Gaussian 16 GINC-CIBELES2-175 LAMSABHI Optimization basicity/ CONF171 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:-1.5012,-5.4791,1.0081;-1.4265,-6.0408,1.7825;-1.9715,-5.9897,.3455;.1198,-2.2676,.8359;1.1623,-4.0125,.3604;-2.1007,2.7502,-.7618;.9382,3.0202,.9202;.9597,3.4845,1.7601;.0151,-1.3095,1.2039;-.9204,-.9381,1.0338;.0041,2.8982,.6837;.7043,-.6603,.7788;.2893,-3.6225,.2757;-.3612,-4.3095,.5446;1.7831,3.7323,-1.7176;2.7048,3.9096,-1.9178;-1.4495,2.1372,-.4097;-.8694,1.8825,-1.1643;-2.2258,-.2404,.6994;-2.8646,-.136,1.4081;-2.0701,.6449,.3081;.5011,1.4926,-2.1558;1.037,2.3288,-2.1608;.4198,1.1909,-3.0639;1.5971,.3191,.1593;1.5956,1.173,.622;1.34,.534,-.7555;1.6932,3.7555,-.7527; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228779/Gau-15158.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228779/" 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/ CONF171 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 4 4 5 6 7 7 7 7 9 9 10 11 12 13 15 15 15 17 17 18 19 19 22 22 22 25 25 2 3 14 9 13 13 17 8 11 26 28 10 12 19 17 25 14 16 23 28 18 21 22 20 21 23 24 27 26 27 0.9596 0.9597 1.6978 1.0317 1.4758 0.9599 0.9611 0.96 0.9712 1.9833 1.9771 1.0208 1.0379 1.5175 1.9718 1.4629 0.9835 0.9597 1.6501 0.9694 0.9853 1.7684 1.7359 0.9598 0.9804 0.9932 0.9603 1.8931 0.9712 0.9742 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 3 8 8 8 11 11 26 4 4 10 7 4 4 5 16 16 23 6 6 6 11 11 18 17 10 10 20 18 18 18 23 23 24 15 12 12 26 7 22 7 1 1 1 7 7 7 7 7 7 9 9 9 11 13 13 13 15 15 15 17 17 17 17 17 17 18 19 19 19 22 22 22 22 22 22 23 25 25 25 26 27 28 3 14 14 11 26 28 26 28 28 10 12 12 17 5 14 14 23 28 28 11 18 21 18 21 21 22 20 21 21 23 24 27 24 27 27 22 26 27 27 25 25 15 106.4877 124.8427 120.4796 107.1751 125.0692 123.5003 99.5082 102.0063 95.3118 111.8068 111.5582 108.2209 153.1902 116.3517 117.4841 107.069 122.3712 106.9924 104.2262 117.1594 106.4514 116.6885 95.189 111.058 107.4179 163.8037 117.3802 111.5 107.588 103.8706 122.9436 92.3591 107.7816 101.0088 125.3032 163.478 112.6983 112.5984 104.6582 153.006 157.4004 150.3118 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 9 9 9 1 17 9 9 9 1 17 4 10 12 14 21 4 10 12 14 21 13 19 25 13 19 13 19 25 13 19 24 1 6 19 12 24 1 6 19 12 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.4847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 186.1169 175.9487 179.2128 168.5349 179.3434 183.7273 179.7911 180.1508 181.3576 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2 2 3 3 10 10 12 12 8 26 28 8 11 28 8 11 26 4 4 12 12 4 4 10 10 7 7 7 16 28 16 23 6 11 21 6 6 11 11 18 18 17 17 17 18 24 27 18 23 24 12 27 12 26 1 1 1 1 9 9 9 9 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 22 22 22 22 22 22 25 25 25 25 13 13 13 13 13 13 13 13 11 11 11 26 26 26 28 28 28 19 19 19 19 25 25 25 25 17 17 17 23 23 28 28 18 18 18 19 19 19 19 19 19 22 22 22 23 23 23 27 27 27 26 26 27 27 4 5 4 5 5 14 5 14 17 17 17 25 25 25 15 15 15 20 21 20 21 26 27 26 27 6 18 21 22 22 7 7 22 22 22 10 20 10 20 10 20 23 24 27 15 15 15 25 25 25 7 7 22 22 -88.3265 44.9004 127.1457 -99.6275 176.8333 -53.8612 56.0042 -174.6902 -170.3711 -38.9547 58.6065 152.6803 33.7728 -69.3712 -166.1357 -45.9501 54.9668 106.9257 -129.435 -131.2348 -7.5955 -169.9209 73.141 67.3432 -49.5949 -129.1307 -17.6494 93.2695 132.2529 11.0763 -139.1036 -8.1818 137.4314 17.1182 -96.8745 176.1583 -55.2283 -44.3215 84.2919 56.4488 -174.9377 -62.1923 175.4742 39.7563 38.0886 169.9586 -57.1459 -34.499 70.1233 -168.6131 -91.8779 30.8023 94.37 -28.3751 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 572.4618349090 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= 3.65D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 52 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00019 0.00048 0.00070 0.00105 0.00157 0.00183 0.00238 0.00340 0.00515 0.00628 0.00711 0.00890 0.00993 0.01122 0.01195 0.01250 0.01415 0.01579 0.01613 0.02142 0.02262 0.02499 0.02601 0.03060 0.03239 0.03683 0.03987 0.04135 0.04521 0.04962 0.05525 0.05807 0.05943 0.06326 0.06559 0.06792 0.07189 0.07415 0.07744 0.08039 0.08573 0.08864 0.09114 0.09521 0.09741 0.10571 0.10928 0.11755 0.11953 0.12278 0.13009 0.13698 0.14343 0.14736 0.15466 0.16434 0.17391 0.17903 0.18027 0.37766 0.42045 0.43022 0.46273 0.47501 0.48825 0.49613 0.49962 0.50655 0.51088 0.52420 0.55175 0.55335 0.55424 0.55549 0.55559 0.55752 0.56360 0.59988 -2.21776901e-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 1.81962 1.81976 3.25200 1.92972 2.84735 1.81682 1.82240 1.82067 1.84759 3.58211 3.66504 1.90624 1.96596 2.97701 3.59753 2.76902 1.85738 1.81744 3.21689 1.83778 1.86301 3.43122 3.35499 1.81791 1.85142 1.87041 1.82028 3.56601 1.84517 1.84579 1.86412 2.21867 2.19890 1.87699 2.17476 2.15244 1.76268 1.80326 1.63075 1.97508 1.99407 1.88685 2.66642 2.20806 2.16305 1.88665 2.31723 1.88978 1.90557 2.03643 1.85767 2.05563 1.71587 1.87686 1.88486 2.82430 2.18863 2.03261 1.89410 1.80065 2.16724 1.60648 1.88233 1.76097 2.17901 2.74891 1.96119 2.02468 1.82573 2.71765 2.73870 2.57124 3.20005 3.33578 3.03737 3.14868 2.88975 3.14636 3.23757 3.09399 3.16861 3.20035 -1.35414 1.56582 1.72785 -1.63538 1.18046 -2.21631 -1.01425 1.87216 -2.96984 -0.66730 1.01242 2.54568 0.44306 -1.37708 -2.84680 -0.72166 1.06126 1.36692 -2.45831 -2.73040 -0.27246 -2.83244 1.38567 1.23603 -0.82905 -2.26985 -0.29468 1.65898 2.71510 0.25910 -2.89578 -0.26569 2.47390 0.36071 -1.58654 -3.10168 -0.51071 -0.72041 1.87056 1.07458 -2.61764 -1.18002 2.96270 0.59481 0.65692 2.97738 -0.99633 -0.63715 1.17502 -2.99707 -1.55314 0.65768 1.74433 -0.42654 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 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 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 -0.00001 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 -0.00004 0.00004 -0.00016 -0.00000 0.00000 -0.00000 0.00001 -0.00005 0.00003 -0.00000 -0.00004 -0.00002 -0.00031 0.00008 0.00000 -0.00000 -0.00007 -0.00000 -0.00000 -0.00021 0.00022 -0.00000 0.00001 0.00000 -0.00000 -0.00024 -0.00000 0.00001 -0.00003 -0.00007 0.00008 0.00001 0.00002 -0.00009 0.00002 -0.00008 0.00011 0.00006 -0.00002 -0.00003 0.00009 0.00003 0.00004 0.00005 0.00014 0.00002 0.00004 0.00011 -0.00002 -0.00002 0.00005 0.00004 -0.00018 -0.00005 0.00009 -0.00012 0.00000 -0.00010 0.00001 -0.00010 -0.00000 0.00007 0.00010 0.00003 -0.00005 0.00010 0.00001 -0.00018 0.00017 -0.00007 -0.00002 0.00003 -0.00005 -0.00001 0.00015 -0.00005 -0.00034 -0.00001 -0.00010 0.00005 -0.00070 -0.00018 -0.00105 -0.00053 -0.00031 0.00031 -0.00032 0.00030 -0.00006 -0.00001 0.00009 0.00009 0.00004 0.00010 0.00008 -0.00004 -0.00000 -0.00014 -0.00026 -0.00009 -0.00020 0.00037 0.00034 0.00032 0.00028 0.00003 0.00008 -0.00009 0.00031 -0.00005 -0.00035 -0.00003 -0.00039 -0.00052 -0.00054 -0.00009 -0.00005 0.00011 0.00015 0.00014 0.00018 0.00042 0.00051 0.00047 0.00011 0.00005 0.00021 0.00011 -0.00000 0.00012 -0.00014 -0.00003 -0.00018 -0.00019 0.00000 0.00000 -0.00001 0.00000 -0.00005 -0.00000 0.00000 0.00001 0.00002 0.00014 0.00008 0.00001 0.00002 0.00002 -0.00004 -0.00003 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00011 -0.00006 0.00000 -0.00001 0.00000 0.00000 0.00014 0.00000 -0.00001 0.00008 -0.00002 -0.00008 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00003 0.00007 0.00005 0.00002 0.00002 -0.00004 0.00002 -0.00005 -0.00002 -0.00001 -0.00003 0.00001 -0.00003 0.00001 0.00004 0.00001 -0.00000 -0.00001 -0.00000 -0.00002 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00004 0.00001 -0.00005 0.00001 -0.00007 0.00001 -0.00002 -0.00006 -0.00002 0.00003 0.00014 -0.00004 0.00001 0.00026 -0.00004 -0.00004 -0.00003 0.00019 0.00011 -0.00005 -0.00013 0.00011 0.00008 0.00003 0.00001 0.00005 0.00003 0.00004 0.00005 0.00005 0.00004 0.00006 0.00007 0.00009 -0.00003 -0.00003 0.00003 0.00003 -0.00002 -0.00001 -0.00009 -0.00008 -0.00007 -0.00006 -0.00003 -0.00024 -0.00007 0.00012 -0.00002 -0.00006 -0.00003 -0.00009 0.00007 0.00000 0.00003 -0.00004 0.00005 -0.00001 0.00007 0.00006 0.00005 0.00005 0.00006 0.00006 -0.00001 0.00000 -0.00001 -0.00003 -0.00008 -0.00003 -0.00001 0.00000 -0.00000 -0.00005 0.00005 -0.00020 -0.00000 0.00000 0.00000 0.00002 0.00009 0.00010 0.00001 -0.00002 -0.00001 -0.00035 0.00005 -0.00000 -0.00000 -0.00006 -0.00000 -0.00001 -0.00010 0.00016 -0.00000 0.00001 0.00000 -0.00000 -0.00010 0.00000 -0.00001 0.00006 -0.00009 0.00001 0.00002 -0.00000 -0.00008 0.00003 -0.00008 0.00011 0.00003 0.00005 0.00002 0.00011 0.00005 -0.00000 0.00007 0.00009 -0.00000 0.00003 0.00008 -0.00001 -0.00006 0.00006 0.00009 -0.00017 -0.00006 0.00008 -0.00012 -0.00001 -0.00009 0.00001 -0.00010 -0.00001 0.00006 0.00011 0.00007 -0.00004 0.00005 0.00002 -0.00025 0.00018 -0.00010 -0.00008 0.00001 -0.00003 0.00013 0.00011 -0.00004 -0.00008 -0.00005 -0.00014 0.00002 -0.00051 -0.00007 -0.00110 -0.00066 -0.00021 0.00038 -0.00028 0.00031 -0.00001 0.00002 0.00013 0.00014 0.00009 0.00014 0.00013 0.00003 0.00008 -0.00017 -0.00029 -0.00005 -0.00017 0.00035 0.00033 0.00023 0.00021 -0.00004 0.00002 -0.00012 0.00008 -0.00012 -0.00023 -0.00005 -0.00045 -0.00056 -0.00063 -0.00002 -0.00005 0.00014 0.00011 0.00019 0.00016 0.00049 0.00058 0.00052 0.00016 0.00011 0.00027 0.00010 -0.00000 0.00011 -0.00016 -0.00011 -0.00020 -0.00020 1.81962 1.81976 3.25195 1.92976 2.84715 1.81681 1.82240 1.82067 1.84761 3.58220 3.66514 1.90625 1.96595 2.97700 3.59718 2.76908 1.85738 1.81743 3.21683 1.83778 1.86300 3.43112 3.35515 1.81791 1.85143 1.87042 1.82028 3.56591 1.84517 1.84579 1.86418 2.21858 2.19890 1.87700 2.17476 2.15236 1.76271 1.80318 1.63086 1.97511 