Gaussian 16 GINC-BELVIS16 LAMSABHI Optimization acidity/ CONF6 gas EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 30 30 61 61 388 (5D, 7F) 6-311+G(d,p) 84 84 C1[X(BF3H17O9)] C1[X(BF3H17O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 211.8008096 -1 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.746,-1.0493,.9103;-2.0383,-.8768,1.4366;-.003,.1375,1.15;-.1208,-2.1141,1.5743;-.7846,-1.2693,-.5294;-1.1867,-2.1198,-.7188;1.9584,-2.4998,.917;-.9198,2.9891,.2882;3.0559,.8586,-.8249;.1294,2.1291,-1.0457;-.6073,1.7812,-1.6009;3.1453,.3016,.9436;3.1654,-.6719,.818;.2798,1.4078,-.4233;2.2594,.4543,1.282;-1.4946,3.0771,1.071;-1.1454,2.4146,1.6733;2.7838,-2.3795,.4372;2.4952,-2.209,-.4875;2.8268,.9938,-1.7651;2.0452,1.5605,-1.7468;-3.5786,1.453,.095;-3.3307,.6536,.5712;-2.9763,2.1306,.4549;-2.0058,.8509,-2.1431;-2.6825,1.1168,-1.4899;-1.6624,.0241,-1.7746;1.7649,-1.5741,-1.9683;2.1725,-.6869,-2.0413;.8872,-1.4067,-1.5971; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5229282/Gau-13243.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5229282/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/gas #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 acidity/ CONF6 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 29 30 11 19 19 19 16 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 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 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 3 1 1 1 0 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 -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 -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 R31 R32 R33 1 1 1 1 3 5 5 5 7 8 8 9 9 10 10 10 11 12 12 13 16 16 18 19 20 20 22 22 22 25 25 28 28 2 3 4 5 14 6 27 30 18 10 16 12 20 11 14 21 25 13 15 18 17 24 19 28 21 29 23 24 26 26 27 29 30 1.406 1.4205 1.402 1.4569 2.0419 0.9596 1.9985 1.9884 0.9623 1.9026 0.9751 1.8563 0.9771 0.9859 0.9645 2.1178 1.765 0.9817 0.9606 1.7907 0.9611 1.863 0.9835 1.769 0.9657 1.8246 0.963 0.9755 1.8515 0.9774 0.9682 0.9791 0.9676 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 2 2 2 3 3 4 1 1 1 1 6 6 27 10 8 8 8 11 11 14 10 9 9 13 3 8 8 17 7 7 13 9 9 21 10 23 23 24 11 11 26 22 5 19 19 29 1 1 1 1 1 1 3 5 5 5 5 5 5 8 10 10 10 10 10 10 11 12 12 12 14 16 16 16 18 18 18 20 20 20 21 22 22 22 25 25 25 26 27 28 28 28 3 4 5 4 5 5 14 6 27 30 27 30 30 16 11 14 21 14 21 21 25 13 15 15 10 17 24 24 13 19 19 21 29 29 20 24 26 26 26 27 27 25 25 29 30 30 108.366 109.0103 111.3518 108.7439 107.8645 111.4175 117.5276 109.8736 121.9795 121.2504 105.4612 100.6666 94.5557 158.2295 98.1788 88.3734 148.4629 102.4785 113.255 82.6281 162.0011 100.1764 104.0937 102.805 160.2019 103.1046 99.0589 98.3957 101.3 103.8086 95.5756 104.633 95.871 104.6649 153.6507 103.6066 98.5095 98.2271 101.529 92.9869 102.9162 163.0563 161.0247 102.4595 96.6261 104.4375 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 12 12 18 16 20 5 12 12 18 16 20 5 9 13 19 24 29 30 9 13 19 24 29 30 20 18 28 22 28 28 20 18 28 22 28 28 5 1 1 1 3 7 5 1 1 1 3 7 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 166.195 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 166.745 168.4604 165.695 167.5215 168.8789 183.2484 174.1563 172.0771 184.4516 184.926 178.0398 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2 4 5 2 2 2 3 3 3 4 4 4 1 1 6 30 1 1 6 6 27 27 16 16 16 10 10 9 9 15 15 13 13 15 15 8 14 21 8 11 21 8 11 14 10 10 8 8 17 17 7 7 13 13 9 29 9 9 21 21 23 24 11 27 11 26 1 1 1 1 1 1 1 1 1 1 1 1 3 5 5 5 5 5 5 5 5 5 8 8 8 8 8 