;-2.6496,.0009,-.9943;-3.0646,.0919,-1.8605;3.5325,-.8594,-.6516;3.0242,-1.5307,-.1529;-4.4012,-1.4096,.5315;-4.6944,-2.3135,.3733;-.0705,-.9821,-1.2786;-1.0065,-.7324,-1.1343;.236,-1.5581,-.5507;1.1867,.0543,2.3245;1.4745,.224,3.2265;1.176,.9085,1.8558;1.0128,2.2525,.5403;1.4104,3.1181,.6902;.0359,2.3918,.4105;4.2524,-1.2932,-1.1205; 0.8721309 0.4484655 0.3982721 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.09D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 -1.29498124e+00 -4.68986742e-01 9.20848061e-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 0.004208273 0.000343099 0.000044535 -0.002199285 -0.000619454 0.002445816 -0.001630983 -0.000185985 -0.000778840 0.000598378 0.000225194 0.000991792 -0.000744172 -0.001150711 0.000346089 -0.002956721 -0.001996156 -0.002207097 0.000969473 0.001897099 0.000892309 -0.000151739 -0.002604413 0.001893566 0.001128888 0.000953469 -0.000030953 0.000359852 0.002123107 -0.001170709 -0.001742636 -0.001865852 -0.002999272 0.000954699 -0.001417759 -0.001542257 0.000000803 0.003473299 -0.000508394 0.002642299 -0.002243053 -0.000367136 0.000523844 -0.000299450 -0.001407575 -0.002373235 -0.001359995 0.001485619 0.001771355 0.002816534 -0.001023811 0.000075837 -0.001904130 0.003603825 0.000814164 -0.000610251 0.000919469 -0.000568537 -0.001930787 -0.000268750 -0.002147614 0.000444705 0.000951366 0.000799345 -0.001979466 0.002079447 -0.002922860 0.002424463 -0.001266625 0.002807138 0.000594092 -0.003092450 -0.001698568 0.000237025 0.001745336 0.000342170 0.001869922 -0.002227789 0.000333027 0.000182445 -0.000889289 0.000806806 0.002583012 0.002381777 0.004208273 0.001712049 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.658540707323 -688.658541289034 -0.000000581711 -688.658541293204 -0.000000004170 -688.658541294245 -0.000000001041 -688.658541294837 -0.000000000592 -688.658541295 5 6.864523806137e+02 -2.799927718679e+03 8.330065350336e+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) PT23832.200S Tue Aug 1 12:49:12 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 -0.738085 0.327321 0.420167 0.406975 0.484920 0.308524 -0.680041 0.408686 -0.523780 0.421244 0.299819 0.432278 -0.777162 0.301959 -0.617002 0.352993 -0.610262 0.304975 -0.654714 0.425056 0.345597 -0.627188 0.294596 0.350817 -0.761603 0.321614 0.467596 0.314700 1.00000 -19.30400 -19.27704 -19.27479 -19.27307 -19.26487 -19.26264 -19.25871 -19.25566 -19.25214 -1.21245 -1.16936 -1.16615 -1.15870 -1.15733 -1.15098 -1.14197 -1.14023 -1.13491 -0.71623 -0.70296 -0.69137 -0.68780 -0.68473 -0.68384 -0.67788 -0.67337 -0.67108 -0.66656 -0.58294 -0.57470 -0.55963 -0.54640 -0.53555 -0.52476 -0.52152 -0.51339 -0.50354 -0.47819 -0.47057 -0.46546 -0.46525 -0.46141 -0.45664 -0.45042 -0.44579 -0.12745 -0.10788 -0.09223 -0.07852 -0.07077 -0.05712 -0.05322 -0.03403 -0.02130 -0.01963 -0.00932 -0.00078 0.00693 0.01196 0.01750 0.01881 0.02542 0.02945 0.03454 0.04512 0.05061 0.05535 0.06063 0.07088 0.07609 0.08466 0.09371 0.09861 0.10016 0.10188 0.10424 0.11510 0.12305 0.12650 0.13206 0.13617 0.14614 0.14864 0.15395 0.15920 0.16215 0.16954 0.17472 0.18200 0.18561 0.19032 0.20478 0.22572 0.23092 0.23874 0.25803 0.31133 0.32411 0.33196 0.33373 0.36645 0.37555 0.38115 0.39770 0.39941 0.40080 0.41941 0.42470 0.44071 0.44120 0.45242 0.46034 0.47710 0.48065 0.49576 0.50714 0.51531 0.52630 0.54034 0.76459 0.78141 0.78782 0.79916 0.81464 0.82850 0.84518 0.86637 0.87162 0.87354 0.88509 0.89219 0.90427 0.90807 0.91860 0.92356 0.92813 0.93386 0.94421 0.95520 0.96119 0.96511 0.96848 0.98175 0.99117 1.00329 1.02731 1.06832 1.10616 1.11693 1.11850 1.12510 1.14338 1.15008 1.15570 1.16830 1.17253 1.18849 1.21072 1.22566 1.24407 1.24668 1.27015 1.28288 1.28871 1.29654 1.30921 1.32350 1.34335 1.36241 1.36748 1.37337 1.38688 1.39789 1.41765 1.42852 1.44287 1.46249 1.47487 1.49150 1.50627 1.51961 1.52717 1.55837 1.56075 1.59179 1.61373 1.63690 1.67915 1.70352 1.71413 1.74592 1.79519 1.84217 1.88415 1.89017 1.89608 1.90649 1.91395 1.92321 1.94542 2.02870 2.07355 2.10963 2.12781 2.13714 2.15173 2.17447 2.20463 2.21258 2.22877 2.24440 2.25519 2.27208 2.33989 2.34204 2.35130 2.40304 2.42512 2.43982 2.44926 2.48987 2.53111 2.54886 2.55733 2.58986 2.60350 2.62820 2.63752 2.69653 2.71133 2.73260 2.93247 2.93867 2.94973 2.96348 2.96838 2.97791 2.99252 2.99790 3.00127 3.00226 3.01174 3.02068 3.02804 3.04385 3.07820 3.09107 3.14710 3.14834 3.15958 3.16981 3.17706 3.18474 3.19082 3.20613 3.22106 3.22925 3.44601 3.54891 3.55956 3.56545 3.58030 3.59345 3.60713 3.62343 3.63024 3.68736 3.72392 3.73744 3.75791 3.77244 3.77844 3.78666 3.79112 3.81002 3.81137 4.79324 4.81839 4.82643 4.83965 4.86488 4.88508 4.89898 4.90995 4.98407 5.16681 5.22797 5.23210 5.26505 5.27666 5.32521 5.33979 5.35374 5.48009 5.51412 5.52705 5.53114 5.54048 5.55299 5.55988 5.58898 5.59076 5.68106 49.71686 49.72314 49.74728 49.75484 49.76916 49.77425 49.78726 49.79899 49.81949 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 -0.720926 0.327454 0.410854 0.416204 0.484574 0.308608 -0.720408 0.415067 -0.541625 0.440838 0.320177 0.444478 -0.773804 0.300167 -0.636142 0.354059 -0.622374 0.309131 -0.689065 0.435101 0.356378 -0.665317 0.315268 0.362725 -0.748457 0.330027 0.460145 0.326860 1.00000 -1.24252037e+00 -2.13863148e-01 8.17308817e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1582 -0.5436 2.0774 3.8190 2.4115 -26.0113 -46.3322 1.7574 0.0960 -0.3743 25.7222 -2.7006 -23.0215 1.7574 0.0960 -0.3743 -137.2444 14.8331 35.0270 -10.0724 -68.2280 2.3410 2.5640 -2.4794 26.0439 16.2722 -781.8380 -471.4475 -393.1874 144.6838 -264.9161 11.8084 -6.7405 83.0716 3.4507 -183.8939 -277.1782 -215.0342 -3.7764 7.2767 -3.7352 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.6585413 9.467E-9 7.045E-6 -15.3617587,18.1187807,-2.757022,4.467361,-3.6023856,3.7777006 C01 [X(H19O9)] -0.9590641 -1.124527 -0.2705976 0.000005639 -0.000012214 0.000002133 -0.000001417 0.000002043 0.000001122 -0.000007101 0.000006446 -0.000002597 0.000002217 -0.000004809 0.000005620 -0.000013729 -0.000014262 -0.000005287 -0.000001011 -0.000001692 -0.000000255 -0.000000508 0.000003037 -0.000006475 -0.000004854 -0.000007770 0.000001381 0.000001007 -0.000002992 -0.000001454 -0.000004784 0.000004974 0.000005173 -0.000001185 -0.000001683 0.000001916 -0.000000954 0.000005395 -0.000001812 0.000011089 0.000012487 0.000000060 -0.000000280 -0.000003232 0.000002349 0.000004035 -0.000016044 -0.000005848 -0.000007375 0.000019829 0.000008213 0.000011618 0.000010773 -0.000000166 -0.000001073 -0.000002872 0.000001965 0.000010546 -0.000007256 -0.000008222 -0.000003090 0.000003023 0.000018697 0.000007599 0.000002526 -0.000015656 -0.000002717 -0.000001528 0.000004729 -0.000000626 0.000000051 0.000001357 0.000007494 0.000001268 -0.000007505 -0.000008868 0.000015886 0.000012847 -0.000005625 -0.000005955 -0.000009125 0.000003723 -0.000004913 -0.000001387 0.000000231 -0.000000520 -0.000001771 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:-1.1717,1.1863,2.0889;-1.8283,1.0504,2.7805;-1.6603,1.3189,1.2395;1.2422,1.632,-.7849;-.0566,-3.3624,-.0904;-1.9533,-4.8534,-.3596;.4188,-1.1287,-2.5585;.496,-1.7716,-1.8259;1.7579,1.568,.0722;1.472,.6606,.5379;.523,-1.6077,-3.3857;1.4518,2.3066,.7039;.6762,-2.7357,-.2905;1.4889,-3.253,-.2385;.695,3.181,1.7265;-.0198,2.6433,2.1236;-1.3469,-4.4594,.2767;-1.4804,-4.9265,1.1085;.9147,-.4405,1.2502;.7585,-1.286,.7813;.086,-.1343,1.6686;-2.1092,1.5027,-.3981;-2.8943,1.9472,-.7318;-1.4207,1.5719,-1.0841;.2001,1.4519,-2.0443;.3407,2.0128,-2.816;.2703,.5062,-2.3465;1.088,3.7355,2.4079; Gaussian 16 GINC-BELVIS8 LAMSABHI Optimization basicity/ CONF117 gas EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1717,1.1863,2.0889;-1.8283,1.0504,2.7805;-1.6603,1.3189,1.2395;1.2422,1.632,-.7849;-.0566,-3.3624,-.0904;-1.9533,-4.8534,-.3596;.4188,-1.1287,-2.5585;.496,-1.7716,-1.8259;1.7579,1.568,.0722;1.472,.6606,.5379;.523,-1.6077,-3.3857;1.4518,2.3066,.7039;.6762,-2.7357,-.2905;1.4889,-3.253,-.2385;.695,3.181,1.7265;-.0198,2.6433,2.1236;-1.3469,-4.4594,.2767;-1.4804,-4.9265,1.1085;.9147,-.4405,1.2502;.7585,-1.286,.7813;.086,-.1343,1.6686;-2.1092,1.5027,-.3981;-2.8943,1.9472,-.7318;-1.4207,1.5719,-1.0841;.2001,1.4519,-2.0443;.3407,2.0128,-2.816;.2703,.5062,-2.3465;1.088,3.7355,2.4079; Optimization basicity/ CONF117 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/CONF117/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 5 6 7 7 7 8 9 9 10 12 13 13 15 15 17 19 19 22 22 24 25 25 2 3 16 21 22 9 25 13 17 17 8 11 27 13 10 12 19 15 14 20 16 28 18 20 21 23 24 25 26 27 0.9633 0.9888 1.8577 1.8714 1.708 1.0023 1.6445 0.9848 1.7329 0.9632 0.9777 0.9615 1.6553 1.8219 1.0592 1.0189 1.4249 1.5437 0.9647 1.8047 0.9787 0.9624 0.9633 0.9794 0.9775 0.9619 0.9744 1.8877 0.9643 0.9952 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 16 8 8 11 4 4 10 5 5 5 8 8 14 12 12 16 1 5 5 6 10 10 20 1 3 3 23 4 4 4 24 24 26 1 1 1 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 16 17 17 17 19 19 19 21 22 22 22 25 25 25 25 25 25 3 16 21 16 21 21 11 27 27 10 12 12 8 14 20 14 20 20 16 28 28 15 6 18 18 20 21 21 19 23 24 24 24 26 27 26 27 27 107.3854 121.3254 121.3163 102.5482 103.5252 98.1005 107.9704 124.0956 127.727 106.9637 109.2272 105.5062 115.7396 105.9481 115.1179 114.3576 94.5834 111.1188 108.3991 126.5269 109.1168 151.1908 125.9977 126.3791 106.5431 119.3445 107.6695 109.8912 152.4824 126.6462 119.7977 107.4381 98.4875 117.1794 106.9747 119.682 105.9833 107.4254 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 1 9 13 7 9 9 13 22 7 1 9 13 7 9 9 13 22 7 3 4 5 8 10 12 20 24 27 3 4 5 8 10 12 20 24 27 22 25 17 13 19 15 19 25 25 22 25 17 13 19 15 19 25 25 4 1 1 1 3 3 22 5 10 4 1 1 1 3 3 22 5 10 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 165.6556 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.2588 179.5968 171.8929 171.3668 166.054 180.3402 168.2286 170.1614 177.4743 189.0962 180.3699 184.4378 183.0934 176.1942 190.5036 191.1885 183.3278 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 D55 D56 D57 D58 D59 D60 2 2 16 16 21 21 2 3 21 2 3 16 11 11 11 27 27 27 8 8 8 11 11 11 4 4 10 10 4 4 12 12 10 10 10 12 12 12 8 8 14 14 20 20 5 5 8 8 14 14 12 28 10 20 3 3 3 23 23 23 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 15 15 19 19 22 22 22 22 22 22 22 22 22 22 22 22 16 16 16 21 21 21 13 13 13 13 13 13 25 25 25 25 25 25 15 15 15 15 19 19 19 19 25 25 25 25 25 25 17 17 17 17 17 17 19 19 19 19 19 19 16 16 21 21 25 25 25 25 25 25 23 24 23 24 23 24 15 15 15 19 19 19 5 14 20 5 14 20 4 24 26 4 24 26 16 28 16 28 20 21 20 21 24 26 27 24 26 27 6 18 6 18 6 18 10 21 10 21 10 21 1 1 1 1 4 26 27 4 26 27 36.782 -175.6806 -94.3422 53.1951 166.5025 -45.9601 -177.2334 -57.642 48.2421 -164.3227 75.2744 -29.7925 -72.2249 54.0731 168.3264 113.9362 -119.7658 -5.5125 39.3424 -62.4689 166.2251 -134.0797 124.1091 -7.197 86.3019 -143.8423 -24.5066 105.3493 44.0817 -80.2583 158.1123 33.7723 64.9709 -164.6128 -43.072 -45.4468 84.9696 -153.4896 24.3996 -168.964 -103.6969 62.9395 133.2415 -60.1221 -149.5269 -25.0396 -28.4809 96.0064 88.4661 -147.0466 -20.1595 -161.3444 -3.6458 -135.1149 -13.3241 -140.7115 95.3595 142.6605 15.273 -108.6559 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00004 0.00020 0.00030 0.00040 0.00082 0.00087 0.00097 0.00129 0.00188 0.00222 0.00287 0.00344 0.00421 0.00501 0.00516 0.00549 0.00645 0.00660 0.00752 0.00898 0.00918 0.00981 0.01011 0.01076 0.01134 0.01175 0.01259 0.01340 0.01381 0.01422 0.01441 0.01522 0.01586 0.01612 0.01719 0.01783 0.01824 0.01877 0.02010 0.02042 0.02178 0.02213 0.02252 0.02410 0.02705 0.02907 0.03258 0.03727 0.03967 0.04803 0.05231 0.05454 0.05689 0.06061 0.06132 0.07360 0.07813 0.08995 0.10340 0.25732 0.34565 0.38010 0.41658 0.43462 0.44568 0.45884 0.46210 0.46971 0.47594 0.48469 0.53069 0.53257 0.53457 0.53602 0.53944 0.53953 0.54102 0.54268 Angle between quadratic step and forces= 77.63 degrees. 1 2 3 0.00152660 0.00000155 0.00000000 0.00000136 0.00000050 0.00000050 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 A52 A53 A54 A55 A56 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 D55 D56 D57 D58 D59 D60 1.82038 1.86860 3.51048 3.53651 3.22758 1.89410 3.10773 1.86094 3.27480 1.82025 1.84762 1.81693 3.12809 3.44298 2.00168 1.92551 2.69260 2.91719 1.82309 3.41045 1.84944 1.81871 1.82030 1.85080 1.84721 1.81774 1.84135 3.56732 1.82219 1.88073 1.87423 2.11753 2.11737 1.78980 1.80686 1.71218 1.88444 2.16588 2.22926 1.86687 1.90637 1.84143 2.02004 1.84914 2.00919 1.99592 1.65079 1.93939 1.89192 2.20831 1.90445 2.63878 2.19907 2.20573 1.85953 2.08295 1.87919 1.91796 2.66132 2.21039 2.09086 1.87515 1.71893 2.04517 1.86706 2.08884 1.84976 1.87493 2.89124 2.97158 3.13456 3.00010 2.99091 2.89819 3.14753 2.93614 2.96988 3.09751 3.30035 3.14805 3.21905 3.19558 3.07517 3.32491 3.33687 3.19967 0.64197 -3.06620 -1.64658 0.92843 2.90602 -0.80216 -3.09331 -1.00604 0.84198 -2.86797 1.31379 -0.51998 -1.26056 0.94375 2.93785 1.98856 -2.09031 -0.09621 0.68665 -1.09029 2.90118 -2.34013 2.16611 -0.12561 1.50625 -2.51052 -0.42772 1.83869 0.76937 -1.40077 2.75958 0.58944 1.13396 -2.87303 -0.75175 -0.79320 1.48300 -2.67890 0.42585 -2.94898 -1.80985 1.09850 2.32550 -1.04933 -2.60974 -0.43702 -0.49709 1.67563 1.54402 -2.56645 -0.35185 -2.81599 -0.06363 -2.35820 -0.23255 -2.45588 1.66434 2.48989 0.26656 -1.89640 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 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 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00094 -0.00030 -0.00009 -0.00006 0.00037 0.00006 -0.00055 0.00001 0.00003 0.00000 0.00007 -0.00017 0.00009 -0.00001 -0.00026 -0.00003 -0.00000 0.00024 -0.00004 -0.00000 0.00001 -0.00003 0.00001 -0.00000 0.00003 -0.00058 0.00001 0.00002 -0.00003 -0.00005 -0.00016 -0.00024 0.00042 0.00011 -0.00003 -0.00023 -0.00010 0.00003 -0.00006 0.00001 -0.00153 0.00001 0.00050 0.00073 0.00029 0.00009 0.00054 0.00004 0.00001 -0.00089 -0.00017 0.00019 -0.00000 0.00025 -0.00041 -0.00012 0.00059 0.00006 -0.00005 0.00003 0.00012 0.00046 -0.00025 -0.00053 0.00036 -0.00013 -0.00012 -0.00014 -0.00014 -0.00032 -0.00002 0.00017 -0.00047 0.00026 0.00036 -0.00001 -0.00004 -0.00042 -0.00095 0.00007 -0.00003 0.00030 0.00009 0.00002 0.00093 0.00093 0.00112 0.00113 0.00099 0.00099 -0.00123 -0.00149 -0.00107 0.00038 0.00016 0.00030 -0.00396 -0.00467 -0.00414 -0.00014 -0.00085 -0.00032 -0.00044 -0.00066 -0.00006 0.00490 0.00469 0.00529 -0.00020 0.00061 -0.00026 0.00055 -0.00006 0.00031 -0.00012 0.00025 0.00034 0.00002 -0.00002 0.00037 0.00006 0.00001 -0.00138 -0.00111 -0.00122 -0.00096 -0.00183 -0.00157 0.00219 0.00145 0.00062 -0.00013 0.00151 0.00076 0.00109 0.00050 -0.00055 -0.00047 -0.00057 -0.00096 -0.00073 -0.00069 -0.00108 -0.00085 0.00000 0.00002 0.00094 -0.00030 -0.00009 -0.00006 0.00037 0.00006 -0.00055 0.00001 0.00003 0.00000 0.00007 -0.00017 0.00009 -0.00001 -0.00026 -0.00003 -0.00000 0.00024 -0.00004 -0.00000 0.00001 -0.00003 0.00001 -0.00000 0.00003 -0.00058 0.00001 0.00003 -0.00003 -0.00005 -0.00016 -0.00024 0.00042 0.00011 -0.00004 -0.00023 -0.00011 0.00003 -0.00006 0.00001 -0.00153 0.00001 0.00050 0.00073 0.00029 0.00009 0.00054 0.00004 0.00001 -0.00089 -0.00017 0.00019 -0.00000 0.00025 -0.00041 -0.00012 0.00059 0.00006 -0.00005 0.00003 0.00012 0.00046 -0.00025 -0.00053 0.00036 -0.00013 -0.00012 -0.00014 -0.00014 -0.00032 -0.00002 0.00017 -0.00047 0.00026 0.00036 -0.00001 -0.00004 -0.00042 -0.00095 0.00007 -0.00003 0.00030 0.00009 0.00002 0.00093 0.00093 0.00112 0.00113 0.00099 0.00099 -0.00123 -0.00149 -0.00107 0.00038 0.00016 0.00030 -0.00396 -0.00467 -0.00414 -0.00014 -0.00085 -0.00032 -0.00044 -0.00066 -0.00006 0.00490 0.00469 0.00529 -0.00020 0.00061 -0.00026 0.00055 -0.00006 0.00031 -0.00012 0.00025 0.00034 0.00002 -0.00002 0.00037 0.00006 0.00001 -0.00138 -0.00111 -0.00122 -0.00096 -0.00183 -0.00157 0.00219 0.00145 0.00062 -0.00013 0.00151 0.00076 0.00109 0.00050 -0.00055 -0.00047 -0.00057 -0.00096 -0.00073 -0.00069 -0.00108 -0.00085 1.82038 1.86861 3.51142 3.53621 3.22748 1.89404 3.10810 1.86099 3.27425 1.82026 1.84765 1.81694 3.12816 3.44281 2.00177 1.92550 2.69234 2.91715 1.82309 3.41069 1.84940 1.81871 1.82031 1.85078 1.84722 1.81774 1.84138 3.56675 1.82220 1.88076 1.87420 2.11748 2.11721 1.78956 1.80728 1.71229 1.88440 2.16564 2.22915 1.86690 1.90631 1.84144 2.01851 1.84915 2.00969 1.99664 1.65108 1.93948 1.89246 2.20835 1.90446 2.63788 2.19890 2.20592 1.85952 2.08321 1.87877 1.91784 2.66191 2.21045 2.09081 1.87518 1.71905 2.04563 1.86682 2.08831 1.85012 1.87479 2.89112 2.97143 3.13442 2.99977 2.99089 2.89836 3.14706 2.93641 2.97024 3.09750 3.30031 3.14763 3.21810 3.19565 3.07513 3.32522 3.33696 3.19969 0.64290 -3.06527 -1.64546 0.92956 2.90700 -0.80117 -3.09453 -1.00753 0.84091 -2.86759 1.31395 -0.51968 -1.26452 0.93908 2.93371 1.98842 -2.09115 -0.09653 0.68621 -1.09094 2.90112 -2.33523 2.17080 -0.12032 1.50605 -2.50991 -0.42798 1.83924 0.76931 -1.40047 2.75946 0.58968 1.13430 -2.87301 -0.75177 -0.79282 1.48306 -2.67889 0.42448 -2.95009 -1.81107 1.09754 2.32367 -1.05090 -2.60755 -0.43558 -0.49647 1.67550 1.54553 -2.56568 -0.35076 -2.81549 -0.06418 -2.35867 -0.23312 -2.45684 1.66361 2.48921 0.26549 -1.89725 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.006343 0.001527 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.779175e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 591.8336622565 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) -0.0234005195 0.000000 0.963301 0.000000 0.988819 1.573194 0.000000 3.779462 4.741159 3.552611 0.000000 5.165552 5.554575 5.123978 5.207007 0.000000 6.563825 6.688074 6.382862 7.242446 2.427576 0.000000 5.430195 6.188921 4.973801 3.383081 3.362501 4.933101 0.000000 5.182252 5.880874 4.857757 3.636659 2.418185 4.200760 0.977718 0.000000 3.577015 4.523659 3.620586 1.002315 5.256145 7.429243 3.998235 4.043299 0.000000 3.109806 4.009128 3.276710 1.657155 4.349149 6.552987 3.727996 3.529228 1.059243 0.000000 6.375621 7.114420 5.892699 4.216255 3.778004 5.081715 0.961480 1.568579 4.854556 4.630276 0.000000 3.171107 4.080369 3.308708 1.647885 5.919712 7.999444 4.848869 4.893388 1.018937 1.654483 5.736604 0.000000 4.945511 5.480684 4.923452 4.431893 0.984765 3.376965 2.791502 1.821948 4.452326 3.585234 3.297893 5.197576 0.000000 5.674732 6.215886 5.744957 4.921606 1.556458 3.798022 3.322587 2.387482 4.838425 3.989825 3.680273 5.638962 0.964738 0.000000 2.755873 3.466657 3.041704 3.000987 6.832401 8.713043 6.083670 6.098163 2.543256 2.892941 7.006785 1.543709 6.251071 6.774030 0.000000 1.857666 2.497915 2.286233 3.327909 6.400864 8.130511 6.028488 5.946105 2.919709 2.944677 6.979790 2.072337 5.936813 6.528523 0.978683 0.000000 5.931947 6.071067 5.866345 6.703392 1.732948 0.963235 4.716912 3.878280 6.783102 5.850455 5.004140 7.334383 2.717685 3.124558 8.040309 7.457875 0.000000 6.198613 6.216098 6.249417 7.349273 2.431289 1.544045 5.610417 4.740238 7.330680 6.344877 5.935088 7.815309 3.377543 3.664993 8.417025 7.775971 0.963261 0.000000 2.775348 3.476825 3.118673 2.923023 3.358311 5.503721 3.902021 3.377845 2.476385 1.424862 4.796577 2.851852 2.774662 3.233625 3.659240 3.338480 4.713192 5.087370 0.000000 3.398204 4.018375 3.584197 3.346858 2.394915 4.624080 3.360650 2.664968 3.105889 2.087399 4.185943 3.659648 1.804730 2.332897 4.566344 4.224555 3.841595 4.286427 0.979403 0.000000 1.871441 2.510827 2.312061 3.236736 3.679025 5.526555 4.355264 3.880827 2.870782 1.957357 5.282782 2.958679 3.309673 3.915570 3.371243 2.816553 4.764160 5.072782 0.977501 1.601935 0.000000 2.676610 3.222883 1.707960 3.376208 5.289333 6.358174 4.240634 4.421201 3.896173 3.796084 5.052577 3.813362 5.072942 5.965636 3.897997 3.467840 6.048391 6.633271 3.954367 4.170373 3.430803 0.000000 3.391562 3.778466 2.409065 4.148892 6.054389 6.875522 4.875988 5.149837 4.736377 4.725659 5.599825 4.591213 5.905369 6.818945 4.522022 4.111079 6.667525 7.254924 4.913026 5.107481 4.356278 0.961908 0.000000 3.206022 3.920869 2.349601 2.680392 5.214896 6.487938 3.584851 3.924672 3.382402 3.439315 4.380034 3.462398 4.856185 5.697395 3.868461 3.660619 6.183319 6.858596 3.866877 4.049234 3.571968 0.974399 1.560923 0.000000 4.362989 5.249233 3.776562 1.644540 5.201959 6.872577 2.640402 3.244400 2.630532 2.985172 3.356228 3.138452 4.564908 5.201653 4.177757 4.340458 6.536298 7.310817 3.865918 3.973848 4.039169 2.836518 3.397609 1.887746 0.000000 5.198815 6.078717 4.575162 2.254550 6.039732 7.644649 3.153009 3.914842 3.247747 3.788977 3.669531 3.702758 5.388757 5.974071 4.703622 4.992697 7.368923 8.177475 4.783465 4.898606 4.978581 3.479683 3.848782 2.509209 0.964259 0.000000 4.713201 5.566513 4.152962 2.156547 4.490270 6.133331 1.655312 2.347444 3.031583 3.128474 2.369017 3.733937 3.860318 4.478837 4.891223 4.963188 5.844092 6.672043 3.774619 3.637746 4.070074 3.232853 3.833845 2.364053 0.995241 1.579580 0.000000 3.421499 3.981687 3.841641 3.826560 7.611299 9.522525 6.983820 6.971681 3.256139 3.619384 7.901542 2.253411 7.023367 7.483545 0.962419 1.581458 8.810629 9.127784 4.336954 5.288687 4.065204 4.804309 5.377220 4.813420 5.081872 5.551117 5.805286 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:1.4891,-2.0799,.7376;1.4391,-2.942,1.1644;1.3937,-1.3945,1.4439;1.5513,1.3924,-.7537;-3.2875,-.5054,-.4406;-4.9758,-1.0508,1.2162;-1.5854,2.3475,.0795;-2.0502,1.5661,-.2801;1.7177,.7194,-1.4776;.9049,.0403,-1.4611;-2.2148,3.073,.1232;2.5396,.1663,-1.2391;-2.6496,.0009,-.9943;-3.0646,.0919,-1.8605;3.5325,-.8594,-.6516;3.0242,-1.5307,-.1529;-4.4012,-1.4096,.5315;-4.6944,-2.3135,.3733;-.0705,-.9821,-1.2786;-1.0065,-.7324,-1.1343;.236,-1.5581,-.5507;1.1867,.0543,2.3245;1.4745,.224,3.2265;1.176,.9085,1.8558;1.0128,2.2525,.5403;1.4104,3.1181,.6902;.0359,2.3918,.4105;4.2524,-1.2932,-1.1205; 0.8721309 0.4484655 0.3982721 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= 2.09D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.658541294851 -688.658541295 1 6.864523742264e+02 -2.799927719172e+03 8.330065419135e+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= 3.55D+01 1.35D+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= 1.25D+00 1.77D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.02D-02 1.02D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.67D-05 4.12D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 3.51D-08 2.21D-05. 