1.99412 1.88687 2.66652 2.20811 2.16305 1.88672 2.31732 1.88978 1.90559 2.03651 1.85766 2.05558 1.71593 1.87695 1.88468 2.82425 2.18871 2.03249 1.89409 1.80056 2.16725 1.60638 1.88232 1.76103 2.17912 2.74898 1.96116 2.02473 1.82575 2.71740 2.73888 2.57115 3.19998 3.33579 3.03734 3.14881 2.88986 3.14632 3.23749 3.09394 3.16846 3.20037 -1.35465 1.56574 1.72676 -1.63603 1.18025 -2.21593 -1.01454 1.87247 -2.96984 -0.66728 1.01256 2.54582 0.44315 -1.37694 -2.84667 -0.72163 1.06135 1.36675 -2.45860 -2.73046 -0.27263 -2.83208 1.38600 1.23626 -0.82884 -2.26990 -0.29467 1.65886 2.71518 0.25898 -2.89601 -0.26573 2.47345 0.36015 -1.58717 -3.10170 -0.51076 -0.72027 1.87067 1.07477 -2.61747 -1.17953 2.96328 0.59532 0.65708 2.97749 -0.99606 -0.63705 1.17502 -2.99696 -1.55330 0.65757 1.74413 -0.42674 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.001215 0.000262 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.038542e-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 4 4 5 6 7 7 7 7 9 9 10 11 12 13 15 15 15 17 17 18 19 19 22 22 22 25 25 2 3 14 9 13 13 17 8 11 26 28 10 12 19 17 25 14 16 23 28 18 21 22 20 21 23 24 27 26 27 0.9629 0.963 1.7209 1.0212 1.5068 0.9614 0.9644 0.9635 0.9777 1.8956 1.9395 1.0087 1.0403 1.5754 1.9037 1.4653 0.9829 0.9617 1.7023 0.9725 0.9859 1.8157 1.7754 0.962 0.9797 0.9898 0.9633 1.8871 0.9764 0.9768 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 3 8 8 8 11 11 26 4 4 10 7 4 4 5 16 16 23 6 6 6 11 11 18 17 10 10 20 18 18 18 23 23 24 15 12 12 26 7 22 7 1 1 1 7 7 7 7 7 7 9 9 9 11 13 13 13 15 15 15 17 17 17 17 17 17 18 19 19 19 22 22 22 22 22 22 23 25 25 25 26 27 28 3 14 14 11 26 28 26 28 28 10 12 12 17 5 14 14 23 28 28 11 18 21 18 21 21 22 20 21 21 23 24 27 24 27 27 22 26 27 27 25 25 15 106.8062 127.1206 125.9876 107.5434 124.6046 123.3257 100.994 103.319 93.4349 113.1635 114.2518 108.1083 152.7745 126.5123 123.9335 108.0971 132.7673 108.2763 109.1809 116.6789 106.4365 117.7792 98.3122 107.5362 107.9942 161.8207 125.3994 116.4601 108.5241 103.1694 124.1737 92.0446 107.8496 100.8962 124.8483 157.5009 112.3682 116.0057 104.6064 155.7097 156.916 147.3213 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A43 A44 A45 A46 A47 A48 A49 A50 A51 9 9 9 1 17 9 9 9 1 4 10 12 14 21 4 10 12 14 13 19 25 13 19 13 19 25 13 24 1 6 19 12 24 1 6 19 -1 -1 -1 -1 -1 -2 -2 -2 -2 183.3496 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 191.1258 174.0282 180.4061 165.5707 180.273 185.4993 177.2725 181.5478 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2 2 3 3 10 10 12 12 8 26 28 8 11 28 8 11 26 4 4 12 12 4 4 10 10 7 7 7 16 28 16 23 6 11 21 6 6 11 11 18 18 17 17 17 18 24 27 18 23 24 12 27 12 1 1 1 1 9 9 9 9 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 22 22 22 22 22 22 25 25 25 13 13 13 13 13 13 13 13 11 11 11 26 26 26 28 28 28 19 19 19 19 25 25 25 25 17 17 17 23 23 28 28 18 18 18 19 19 19 19 19 19 22 22 22 23 23 23 27 27 27 26 26 27 4 5 4 5 5 14 5 14 17 17 17 25 25 25 15 15 15 20 21 20 21 26 27 26 27 6 18 21 22 22 7 7 22 22 22 10 20 10 20 10 20 23 24 27 15 15 15 25 25 25 7 7 22 -77.5864 89.7147 98.9987 -93.7003 67.6352 -126.9854 -58.1123 107.267 -170.1591 -38.2335 58.0076 145.8565 25.3854 -78.9007 -163.1096 -41.3482 60.8058 78.319 -140.851 -156.4406 -15.6106 -162.2867 79.393 70.8192 -47.5011 -130.053 -16.8841 95.0527 155.5638 14.8453 -165.916 -15.2227 141.7441 20.667 -90.9021 -177.7133 -29.2618 -41.2763 107.1753 61.569 -149.9795 -67.6099 169.7503 34.0798 37.6386 170.5914 -57.0854 -36.5059 67.3236 -171.7196 -88.9885 37.682 99.943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0230452282 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 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3.72585 3.73328 3.74236 3.76327 3.77054 3.78109 3.78372 3.79733 3.81189 3.82072 4.80949 4.83081 4.83401 4.84370 4.84563 4.87978 4.88604 4.92965 4.95347 5.19370 5.20838 5.22819 5.24136 5.27757 5.32179 5.32751 5.34194 5.49367 5.51048 5.51799 5.54170 5.54422 5.54943 5.55202 5.55862 5.69667 5.74197 49.71392 49.73829 49.74533 49.75614 49.76849 49.77955 49.79010 49.79649 49.82921 1-A. -2.5672 0.9738 -0.0064 2.7457 28.9735 -37.8965 -45.0802 2.6524 3.1685 3.5188 46.9746 -19.8954 -27.0791 2.6524 3.1685 3.5188 -333.7323 28.2997 -8.5785 17.5622 -48.9108 3.6902 23.6683 2.6599 -0.9144 8.3293 -285.0943 -397.2845 -243.6288 -82.6379 228.4415 20.1056 8.7508 42.7827 34.6696 -451.4651 -438.3444 -138.4091 -5.3991 -48.2158 8.2109 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 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3.423127 0.000000 8.866170 9.109257 9.493026 5.724881 7.809702 3.977173 0.963456 0.000000 4.604681 5.124929 5.215732 1.021162 3.207375 5.096178 4.322641 4.745771 0.000000 5.284099 5.906392 5.791940 1.694317 3.640950 4.420224 4.289224 4.726114 1.008740 0.000000 8.676763 9.046734 9.304581 5.157122 7.126478 2.490547 0.977700 1.565892 4.186691 3.929481 0.000000 5.215317 5.605450 5.931021 1.731418 3.666090 4.759201 3.611969 4.149599 1.040344 1.658984 3.602745 0.000000 2.703684 3.375687 3.358878 1.506753 0.961420 7.249636 6.726273 7.196831 2.526869 3.069135 6.634221 3.123471 0.000000 1.720886 2.426658 2.415844 2.211288 1.573991 8.100631 7.339871 7.728331 3.168936 3.797712 7.320778 3.788773 0.982883 0.000000 10.172557 10.388794 10.969194 6.783666 8.270418 4.046298 2.807571 3.541104 6.045764 6.039599 3.054621 5.116037 8.031342 8.767512 0.000000 10.779928 10.928122 11.606040 7.529690 8.959567 4.966355 3.497695 4.107565 6.822540 6.895235 3.888916 5.853549 8.733328 9.432476 0.961745 0.000000 8.764226 9.290591 9.341918 5.018570 6.701074 0.964373 2.808958 3.456333 4.181347 3.575648 1.903733 3.800701 6.380719 7.216831 3.747588 4.703438 0.000000 8.707273 9.197859 9.352702 4.951694 6.441098 1.562041 2.969442 3.795884 4.213979 3.736999 2.266888 3.676146 6.229096 7.106912 3.229916 4.184186 0.985864 0.000000 6.668472 7.366026 7.078446 3.180078 4.781960 3.394474 4.424291 4.871114 2.571475 1.575366 3.747973 2.953073 4.375778 5.160973 6.048323 6.984403 2.774274 3.164853 0.000000 7.004980 7.758754 7.297511 3.806602 5.317460 3.770003 5.071121 5.398389 3.267713 2.272223 4.340120 3.797533 4.886418 5.596848 6.828769 7.773622 3.334670 3.881376 0.961999 0.000000 7.456942 8.098318 7.925011 3.818745 5.483380 2.420547 3.789168 4.289866 3.075733 2.194784 3.000679 3.150900 5.109438 5.924640 5.279232 6.231335 1.815721 2.318349 0.979729 1.576128 0.000000 8.602821 8.976328 9.368361 5.054025 6.186451 3.262360 3.501427 4.461941 4.519034 4.376538 3.254617 3.724984 6.132610 7.006551 2.644017 3.438083 2.729426 1.775385 4.318912 5.190315 3.711464 0.000000 9.241778 9.547179 10.032922 5.750716 6.989587 3.501795 3.231885 4.169905 5.143855 5.069682 3.156277 4.261413 6.883272 7.709513 1.702303 2.458893 3.070301 2.220894 5.043908 5.893098 4.354756 0.989781 0.000000 8.935038 9.320700 9.708035 5.491398 6.309485 3.837631 4.460458 5.420921 5.097257 4.944518 4.192267 4.357658 6.400407 7.304715 3.257354 3.925145 3.434356 2.449701 4.840112 5.693036 4.295360 0.963252 1.578606 0.000000 6.366318 6.617325 7.161461 3.112136 4.730774 4.499727 2.814362 3.524824 2.501707 2.927813 3.036237 1.465303 4.341669 4.996995 3.809187 4.470099 3.567057 3.212282 3.823372 4.735220 3.652170 2.811796 3.105032 3.535483 0.000000 7.006281 7.236542 7.763831 3.772273 5.590161 4.187955 1.895571 2.568226 2.984078 3.287366 2.292588 2.046821 5.113339 5.719078 3.336596 3.999008 3.296696 3.100630 3.991754 4.834657 3.664773 2.987075 3.041328 3.856457 0.976421 0.000000 6.972867 7.267950 7.773939 3.585293 4.949175 4.095594 3.006703 3.872372 3.052748 3.269555 3.069966 2.087160 4.725887 5.489595 3.326873 4.035789 3.227233 2.636667 3.868359 4.817763 3.563402 1.887051 2.290579 2.562442 0.976751 1.545463 0.000000 9.781890 9.989707 10.550148 6.431192 8.106935 3.895259 1.939457 2.596715 5.614931 5.630490 2.364542 4.715096 7.759936 8.443968 0.972513 1.567598 3.506621 3.202820 5.702045 6.446821 4.955058 2.989356 2.220690 3.782221 3.468444 2.791992 3.217360 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:-6.0096,-.9308,.3601;-6.225,-1.8295,.6306;-6.7459,-.3737,.6335;-2.4324,.1566,-.101;-3.8558,-.1469,-1.7744;3.0648,2.3446,-.1343;2.4544,-.4206,1.7891;2.5086,-.3394,2.7476;-1.5818,.331,.4364;-1.1976,1.2511,.2837;2.4862,.482,1.4146;-.8256,-.3656,.2775;-3.7342,-.0753,-.8234;-4.5558,-.3911,-.3859;4.1305,-1.5588,-.1544;4.6654,-2.3567,-.1073;2.3334,1.7269,-.0176;2.3849,1.0887,-.7672;-.3213,2.5321,.0136;-.519,3.4192,.329;.6504,2.4068,.0257;2.3245,-.4145,-1.7099;3.0746,-.9434,-1.3393;2.3822,-.4533,-2.6707;.3448,-1.2315,.112;.976,-1.1487,.8523;.8824,-1.0765,-.6886;3.7546,-1.3912,.7267; 1.2153076 0.2908724 0.2697538 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= 318 318 318 318 318 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= 3.92D-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= 318 318 318 318 318 MxSgAt= 28 MxSgA2= 28. 1 -1.01000066e+00 3.83127973e-01 -2.50973335e-03 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 0.001431121 0.003067195 -0.000628359 -0.000097140 -0.002045891 0.003470363 -0.002396481 -0.002030210 -0.002719755 -0.000132756 0.001975030 0.000784455 0.003049163 -0.001732688 -0.000636005 -0.002332566 0.002153392 -0.000997331 0.003148168 -0.002480462 -0.003979566 0.000448875 0.001896362 0.003097012 -0.000262726 -0.000648416 0.000051211 0.001998423 -0.000929348 0.000285815 -0.004687746 -0.000496649 -0.000521137 -0.001185259 -0.001255017 0.000938394 -0.000770513 0.000971733 -0.000284847 -0.000553912 -0.001382717 0.000167888 -0.001725462 -0.001110543 -0.000864038 0.002952218 0.001742901 -0.001170272 0.002169979 -0.000891760 0.002962661 0.000703758 -0.000093660 -0.002045314 0.000836627 -0.001160323 -0.000439754 -0.003131684 0.000119632 0.001859330 -0.000509834 0.002329150 -0.000751423 -0.000277380 -0.001282199 0.002944664 0.000676028 0.000740923 -0.001402078 -0.000366248 -0.001331120 -0.002865333 0.000808757 -0.000897504 0.000206067 0.000543977 0.003276649 0.001166937 -0.000411344 0.001016635 -0.002798232 0.000073958 0.000478903 0.004168646 0.004687746 0.001817377 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.658730042855 -688.658730432387 -0.000000389533 -688.658730433602 -0.000000001215 -688.658730436972 -0.000000003370 -688.658730437193 -0.000000000221 -688.658730437188 0.000000000005 -688.658730437 6 6.864487836098e+02 -2.749883401610e+03 8.081691928621e+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) PT18646S Tue Aug 1 12:32:13 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 -0.605125 0.305210 0.304377 0.505114 0.297443 0.312752 -0.663346 0.328560 -0.659851 0.458849 0.326096 0.487610 -0.710187 0.471183 -0.604466 0.299892 -0.669773 0.372984 -0.658855 0.303076 0.395886 -0.741428 0.403444 0.337167 -0.618501 0.343277 0.338342 0.340271 1.00000 -19.29514 -19.27329 -19.26866 -19.26526 -19.26237 -19.26165 -19.25582 -19.25519 -19.24884 -1.20167 -1.16868 -1.15697 -1.15412 -1.15363 -1.14650 -1.14306 -1.13821 -1.13244 -0.71711 -0.70324 -0.69433 -0.68199 -0.68005 -0.67496 -0.67382 -0.67180 -0.66310 -0.65980 -0.57667 -0.56905 -0.55110 -0.54003 -0.53566 -0.52673 -0.51565 -0.50345 -0.49934 -0.47289 -0.46678 -0.46390 -0.45916 -0.45401 -0.45308 -0.45209 -0.44292 -0.12441 -0.09938 -0.08522 -0.07993 -0.07109 -0.05685 -0.05288 -0.03036 -0.01283 -0.00770 -0.00314 0.00055 0.00838 0.01125 0.01742 0.01927 0.02619 0.03432 0.04010 0.04791 0.05214 0.05930 0.06207 0.06972 0.07415 0.08318 0.08715 0.09502 0.09880 0.10285 0.10935 0.11227 0.11976 0.12842 0.12976 0.13275 0.13587 0.14241 0.14912 0.15544 0.16571 0.16746 0.17261 0.18839 0.19185 0.19960 0.21590 0.22156 0.22524 0.25072 0.25853 0.28624 0.31434 0.32635 0.34562 0.37123 0.38777 0.39095 0.39685 0.39912 0.40643 0.42040 0.43454 0.43516 0.44043 0.45270 0.45490 0.47444 0.47555 0.49509 0.50446 0.51100 0.52526 0.56094 0.77972 0.79366 0.79445 0.79637 0.81011 0.83156 0.83904 0.84934 0.85209 0.85865 0.87326 0.88081 0.88648 0.89915 0.90215 0.91129 0.91723 0.92621 0.93426 0.93507 0.94229 0.95443 0.95762 0.96871 0.97532 0.99769 1.03113 1.09900 1.10384 1.11620 1.13006 1.13251 1.14092 1.14459 1.16727 1.16959 1.18450 1.20058 1.20599 1.22628 1.23268 1.24792 1.26134 1.26435 1.29124 1.30387 1.31804 1.31871 1.33700 1.36031 1.36543 1.37530 1.38634 1.38973 1.41573 1.43446 1.45158 1.46320 1.47187 1.48410 1.48824 1.54196 1.55830 1.56211 1.59202 1.59505 1.62640 1.66416 1.67882 1.72348 1.75399 1.78180 1.83026 1.85418 1.88216 1.89658 1.89882 1.90268 1.91105 1.92469 1.95603 1.96659 2.07044 2.09862 2.10396 2.12887 2.16203 2.18269 2.18963 2.19751 2.22838 2.23838 2.26054 2.27496 2.32528 2.33910 2.35994 2.37365 2.40053 2.41305 2.42989 2.46207 2.50423 2.54122 2.55075 2.58643 2.59386 2.60400 2.64429 2.67473 2.69067 2.72001 2.93956 2.94274 2.94399 2.96158 2.96253 2.98742 2.99674 3.00615 3.00853 3.01094 3.02056 3.02936 3.02999 3.03344 3.05561 3.11520 3.13279 3.15116 3.16592 3.17508 3.18456 3.18530 3.19068 3.21734 3.24271 3.25627 3.54043 3.55887 3.56575 3.57397 3.57908 3.58487 3.59881 3.60117 3.61360 3.71938 3.73117 3.75042 3.75951 3.77145 3.77830 3.78442 3.78834 3.80471 3.82041 4.80578 4.81934 4.82599 4.83590 4.85084 4.88236 4.89248 4.92511 4.93411 5.19937 5.20586 5.23040 5.23712 5.28015 5.30490 5.33032 5.33641 5.49256 5.50735 5.51034 5.53003 5.53901 5.54544 5.55278 5.55911 5.65760 5.73763 49.71647 49.73848 49.74203 49.76255 49.76867 49.77914 49.78715 49.80032 49.83050 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 -0.622876 0.309497 0.308035 0.555784 0.302714 0.311874 -0.668713 0.330079 -0.690104 0.464265 0.329804 0.503932 -0.748421 0.485261 -0.637860 0.324371 -0.646793 0.356275 -0.684410 0.320489 0.387830 -0.719784 0.386100 0.337756 -0.630439 0.345185 0.346335 0.343813 1.00000 -6.01496949e-01 3.36943717e-01 7.29388816e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5289 0.8564 0.1854 1.7622 30.2370 -36.9403 -40.2374 5.0607 -0.8768 1.4178 45.8839 -21.2934 -24.5905 5.0607 -0.8768 1.4178 -312.8505 36.2649 -8.0329 20.5331 -88.8712 36.2287 24.6678 -9.8980 12.6736 5.8302 -382.2882 -403.4435 -184.1660 247.9882 -293.0248 7.8614 20.7497 44.2213 7.8547 -334.6808 -469.9505 -167.6503 -62.7979 -32.7862 -8.2875 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.6587304 3.805E-9 6.249E-6 -15.588236,30.3491924,-14.7609564,4.6318549,-2.3873438,-13.1097803 C01 [X(H19O9)] -0.4373558 -0.4979483 0.203512 0.000009057 -0.000012266 0.000010026 0.000007700 0.000006177 -0.000004881 -0.000014233 0.000006638 -0.000006042 -0.000006594 -0.000008911 0.000008357 -0.000000214 0.000000559 0.000000694 -0.000001955 0.000002041 0.000000824 0.000003040 -0.000004654 0.000004901 0.000000247 0.000002109 0.000003948 0.000006343 -0.000000607 -0.000009268 -0.000003563 -0.000000607 0.000007025 -0.000007410 0.000005881 -0.000013738 0.000002953 0.000005392 -0.000002015 0.000002113 0.000000938 -0.000007234 -0.000005593 0.000003862 0.000004003 -0.000000433 -0.000002991 -0.000003513 0.000001067 0.000000512 0.000002145 0.000017221 0.000006969 0.000000749 -0.000012198 -0.000008228 0.000002009 0.000003862 0.000000701 -0.000000537 -0.000001469 0.000003035 -0.000002657 -0.000007198 -0.000007402 -0.000002039 0.000007538 -0.000002150 -0.000002442 -0.000008615 0.000001856 0.000001301 -0.000000991 0.000002303 -0.000000486 0.000002593 0.000004015 -0.000015877 0.000006697 -0.000006153 0.000013366 -0.000004971 -0.000003341 0.000011359 0.000005006 0.000004322 0.000000021 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:-.162,-5.7993,1.8816;.6841,-6.088,2.2393;-.8404,-6.3381,2.302;-.6043,-2.3235,.498;-.549,-4.1529,-.7545;-1.7953,3.2754,-.9991;.8134,2.7122,1.1446;.7396,3.0192,2.0548;-.6288,-1.3481,.7992;-1.4669,-.8653,.5126;-.0683,2.8004,.7314;.19,-.7851,.4913;-.6015,-3.7852,.1323;-.4361,-4.511,.774;2.2345,3.6275,-1.0972;3.1136,4.0145,-1.1461;-1.3157,2.5037,-.6758;-.6758,2.2562,-1.3837;-2.5736,.1178,-.0265;-3.4827,.1584,.2855;-2.2801,1.0255,-.2494;.7969,1.7075,-2.2096;1.4477,2.4264,-2.0116;.8486,1.5137,-3.1517;1.2481,.1425,.0824;1.2745,.9445,.6387;1.1925,.4791,-.8328;2.0005,3.5197,-.1594; Gaussian 16 GINC-CIBELES2-175 LAMSABHI Optimization basicity/ CONF171 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:-.162,-5.7993,1.8816;.6841,-6.088,2.2393;-.8404,-6.3381,2.302;-.6043,-2.3235,.498;-.549,-4.1529,-.7545;-1.7953,3.2754,-.9991;.8134,2.7122,1.1446;.7396,3.0192,2.0548;-.6288,-1.3481,.7992;-1.4669,-.8653,.5126;-.0683,2.8004,.7314;.19,-.7851,.4913;-.6015,-3.7852,.1323;-.4361,-4.511,.774;2.2345,3.6275,-1.0972;3.1136,4.0145,-1.1461;-1.3157,2.5037,-.6758;-.6758,2.2562,-1.3837;-2.5736,.1178,-.0265;-3.4827,.1584,.2855;-2.2801,1.0255,-.2494;.7969,1.7075,-2.2096;1.4477,2.4264,-2.0116;.8486,1.5137,-3.1517;1.2481,.1425,.0824;1.2745,.9445,.6387;1.1925,.4791,-.8328;2.0005,3.5197,-.1594; Optimization basicity/ CONF171 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/CONF171/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 4 4 5 6 7 7 7 7 9 9 10 11 12 13 15 15 15 17 17 18 19 19 22 22 22 25 25 2 3 14 9 13 13 17 8 11 26 28 10 12 19 17 25 14 16 23 28 18 21 22 20 21 23 24 27 26 27 0.9629 0.963 1.7209 1.0212 1.5068 0.9614 0.9644 0.9635 0.9777 1.8956 1.9395 1.0087 1.0403 1.5754 1.9037 1.4653 0.9829 0.9617 1.7023 0.9725 0.9859 1.8157 1.7754 0.962 0.9797 0.9898 0.9633 1.8871 0.9764 0.9768 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 3 8 8 8 11 11 26 4 4 10 7 4 4 5 16 16 23 6 6 6 11 11 18 17 10 10 20 18 18 18 23 23 24 15 12 12 26 7 22 7 1 1 1 7 7 7 7 7 7 9 9 9 11 13 13 13 15 15 15 17 17 17 17 17 17 18 19 19 19 22 22 22 22 22 22 23 25 25 25 26 27 28 3 14 14 11 26 28 26 28 28 10 12 12 17 5 14 14 23 28 28 11 18 21 18 21 21 22 20 21 21 23 24 27 24 27 27 22 26 27 27 25 25 15 106.8062 127.1206 125.9876 107.5434 124.6046 123.3257 100.994 103.319 93.4349 113.1635 114.2518 108.1083 152.7745 126.5123 123.9335 108.0971 132.7673 108.2763 109.1809 116.6789 106.4365 117.7792 98.3122 107.5362 107.9942 161.8207 125.3994 116.4601 108.5241 103.1694 124.1737 92.0446 107.8496 100.8962 124.8483 157.5009 112.3682 116.0057 104.6064 155.7097 156.916 147.3213 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 9 9 9 1 17 9 9 9 1 17 4 10 12 14 21 4 10 12 14 21 13 19 25 13 19 13 19 25 13 19 24 1 6 19 12 24 1 6 19 12 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 183.3496 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 191.1258 174.0282 180.4061 165.5707 180.273 185.4993 177.2725 181.5478 183.3666 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2 2 3 3 10 10 12 12 8 26 28 8 11 28 8 11 26 4 4 12 12 4 4 10 10 7 7 7 16 28 16 23 6 11 21 6 6 11 11 18 18 17 17 17 18 24 27 18 23 24 12 27 12 26 1 1 1 1 9 9 9 9 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 22 22 22 22 22 22 25 25 25 25 13 13 13 13 13 13 13 13 11 11 11 26 26 26 28 28 28 19 19 19 19 25 25 25 25 17 17 17 23 23 28 28 18 18 18 19 19 19 19 19 19 22 22 22 23 23 23 27 27 27 26 26 27 27 4 5 4 5 5 14 5 14 17 17 17 25 25 25 15 15 15 20 21 20 21 26 27 26 27 6 18 21 22 22 7 7 22 22 22 10 20 10 20 10 20 23 24 27 15 15 15 25 25 25 7 7 22 22 -77.5864 89.7147 98.9987 -93.7003 67.6352 -126.9854 -58.1123 107.267 -170.1591 -38.2335 58.0076 145.8565 25.3854 -78.9007 -163.1096 -41.3482 60.8058 78.319 -140.851 -156.4406 -15.6106 -162.2867 79.393 70.8192 -47.5011 -130.053 -16.8841 95.0527 155.5638 14.8453 -165.916 -15.2227 141.7441 20.667 -90.9021 -177.7133 -29.2618 -41.2763 107.1753 61.569 -149.9795 -67.6099 169.7503 34.0798 37.6386 170.5914 -57.0854 -36.5059 67.3236 -171.7196 -88.9885 37.682 99.943 -24.4389 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00014 0.00039 0.00045 0.00053 0.00067 0.00069 0.00072 0.00083 0.00089 0.00091 0.00113 0.00135 0.00185 0.00345 0.00461 0.00520 0.00584 0.00621 0.00640 0.00718 0.00767 0.00780 0.00857 0.00914 0.00985 0.01000 0.01068 0.01142 0.01209 0.01263 0.01322 0.01364 0.01459 0.01557 0.01715 0.01741 0.01788 0.01859 0.01972 0.02004 0.02036 0.02186 0.02316 0.02501 0.02682 0.03015 0.03309 0.03837 0.04256 0.05029 0.05126 0.06056 0.06202 0.06297 0.07241 0.07976 0.08491 0.09369 0.10337 0.32252 0.37314 0.38198 0.41112 0.41945 0.43795 0.45122 0.45590 0.46787 0.47002 0.48675 0.53200 0.53554 0.53561 0.53635 0.54086 0.54092 0.54195 0.54355 Angle between quadratic step and forces= 73.36 degrees. 