51 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 2.84D-11 4.23D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 1.87D-14 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 474 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 81.128 -0.375 77.103 -0.762 0.134 69.245 88.872 0.211 90.906 -0.962 0.274 82.869 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7161.900S Tue Aug 1 13:04:16 2023 -19.30400 -19.27704 -19.27479 -19.27307 -19.26487 -19.26264 -19.25871 -19.25566 -19.25214 -1.21245 -1.16936 -1.16615 -1.15870 -1.15733 -1.15098 -1.14197 -1.14023 -1.13491 -0.71623 -0.70296 -0.69137 -0.68780 -0.68473 -0.68384 -0.67788 -0.67337 -0.67108 -0.66656 -0.58294 -0.57470 -0.55963 -0.54640 -0.53555 -0.52476 -0.52152 -0.51339 -0.50354 -0.47819 -0.47057 -0.46546 -0.46525 -0.46141 -0.45664 -0.45042 -0.44579 -0.12745 -0.10788 -0.09223 -0.07852 -0.07077 -0.05712 -0.05322 -0.03403 -0.02130 -0.01963 -0.00932 -0.00078 0.00693 0.01196 0.01750 0.01881 0.02542 0.02945 0.03454 0.04512 0.05061 0.05535 0.06063 0.07088 0.07609 0.08466 0.09371 0.09861 0.10016 0.10188 0.10424 0.11510 0.12305 0.12650 0.13206 0.13617 0.14614 0.14864 0.15395 0.15920 0.16215 0.16954 0.17472 0.18200 0.18561 0.19032 0.20478 0.22572 0.23092 0.23874 0.25803 0.31133 0.32411 0.33196 0.33373 0.36645 0.37555 0.38115 0.39770 0.39941 0.40080 0.41941 0.42470 0.44071 0.44120 0.45242 0.46034 0.47710 0.48065 0.49576 0.50714 0.51531 0.52630 0.54034 0.76459 0.78141 0.78782 0.79916 0.81465 0.82850 0.84518 0.86637 0.87162 0.87354 0.88509 0.89219 0.90427 0.90807 0.91860 0.92356 0.92813 0.93386 0.94421 0.95520 0.96119 0.96511 0.96848 0.98175 0.99117 1.00329 1.02731 1.06832 1.10616 1.11693 1.11850 1.12510 1.14338 1.15008 1.15570 1.16830 1.17253 1.18849 1.21072 1.22566 1.24407 1.24668 1.27015 1.28288 1.28871 1.29654 1.30921 1.32350 1.34335 1.36241 1.36748 1.37337 1.38688 1.39789 1.41765 1.42852 1.44287 1.46249 1.47487 1.49150 1.50627 1.51961 1.52717 1.55837 1.56075 1.59179 1.61373 1.63690 1.67915 1.70352 1.71413 1.74592 1.79519 1.84217 1.88415 1.89017 1.89608 1.90649 1.91395 1.92321 1.94542 2.02870 2.07355 2.10963 2.12781 2.13714 2.15173 2.17447 2.20463 2.21258 2.22877 2.24440 2.25519 2.27208 2.33989 2.34204 2.35130 2.40304 2.42512 2.43982 2.44926 2.48987 2.53111 2.54886 2.55733 2.58986 2.60350 2.62820 2.63752 2.69653 2.71133 2.73260 2.93247 2.93867 2.94973 2.96348 2.96838 2.97791 2.99252 2.99790 3.00127 3.00226 3.01174 3.02068 3.02804 3.04385 3.07820 3.09107 3.14710 3.14834 3.15958 3.16981 3.17706 3.18474 3.19082 3.20613 3.22106 3.22925 3.44601 3.54891 3.55956 3.56546 3.58030 3.59345 3.60713 3.62343 3.63024 3.68736 3.72392 3.73744 3.75791 3.77245 3.77844 3.78666 3.79112 3.81002 3.81137 4.79324 4.81839 4.82643 4.83965 4.86488 4.88508 4.89898 4.90995 4.98407 5.16681 5.22797 5.23210 5.26505 5.27666 5.32521 5.33979 5.35374 5.48009 5.51412 5.52705 5.53114 5.54048 5.55299 5.55988 5.58898 5.59076 5.68106 49.71686 49.72314 49.74728 49.75484 49.76916 49.77425 49.78726 49.79899 49.81949 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 -0.720925 0.327454 0.410853 0.416204 0.484574 0.308609 -0.720407 0.415067 -0.541625 0.440839 0.320177 0.444478 -0.773803 0.300167 -0.636143 0.354059 -0.622374 0.309131 -0.689065 0.435101 0.356378 -0.665317 0.315268 0.362725 -0.748457 0.330027 0.460145 0.326860 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 0.017382 0.014837 0.759895 0.010938 0.044777 -0.004634 0.102414 0.012676 0.041715 1.00000 -1.24252041e+00 -2.13863735e-01 8.17309097e-01 8.11275333e+01 -3.75041625e-01 7.71028282e+01 -7.62226466e-01 1.33666650e-01 6.92445794e+01 -3.8183 -2.6005 -0.9936 -0.0005 0.0009 0.0009 11.8766 24.3553 41.6124 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 11.8652 24.3535 41.6063 42.6472 60.7808 63.6599 73.2481 88.9652 92.9095 98.8787 101.7084 112.2747 157.4198 173.7770 175.4873 188.2259 201.6802 206.5178 238.3670 249.7344 264.6293 292.2113 294.5748 307.6382 323.6843 334.3212 381.7284 395.8671 398.9327 417.1844 448.5497 459.5630 481.4676 521.0778 560.2847 604.3590 627.8198 668.7044 703.8478 729.0880 753.1158 762.3768 809.5591 872.2820 899.2152 912.0137 931.3378 1062.8293 1399.2911 1623.9511 1634.8049 1638.5259 1649.4117 1654.9298 1670.1659 1673.4656 1685.1853 1746.7701 1822.5773 2207.0729 2855.1053 3123.0600 3265.9491 3362.0428 3437.8967 3514.2796 3547.5575 3576.8013 3611.3270 3631.2793 3813.8901 3843.4727 3849.8473 3863.0076 3879.2680 3885.3515 3889.0390 3909.6789 4.0351 4.7320 4.7592 6.5358 5.0684 5.9776 4.7993 1.0900 5.1055 5.5139 1.9266 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -688.6585413 7.216E-9 7.029E-6 0.2366729 0.2596909 -688.3988504 -688.3979062 -688.4757648 -15.3617597,18.1187717,-2.757012,4.467367,-3.602381,3.7777063 C01 [X(H19O9)] -0.9590645 -1.1245271 -0.2705971 -0.6511835 0.0272087 -0.0917638 0.0158509 -0.807618 -0.0165676 -0.0630305 -0.0159776 -0.8621448 0.2273159 -0.0094735 0.0277449 -0.0011788 0.326504 0.0035619 -0.0236219 0.0047799 0.3288473 0.2972415 -0.034629 0.1964838 -0.0380628 0.3006411 -0.0761736 0.2193368 -0.0729815 0.8537772 0.4865693 0.0467916 0.3647832 0.0286827 0.2563365 0.0165545 0.3290889 0.0471275 0.9409427 0.6415138 0.4070024 -0.117721 0.3092668 0.5537081 -0.0754219 -0.1024228 -0.0825093 0.3006577 0.3013001 -0.0654146 -0.009551 -0.0745866 0.307282 0.0075215 0.0038362 0.0229682 0.3138525 -0.6457589 0.0075913 -0.0255746 0.007292 -0.8696459 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0.000012913 -0.000005610 -0.000005909 -0.000009171 0.000003731 -0.000004970 -0.000001391 0.000000299 -0.000000453 -0.000001704 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:-1.1717,1.1863,2.0889;-1.8283,1.0504,2.7805;-1.6603,1.3189,1.2395;1.2422,1.632,-.7849;-.0566,-3.3624,-.0904;-1.9533,-4.8534,-.3596;.4188,-1.1287,-2.5585;.496,-1.7716,-1.8259;1.7579,1.568,.0722;1.472,.6606,.5379;.523,-1.6077,-3.3857;1.4518,2.3066,.7039;.6762,-2.7357,-.2905;1.4889,-3.253,-.2385;.695,3.181,1.7265;-.0198,2.6433,2.1236;-1.3469,-4.4594,.2767;-1.4804,-4.9265,1.1085;.9147,-.4405,1.2502;.7585,-1.286,.7813;.086,-.1343,1.6686;-2.1092,1.5027,-.3981;-2.8943,1.9472,-.7318;-1.4207,1.5719,-1.0841;.2001,1.4519,-2.0443;.3407,2.0128,-2.816;.2703,.5062,-2.3465;1.088,3.7355,2.4079; 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 output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1717,1.1863,2.0889;-1.8283,1.0504,2.7805;-1.6603,1.3189,1.2395;1.2422,1.632,-.7849;-.0566,-3.3624,-.0904;-1.9533,-4.8534,-.3596;.4188,-1.1287,-2.5585;.496,-1.7716,-1.8259;1.7579,1.568,.0722;1.472,.6606,.5379;.523,-1.6077,-3.3857;1.4518,2.3066,.7039;.6762,-2.7357,-.2905;1.4889,-3.253,-.2385;.695,3.181,1.7265;-.0198,2.6433,2.1236;-1.3469,-4.4594,.2767;-1.4804,-4.9265,1.1085;.9147,-.4405,1.2502;.7585,-1.286,.7813;.086,-.1343,1.6686;-2.1092,1.5027,-.3981;-2.8943,1.9472,-.7318;-1.4207,1.5719,-1.0841;.2001,1.4519,-2.0443;.3407,2.0128,-2.816;.2703,.5062,-2.3465;1.088,3.7355,2.4079; 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/ CONF117 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 45 591.8336622565 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) -0.0234005195 0.000000 0.963301 0.000000 0.988819 1.573194 0.000000 3.779462 4.741159 3.552611 0.000000 5.165552 5.554575 5.123978 5.207007 0.000000 6.563825 6.688074 6.382862 7.242446 2.427576 0.000000 5.430195 6.188921 4.973801 3.383081 3.362501 4.933101 0.000000 5.182252 5.880874 4.857757 3.636659 2.418185 4.200760 0.977718 0.000000 3.577015 4.523659 3.620586 1.002315 5.256145 7.429243 3.998235 4.043299 0.000000 3.109806 4.009128 3.276710 1.657155 4.349149 6.552987 3.727996 3.529228 1.059243 0.000000 6.375621 7.114420 5.892699 4.216255 3.778004 5.081715 0.961480 1.568579 4.854556 4.630276 0.000000 3.171107 4.080369 3.308708 1.647885 5.919712 7.999444 4.848869 4.893388 1.018937 1.654483 5.736604 0.000000 4.945511 5.480684 4.923452 4.431893 0.984765 3.376965 2.791502 1.821948 4.452326 3.585234 3.297893 5.197576 0.000000 5.674732 6.215886 5.744957 4.921606 1.556458 3.798022 3.322587 2.387482 4.838425 3.989825 3.680273 5.638962 0.964738 0.000000 2.755873 3.466657 3.041704 3.000987 6.832401 8.713043 6.083670 6.098163 2.543256 2.892941 7.006785 1.543709 6.251071 6.774030 0.000000 1.857666 2.497915 2.286233 3.327909 6.400864 8.130511 6.028488 5.946105 2.919709 2.944677 6.979790 2.072337 5.936813 6.528523 0.978683 0.000000 5.931947 6.071067 5.866345 6.703392 1.732948 0.963235 4.716912 3.878280 6.783102 5.850455 5.004140 7.334383 2.717685 3.124558 8.040309 7.457875 0.000000 6.198613 6.216098 6.249417 7.349273 2.431289 1.544045 5.610417 4.740238 7.330680 6.344877 5.935088 7.815309 3.377543 3.664993 8.417025 7.775971 0.963261 0.000000 2.775348 3.476825 3.118673 2.923023 3.358311 5.503721 3.902021 3.377845 2.476385 1.424862 4.796577 2.851852 2.774662 3.233625 3.659240 3.338480 4.713192 5.087370 0.000000 3.398204 4.018375 3.584197 3.346858 2.394915 4.624080 3.360650 2.664968 3.105889 2.087399 4.185943 3.659648 1.804730 2.332897 4.566344 4.224555 3.841595 4.286427 0.979403 0.000000 1.871441 2.510827 2.312061 3.236736 3.679025 5.526555 4.355264 3.880827 2.870782 1.957357 5.282782 2.958679 3.309673 3.915570 3.371243 2.816553 4.764160 5.072782 0.977501 1.601935 0.000000 2.676610 3.222883 1.707960 3.376208 5.289333 6.358174 4.240634 4.421201 3.896173 3.796084 5.052577 3.813362 5.072942 5.965636 3.897997 3.467840 6.048391 6.633271 3.954367 4.170373 3.430803 0.000000 3.391562 3.778466 2.409065 4.148892 6.054389 6.875522 4.875988 5.149837 4.736377 4.725659 5.599825 4.591213 5.905369 6.818945 4.522022 4.111079 6.667525 7.254924 4.913026 5.107481 4.356278 0.961908 0.000000 3.206022 3.920869 2.349601 2.680392 5.214896 6.487938 3.584851 3.924672 3.382402 3.439315 4.380034 3.462398 4.856185 5.697395 3.868461 3.660619 6.183319 6.858596 3.866877 4.049234 3.571968 0.974399 1.560923 0.000000 4.362989 5.249233 3.776562 1.644540 5.201959 6.872577 2.640402 3.244400 2.630532 2.985172 3.356228 3.138452 4.564908 5.201653 4.177757 4.340458 6.536298 7.310817 3.865918 3.973848 4.039169 2.836518 3.397609 1.887746 0.000000 5.198815 6.078717 4.575162 2.254550 6.039732 7.644649 3.153009 3.914842 3.247747 3.788977 3.669531 3.702758 5.388757 5.974071 4.703622 4.992697 7.368923 8.177475 4.783465 4.898606 4.978581 3.479683 3.848782 2.509209 0.964259 0.000000 4.713201 5.566513 4.152962 2.156547 4.490270 6.133331 1.655312 2.347444 3.031583 3.128474 2.369017 3.733937 3.860318 4.478837 4.891223 4.963188 5.844092 6.672043 3.774619 3.637746 4.070074 3.232853 3.833845 2.364053 0.995241 1.579580 0.000000 3.421499 3.981687 3.841641 3.826560 7.611299 9.522525 6.983820 6.971681 3.256139 3.619384 7.901542 2.253411 7.023367 7.483545 0.962419 1.581458 8.810629 9.127784 4.336954 5.288687 4.065204 4.804309 5.377220 4.813420 5.081872 5.551117 5.805286 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:1.4891,-2.0799,.7376;1.4391,-2.942,1.1644;1.3937,-1.3945,1.4439;1.5513,1.3924,-.7537;-3.2875,-.5054,-.4406;-4.9758,-1.0508,1.2162;-1.5854,2.3475,.0795;-2.0502,1.5661,-.2801;1.7177,.7194,-1.4776;.9049,.0403,-1.4611;-2.2148,3.073,.1232;2.5396,.1663,-1.2391;-2.6496,.0009,-.9943;-3.0646,.0919,-1.8605;3.5325,-.8594,-.6516;3.0242,-1.5307,-.1529;-4.4012,-1.4096,.5315;-4.6944,-2.3135,.3733;-.0705,-.9821,-1.2786;-1.0065,-.7324,-1.1343;.236,-1.5581,-.5507;1.1867,.0543,2.3245;1.4745,.224,3.2265;1.176,.9085,1.8558;1.0128,2.2525,.5403;1.4104,3.1181,.6902;.0359,2.3918,.4105;4.2524,-1.2932,-1.1205; 0.8721309 0.4484655 0.3982721 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= 2.09D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.658541294828 -688.658541294833 -0.000000000005 -688.658541295 2 6.864523784416e+02 -2.799927728421e+03 8.330065469479e+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. PT198.800S Tue Aug 1 13:04:42 2023 -19.30400 -19.27704 -19.27479 -19.27307 -19.26487 -19.26264 -19.25871 -19.25566 -19.25214 -1.21245 -1.16936 -1.16615 -1.15870 -1.15733 -1.15098 -1.14197 -1.14023 -1.13491 -0.71623 -0.70296 -0.69137 -0.68780 -0.68473 -0.68384 -0.67788 -0.67337 -0.67108 -0.66656 -0.58294 -0.57470 -0.55963 -0.54640 -0.53555 -0.52476 -0.52152 -0.51339 -0.50354 -0.47819 -0.47057 -0.46546 -0.46525 -0.46141 -0.45664 -0.45042 -0.44579 -0.12745 -0.10788 -0.09223 -0.07852 -0.07077 -0.05712 -0.05322 -0.03403 -0.02130 -0.01963 -0.00932 -0.00078 0.00693 0.01196 0.01750 0.01881 0.02542 0.02945 0.03454 0.04512 0.05061 0.05535 0.06063 0.07088 0.07609 0.08466 0.09371 0.09861 0.10016 0.10188 0.10424 0.11510 0.12305 0.12650 0.13206 0.13617 0.14614 0.14864 0.15395 0.15920 0.16215 0.16954 0.17472 0.18200 0.18561 0.19032 0.20478 0.22572 0.23092 0.23874 0.25803 0.31133 0.32411 0.33196 0.33373 0.36645 0.37555 0.38115 0.39770 0.39941 0.40080 0.41941 0.42470 0.44071 0.44120 0.45242 0.46034 0.47710 0.48065 0.49576 0.50714 0.51531 0.52630 0.54034 0.76459 0.78141 0.78782 0.79916 0.81464 0.82850 0.84518 0.86637 0.87162 0.87354 0.88509 0.89219 0.90427 0.90807 0.91860 0.92356 0.92813 0.93386 0.94421 0.95520 0.96119 0.96511 0.96848 0.98175 0.99117 1.00329 1.02731 1.06832 1.10616 1.11693 1.11850 1.12510 1.14338 1.15008 1.15570 1.16830 1.17253 1.18849 1.21072 1.22566 1.24407 1.24668 1.27015 1.28288 1.28871 1.29654 1.30921 1.32350 1.34335 1.36241 1.36748 1.37337 1.38688 1.39789 1.41765 1.42852 1.44287 1.46249 1.47487 1.49150 1.50627 1.51961 1.52717 1.55837 1.56075 1.59179 1.61373 1.63690 1.67915 1.70352 1.71413 1.74592 1.79519 1.84217 1.88415 1.89017 1.89608 1.90649 1.91395 1.92321 1.94542 2.02870 2.07355 2.10963 2.12781 2.13714 2.15173 2.17447 2.20463 2.21258 2.22877 2.24440 2.25519 2.27208 2.33989 2.34204 2.35130 2.40304 2.42512 2.43982 2.44926 2.48987 2.53111 2.54886 2.55733 2.58986 2.60350 2.62820 2.63752 2.69653 2.71133 2.73260 2.93247 2.93867 2.94973 2.96348 2.96838 2.97791 2.99252 2.99790 3.00127 3.00226 3.01174 3.02068 3.02804 3.04385 3.07820 3.09107 3.14710 3.14834 3.15958 3.16981 3.17706 3.18474 3.19082 3.20613 3.22106 3.22925 3.44601 3.54891 3.55956 3.56546 3.58030 3.59345 3.60713 3.62343 3.63024 3.68736 3.72392 3.73744 3.75791 3.77245 3.77844 3.78666 3.79112 3.81002 3.81137 4.79324 4.81839 4.82643 4.83965 4.86488 4.88508 4.89898 4.90995 4.98407 5.16681 5.22797 5.23210 5.26505 5.27666 5.32521 5.33979 5.35374 5.48009 5.51412 5.52705 5.53114 5.54048 5.55299 5.55988 5.58898 5.59076 5.68106 49.71686 49.72314 49.74728 49.75484 49.76916 49.77425 49.78726 49.79899 49.81949 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 -0.720925 0.327454 0.410854 0.416204 0.484574 0.308608 -0.720408 0.415067 -0.541625 0.440839 0.320177 0.444478 -0.773804 0.300167 -0.636142 0.354059 -0.622374 0.309131 -0.689065 0.435101 0.356378 -0.665317 0.315268 0.362725 -0.748457 0.330027 0.460145 0.326860 1.00000 -3.1582 -0.5436 2.0774 3.8190 2.4115 -26.0113 -46.3322 1.7574 0.0960 -0.3743 25.7222 -2.7006 -23.0215 1.7574 0.0960 -0.3743 -137.2444 14.8331 35.0270 -10.0724 -68.2280 2.3410 2.5640 -2.4794 26.0439 16.2722 -781.8379 -471.4476 -393.1875 144.6839 -264.9163 11.8084 -6.7405 83.0716 3.4508 -183.8939 -277.1782 -215.0342 -3.7764 7.2767 -3.7352 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS8 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF117 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6585413 RMSD=6.545e-09 Dipole=-0.9590643,-1.1245271,-0.2705975 Quadrupole=-15.3617589,18.1187772,-2.7570184,4.4673641,-3.6023831,3.7777035 PG=C01 [X(H19O9)] 0 -1.1716922367 1.1862761123 2.0888749765 0 -1.828320007 1.0503655824 2.7804797485 0 -1.6603086325 1.3189311388 1.2395108979 0 1.2422373006 1.6320010455 -0.7849044151 0 -0.0565931434 -3.3623623342 -0.0904291443 0 -1.9532766701 -4.8534289025 -0.3595721924 0 0.4188390374 -1.1287360023 -2.5584837695 0 0.4959601052 -1.7716270559 -1.8259023243 0 1.7578824173 1.5679814949 0.0722114861 0 1.4719521272 0.6605600088 0.5378565316 0 0.5229622983 -1.6076808058 -3.3856564763 0 1.4518060427 2.3065658465 0.7039097889 0 0.6762404625 -2.7357050915 -0.2904719965 0 1.4889344977 -3.2529586342 -0.2385362877 0 0.6950067417 3.1810037107 1.7264801932 0 -0.0197878593 2.6432704678 2.1236355251 0 -1.346900104 -4.4593715433 0.2767044135 0 -1.4804021922 -4.9265213251 1.1084615993 0 0.9146813314 -0.4404528851 1.2502130822 0 0.7585482573 -1.2859871891 0.7812526137 0 0.0860206279 -0.1342742544 1.6686427253 0 -2.1092482569 1.5027153573 -0.3981100369 0 -2.8943230305 1.9472097382 -0.731801034 0 -1.420723793 1.5718929733 -1.084114128 0 0.2001410737 1.4518680048 -2.0443091685 0 0.3406616489 2.012770126 -2.8159560532 0 0.2702701207 0.5062097788 -2.3464958555 0 1.0879824389 3.7355430062 2.4078806272 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1717,1.1863,2.0889;-1.8283,1.0504,2.7805;-1.6603,1.3189,1.2395;1.2422,1.632,-.7849;-.0566,-3.3624,-.0904;-1.9533,-4.8534,-.3596;.4188,-1.1287,-2.5585;.496,-1.7716,-1.8259;1.7579,1.568,.0722;1.472,.6606,.5379;.523,-1.6077,-3.3857;1.4518,2.3066,.7039;.6762,-2.7357,-.2905;1.4889,-3.253,-.2385;.695,3.181,1.7265;-.0198,2.6433,2.1236;-1.3469,-4.4594,.2767;-1.4804,-4.9265,1.1085;.9147,-.4405,1.2502;.7585,-1.286,.7813;.086,-.1343,1.6686;-2.1092,1.5027,-.3981;-2.8943,1.9472,-.7318;-1.4207,1.5719,-1.0841;.2001,1.4519,-2.0443;.3407,2.0128,-2.816;.2703,.5062,-2.3465;1.088,3.7355,2.4079; 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/ CONF117 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 45 591.8336622565 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) -0.0234005195 0.000000 0.963301 0.000000 0.988819 1.573194 0.000000 3.779462 4.741159 3.552611 0.000000 5.165552 5.554575 5.123978 5.207007 0.000000 6.563825 6.688074 6.382862 7.242446 2.427576 0.000000 5.430195 6.188921 4.973801 3.383081 3.362501 4.933101 0.000000 5.182252 5.880874 4.857757 3.636659 2.418185 4.200760 0.977718 0.000000 3.577015 4.523659 3.620586 1.002315 5.256145 7.429243 3.998235 4.043299 0.000000 3.109806 4.009128 3.276710 1.657155 4.349149 6.552987 3.727996 3.529228 1.059243 0.000000 6.375621 7.114420 5.892699 4.216255 3.778004 5.081715 0.961480 1.568579 4.854556 4.630276 0.000000 3.171107 4.080369 3.308708 1.647885 5.919712 7.999444 4.848869 4.893388 1.018937 1.654483 5.736604 0.000000 4.945511 5.480684 4.923452 4.431893 0.984765 3.376965 2.791502 1.821948 4.452326 3.585234 3.297893 5.197576 0.000000 5.674732 6.215886 5.744957 4.921606 1.556458 3.798022 3.322587 2.387482 4.838425 3.989825 3.680273 5.638962 0.964738 0.000000 2.755873 3.466657 3.041704 3.000987 6.832401 8.713043 6.083670 6.098163 2.543256 2.892941 7.006785 1.543709 6.251071 6.774030 0.000000 1.857666 2.497915 2.286233 3.327909 6.400864 8.130511 6.028488 5.946105 2.919709 2.944677 6.979790 2.072337 5.936813 6.528523 0.978683 0.000000 5.931947 6.071067 5.866345 6.703392 1.732948 0.963235 4.716912 3.878280 6.783102 5.850455 5.004140 7.334383 2.717685 3.124558 8.040309 7.457875 0.000000 6.198613 6.216098 6.249417 7.349273 2.431289 1.544045 5.610417 4.740238 7.330680 6.344877 5.935088 7.815309 3.377543 3.664993 8.417025 7.775971 0.963261 0.000000 2.775348 3.476825 3.118673 2.923023 3.358311 5.503721 3.902021 3.377845 2.476385 1.424862 4.796577 2.851852 2.774662 3.233625 3.659240 3.338480 4.713192 5.087370 0.000000 3.398204 4.018375 3.584197 3.346858 2.394915 4.624080 3.360650 2.664968 3.105889 2.087399 4.185943 3.659648 1.804730 2.332897 4.566344 4.224555 3.841595 4.286427 0.979403 0.000000 1.871441 2.510827 2.312061 3.236736 3.679025 5.526555 4.355264 3.880827 2.870782 1.957357 5.282782 2.958679 3.309673 3.915570 3.371243 2.816553 4.764160 5.072782 0.977501 1.601935 0.000000 2.676610 3.222883 1.707960 3.376208 5.289333 6.358174 4.240634 4.421201 3.896173 3.796084 5.052577 3.813362 5.072942 5.965636 3.897997 3.467840 6.048391 6.633271 3.954367 4.170373 3.430803 0.000000 3.391562 3.778466 2.409065 4.148892 6.054389 6.875522 4.875988 5.149837 4.736377 4.725659 5.599825 4.591213 5.905369 6.818945 4.522022 4.111079 6.667525 7.254924 4.913026 5.107481 4.356278 0.961908 0.000000 3.206022 3.920869 2.349601 2.680392 5.214896 6.487938 3.584851 3.924672 3.382402 3.439315 4.380034 3.462398 4.856185 5.697395 3.868461 3.660619 6.183319 6.858596 3.866877 4.049234 3.571968 0.974399 1.560923 0.000000 4.362989 5.249233 3.776562 1.644540 5.201959 6.872577 2.640402 3.244400 2.630532 2.985172 3.356228 3.138452 4.564908 5.201653 4.177757 4.340458 6.536298 7.310817 3.865918 3.973848 4.039169 2.836518 3.397609 1.887746 0.000000 5.198815 6.078717 4.575162 2.254550 6.039732 7.644649 3.153009 3.914842 3.247747 3.788977 3.669531 3.702758 5.388757 5.974071 4.703622 4.992697 7.368923 8.177475 4.783465 4.898606 4.978581 3.479683 3.848782 2.509209 0.964259 0.000000 4.713201 5.566513 4.152962 2.156547 4.490270 6.133331 1.655312 2.347444 3.031583 3.128474 2.369017 3.733937 3.860318 4.478837 4.891223 4.963188 5.844092 6.672043 3.774619 3.637746 4.070074 3.232853 3.833845 2.364053 0.995241 1.579580 0.000000 3.421499 3.981687 3.841641 3.826560 7.611299 9.522525 6.983820 6.971681 3.256139 3.619384 7.901542 2.253411 7.023367 7.483545 0.962419 1.581458 8.810629 9.127784 4.336954 5.288687 4.065204 4.804309 5.377220 4.813420 5.081872 5.551117 5.805286 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:1.4891,-2.0799,.7376;1.4391,-2.942,1.1644;1.3937,-1.3945,1.4439;1.5513,1.3924,-.7537;-3.2875,-.5054,-.4406;-4.9758,-1.0508,1.2162;-1.5854,2.3475,.0795;-2.0502,1.5661,-.2801;1.7177,.7194,-1.4776;.9049,.0403,-1.4611;-2.2148,3.073,.1232;2.5396,.1663,-1.2391;-2.6496,.0009,-.9943;-3.0646,.0919,-1.8605;3.5325,-.8594,-.6516;3.0242,-1.5307,-.1529;-4.4012,-1.4096,.5315;-4.6944,-2.3135,.3733;-.0705,-.9821,-1.2786;-1.0065,-.7324,-1.1343;.236,-1.5581,-.5507;1.1867,.0543,2.3245;1.4745,.224,3.2265;1.176,.9085,1.8558;1.0128,2.2525,.5403;1.4104,3.1181,.6902;.0359,2.3918,.4105;4.2524,-1.2932,-1.1205; 0.8721309 0.4484655 0.3982721 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= 2.09D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.658541294828 -688.658541294826 0.000000000002 -688.658541295 2 6.864523784416e+02 -2.799927728421e+03 8.330065469479e+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. PT1790.300S Tue Aug 1 13:08:56 2023 -19.30400 -19.27704 -19.27479 -19.27307 -19.26487 -19.26264 -19.25871 -19.25566 -19.25214 -1.21245 -1.16936 -1.16615 -1.15870 -1.15733 -1.15098 -1.14197 -1.14023 -1.13491 -0.71623 -0.70296 -0.69137 -0.68780 -0.68473 -0.68384 -0.67788 -0.67337 -0.67108 -0.66656 -0.58294 -0.57470 -0.55963 -0.54640 -0.53555 -0.52476 -0.52152 -0.51339 -0.50354 -0.47819 -0.47057 -0.46546 -0.46525 -0.46141 -0.45664 -0.45042 -0.44579 -0.12745 -0.10788 -0.09223 -0.07852 -0.07077 -0.05712 -0.05322 -0.03403 -0.02130 -0.01963 -0.00932 -0.00078 0.00693 0.01196 0.01750 0.01881 0.02542 0.02945 0.03454 0.04512 0.05061 0.05535 0.06063 0.07088 0.07609 0.08466 0.09371 0.09861 0.10016 0.10188 0.10424 0.11510 0.12305 0.12650 0.13206 0.13617 0.14614 0.14864 0.15395 0.15920 0.16215 0.16954 0.17472 0.18200 0.18561 0.19032 0.20478 0.22572 0.23092 0.23874 0.25803 0.31133 0.32411 0.33196 0.33373 0.36645 0.37555 0.38115 0.39770 0.39941 0.40080 0.41941 0.42470 0.44071 0.44120 0.45242 0.46034 0.47710 0.48065 0.49576 0.50714 0.51531 0.52630 0.54034 0.76459 0.78141 0.78782 0.79916 0.81464 0.82850 0.84518 0.86637 0.87162 0.87354 0.88509 0.89219 0.90427 0.90807 0.91860 0.92356 0.92813 0.93386 0.94421 0.95520 0.96119 0.96511 0.96848 0.98175 0.99117 1.00329 1.02731 1.06832 1.10616 1.11693 1.11850 1.12510 1.14338 1.15008 1.15570 1.16830 1.17253 1.18849 1.21072 1.22566 1.24407 1.24668 1.27015 1.28288 1.28871 1.29654 1.30921 1.32350 1.34335 1.36241 1.36748 1.37337 1.38688 1.39789 1.41765 1.42852 1.44287 1.46249 1.47487 1.49150 1.50627 1.51961 1.52717 1.55837 1.56075 1.59179 1.61373 1.63690 1.67915 1.70352 1.71413 1.74592 1.79519 1.84217 1.88415 1.89017 1.89608 1.90649 1.91395 1.92321 1.94542 2.02870 2.07355 2.10963 2.12781 2.13714 2.15173 2.17447 2.20463 2.21258 