1 2 0.00061212 0.00000043 0.00000052 0.00000011 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 1.81962 1.81976 3.25200 1.92972 2.84735 1.81682 1.82240 1.82067 1.84759 3.58211 3.66504 1.90624 1.96596 2.97701 3.59753 2.76902 1.85738 1.81744 3.21689 1.83778 1.86301 3.43122 3.35499 1.81791 1.85142 1.87041 1.82028 3.56601 1.84517 1.84579 1.86412 2.21867 2.19890 1.87699 2.17476 2.15244 1.76268 1.80326 1.63075 1.97508 1.99407 1.88685 2.66642 2.20806 2.16305 1.88665 2.31723 1.88978 1.90557 2.03643 1.85767 2.05563 1.71587 1.87686 1.88486 2.82430 2.18863 2.03261 1.89410 1.80065 2.16724 1.60648 1.88233 1.76097 2.17901 2.74891 1.96119 2.02468 1.82573 2.71765 2.73870 2.57124 3.20005 3.33578 3.03737 3.14868 2.88975 3.14636 3.23757 3.09399 3.16861 3.20035 -1.35414 1.56582 1.72785 -1.63538 1.18046 -2.21631 -1.01425 1.87216 -2.96984 -0.66730 1.01242 2.54568 0.44306 -1.37708 -2.84680 -0.72166 1.06126 1.36692 -2.45831 -2.73040 -0.27246 -2.83244 1.38567 1.23603 -0.82905 -2.26985 -0.29468 1.65898 2.71510 0.25910 -2.89578 -0.26569 2.47390 0.36071 -1.58654 -3.10168 -0.51071 -0.72041 1.87056 1.07458 -2.61764 -1.18002 2.96270 0.59481 0.65692 2.97738 -0.99633 -0.63715 1.17502 -2.99707 -1.55314 0.65768 1.74433 -0.42654 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 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00000 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0.00000 0.00001 0.00000 0.00004 0.00077 0.00032 -0.00006 0.00006 0.00028 -0.00066 -0.00016 0.00001 0.00000 -0.00005 -0.00000 -0.00003 0.00058 0.00012 -0.00000 -0.00004 -0.00000 -0.00000 -0.00029 -0.00001 -0.00000 0.00015 0.00031 -0.00050 -0.00003 0.00015 -0.00009 0.00004 -0.00034 0.00022 -0.00003 0.00013 0.00014 0.00072 -0.00006 -0.00028 0.00001 0.00003 -0.00002 0.00007 -0.00019 0.00002 -0.00005 0.00013 0.00062 -0.00059 -0.00045 0.00037 0.00004 -0.00002 -0.00012 0.00004 -0.00005 -0.00001 0.00002 0.00009 0.00030 -0.00007 -0.00016 0.00006 -0.00100 0.00076 -0.00035 -0.00013 0.00005 0.00019 0.00010 -0.00040 0.00013 0.00043 -0.00001 0.00020 0.00018 0.00075 -0.00065 0.00015 -0.00125 0.00182 0.00012 0.00162 -0.00008 0.00019 0.00037 0.00053 0.00015 0.00006 0.00036 0.00085 0.00044 0.00049 -0.00176 -0.00091 -0.00160 -0.00075 0.00108 0.00111 0.00084 0.00087 -0.00040 -0.00037 -0.00078 -0.00044 -0.00058 -0.00019 -0.00008 -0.00135 -0.00120 -0.00176 0.00058 0.00143 0.00100 0.00185 0.00109 0.00194 0.00107 0.00118 0.00107 0.00082 0.00077 0.00089 -0.00006 -0.00019 -0.00013 -0.00042 -0.00062 -0.00049 -0.00034 -0.00000 0.00000 -0.00006 0.00005 -0.00021 0.00000 0.00001 0.00000 0.00004 0.00077 0.00032 -0.00006 0.00006 0.00028 -0.00066 -0.00016 0.00001 0.00000 -0.00005 -0.00000 -0.00003 0.00058 0.00012 -0.00000 -0.00004 -0.00000 -0.00000 -0.00029 -0.00001 -0.00000 0.00015 0.00031 -0.00050 -0.00003 0.00015 -0.00009 0.00004 -0.00034 0.00022 -0.00003 0.00013 0.00014 0.00072 -0.00006 -0.00028 0.00001 0.00003 -0.00002 0.00007 -0.00019 0.00002 -0.00005 0.00013 0.00062 -0.00059 -0.00045 0.00037 0.00004 -0.00002 -0.00012 0.00004 -0.00005 -0.00001 0.00002 0.00009 0.00030 -0.00007 -0.00016 0.00006 -0.00100 0.00076 -0.00035 -0.00013 0.00005 0.00019 0.00010 -0.00040 0.00013 0.00043 -0.00001 0.00020 0.00018 0.00075 -0.00065 0.00015 -0.00125 0.00182 0.00012 0.00162 -0.00008 0.00019 0.00037 0.00053 0.00015 0.00006 0.00036 0.00085 0.00044 0.00049 -0.00176 -0.00091 -0.00160 -0.00075 0.00108 0.00111 0.00084 0.00087 -0.00040 -0.00037 -0.00078 -0.00044 -0.00058 -0.00019 -0.00008 -0.00135 -0.00120 -0.00176 0.00058 0.00143 0.00100 0.00185 0.00109 0.00194 0.00107 0.00118 0.00107 0.00082 0.00077 0.00089 -0.00006 -0.00019 -0.00013 -0.00042 -0.00062 -0.00049 -0.00034 1.81962 1.81976 3.25194 1.92977 2.84714 1.81682 1.82241 1.82067 1.84763 3.58288 3.66536 1.90619 1.96602 2.97729 3.59688 2.76887 1.85739 1.81744 3.21684 1.83778 1.86298 3.43180 3.35511 1.81791 1.85138 1.87041 1.82028 3.56572 1.84516 1.84579 1.86427 2.21899 2.19840 1.87696 2.17491 2.15235 1.76272 1.80291 1.63096 1.97505 1.99420 1.88698 2.66714 2.20800 2.16277 1.88666 2.31725 1.88976 1.90563 2.03624 1.85769 2.05558 1.71600 1.87748 1.88426 2.82385 2.18900 2.03265 1.89408 1.80053 2.16727 1.60643 1.88232 1.76099 2.17911 2.74921 1.96112 2.02452 1.82579 2.71664 2.73946 2.57089 3.19992 3.33583 3.03756 3.14878 2.88935 3.14648 3.23800 3.09397 3.16881 3.20053 -1.35339 1.56517 1.72801 -1.63662 1.18227 -2.21619 -1.01263 1.87208 -2.96965 -0.66693 1.01296 2.54582 0.44311 -1.37672 -2.84595 -0.72123 1.06175 1.36517 -2.45922 -2.73200 -0.27321 -2.83136 1.38678 1.23687 -0.82818 -2.27026 -0.29505 1.65820 2.71466 0.25852 -2.89597 -0.26577 2.47256 0.35951 -1.58830 -3.10111 -0.50929 -0.71940 1.87242 1.07567 -2.61570 -1.17894 2.96388 0.59587 0.65773 2.97815 -0.99544 -0.63721 1.17483 -2.99720 -1.55356 0.65706 1.74384 -0.42688 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.003285 0.000612 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.130530e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 566.6294026178 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) -0.0227079168 0.000000 0.962903 0.000000 0.962974 1.546190 0.000000 3.767114 4.343234 4.407628 0.000000 3.132011 3.772022 3.768568 2.217764 0.000000 9.660054 10.213152 10.209269 5.916721 7.536068 0.000000 8.598864 8.868998 9.272731 5.271276 7.252029 3.423127 0.000000 8.866170 9.109257 9.493026 5.724881 7.809702 3.977173 0.963456 0.000000 4.604681 5.124929 5.215732 1.021162 3.207375 5.096178 4.322641 4.745771 0.000000 5.284099 5.906392 5.791940 1.694317 3.640950 4.420224 4.289224 4.726114 1.008740 0.000000 8.676763 9.046734 9.304581 5.157122 7.126478 2.490547 0.977700 1.565892 4.186691 3.929481 0.000000 5.215317 5.605450 5.931021 1.731418 3.666090 4.759201 3.611969 4.149599 1.040344 1.658984 3.602745 0.000000 2.703684 3.375687 3.358878 1.506753 0.961420 7.249636 6.726273 7.196831 2.526869 3.069135 6.634221 3.123471 0.000000 1.720886 2.426658 2.415844 2.211288 1.573991 8.100631 7.339871 7.728331 3.168936 3.797712 7.320778 3.788773 0.982883 0.000000 10.172557 10.388794 10.969194 6.783666 8.270418 4.046298 2.807571 3.541104 6.045764 6.039599 3.054621 5.116037 8.031342 8.767512 0.000000 10.779928 10.928122 11.606040 7.529690 8.959567 4.966355 3.497695 4.107565 6.822540 6.895235 3.888916 5.853549 8.733328 9.432476 0.961745 0.000000 8.764226 9.290591 9.341918 5.018570 6.701074 0.964373 2.808958 3.456333 4.181347 3.575648 1.903733 3.800701 6.380719 7.216831 3.747588 4.703438 0.000000 8.707273 9.197859 9.352702 4.951694 6.441098 1.562041 2.969442 3.795884 4.213979 3.736999 2.266888 3.676146 6.229096 7.106912 3.229916 4.184186 0.985864 0.000000 6.668472 7.366026 7.078446 3.180078 4.781960 3.394474 4.424291 4.871114 2.571475 1.575366 3.747973 2.953073 4.375778 5.160973 6.048323 6.984403 2.774274 3.164853 0.000000 7.004980 7.758754 7.297511 3.806602 5.317460 3.770003 5.071121 5.398389 3.267713 2.272223 4.340120 3.797533 4.886418 5.596848 6.828769 7.773622 3.334670 3.881376 0.961999 0.000000 7.456942 8.098318 7.925011 3.818745 5.483380 2.420547 3.789168 4.289866 3.075733 2.194784 3.000679 3.150900 5.109438 5.924640 5.279232 6.231335 1.815721 2.318349 0.979729 1.576128 0.000000 8.602821 8.976328 9.368361 5.054025 6.186451 3.262360 3.501427 4.461941 4.519034 4.376538 3.254617 3.724984 6.132610 7.006551 2.644017 3.438083 2.729426 1.775385 4.318912 5.190315 3.711464 0.000000 9.241778 9.547179 10.032922 5.750716 6.989587 3.501795 3.231885 4.169905 5.143855 5.069682 3.156277 4.261413 6.883272 7.709513 1.702303 2.458893 3.070301 2.220894 5.043908 5.893098 4.354756 0.989781 0.000000 8.935038 9.320700 9.708035 5.491398 6.309485 3.837631 4.460458 5.420921 5.097257 4.944518 4.192267 4.357658 6.400407 7.304715 3.257354 3.925145 3.434356 2.449701 4.840112 5.693036 4.295360 0.963252 1.578606 0.000000 6.366318 6.617325 7.161461 3.112136 4.730774 4.499727 2.814362 3.524824 2.501707 2.927813 3.036237 1.465303 4.341669 4.996995 3.809187 4.470099 3.567057 3.212282 3.823372 4.735220 3.652170 2.811796 3.105032 3.535483 0.000000 7.006281 7.236542 7.763831 3.772273 5.590161 4.187955 1.895571 2.568226 2.984078 3.287366 2.292588 2.046821 5.113339 5.719078 3.336596 3.999008 3.296696 3.100630 3.991754 4.834657 3.664773 2.987075 3.041328 3.856457 0.976421 0.000000 6.972867 7.267950 7.773939 3.585293 4.949175 4.095594 3.006703 3.872372 3.052748 3.269555 3.069966 2.087160 4.725887 5.489595 3.326873 4.035789 3.227233 2.636667 3.868359 4.817763 3.563402 1.887051 2.290579 2.562442 0.976751 1.545463 0.000000 9.781890 9.989707 10.550148 6.431192 8.106935 3.895259 1.939457 2.596715 5.614931 5.630490 2.364542 4.715096 7.759936 8.443968 0.972513 1.567598 3.506621 3.202820 5.702045 6.446821 4.955058 2.989356 2.220690 3.782221 3.468444 2.791992 3.217360 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:-6.0096,-.9308,.3601;-6.225,-1.8295,.6306;-6.7459,-.3737,.6335;-2.4324,.1566,-.101;-3.8558,-.1469,-1.7744;3.0648,2.3446,-.1343;2.4544,-.4206,1.7891;2.5086,-.3394,2.7476;-1.5818,.331,.4364;-1.1976,1.2511,.2837;2.4862,.482,1.4146;-.8256,-.3656,.2775;-3.7342,-.0753,-.8234;-4.5558,-.3911,-.3859;4.1305,-1.5588,-.1544;4.6654,-2.3567,-.1073;2.3334,1.7269,-.0176;2.3849,1.0887,-.7672;-.3213,2.5321,.0136;-.519,3.4192,.329;.6504,2.4068,.0257;2.3245,-.4145,-1.7099;3.0746,-.9434,-1.3393;2.3822,-.4533,-2.6707;.3448,-1.2315,.112;.976,-1.1487,.8523;.8824,-1.0765,-.6886;3.7546,-1.3912,.7267; 1.2153076 0.2908724 0.2697538 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= 3.92D-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= 318 318 318 318 318 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.658730437191 -688.658730437 1 6.864487838733e+02 -2.749883406585e+03 8.081691975738e+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. 8604 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818913. 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= 3.62D+01 1.23D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.38D-14 1.15D-09 XBig12= 1.15D+00 1.97D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 9.13D-03 1.07D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.43D-05 5.73D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 3.10D-08 3.03D-05. 46 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 2.71D-11 4.93D-07. 4 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 1.72D-14 1.61D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 470 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 85.193 -1.207 72.923 -0.205 0.108 69.538 90.023 -1.167 85.920 -0.746 0.379 84.949 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3405S Tue Aug 1 12:39:20 2023 -19.29514 -19.27329 -19.26866 -19.26526 -19.26237 -19.26165 -19.25582 -19.25519 -19.24884 -1.20167 -1.16868 -1.15697 -1.15412 -1.15363 -1.14650 -1.14306 -1.13821 -1.13244 -0.71711 -0.70324 -0.69433 -0.68199 -0.68005 -0.67496 -0.67382 -0.67180 -0.66310 -0.65980 -0.57667 -0.56905 -0.55110 -0.54003 -0.53566 -0.52673 -0.51565 -0.50345 -0.49934 -0.47289 -0.46678 -0.46390 -0.45916 -0.45401 -0.45308 -0.45209 -0.44292 -0.12441 -0.09938 -0.08522 -0.07993 -0.07109 -0.05685 -0.05288 -0.03036 -0.01283 -0.00770 -0.00314 0.00055 0.00838 0.01125 0.01742 0.01927 0.02619 0.03432 0.04010 0.04791 0.05214 0.05930 0.06207 0.06972 0.07415 0.08318 0.08715 0.09502 0.09880 0.10285 0.10935 0.11227 0.11976 0.12842 0.12976 0.13275 0.13587 0.14241 0.14912 0.15544 0.16571 0.16746 0.17261 0.18839 0.19185 0.19960 0.21590 0.22156 0.22524 0.25072 0.25853 0.28624 0.31434 0.32635 0.34562 0.37123 0.38777 0.39095 0.39685 0.39912 0.40643 0.42040 0.43454 0.43516 0.44043 0.45270 0.45490 0.47444 0.47555 0.49509 0.50446 0.51100 0.52526 0.56094 0.77972 0.79366 0.79445 0.79637 0.81011 0.83156 0.83904 0.84934 0.85209 0.85865 0.87326 0.88081 0.88648 0.89915 0.90215 0.91129 0.91723 0.92621 0.93426 0.93507 0.94229 0.95443 0.95762 0.96871 0.97532 0.99769 1.03113 1.09900 1.10384 1.11620 1.13006 1.13251 1.14092 1.14459 1.16727 1.16959 1.18450 1.20058 1.20599 1.22628 1.23268 1.24792 1.26134 1.26435 1.29124 1.30387 1.31804 1.31871 1.33700 1.36031 1.36543 1.37530 1.38634 1.38973 1.41573 1.43446 1.45158 1.46320 1.47187 1.48410 1.48824 1.54196 1.55830 1.56211 1.59202 1.59505 1.62640 1.66416 1.67882 1.72348 1.75399 1.78180 1.83026 1.85418 1.88216 1.89658 1.89882 1.90268 1.91105 1.92469 1.95603 1.96659 2.07044 2.09862 2.10396 2.12887 2.16203 2.18269 2.18963 2.19751 2.22838 2.23838 2.26054 2.27496 2.32528 2.33910 2.35994 2.37365 2.40053 2.41305 2.42989 2.46207 2.50423 2.54122 2.55075 2.58643 2.59386 2.60400 2.64429 2.67473 2.69067 2.72001 2.93956 2.94274 2.94399 2.96158 2.96253 2.98742 2.99674 3.00615 3.00853 3.01094 3.02056 3.02936 3.02999 3.03344 3.05561 3.11520 3.13279 3.15116 3.16592 3.17508 3.18456 3.18530 3.19068 3.21734 3.24271 3.25627 3.54043 3.55887 3.56575 3.57397 3.57908 3.58487 3.59881 3.60117 3.61360 3.71938 3.73117 3.75042 3.75951 3.77145 3.77830 3.78442 3.78834 3.80471 3.82041 4.80578 4.81934 4.82599 4.83590 4.85084 4.88236 4.89248 4.92511 4.93411 5.19937 5.20586 5.23040 5.23712 5.28015 5.30490 5.33032 5.33641 5.49256 5.50735 5.51034 5.53003 5.53901 5.54544 5.55278 5.55911 5.65760 5.73763 49.71647 49.73848 49.74203 49.76255 49.76867 49.77914 49.78715 49.80032 49.83050 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 -0.622876 0.309497 0.308035 0.555784 0.302714 0.311874 -0.668713 0.330079 -0.690104 0.464265 0.329804 0.503932 -0.748421 0.485261 -0.637860 0.324371 -0.646793 0.356275 -0.684410 0.320489 0.387830 -0.719784 0.386100 0.337756 -0.630439 0.345185 0.346335 0.343813 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 -0.005344 -0.008830 0.833877 0.039554 0.030324 0.021356 0.023908 0.004072 0.061082 1.00000 -6.01496998e-01 3.36943774e-01 7.29390943e-02 8.51929929e+01 -1.20729956e+00 7.29226590e+01 -2.04975725e-01 1.08458756e-01 6.95383312e+01 -2.8635 -1.3248 -0.0006 -0.0006 0.0012 1.2569 13.2515 18.8637 41.3149 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 13.2503 18.8590 41.3146 44.3060 47.1796 67.1837 68.9231 70.1323 80.4493 100.8693 112.4026 167.5643 168.5813 174.4472 178.7925 189.5334 199.7671 208.5418 211.7991 218.7010 227.3562 256.4399 276.5486 286.8245 319.7553 336.2482 361.6361 365.9167 397.3014 414.3055 423.9624 463.7638 500.1458 507.4010 518.9129 574.5029 596.4467 655.7386 671.4625 682.1677 710.0526 805.1602 809.6564 824.3644 845.4569 918.1658 966.7187 1100.5038 1312.5281 1625.6574 1632.0547 1634.6188 1643.1312 1648.6370 1657.7086 1671.3157 1677.8591 1714.6532 1783.8644 2466.4924 2794.3768 3031.0269 3330.9956 3423.2737 3474.3514 3524.2717 3580.0411 3599.6606 3626.8213 3676.4267 3817.3331 3848.5875 3864.4340 3865.4758 3882.8316 3889.6505 3891.6989 3915.0729 4.0534 5.1401 4.0986 5.2579 5.1384 4.1023 1.5741 3.3793 5.9941 4.7018 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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/ CONF171 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 45 566.6294026178 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) -0.0227079168 0.000000 0.962903 0.000000 0.962974 1.546190 0.000000 3.767114 4.343234 4.407628 0.000000 3.132011 3.772022 3.768568 2.217764 0.000000 9.660054 10.213152 10.209269 5.916721 7.536068 0.000000 8.598864 8.868998 9.272731 5.271276 7.252029 3.423127 0.000000 8.866170 9.109257 9.493026 5.724881 7.809702 3.977173 0.963456 0.000000 4.604681 5.124929 5.215732 1.021162 3.207375 5.096178 4.322641 4.745771 0.000000 5.284099 5.906392 5.791940 1.694317 3.640950 4.420224 4.289224 4.726114 1.008740 0.000000 8.676763 9.046734 9.304581 5.157122 7.126478 2.490547 0.977700 1.565892 4.186691 3.929481 0.000000 5.215317 5.605450 5.931021 1.731418 3.666090 4.759201 3.611969 4.149599 1.040344 1.658984 3.602745 0.000000 2.703684 3.375687 3.358878 1.506753 0.961420 7.249636 6.726273 7.196831 2.526869 3.069135 6.634221 3.123471 0.000000 1.720886 2.426658 2.415844 2.211288 1.573991 8.100631 7.339871 7.728331 3.168936 3.797712 7.320778 3.788773 0.982883 0.000000 10.172557 10.388794 10.969194 6.783666 8.270418 4.046298 2.807571 3.541104 6.045764 6.039599 3.054621 5.116037 8.031342 8.767512 0.000000 10.779928 10.928122 11.606040 7.529690 8.959567 4.966355 3.497695 4.107565 6.822540 6.895235 3.888916 5.853549 8.733328 9.432476 0.961745 0.000000 8.764226 9.290591 9.341918 5.018570 6.701074 0.964373 2.808958 3.456333 4.181347 3.575648 1.903733 3.800701 6.380719 7.216831 3.747588 4.703438 0.000000 8.707273 9.197859 9.352702 4.951694 6.441098 1.562041 2.969442 3.795884 4.213979 3.736999 2.266888 3.676146 6.229096 7.106912 3.229916 4.184186 0.985864 0.000000 6.668472 7.366026 7.078446 3.180078 4.781960 3.394474 4.424291 4.871114 2.571475 1.575366 3.747973 2.953073 4.375778 5.160973 6.048323 6.984403 2.774274 3.164853 0.000000 7.004980 7.758754 7.297511 3.806602 5.317460 3.770003 5.071121 5.398389 3.267713 2.272223 4.340120 3.797533 4.886418 5.596848 6.828769 7.773622 3.334670 3.881376 0.961999 0.000000 7.456942 8.098318 7.925011 3.818745 5.483380 2.420547 3.789168 4.289866 3.075733 2.194784 3.000679 3.150900 5.109438 5.924640 5.279232 6.231335 1.815721 2.318349 0.979729 1.576128 0.000000 8.602821 8.976328 9.368361 5.054025 6.186451 3.262360 3.501427 4.461941 4.519034 4.376538 3.254617 3.724984 6.132610 7.006551 2.644017 3.438083 2.729426 1.775385 4.318912 5.190315 3.711464 0.000000 9.241778 9.547179 10.032922 5.750716 6.989587 3.501795 3.231885 4.169905 5.143855 5.069682 3.156277 4.261413 6.883272 7.709513 1.702303 2.458893 3.070301 2.220894 5.043908 5.893098 4.354756 0.989781 0.000000 8.935038 9.320700 9.708035 5.491398 6.309485 3.837631 4.460458 5.420921 5.097257 4.944518 4.192267 4.357658 6.400407 7.304715 3.257354 3.925145 3.434356 2.449701 4.840112 5.693036 4.295360 0.963252 1.578606 0.000000 6.366318 6.617325 7.161461 3.112136 4.730774 4.499727 2.814362 3.524824 2.501707 2.927813 3.036237 1.465303 4.341669 4.996995 3.809187 4.470099 3.567057 3.212282 3.823372 4.735220 3.652170 2.811796 3.105032 3.535483 0.000000 7.006281 7.236542 7.763831 3.772273 5.590161 4.187955 1.895571 2.568226 2.984078 3.287366 2.292588 2.046821 5.113339 5.719078 3.336596 3.999008 3.296696 3.100630 3.991754 4.834657 3.664773 2.987075 3.041328 3.856457 0.976421 0.000000 6.972867 7.267950 7.773939 3.585293 4.949175 4.095594 3.006703 3.872372 3.052748 3.269555 3.069966 2.087160 