2.22877 2.24440 2.25519 2.27208 2.33989 2.34204 2.35130 2.40304 2.42512 2.43982 2.44926 2.48987 2.53111 2.54886 2.55733 2.58986 2.60350 2.62820 2.63752 2.69653 2.71133 2.73260 2.93247 2.93867 2.94973 2.96348 2.96838 2.97791 2.99252 2.99790 3.00127 3.00226 3.01174 3.02068 3.02804 3.04385 3.07820 3.09107 3.14710 3.14834 3.15958 3.16981 3.17706 3.18474 3.19082 3.20613 3.22106 3.22925 3.44601 3.54891 3.55956 3.56546 3.58030 3.59345 3.60713 3.62343 3.63024 3.68736 3.72392 3.73744 3.75791 3.77245 3.77844 3.78666 3.79112 3.81002 3.81137 4.79324 4.81839 4.82643 4.83965 4.86488 4.88508 4.89898 4.90995 4.98407 5.16681 5.22797 5.23210 5.26505 5.27666 5.32521 5.33979 5.35374 5.48009 5.51412 5.52705 5.53114 5.54048 5.55299 5.55988 5.58898 5.59076 5.68106 49.71686 49.72314 49.74728 49.75484 49.76916 49.77425 49.78726 49.79899 49.81949 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 -0.720925 0.327454 0.410854 0.416204 0.484574 0.308608 -0.720408 0.415067 -0.541625 0.440839 0.320177 0.444478 -0.773804 0.300167 -0.636142 0.354059 -0.622374 0.309131 -0.689065 0.435101 0.356378 -0.665317 0.315268 0.362725 -0.748457 0.330027 0.460145 0.326860 1.00000 -3.1582 -0.5436 2.0774 3.8190 2.4115 -26.0113 -46.3322 1.7574 0.0960 -0.3743 25.7222 -2.7006 -23.0215 1.7574 0.0960 -0.3743 -137.2444 14.8331 35.0270 -10.0724 -68.2280 2.3410 2.5640 -2.4794 26.0439 16.2722 -781.8379 -471.4476 -393.1875 144.6839 -264.9163 11.8084 -6.7405 83.0716 3.4508 -183.8939 -277.1782 -215.0342 -3.7764 7.2767 -3.7352 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS8 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF117 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6585413 RMSD=6.545e-09 Dipole=-0.9590643,-1.1245271,-0.2705975 Quadrupole=-15.3617589,18.1187772,-2.7570184,4.4673641,-3.6023831,3.7777035 PG=C01 [X(H19O9)] 0 -1.1716922367 1.1862761123 2.0888749765 0 -1.828320007 1.0503655824 2.7804797485 0 -1.6603086325 1.3189311388 1.2395108979 0 1.2422373006 1.6320010455 -0.7849044151 0 -0.0565931434 -3.3623623342 -0.0904291443 0 -1.9532766701 -4.8534289025 -0.3595721924 0 0.4188390374 -1.1287360023 -2.5584837695 0 0.4959601052 -1.7716270559 -1.8259023243 0 1.7578824173 1.5679814949 0.0722114861 0 1.4719521272 0.6605600088 0.5378565316 0 0.5229622983 -1.6076808058 -3.3856564763 0 1.4518060427 2.3065658465 0.7039097889 0 0.6762404625 -2.7357050915 -0.2904719965 0 1.4889344977 -3.2529586342 -0.2385362877 0 0.6950067417 3.1810037107 1.7264801932 0 -0.0197878593 2.6432704678 2.1236355251 0 -1.346900104 -4.4593715433 0.2767044135 0 -1.4804021922 -4.9265213251 1.1084615993 0 0.9146813314 -0.4404528851 1.2502130822 0 0.7585482573 -1.2859871891 0.7812526137 0 0.0860206279 -0.1342742544 1.6686427253 0 -2.1092482569 1.5027153573 -0.3981100369 0 -2.8943230305 1.9472097382 -0.731801034 0 -1.420723793 1.5718929733 -1.084114128 0 0.2001410737 1.4518680048 -2.0443091685 0 0.3406616489 2.012770126 -2.8159560532 0 0.2702701207 0.5062097788 -2.3464958555 0 1.0879824389 3.7355430062 2.4078806272 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1717,1.1863,2.0889;-1.8283,1.0504,2.7805;-1.6603,1.3189,1.2395;1.2422,1.632,-.7849;-.0566,-3.3624,-.0904;-1.9533,-4.8534,-.3596;.4188,-1.1287,-2.5585;.496,-1.7716,-1.8259;1.7579,1.568,.0722;1.472,.6606,.5379;.523,-1.6077,-3.3857;1.4518,2.3066,.7039;.6762,-2.7357,-.2905;1.4889,-3.253,-.2385;.695,3.181,1.7265;-.0198,2.6433,2.1236;-1.3469,-4.4594,.2767;-1.4804,-4.9265,1.1085;.9147,-.4405,1.2502;.7585,-1.286,.7813;.086,-.1343,1.6686;-2.1092,1.5027,-.3981;-2.8943,1.9472,-.7318;-1.4207,1.5719,-1.0841;.2001,1.4519,-2.0443;.3407,2.0128,-2.816;.2703,.5062,-2.3465;1.088,3.7355,2.4079; 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/ CONF117 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 45 591.8336622565 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) -0.0234005195 0.000000 0.963301 0.000000 0.988819 1.573194 0.000000 3.779462 4.741159 3.552611 0.000000 5.165552 5.554575 5.123978 5.207007 0.000000 6.563825 6.688074 6.382862 7.242446 2.427576 0.000000 5.430195 6.188921 4.973801 3.383081 3.362501 4.933101 0.000000 5.182252 5.880874 4.857757 3.636659 2.418185 4.200760 0.977718 0.000000 3.577015 4.523659 3.620586 1.002315 5.256145 7.429243 3.998235 4.043299 0.000000 3.109806 4.009128 3.276710 1.657155 4.349149 6.552987 3.727996 3.529228 1.059243 0.000000 6.375621 7.114420 5.892699 4.216255 3.778004 5.081715 0.961480 1.568579 4.854556 4.630276 0.000000 3.171107 4.080369 3.308708 1.647885 5.919712 7.999444 4.848869 4.893388 1.018937 1.654483 5.736604 0.000000 4.945511 5.480684 4.923452 4.431893 0.984765 3.376965 2.791502 1.821948 4.452326 3.585234 3.297893 5.197576 0.000000 5.674732 6.215886 5.744957 4.921606 1.556458 3.798022 3.322587 2.387482 4.838425 3.989825 3.680273 5.638962 0.964738 0.000000 2.755873 3.466657 3.041704 3.000987 6.832401 8.713043 6.083670 6.098163 2.543256 2.892941 7.006785 1.543709 6.251071 6.774030 0.000000 1.857666 2.497915 2.286233 3.327909 6.400864 8.130511 6.028488 5.946105 2.919709 2.944677 6.979790 2.072337 5.936813 6.528523 0.978683 0.000000 5.931947 6.071067 5.866345 6.703392 1.732948 0.963235 4.716912 3.878280 6.783102 5.850455 5.004140 7.334383 2.717685 3.124558 8.040309 7.457875 0.000000 6.198613 6.216098 6.249417 7.349273 2.431289 1.544045 5.610417 4.740238 7.330680 6.344877 5.935088 7.815309 3.377543 3.664993 8.417025 7.775971 0.963261 0.000000 2.775348 3.476825 3.118673 2.923023 3.358311 5.503721 3.902021 3.377845 2.476385 1.424862 4.796577 2.851852 2.774662 3.233625 3.659240 3.338480 4.713192 5.087370 0.000000 3.398204 4.018375 3.584197 3.346858 2.394915 4.624080 3.360650 2.664968 3.105889 2.087399 4.185943 3.659648 1.804730 2.332897 4.566344 4.224555 3.841595 4.286427 0.979403 0.000000 1.871441 2.510827 2.312061 3.236736 3.679025 5.526555 4.355264 3.880827 2.870782 1.957357 5.282782 2.958679 3.309673 3.915570 3.371243 2.816553 4.764160 5.072782 0.977501 1.601935 0.000000 2.676610 3.222883 1.707960 3.376208 5.289333 6.358174 4.240634 4.421201 3.896173 3.796084 5.052577 3.813362 5.072942 5.965636 3.897997 3.467840 6.048391 6.633271 3.954367 4.170373 3.430803 0.000000 3.391562 3.778466 2.409065 4.148892 6.054389 6.875522 4.875988 5.149837 4.736377 4.725659 5.599825 4.591213 5.905369 6.818945 4.522022 4.111079 6.667525 7.254924 4.913026 5.107481 4.356278 0.961908 0.000000 3.206022 3.920869 2.349601 2.680392 5.214896 6.487938 3.584851 3.924672 3.382402 3.439315 4.380034 3.462398 4.856185 5.697395 3.868461 3.660619 6.183319 6.858596 3.866877 4.049234 3.571968 0.974399 1.560923 0.000000 4.362989 5.249233 3.776562 1.644540 5.201959 6.872577 2.640402 3.244400 2.630532 2.985172 3.356228 3.138452 4.564908 5.201653 4.177757 4.340458 6.536298 7.310817 3.865918 3.973848 4.039169 2.836518 3.397609 1.887746 0.000000 5.198815 6.078717 4.575162 2.254550 6.039732 7.644649 3.153009 3.914842 3.247747 3.788977 3.669531 3.702758 5.388757 5.974071 4.703622 4.992697 7.368923 8.177475 4.783465 4.898606 4.978581 3.479683 3.848782 2.509209 0.964259 0.000000 4.713201 5.566513 4.152962 2.156547 4.490270 6.133331 1.655312 2.347444 3.031583 3.128474 2.369017 3.733937 3.860318 4.478837 4.891223 4.963188 5.844092 6.672043 3.774619 3.637746 4.070074 3.232853 3.833845 2.364053 0.995241 1.579580 0.000000 3.421499 3.981687 3.841641 3.826560 7.611299 9.522525 6.983820 6.971681 3.256139 3.619384 7.901542 2.253411 7.023367 7.483545 0.962419 1.581458 8.810629 9.127784 4.336954 5.288687 4.065204 4.804309 5.377220 4.813420 5.081872 5.551117 5.805286 