4.725887 5.489595 3.326873 4.035789 3.227233 2.636667 3.868359 4.817763 3.563402 1.887051 2.290579 2.562442 0.976751 1.545463 0.000000 9.781890 9.989707 10.550148 6.431192 8.106935 3.895259 1.939457 2.596715 5.614931 5.630490 2.364542 4.715096 7.759936 8.443968 0.972513 1.567598 3.506621 3.202820 5.702045 6.446821 4.955058 2.989356 2.220690 3.782221 3.468444 2.791992 3.217360 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:-6.0096,-.9308,.3601;-6.225,-1.8295,.6306;-6.7459,-.3737,.6335;-2.4324,.1566,-.101;-3.8558,-.1469,-1.7744;3.0648,2.3446,-.1343;2.4544,-.4206,1.7891;2.5086,-.3394,2.7476;-1.5818,.331,.4364;-1.1976,1.2511,.2837;2.4862,.482,1.4146;-.8256,-.3656,.2775;-3.7342,-.0753,-.8234;-4.5558,-.3911,-.3859;4.1305,-1.5588,-.1544;4.6654,-2.3567,-.1073;2.3334,1.7269,-.0176;2.3849,1.0887,-.7672;-.3213,2.5321,.0136;-.519,3.4192,.329;.6504,2.4068,.0257;2.3245,-.4145,-1.7099;3.0746,-.9434,-1.3393;2.3822,-.4533,-2.6707;.3448,-1.2315,.112;.976,-1.1487,.8523;.8824,-1.0765,-.6886;3.7546,-1.3912,.7267; 1.2153076 0.2908724 0.2697538 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= 3.92D-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= 318 318 318 318 318 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.658730437193 -688.658730437 1 6.864487833791e+02 -2.749883407118e+03 8.081691986005e+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. PT45.400S Tue Aug 1 12:39:26 2023 -19.29514 -19.27329 -19.26866 -19.26526 -19.26237 -19.26165 -19.25582 -19.25519 -19.24884 -1.20167 -1.16868 -1.15697 -1.15412 -1.15363 -1.14650 -1.14306 -1.13821 -1.13244 -0.71711 -0.70324 -0.69433 -0.68199 -0.68005 -0.67496 -0.67383 -0.67180 -0.66310 -0.65980 -0.57667 -0.56905 -0.55110 -0.54003 -0.53566 -0.52673 -0.51565 -0.50345 -0.49934 -0.47289 -0.46678 -0.46390 -0.45916 -0.45401 -0.45308 -0.45209 -0.44292 -0.12441 -0.09938 -0.08522 -0.07993 -0.07109 -0.05685 -0.05288 -0.03036 -0.01283 -0.00770 -0.00314 0.00055 0.00838 0.01125 0.01742 0.01927 0.02619 0.03432 0.04010 0.04791 0.05214 0.05930 0.06207 0.06972 0.07415 0.08318 0.08715 0.09502 0.09880 0.10285 0.10935 0.11227 0.11976 0.12842 0.12976 0.13275 0.13587 0.14241 0.14912 0.15544 0.16571 0.16746 0.17261 0.18839 0.19185 0.19960 0.21590 0.22156 0.22524 0.25072 0.25853 0.28624 0.31434 0.32635 0.34562 0.37123 0.38777 0.39095 0.39685 0.39912 0.40643 0.42040 0.43454 0.43516 0.44043 0.45270 0.45490 0.47444 0.47555 0.49509 0.50446 0.51100 0.52526 0.56094 0.77972 0.79366 0.79445 0.79637 0.81011 0.83156 0.83904 0.84934 0.85209 0.85865 0.87326 0.88081 0.88648 0.89915 0.90215 0.91129 0.91723 0.92621 0.93426 0.93507 0.94229 0.95443 0.95762 0.96871 0.97532 0.99769 1.03113 1.09900 1.10384 1.11620 1.13006 1.13251 1.14092 1.14459 1.16727 1.16959 1.18450 1.20058 1.20599 1.22628 1.23268 1.24792 1.26134 1.26435 1.29124 1.30387 1.31804 1.31871 1.33700 1.36031 1.36543 1.37530 1.38634 1.38973 1.41573 1.43446 1.45158 1.46320 1.47187 1.48410 1.48824 1.54196 1.55830 1.56211 1.59202 1.59505 1.62640 1.66416 1.67882 1.72348 1.75399 1.78180 1.83026 1.85418 1.88216 1.89658 1.89882 1.90268 1.91105 1.92469 1.95603 1.96659 2.07044 2.09862 2.10396 2.12887 2.16203 2.18269 2.18963 2.19751 2.22838 2.23838 2.26054 2.27496 2.32528 2.33910 2.35994 2.37365 2.40053 2.41305 2.42989 2.46207 2.50423 2.54122 2.55075 2.58643 2.59386 2.60400 2.64429 2.67473 2.69067 2.72001 2.93956 2.94274 2.94399 2.96158 2.96253 2.98742 2.99674 3.00615 3.00853 3.01094 3.02056 3.02936 3.02999 3.03344 3.05561 3.11520 3.13279 3.15116 3.16592 3.17508 3.18456 3.18530 3.19068 3.21734 3.24271 3.25627 3.54043 3.55887 3.56575 3.57397 3.57908 3.58487 3.59881 3.60117 3.61360 3.71938 3.73117 3.75042 3.75951 3.77145 3.77830 3.78442 3.78834 3.80471 3.82041 4.80578 4.81934 4.82599 4.83590 4.85084 4.88236 4.89248 4.92511 4.93411 5.19937 5.20586 5.23040 5.23712 5.28015 5.30490 5.33032 5.33641 5.49256 5.50735 5.51034 5.53003 5.53901 5.54544 5.55278 5.55911 5.65760 5.73763 49.71647 49.73848 49.74203 49.76255 49.76867 49.77914 49.78715 49.80032 49.83050 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 -0.622876 0.309497 0.308035 0.555784 0.302714 0.311874 -0.668713 0.330079 -0.690104 0.464265 0.329804 0.503932 -0.748421 0.485261 -0.637860 0.324371 -0.646793 0.356275 -0.684410 0.320489 0.387830 -0.719785 0.386100 0.337756 -0.630439 0.345185 0.346335 0.343813 1.00000 -1.5289 0.8564 0.1854 1.7622 30.2370 -36.9403 -40.2374 5.0607 -0.8768 1.4178 45.8839 -21.2934 -24.5905 5.0607 -0.8768 1.4178 -312.8505 36.2649 -8.0329 20.5331 -88.8712 36.2287 24.6678 -9.8980 12.6736 5.8302 -382.2881 -403.4435 -184.1659 247.9881 -293.0248 7.8614 20.7497 44.2213 7.8547 -334.6808 -469.9505 -167.6503 -62.7979 -32.7862 -8.2875 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-175 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF171 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6587304 RMSD=1.082e-09 Dipole=-0.4373557,-0.4979484,0.203512 Quadrupole=-15.5882357,30.3491922,-14.7609565,4.631855,-2.3873443,-13.1097802 PG=C01 [X(H19O9)] 0 -0.161955129 -5.7993052244 1.8816017096 0 0.6841456334 -6.0880147332 2.2392924115 0 -0.8403913023 -6.3381442089 2.3019539666 0 -0.6043300662 -2.3235023583 0.4980392649 0 -0.5490181866 -4.1528753647 -0.7544832699 0 -1.7952871105 3.2754009846 -0.9991225152 0 0.8134053909 2.7122098148 1.1445508788 0 0.739630461 3.0192049937 2.0548027713 0 -0.6288485712 -1.3480687123 0.7992028981 0 -1.4669056088 -0.8652641591 0.5126435275 0 -0.0683243155 2.8003769978 0.7314201666 0 0.1900011014 -0.7850615759 0.4912696374 0 -0.6014800422 -3.7851894789 0.1322987512 0 -0.4360625297 -4.5110350744 0.7740491689 0 2.234468428 3.6275228707 -1.0971536545 0 3.1135630028 4.0144966801 -1.1461239716 0 -1.3157331042 2.5037258862 -0.6757649928 0 -0.6757975328 2.2561649474 -1.3836660291 0 -2.5735947422 0.117755482 -0.0265135572 0 -3.4826951714 0.1584409983 0.2854530737 0 -2.2800885359 1.0255190436 -0.249424089 0 0.7968790199 1.7074520002 -2.2095782799 0 1.4476692256 2.426431951 -2.0115730724 0 0.848575229 1.5136582321 -3.1517170751 0 1.2481444906 0.1424678549 0.0824476822 0 1.2745301467 0.9445487523 0.6386568114 0 1.1925148687 0.4791079408 -0.8327689318 0 2.0005262331 3.5196778701 -0.1593785391 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:-.162,-5.7993,1.8816;.6841,-6.088,2.2393;-.8404,-6.3381,2.302;-.6043,-2.3235,.498;-.549,-4.1529,-.7545;-1.7953,3.2754,-.9991;.8134,2.7122,1.1446;.7396,3.0192,2.0548;-.6288,-1.3481,.7992;-1.4669,-.8653,.5126;-.0683,2.8004,.7314;.19,-.7851,.4913;-.6015,-3.7852,.1323;-.4361,-4.511,.774;2.2345,3.6275,-1.0972;3.1136,4.0145,-1.1461;-1.3157,2.5037,-.6758;-.6758,2.2562,-1.3837;-2.5736,.1178,-.0265;-3.4827,.1584,.2855;-2.2801,1.0255,-.2494;.7969,1.7075,-2.2096;1.4477,2.4264,-2.0116;.8486,1.5137,-3.1517;1.2481,.1425,.0824;1.2745,.9445,.6387;1.1925,.4791,-.8328;2.0005,3.5197,-.1594; 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/ CONF171 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 45 566.6294026178 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) -0.0227079168 0.000000 0.962903 0.000000 0.962974 1.546190 0.000000 3.767114 4.343234 4.407628 0.000000 3.132011 3.772022 3.768568 2.217764 0.000000 9.660054 10.213152 10.209269 5.916721 7.536068 0.000000 8.598864 8.868998 9.272731 5.271276 7.252029 3.423127 0.000000 8.866170 9.109257 9.493026 5.724881 7.809702 3.977173 0.963456 0.000000 4.604681 5.124929 5.215732 1.021162 3.207375 5.096178 4.322641 4.745771 0.000000 5.284099 5.906392 5.791940 1.694317 3.640950 4.420224 4.289224 4.726114 1.008740 0.000000 8.676763 9.046734 9.304581 5.157122 7.126478 2.490547 0.977700 1.565892 4.186691 3.929481 0.000000 5.215317 5.605450 5.931021 1.731418 3.666090 4.759201 3.611969 4.149599 1.040344 1.658984 3.602745 0.000000 2.703684 3.375687 3.358878 1.506753 0.961420 7.249636 6.726273 7.196831 2.526869 3.069135 6.634221 3.123471 0.000000 1.720886 2.426658 2.415844 2.211288 1.573991 8.100631 7.339871 7.728331 3.168936 3.797712 7.320778 3.788773 0.982883 0.000000 10.172557 10.388794 10.969194 6.783666 8.270418 4.046298 2.807571 3.541104 6.045764 6.039599 3.054621 5.116037 8.031342 8.767512 0.000000 10.779928 10.928122 11.606040 7.529690 8.959567 4.966355 3.497695 4.107565 6.822540 6.895235 3.888916 5.853549 8.733328 9.432476 0.961745 0.000000 8.764226 9.290591 9.341918 5.018570 6.701074 0.964373 2.808958 3.456333 4.181347 3.575648 1.903733 3.800701 6.380719 7.216831 3.747588 4.703438 0.000000 8.707273 9.197859 9.352702 4.951694 6.441098 1.562041 2.969442 3.795884 4.213979 3.736999 2.266888 3.676146 6.229096 7.106912 3.229916 4.184186 0.985864 0.000000 6.668472 7.366026 7.078446 3.180078 4.781960 3.394474 4.424291 4.871114 2.571475 1.575366 3.747973 2.953073 4.375778 5.160973 6.048323 6.984403 2.774274 3.164853 0.000000 7.004980 7.758754 7.297511 3.806602 5.317460 3.770003 5.071121 5.398389 3.267713 2.272223 4.340120 3.797533 4.886418 5.596848 6.828769 7.773622 3.334670 3.881376 0.961999 0.000000 7.456942 8.098318 7.925011 3.818745 5.483380 2.420547 3.789168 4.289866 3.075733 2.194784 3.000679 3.150900 5.109438 5.924640 5.279232 6.231335 1.815721 2.318349 0.979729 1.576128 0.000000 8.602821 8.976328 9.368361 5.054025 6.186451 3.262360 3.501427 4.461941 4.519034 4.376538 3.254617 3.724984 6.132610 7.006551 2.644017 3.438083 2.729426 1.775385 4.318912 5.190315 3.711464 0.000000 9.241778 9.547179 10.032922 5.750716 6.989587 3.501795 3.231885 4.169905 5.143855 5.069682 3.156277 4.261413 6.883272 7.709513 1.702303 2.458893 3.070301 2.220894 5.043908 5.893098 4.354756 0.989781 0.000000 8.935038 9.320700 9.708035 5.491398 6.309485 3.837631 4.460458 5.420921 5.097257 4.944518 4.192267 4.357658 6.400407 7.304715 3.257354 3.925145 3.434356 2.449701 4.840112 5.693036 4.295360 0.963252 1.578606 0.000000 6.366318 6.617325 7.161461 3.112136 4.730774 4.499727 2.814362 3.524824 2.501707 2.927813 3.036237 1.465303 4.341669 4.996995 3.809187 4.470099 3.567057 3.212282 3.823372 4.735220 3.652170 2.811796 3.105032 3.535483 0.000000 7.006281 7.236542 7.763831 3.772273 5.590161 4.187955 1.895571 2.568226 2.984078 3.287366 2.292588 2.046821 5.113339 5.719078 3.336596 3.999008 3.296696 3.100630 3.991754 4.834657 3.664773 2.987075 3.041328 3.856457 0.976421 0.000000 6.972867 7.267950 7.773939 3.585293 4.949175 4.095594 3.006703 3.872372 3.052748 3.269555 3.069966 2.087160 4.725887 5.489595 3.326873 4.035789 3.227233 2.636667 3.868359 4.817763 3.563402 1.887051 2.290579 2.562442 0.976751 1.545463 0.000000 9.781890 9.989707 10.550148 6.431192 8.106935 3.895259 1.939457 2.596715 5.614931 5.630490 2.364542 4.715096 7.759936 8.443968 0.972513 1.567598 3.506621 3.202820 5.702045 6.446821 4.955058 2.989356 2.220690 3.782221 3.468444 2.791992 3.217360 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:-6.0096,-.9308,.3601;-6.225,-1.8295,.6306;-6.7459,-.3737,.6335;-2.4324,.1566,-.101;-3.8558,-.1469,-1.7744;3.0648,2.3446,-.1343;2.4544,-.4206,1.7891;2.5086,-.3394,2.7476;-1.5818,.331,.4364;-1.1976,1.2511,.2837;2.4862,.482,1.4146;-.8256,-.3656,.2775;-3.7342,-.0753,-.8234;-4.5558,-.3911,-.3859;4.1305,-1.5588,-.1544;4.6654,-2.3567,-.1073;2.3334,1.7269,-.0176;2.3849,1.0887,-.7672;-.3213,2.5321,.0136;-.519,3.4192,.329;.6504,2.4068,.0257;2.3245,-.4145,-1.7099;3.0746,-.9434,-1.3393;2.3822,-.4533,-2.6707;.3448,-1.2315,.112;.976,-1.1487,.8523;.8824,-1.0765,-.6886;3.7546,-1.3912,.7267; 1.2153076 0.2908724 0.2697538 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= 3.92D-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= 318 318 318 318 318 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.658730437193 -688.658730437 1 6.864487833791e+02 -2.749883407118e+03 8.081691986005e+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. PT1272.700S Tue Aug 1 12:42:27 2023 -19.29514 -19.27329 -19.26866 -19.26526 -19.26237 -19.26165 -19.25582 -19.25519 -19.24884 -1.20167 -1.16868 -1.15697 -1.15412 -1.15363 -1.14650 -1.14306 -1.13821 -1.13244 -0.71711 -0.70324 -0.69433 -0.68199 -0.68005 -0.67496 -0.67383 -0.67180 -0.66310 -0.65980 -0.57667 -0.56905 -0.55110 -0.54003 -0.53566 -0.52673 -0.51565 -0.50345 -0.49934 -0.47289 -0.46678 -0.46390 -0.45916 -0.45401 -0.45308 -0.45209 -0.44292 -0.12441 -0.09938 -0.08522 -0.07993 -0.07109 -0.05685 -0.05288 -0.03036 -0.01283 -0.00770 -0.00314 0.00055 0.00838 0.01125 0.01742 0.01927 0.02619 0.03432 0.04010 0.04791 0.05214 0.05930 0.06207 0.06972 0.07415 0.08318 0.08715 0.09502 0.09880 0.10285 0.10935 0.11227 0.11976 0.12842 0.12976 0.13275 0.13587 0.14241 0.14912 0.15544 0.16571 0.16746 0.17261 0.18839 0.19185 0.19960 0.21590 0.22156 0.22524 0.25072 0.25853 0.28624 0.31434 0.32635 0.34562 0.37123 0.38777 0.39095 0.39685 0.39912 0.40643 0.42040 0.43454 0.43516 0.44043 0.45270 0.45490 0.47444 0.47555 0.49509 0.50446 0.51100 0.52526 0.56094 0.77972 0.79366 0.79445 0.79637 0.81011 0.83156 0.83904 0.84934 0.85209 0.85865 0.87326 0.88081 0.88648 0.89915 0.90215 0.91129 0.91723 0.92621 0.93426 0.93507 0.94229 0.95443 0.95762 0.96871 0.97532 0.99769 1.03113 1.09900 1.10384 1.11620 1.13006 1.13251 1.14092 1.14459 1.16727 1.16959 1.18450 1.20058 1.20599 1.22628 1.23268 1.24792 1.26134 1.26435 1.29124 1.30387 1.31804 1.31871 1.33700 1.36031 1.36543 1.37530 1.38634 1.38973 1.41573 1.43446 1.45158 1.46320 1.47187 1.48410 1.48824 1.54196 1.55830 1.56211 1.59202 1.59505 1.62640 1.66416 1.67882 1.72348 1.75399 1.78180 1.83026 1.85418 1.88216 1.89658 1.89882 1.90268 1.91105 1.92469 1.95603 1.96659 2.07044 2.09862 2.10396 2.12887 2.16203 2.18269 2.18963 2.19751 2.22838 2.23838 2.26054 2.27496 2.32528 2.33910 2.35994 2.37365 2.40053 2.41305 2.42989 2.46207 2.50423 2.54122 2.55075 2.58643 2.59386 2.60400 2.64429 2.67473 2.69067 2.72001 2.93956 2.94274 2.94399 2.96158 2.96253 2.98742 2.99674 3.00615 3.00853 3.01094 3.02056 3.02936 3.02999 3.03344 3.05561 3.11520 3.13279 3.15116 3.16592 3.17508 3.18456 3.18530 3.19068 3.21734 3.24271 3.25627 3.54043 3.55887 3.56575 3.57397 3.57908 3.58487 3.59881 3.60117 3.61360 3.71938 3.73117 3.75042 3.75951 3.77145 3.77830 3.78442 3.78834 3.80471 3.82041 4.80578 4.81934 4.82599 4.83590 4.85084 4.88236 4.89248 4.92511 4.93411 5.19937 5.20586 5.23040 5.23712 5.28015 5.30490 5.33032 5.33641 5.49256 5.50735 5.51034 5.53003 5.53901 5.54544 5.55278 5.55911 5.65760 5.73763 49.71647 49.73848 49.74203 49.76255 49.76867 49.77914 49.78715 49.80032 49.83050 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 -0.622876 0.309497 0.308035 0.555784 0.302714 0.311874 -0.668713 0.330079 -0.690104 0.464265 0.329804 0.503932 -0.748421 0.485261 -0.637860 0.324371 -0.646793 0.356275 -0.684410 0.320489 0.387830 -0.719785 0.386100 0.337756 -0.630439 0.345185 0.346335 0.343813 1.00000 -1.5289 0.8564 0.1854 1.7622 30.2370 -36.9403 -40.2374 5.0607 -0.8768 1.4178 45.8839 -21.2934 -24.5905 5.0607 -0.8768 1.4178 -312.8505 36.2649 -8.0329 20.5331 -88.8712 36.2287 24.6678 -9.8980 12.6736 5.8302 -382.2881 -403.4435 -184.1659 247.9881 -293.0248 7.8614 20.7497 44.2213 7.8547 -334.6808 -469.9505 -167.6503 -62.7979 -32.7862 -8.2875 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-175 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF171 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6587304 RMSD=1.082e-09 Dipole=-0.4373557,-0.4979484,0.203512 Quadrupole=-15.5882357,30.3491922,-14.7609565,4.631855,-2.3873443,-13.1097802 PG=C01 [X(H19O9)] 0 -0.161955129 -5.7993052244 1.8816017096 0 0.6841456334 -6.0880147332 2.2392924115 0 -0.8403913023 -6.3381442089 2.3019539666 0 -0.6043300662 -2.3235023583 0.4980392649 0 -0.5490181866 -4.1528753647 -0.7544832699 0 -1.7952871105 3.2754009846 -0.9991225152 0 0.8134053909 2.7122098148 1.1445508788 0 0.739630461 3.0192049937 2.0548027713 0 -0.6288485712 -1.3480687123 0.7992028981 0 -1.4669056088 -0.8652641591 0.5126435275 0 -0.0683243155 2.8003769978 0.7314201666 0 0.1900011014 -0.7850615759 0.4912696374 0 -0.6014800422 -3.7851894789 0.1322987512 0 -0.4360625297 -4.5110350744 0.7740491689 0 2.234468428 3.6275228707 -1.0971536545 0 3.1135630028 4.0144966801 -1.1461239716 0 -1.3157331042 2.5037258862 -0.6757649928 0 -0.6757975328 2.2561649474 -1.3836660291 0 -2.5735947422 0.117755482 -0.0265135572 0 -3.4826951714 0.1584409983 0.2854530737 0 -2.2800885359 1.0255190436 -0.249424089 0 0.7968790199 1.7074520002 -2.2095782799 0 1.4476692256 2.426431951 -2.0115730724 0 0.848575229 1.5136582321 -3.1517170751 0 1.2481444906 0.1424678549 0.0824476822 0 1.2745301467 0.9445487523 0.6386568114 0 1.1925148687 0.4791079408 -0.8327689318 0 2.0005262331 3.5196778701 -0.1593785391 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:-.162,-5.7993,1.8816;.6841,-6.088,2.2393;-.8404,-6.3381,2.302;-.6043,-2.3235,.498;-.549,-4.1529,-.7545;-1.7953,3.2754,-.9991;.8134,2.7122,1.1446;.7396,3.0192,2.0548;-.6288,-1.3481,.7992;-1.4669,-.8653,.5126;-.0683,2.8004,.7314;.19,-.7851,.4913;-.6015,-3.7852,.1323;-.4361,-4.511,.774;2.2345,3.6275,-1.0972;3.1136,4.0145,-1.1461;-1.3157,2.5037,-.6758;-.6758,2.2562,-1.3837;-2.5736,.1178,-.0265;-3.4827,.1584,.2855;-2.2801,1.0255,-.2494;.7969,1.7075,-2.2096;1.4477,2.4264,-2.0116;.8486,1.5137,-3.1517;1.2481,.1425,.0824;1.2745,.9445,.6387;1.1925,.4791,-.8328;2.0005,3.5197,-.1594; 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/ CONF171 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 45 566.6294026178 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) -0.0227079168 0.000000 0.962903 0.000000 0.962974 1.546190 0.000000 3.767114 4.343234 4.407628 0.000000 3.132011 3.772022 3.768568 2.217764 0.000000 9.660054 10.213152 10.209269 5.916721 7.536068 0.000000 8.598864 8.868998 9.272731 5.271276 7.252029 3.423127 0.000000 8.866170 9.109257 9.493026 5.724881 7.809702 3.977173 0.963456 0.000000 4.604681 5.124929 5.215732 1.021162 3.207375 5.096178 4.322641 4.745771 0.000000 5.284099 5.906392 5.791940 1.694317 3.640950 4.420224 4.289224 4.726114 1.008740 0.000000 8.676763 9.046734 9.304581 5.157122 7.126478 2.490547 0.977700 1.565892 4.186691 3.929481 0.000000 5.215317 5.605450 5.931021 1.731418 3.666090 4.759201 3.611969 4.149599 1.040344 1.658984 3.602745 0.000000 2.703684 3.375687 3.358878 1.506753 0.961420 7.249636 6.726273 7.196831 2.526869 3.069135 6.634221 3.123471 0.000000 1.720886 2.426658 2.415844 2.211288 1.573991 8.100631 7.339871 7.728331 3.168936 3.797712 7.320778 3.788773 0.982883 0.000000 10.172557 10.388794 10.969194 6.783666 8.270418 4.046298 2.807571 3.541104 6.045764 6.039599 3.054621 5.116037 8.031342 8.767512 0.000000 10.779928 10.928122 11.606040 7.529690 8.959567 4.966355 3.497695 4.107565 6.822540 6.895235 3.888916 5.853549 8.733328 9.432476 0.961745 0.000000 8.764226 9.290591 9.341918 5.018570 6.701074 0.964373 2.808958 3.456333 4.181347 3.575648 1.903733 3.800701 6.380719 7.216831 3.747588 4.703438 0.000000 8.707273 9.197859 9.352702 4.951694 6.441098 1.562041 2.969442 3.795884 4.213979 3.736999 2.266888 3.676146 6.229096 7.106912 3.229916 4.184186 0.985864 0.000000 6.668472 7.366026 7.078446 3.180078 4.781960 3.394474 4.424291 4.871114 2.571475 1.575366 3.747973 2.953073 4.375778 5.160973 6.048323 6.984403 2.774274 3.164853 0.000000 7.004980 7.758754 7.297511 3.806602 5.317460 3.770003 5.071121 5.398389 3.267713 2.272223 4.340120 3.797533 4.886418 5.596848 6.828769 7.773622 