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:1.4891,-2.0799,.7376;1.4391,-2.942,1.1644;1.3937,-1.3945,1.4439;1.5513,1.3924,-.7537;-3.2875,-.5054,-.4406;-4.9758,-1.0508,1.2162;-1.5854,2.3475,.0795;-2.0502,1.5661,-.2801;1.7177,.7194,-1.4776;.9049,.0403,-1.4611;-2.2148,3.073,.1232;2.5396,.1663,-1.2391;-2.6496,.0009,-.9943;-3.0646,.0919,-1.8605;3.5325,-.8594,-.6516;3.0242,-1.5307,-.1529;-4.4012,-1.4096,.5315;-4.6944,-2.3135,.3733;-.0705,-.9821,-1.2786;-1.0065,-.7324,-1.1343;.236,-1.5581,-.5507;1.1867,.0543,2.3245;1.4745,.224,3.2265;1.176,.9085,1.8558;1.0128,2.2525,.5403;1.4104,3.1181,.6902;.0359,2.3918,.4105;4.2524,-1.2932,-1.1205; 0.8721309 0.4484655 0.3982721 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= 1.30D-04 NBF= 522 NBsUse= 522 1.00D-06 EigRej= -1.00D+00 NBFU= 522 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 565 565 565 565 565 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.666518375140 -688.685129234645 -0.018610859505 -688.685212872653 -0.000083638008 -688.685254436749 -0.000041564096 -688.685266090508 -0.000011653759 -688.685266212499 -0.000000121991 -688.685266274267 -0.000000061768 -688.685266275186 -0.000000000919 -688.685266275291 -0.000000000106 -688.685266275 9 6.863835454290e+02 -2.799933521885e+03 8.330544484438e+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. PT1953S Tue Aug 1 13:13:01 2023 -19.30456 -19.27677 -19.27388 -19.27267 -19.26523 -19.26215 -19.25945 -19.25556 -19.25215 -1.21189 -1.16809 -1.16526 -1.15747 -1.15619 -1.15020 -1.14124 -1.13915 -1.13386 -0.71553 -0.70254 -0.69040 -0.68693 -0.68346 -0.68216 -0.67717 -0.67230 -0.67010 -0.66555 -0.58327 -0.57453 -0.55958 -0.54660 -0.53582 -0.52508 -0.52221 -0.51341 -0.50432 -0.47849 -0.47073 -0.46579 -0.46549 -0.46248 -0.45783 -0.45127 -0.44667 -0.12853 -0.10850 -0.09354 -0.07899 -0.07228 -0.05821 -0.05437 -0.03505 -0.02252 -0.02061 -0.01019 -0.00175 0.00653 0.01082 0.01695 0.01746 0.02420 0.02850 0.03258 0.04396 0.04816 0.05330 0.05788 0.06868 0.07462 0.08154 0.09119 0.09391 0.09735 0.09819 0.09989 0.11006 0.11898 0.12208 0.12808 0.13267 0.14048 0.14562 0.15001 0.15492 0.15695 0.16352 0.17195 0.17570 0.18197 0.18282 0.19546 0.21652 0.22538 0.22709 0.24937 0.29697 0.30654 0.31502 0.32387 0.34859 0.35072 0.35882 0.36657 0.36873 0.37530 0.38572 0.39480 0.39793 0.40484 0.41351 0.41730 0.42016 0.43922 0.44737 0.45558 0.46178 0.46965 0.47166 0.48079 0.49042 0.49783 0.51478 0.52524 0.53657 0.53743 0.55815 0.56954 0.57532 0.58423 0.59659 0.60979 0.61858 0.63007 0.63952 0.65144 0.66206 0.67014 0.67453 0.68421 0.68822 0.70963 0.71903 0.72590 0.73828 0.74267 0.74685 0.75415 0.76179 0.76679 0.77159 0.78512 0.79156 0.79712 0.80577 0.81328 0.82207 0.82768 0.83334 0.84001 0.85280 0.85845 0.87070 0.87662 0.87815 0.88906 0.89453 0.90119 0.90846 0.90890 0.94120 0.94947 0.95999 0.96226 0.96697 0.97185 0.97909 0.98411 0.99629 1.00038 1.00811 1.01380 1.02572 1.02813 1.03436 1.04378 1.05089 1.05789 1.06662 1.07213 1.08675 1.10125 1.10866 1.11609 1.13545 1.13754 1.15771 1.16359 1.16587 1.17394 1.18360 1.19340 1.19793 1.20882 1.21955 1.23301 1.24105 1.25106 1.26112 1.26812 1.29046 1.31481 1.32415 1.33042 1.35406 1.36372 1.36608 1.38201 1.39228 1.39727 1.41151 1.41477 1.42767 1.43619 1.43919 1.44955 1.47359 1.48788 1.50294 1.52041 1.54104 1.55496 1.56635 1.58456 1.59097 1.59678 1.61485 1.63863 1.66578 1.68316 1.74971 1.77466 1.80187 1.83772 1.86837 1.89482 1.96230 1.97988 1.99349 2.02764 2.04063 2.05760 2.09132 2.10073 2.14131 2.17853 2.23772 2.55599 2.57635 2.59786 2.60439 2.61126 2.62101 2.62868 2.63975 2.65749 2.67629 2.69521 2.72392 2.73988 2.75157 2.77954 2.80824 2.82752 2.86374 2.89152 2.91357 2.95374 2.97562 2.98613 3.01684 3.03283 3.05566 3.06489 3.08438 3.10112 3.11726 3.12562 3.13749 3.14949 3.15117 3.16874 3.17143 3.19281 3.20123 3.20759 3.21793 3.22218 3.23776 3.24829 3.26379 3.27099 3.28364 3.29111 3.30388 3.30776 3.32153 3.32744 3.33752 3.34226 3.35810 3.36055 3.38337 3.38868 3.39881 3.40470 3.40805 3.41872 3.43913 3.46074 3.48780 3.55572 3.63783 3.64938 3.67062 3.69843 3.73291 3.74946 3.76677 3.77751 3.81198 3.84362 3.85866 3.86442 3.87483 3.88106 3.88474 3.89951 3.92727 3.95991 3.97403 3.98370 4.00321 4.02101 4.02788 4.03958 4.06955 4.08018 4.10689 4.11448 4.15948 4.18130 4.21386 4.22457 4.25103 4.26714 4.28687 4.29590 4.34174 4.44074 4.47559 4.50122 4.50927 4.52086 4.52870 4.52997 4.53930 4.60167 4.65168 4.68572 4.69639 4.71539 4.72076 4.73503 4.74249 4.75288 4.78036 4.79682 4.86338 4.88543 4.92405 4.94426 4.95472 4.95747 4.98273 4.99557 5.00001 5.01620 5.04642 5.06316 5.07091 5.08605 5.08936 5.09586 5.10048 5.10310 5.10633 5.11588 5.13131 5.14826 5.15573 5.18179 5.18808 5.21617 5.22394 5.22615 5.24988 5.25714 5.25967 5.26822 5.29103 5.30728 5.31704 5.32229 5.32461 5.33145 5.33781 5.35105 5.36068 5.38297 5.39899 5.41904 5.42099 5.42870 5.43242 5.44550 5.44638 5.44898 5.45382 5.46920 5.47447 5.48856 5.49918 5.53689 5.54612 5.57816 5.59751 5.60348 5.62232 5.64238 5.65396 5.66744 5.67070 5.67604 5.69446 5.73252 5.74201 5.77145 5.77794 6.57072 6.64520 6.78735 6.81327 6.81648 6.84488 6.85948 6.86216 6.86700 6.87736 6.88222 6.88848 6.90281 6.90392 6.91636 6.92879 6.96790 6.97894 7.01581 14.19313 14.20795 14.21603 14.21814 14.22433 14.22821 14.23552 14.24142 14.25249 14.25431 14.26063 14.27903 14.29057 14.29500 14.29664 14.31034 14.31474 14.32013 14.32490 14.33015 14.33439 14.34941 14.35873 14.36207 14.37419 14.39115 14.41818 14.52688 14.53117 14.53333 14.54988 14.55781 14.56505 14.57962 14.59243 14.71392 14.76841 14.88923 14.89966 14.91765 14.91898 14.92155 14.95450 14.96505 14.96752 49.83450 49.84478 49.86458 49.87479 49.88114 49.90625 49.92227 49.92511 49.95336 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 -0.676309 0.281472 0.435865 0.479414 0.487097 0.250947 -0.652234 0.419757 -0.714603 0.579440 0.246040 0.510954 -0.753729 0.266137 -0.607174 0.359363 -0.507623 0.253924 -0.745968 0.450135 0.347431 -0.606376 0.250909 0.356083 -0.733124 0.281924 0.479938 0.260309 1.00000 -2.9389 -0.5102 1.9038 3.5386 1.5936 -26.3264 -45.9188 1.8534 -0.1156 -0.3477 25.1441 -2.7758 -22.3683 1.8534 -0.1156 -0.3477 -130.1587 14.5763 33.2247 -9.3909 -65.7603 1.4281 2.7319 -2.4542 25.2528 15.5105 -805.6184 -474.1092 -390.5639 139.7622 -259.8149 11.8928 -6.1190 80.5847 2.7527 -190.7104 -278.4141 -214.8020 -2.6631 7.2295 -3.6537 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS8 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF117 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6852663 RMSD=6.943e-09 Dipole=-0.8819462,-1.0484721,-0.2471791 Quadrupole=-14.9062042,17.7005618,-2.7943577,4.517727,-3.4263334,3.6486975 PG=C01 [X(H19O9)] 0 -1.1716922367 1.1862761123 2.0888749765 0 -1.828320007 1.0503655824 2.7804797485 0 -1.6603086325 1.3189311388 1.2395108979 0 1.2422373006 1.6320010455 -0.7849044151 0 -0.0565931434 -3.3623623342 -0.0904291443 0 -1.9532766701 -4.8534289025 -0.3595721924 0 0.4188390374 -1.1287360023 -2.5584837695 0 0.4959601052 -1.7716270559 -1.8259023243 0 1.7578824173 1.5679814949 0.0722114861 0 1.4719521272 0.6605600088 0.5378565316 0 0.5229622983 -1.6076808058 -3.3856564763 0 1.4518060427 2.3065658465 0.7039097889 0 0.6762404625 -2.7357050915 -0.2904719965 0 1.4889344977 -3.2529586342 -0.2385362877 0 0.6950067417 3.1810037107 1.7264801932 0 -0.0197878593 2.6432704678 2.1236355251 0 -1.346900104 -4.4593715433 0.2767044135 0 -1.4804021922 -4.9265213251 1.1084615993 0 0.9146813314 -0.4404528851 1.2502130822 0 0.7585482573 -1.2859871891 0.7812526137 0 0.0860206279 -0.1342742544 1.6686427253 0 -2.1092482569 1.5027153573 -0.3981100369 0 -2.8943230305 1.9472097382 -0.731801034 0 -1.420723793 1.5718929733 -1.084114128 0 0.2001410737 1.4518680048 -2.0443091685 0 0.3406616489 2.012770126 -2.8159560532 0 0.2702701207 0.5062097788 -2.3464958555 0 1.0879824389 3.7355430062 2.4078806272