3.334670 3.881376 0.961999 0.000000 7.456942 8.098318 7.925011 3.818745 5.483380 2.420547 3.789168 4.289866 3.075733 2.194784 3.000679 3.150900 5.109438 5.924640 5.279232 6.231335 1.815721 2.318349 0.979729 1.576128 0.000000 8.602821 8.976328 9.368361 5.054025 6.186451 3.262360 3.501427 4.461941 4.519034 4.376538 3.254617 3.724984 6.132610 7.006551 2.644017 3.438083 2.729426 1.775385 4.318912 5.190315 3.711464 0.000000 9.241778 9.547179 10.032922 5.750716 6.989587 3.501795 3.231885 4.169905 5.143855 5.069682 3.156277 4.261413 6.883272 7.709513 1.702303 2.458893 3.070301 2.220894 5.043908 5.893098 4.354756 0.989781 0.000000 8.935038 9.320700 9.708035 5.491398 6.309485 3.837631 4.460458 5.420921 5.097257 4.944518 4.192267 4.357658 6.400407 7.304715 3.257354 3.925145 3.434356 2.449701 4.840112 5.693036 4.295360 0.963252 1.578606 0.000000 6.366318 6.617325 7.161461 3.112136 4.730774 4.499727 2.814362 3.524824 2.501707 2.927813 3.036237 1.465303 4.341669 4.996995 3.809187 4.470099 3.567057 3.212282 3.823372 4.735220 3.652170 2.811796 3.105032 3.535483 0.000000 7.006281 7.236542 7.763831 3.772273 5.590161 4.187955 1.895571 2.568226 2.984078 3.287366 2.292588 2.046821 5.113339 5.719078 3.336596 3.999008 3.296696 3.100630 3.991754 4.834657 3.664773 2.987075 3.041328 3.856457 0.976421 0.000000 6.972867 7.267950 7.773939 3.585293 4.949175 4.095594 3.006703 3.872372 3.052748 3.269555 3.069966 2.087160 4.725887 5.489595 3.326873 4.035789 3.227233 2.636667 3.868359 4.817763 3.563402 1.887051 2.290579 2.562442 0.976751 1.545463 0.000000 9.781890 9.989707 10.550148 6.431192 8.106935 3.895259 1.939457 2.596715 5.614931 5.630490 2.364542 4.715096 7.759936 8.443968 0.972513 1.567598 3.506621 3.202820 5.702045 6.446821 4.955058 2.989356 2.220690 3.782221 3.468444 2.791992 3.217360 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:-6.0096,-.9308,.3601;-6.225,-1.8295,.6306;-6.7459,-.3737,.6335;-2.4324,.1566,-.101;-3.8558,-.1469,-1.7744;3.0648,2.3446,-.1343;2.4544,-.4206,1.7891;2.5086,-.3394,2.7476;-1.5818,.331,.4364;-1.1976,1.2511,.2837;2.4862,.482,1.4146;-.8256,-.3656,.2775;-3.7342,-.0753,-.8234;-4.5558,-.3911,-.3859;4.1305,-1.5588,-.1544;4.6654,-2.3567,-.1073;2.3334,1.7269,-.0176;2.3849,1.0887,-.7672;-.3213,2.5321,.0136;-.519,3.4192,.329;.6504,2.4068,.0257;2.3245,-.4145,-1.7099;3.0746,-.9434,-1.3393;2.3822,-.4533,-2.6707;.3448,-1.2315,.112;.976,-1.1487,.8523;.8824,-1.0765,-.6886;3.7546,-1.3912,.7267; 1.2153076 0.2908724 0.2697538 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= 2.34D-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= 550 550 550 550 550 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.666687087855 -688.685207737938 -0.018520650084 -688.685287864388 -0.000080126450 -688.685327431519 -0.000039567131 -688.685338622980 -0.000011191461 -688.685338750212 -0.000000127232 -688.685338793742 -0.000000043530 -688.685338794874 -0.000000001132 -688.685338794964 -0.000000000089 -688.685338795 9 6.863797602939e+02 -2.749891596550e+03 8.082198027604e+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. PT996.800S Tue Aug 1 12:44:32 2023 -19.29587 -19.27217 -19.26772 -19.26451 -19.26255 -19.26147 -19.25671 -19.25599 -19.24844 -1.20160 -1.16701 -1.15564 -1.15342 -1.15208 -1.14536 -1.14237 -1.13782 -1.13100 -0.71684 -0.70294 -0.69261 -0.68070 -0.67837 -0.67379 -0.67349 -0.67055 -0.66246 -0.65838 -0.57710 -0.56873 -0.55125 -0.53961 -0.53579 -0.52712 -0.51614 -0.50381 -0.50048 -0.47241 -0.46674 -0.46368 -0.46019 -0.45548 -0.45410 -0.45351 -0.44336 -0.12520 -0.10069 -0.08634 -0.08109 -0.07199 -0.05789 -0.05379 -0.03172 -0.01381 -0.00937 -0.00444 -0.00013 0.00757 0.01027 0.01736 0.01845 0.02559 0.03322 0.03822 0.04670 0.05022 0.05688 0.05939 0.06691 0.07194 0.08013 0.08516 0.09117 0.09533 0.10033 0.10560 0.10964 0.11672 0.12488 0.12760 0.12923 0.13311 0.14108 0.14550 0.14905 0.16025 0.16254 0.16803 0.18206 0.18727 0.19601 0.20789 0.21382 0.21749 0.24302 0.24814 0.27531 0.29786 0.30981 0.33054 0.35241 0.36016 0.36645 0.36741 0.37544 0.38121 0.38422 0.39144 0.39794 0.39863 0.41273 0.42070 0.43362 0.44018 0.44288 0.45551 0.46564 0.47578 0.47922 0.49325 0.49484 0.50281 0.50752 0.51285 0.52673 0.54752 0.55708 0.57327 0.58548 0.59598 0.60984 0.61446 0.62404 0.63208 0.64111 0.64561 0.64721 0.66050 0.66522 0.67290 0.68273 0.69234 0.70135 0.70780 0.71500 0.73047 0.74337 0.75337 0.75378 0.75673 0.76815 0.77336 0.78478 0.79168 0.79628 0.79903 0.80259 0.82760 0.83883 0.84492 0.85293 0.86086 0.86549 0.87212 0.87891 0.88378 0.89847 0.90605 0.90830 0.91494 0.92279 0.92459 0.93897 0.94905 0.96036 0.96826 0.98032 0.98704 0.99042 0.99672 1.00724 1.01720 1.02666 1.03203 1.03910 1.04399 1.05691 1.07297 1.07545 1.08991 1.09790 1.10225 1.11193 1.11382 1.12602 1.13288 1.14024 1.15396 1.15635 1.17465 1.17791 1.18867 1.19687 1.21162 1.22227 1.22685 1.23947 1.24545 1.25710 1.26940 1.27846 1.29059 1.30791 1.34184 1.35457 1.36054 1.36526 1.36825 1.37909 1.39448 1.40773 1.41192 1.41829 1.42623 1.43375 1.45507 1.47606 1.48819 1.49543 1.51622 1.52488 1.53834 1.55766 1.57495 1.58973 1.60356 1.62657 1.63948 1.65861 1.72005 1.72429 1.76270 1.76399 1.81887 1.82801 1.86689 1.89966 1.92449 1.99917 2.01655 2.03924 2.06670 2.09361 2.10442 2.13071 2.15609 2.21155 2.54720 2.56059 2.56860 2.59765 2.60451 2.62040 2.63444 2.64952 2.65641 2.65762 2.67387 2.71401 2.74366 2.77167 2.78447 2.81786 2.86206 2.86627 2.90467 2.92083 2.94702 2.98256 2.98787 3.00424 3.02940 3.03405 3.05563 3.07189 3.09662 3.11891 3.12424 3.14214 3.15095 3.15983 3.16346 3.16840 3.17957 3.18146 3.19113 3.21397 3.22020 3.22532 3.22800 3.24546 3.26530 3.27978 3.28307 3.29044 3.29609 3.30270 3.33158 3.33856 3.34130 3.34707 3.35862 3.36387 3.37321 3.38904 3.40461 3.42002 3.43452 3.45718 3.48291 3.52109 3.56413 3.64509 3.67845 3.67968 3.70867 3.72515 3.75152 3.77032 3.82613 3.84107 3.84294 3.84908 3.87898 3.88711 3.88978 3.89467 3.90937 3.92599 3.94396 3.96110 3.97670 3.99014 4.00221 4.01235 4.03030 4.04637 4.07667 4.09333 4.12667 4.16660 4.20249 4.22459 4.23274 4.26565 4.27619 4.28859 4.29770 4.32289 4.45561 4.49015 4.49607 4.50646 4.51623 4.51773 4.53395 4.57408 4.61311 4.66045 4.67082 4.67391 4.69350 4.70916 4.71409 4.73603 4.77208 4.78791 4.83751 4.85631 4.89919 4.93190 4.93529 4.95303 4.98662 5.00509 5.01393 5.02535 5.04738 5.05187 5.06119 5.07926 5.08268 5.09003 5.10453 5.10561 5.10682 5.11111 5.11752 5.13150 5.13963 5.14971 5.16582 5.16834 5.17615 5.20017 5.20237 5.21652 5.22673 5.24819 5.25605 5.28783 5.30244 5.31135 5.32062 5.32954 5.34070 5.34162 5.35392 5.36560 5.37137 5.37647 5.39639 5.42248 5.43260 5.44037 5.44466 5.45004 5.45425 5.45644 5.47260 5.47566 5.48101 5.49281 5.53605 5.56803 5.59197 5.59720 5.60084 5.62781 5.64013 5.64994 5.65391 5.66387 5.68132 5.69124 5.70896 5.71173 5.73259 5.77689 6.56772 6.62695 6.79666 6.81432 6.83145 6.84009 6.86260 6.87557 6.87881 6.88410 6.89135 6.89882 6.90561 6.90618 6.93390 6.95802 6.96359 6.98329 7.01350 14.19866 14.21239 14.21870 14.22151 14.22414 14.22555 14.22814 14.23306 14.24363 14.25317 14.26140 14.27219 14.27980 14.28364 14.29435 14.29724 14.31504 14.31973 14.33586 14.34011 14.35829 14.36391 14.36474 14.37327 14.37787 14.39101 14.43202 14.54255 14.54748 14.54854 14.55722 14.56222 14.57141 14.57299 14.57334 14.69760 14.76295 14.91349 14.91589 14.92830 14.93323 14.94485 14.95278 14.95907 14.96556 49.83818 49.85199 49.86876 49.87953 49.89196 49.91112 49.91646 49.92391 49.94901 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 -0.497390 0.251838 0.250846 0.563779 0.229293 0.272530 -0.609214 0.287686 -0.788729 0.509426 0.341695 0.604124 -0.651953 0.445816 -0.585078 0.258926 -0.645721 0.382109 -0.643623 0.255271 0.403315 -0.661032 0.406529 0.284851 -0.656052 0.327841 0.329799 0.333118 1.00000 -1.6052 0.8275 0.1618 1.8132 29.1593 -36.9577 -40.2652 4.7523 -0.9258 1.3128 45.1805 -20.9365 -24.2440 4.7523 -0.9258 1.3128 -303.8694 35.5967 -7.9644 19.6510 -86.1445 34.2572 24.1712 -9.8087 12.3584 5.8176 -442.4599 -405.6944 -185.1869 234.7398 -286.3180 8.1249 20.2279 44.1374 7.0938 -339.8018 -473.0152 -167.2971 -59.3339 -31.9804 -8.9407 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-175 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF171 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6853388 RMSD=6.403e-09 Dipole=-0.4313641,-0.5308461,0.2025069 Quadrupole=-15.2685135,29.800437,-14.5319235,4.7265187,-2.3389137,-12.9488635 PG=C01 [X(H19O9)] 0 -0.161955129 -5.7993052244 1.8816017096 0 0.6841456334 -6.0880147332 2.2392924115 0 -0.8403913023 -6.3381442089 2.3019539666 0 -0.6043300662 -2.3235023583 0.4980392649 0 -0.5490181866 -4.1528753647 -0.7544832699 0 -1.7952871105 3.2754009846 -0.9991225152 0 0.8134053909 2.7122098148 1.1445508788 0 0.739630461 3.0192049937 2.0548027713 0 -0.6288485712 -1.3480687123 0.7992028981 0 -1.4669056088 -0.8652641591 0.5126435275 0 -0.0683243155 2.8003769978 0.7314201666 0 0.1900011014 -0.7850615759 0.4912696374 0 -0.6014800422 -3.7851894789 0.1322987512 0 -0.4360625297 -4.5110350744 0.7740491689 0 2.234468428 3.6275228707 -1.0971536545 0 3.1135630028 4.0144966801 -1.1461239716 0 -1.3157331042 2.5037258862 -0.6757649928 0 -0.6757975328 2.2561649474 -1.3836660291 0 -2.5735947422 0.117755482 -0.0265135572 0 -3.4826951714 0.1584409983 0.2854530737 0 -2.2800885359 1.0255190436 -0.249424089 0 0.7968790199 1.7074520002 -2.2095782799 0 1.4476692256 2.426431951 -2.0115730724 0 0.848575229 1.5136582321 -3.1517170751 0 1.2481444906 0.1424678549 0.0824476822 0 1.2745301467 0.9445487523 0.6386568114 0 1.1925148687 0.4791079408 -0.8327689318 0 2.0005262331 3.5196778701 -0.1593785391