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 16 16 16 16 18 18 18 18 20 20 20 20 20 20 22 22 25 25 25 25 3 3 3 5 5 5 5 5 5 5 5 5 14 27 27 27 28 28 28 28 28 28 10 10 10 16 16 18 18 18 18 20 20 20 20 11 11 11 14 14 14 21 21 21 25 25 22 22 22 22 28 28 28 28 21 21 28 28 28 28 26 26 26 26 27 27 14 14 14 6 27 30 6 27 30 6 27 30 10 25 25 25 19 29 19 29 19 29 11 14 21 17 24 7 19 7 19 21 29 21 29 25 25 25 3 3 3 20 20 20 26 27 23 26 23 26 29 30 29 30 10 10 19 30 19 30 25 25 22 22 5 5 -103.3113 138.3227 17.3575 -68.1297 55.9176 175.1542 173.0906 -62.8621 56.3745 53.81 177.8574 -62.906 89.8836 27.6707 153.7222 -103.8803 27.9247 -74.8903 -91.3168 165.8681 161.2759 58.4608 76.029 -26.3454 -99.3868 38.3912 -62.4986 -117.5793 -13.2485 -12.6722 91.6586 126.3525 21.8395 21.7278 -82.7852 -67.1832 22.9563 110.2088 24.2473 -73.7703 173.9508 80.3824 -94.6779 5.7816 61.3636 -42.4688 99.2021 0.3307 -4.5882 -103.4597 119.5769 14.3308 18.2667 -86.9795 -46.478 53.7521 -15.8216 81.9792 -121.347 -23.5462 -41.7135 63.474 -54.367 41.4493 40.3179 -62.2324 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 401 A 388 A 604 401 1065.5201796546 30 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= 388 RedAO= T EigKep= 2.46D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Berny optimization. local minimum Step number 25 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00209 0.00321 0.00464 0.00570 0.00674 0.00733 0.00818 0.00854 0.00915 0.01076 0.01223 0.01300 0.01707 0.01965 0.02135 0.02439 0.02610 0.02756 0.03141 0.03390 0.04096 0.04160 0.04406 0.04520 0.04699 0.04931 0.05194 0.05334 0.05463 0.05726 0.05878 0.05992 0.06071 0.06213 0.06517 0.06766 0.06944 0.07176 0.07196 0.07481 0.07610 0.07972 0.08193 0.08458 0.08850 0.09209 0.09471 0.09906 0.10235 0.10347 0.11568 0.12057 0.12707 0.14438 0.14730 0.15844 0.16986 0.18005 0.19101 0.19443 0.29517 0.35329 0.40284 0.43616 0.44917 0.45461 0.47296 0.48441 0.49493 0.49989 0.50492 0.50956 0.51117 0.51808 0.52883 0.53061 0.54926 0.55083 0.55474 0.55505 0.56464 0.59706 0.71622 -3.25691530e-07 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 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2.67761 2.72270 2.66653 2.75014 3.57146 1.81775 3.64692 3.66719 1.82909 3.71478 1.84437 3.56874 1.84982 1.85950 1.83308 3.80652 3.45817 1.85554 1.82590 3.48451 1.82531 3.60556 1.85721 3.45142 1.83603 3.50067 1.83161 1.84579 3.56165 1.84964 1.83960 1.85337 1.83717 1.88451 1.90276 1.95115 1.89888 1.87425 1.95034 2.10264 1.91379 2.07207 2.05162 1.89547 1.80548 1.69846 2.66740 1.73508 1.45554 2.50276 1.77918 2.04127 1.48559 2.74508 1.78511 1.80177 1.78623 2.84336 1.78960 1.76436 1.69236 1.75037 1.80855 1.66542 1.81942 1.67846 1.83829 2.66630 1.79929 1.72709 1.74471 1.80102 1.62691 1.79285 2.80603 2.85019 1.82159 1.69659 1.82334 2.86403 2.84858 2.90664 2.82081 2.90945 2.93522 3.19390 3.02519 2.99138 3.23102 3.23538 3.09975 -1.80868 2.41176 0.29797 -1.18688 1.00502 3.04212 3.03231 -1.05898 0.97812 0.95122 -3.14007 -1.10297 1.70661 0.39319 2.59388 -1.82368 0.54458 -1.28661 -1.52750 2.92451 2.79787 0.96669 1.37831 -0.38560 -1.65217 0.58287 -1.15894 -2.05113 -0.23750 -0.23952 1.57411 2.26814 0.43503 0.44764 -1.38548 -1.19624 0.29037 1.87111 0.33514 -1.37995 2.86907 1.34452 -1.67403 0.08742 1.12957 -0.68331 1.82571 0.09439 0.02823 -1.70309 2.06752 0.22632 0.31998 -1.52122 -0.83482 0.92158 -0.28043 1.44084 -2.11643 -0.39516 -0.69842 1.13592 -1.00011 0.68289 0.79152 -1.02885 -0.00001 0.00008 -0.00000 0.00003 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00001 -0.00002 0.00003 0.00002 -0.00000 -0.00000 -0.00000 0.00004 0.00003 0.00001 0.00001 0.00001 0.00002 -0.00000 0.00001 0.00002 0.00003 0.00001 -0.00001 0.00004 0.00004 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00002 0.00002 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00000 0.00002 -0.00000 0.00003 -0.00000 -0.00000 0.00002 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00002 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00002 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00003 -0.00001 -0.00000 -0.00000 0.00000 0.00002 0.00000 0.00001 -0.00004 0.00014 0.00004 -0.00021 0.00012 -0.00001 0.00059 0.00048 0.00000 -0.00039 0.00001 0.00158 -0.00010 0.00001 0.00000 -0.00054 -0.00010 -0.00003 -0.00002 0.00052 0.00001 -0.00018 -0.00007 0.00051 0.00001 0.00134 -0.00003 0.00002 -0.00039 0.00001 -0.00003 -0.00012 -0.00003 -0.00004 -0.00000 0.00008 -0.00010 -0.00001 0.00005 -0.00085 0.00020 0.00018 0.00021 -0.00058 -0.00023 0.00009 -0.00022 0.00018 0.00006 -0.00022 -0.00003 0.00014 0.00067 -0.00037 -0.00041 0.00012 0.00003 0.00030 -0.00005 0.00008 -0.00065 -0.00036 -0.00000 -0.00028 0.00006 0.00018 -0.00077 0.00029 -0.00003 0.00037 0.00010 0.00006 -0.00003 -0.00010 0.00004 -0.00031 0.00041 0.00043 -0.00001 -0.00019 0.00028 -0.00030 -0.00023 -0.00091 -0.00060 -0.00000 0.00055 0.00023 0.00000 0.00020 -0.00034 0.00006 0.00014 0.00013 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0.00002 -0.00007 -0.00004 0.00012 0.00001 0.00002 0.00003 0.00001 -0.00001 -0.00012 -0.00001 0.00010 0.00004 0.00001 0.00004 -0.00004 0.00007 0.00007 0.00010 -0.00015 0.00005 0.00005 0.00014 0.00003 -0.00002 0.00014 -0.00010 0.00044 0.00028 -0.00016 -0.00007 0.00018 0.00012 -0.00008 0.00015 0.00019 -0.00006 0.00015 0.00009 0.00009 -0.00017 -0.00011 -0.00021 -0.00007 -0.00000 -0.00011 -0.00004 0.00002 -0.00008 0.00035 0.00016 0.00031 0.00023 0.00017 0.00002 0.00009 -0.00006 0.00021 0.00006 -0.00008 0.00002 0.00018 0.00019 0.00015 -0.00034 -0.00036 -0.00043 -0.00045 0.00024 0.00017 0.00029 0.00023 -0.00002 -0.00012 -0.00021 -0.00053 -0.00053 -0.00064 0.00028 0.00057 0.00045 0.00008 0.00020 0.00013 0.00014 0.00009 0.00011 0.00007 0.00004 0.00008 0.00005 -0.00040 -0.00028 -0.00011 -0.00009 -0.00011 -0.00009 -0.00045 -0.00041 0.00007 0.00015 -0.00022 -0.00030 -0.00008 0.00028 -0.00002 -0.00014 -0.00002 -0.00002 0.00015 0.00042 0.00001 -0.00002 -0.00001 0.00065 -0.00004 0.00002 0.00000 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-0.00055 -0.00175 -0.00157 -0.00016 0.00007 0.00042 0.00007 0.00054 0.00019 0.00029 0.00014 0.00068 0.00053 0.00131 0.00141 -0.00020 0.00021 -0.00015 0.00026 -0.00070 -0.00058 0.00051 0.00055 -0.00121 -0.00133 2.67753 2.72298 2.66651 2.75000 3.57144 1.81773 3.64707 3.66761 1.82911 3.71476 1.84437 3.56939 1.84978 1.85952 1.83308 3.80584 3.45821 1.85555 1.82591 3.48495 1.82533 3.60557 1.85717 3.45157 1.83604 3.50193 1.83161 1.84580 3.56110 1.84969 1.83962 1.85326 1.83715 1.88442 1.90283 1.95125 1.89879 1.87416 1.95043 2.10181 1.91410 2.07234 2.05180 1.89482 1.80523 1.69844 2.66712 1.73527 1.45551 2.50239 1.77907 2.04154 1.48619 2.74462 1.78472 1.80182 1.78622 2.84377 1.78957 1.76446 1.69174 1.75002 1.80853 1.66501 1.81946 1.67874 1.83757 2.66661 1.79930 1.72742 1.74488 1.80115 1.62698 1.79260 2.80612 2.84992 1.82214 1.69706 1.82330 2.86398 2.84876 2.90678 2.82086 2.90838 2.93455 3.19408 3.02585 2.99153 3.23118 3.23578 3.09934 -1.80847 2.41198 0.29819 -1.18722 1.00427 3.04174 3.03207 -1.05962 0.97785 0.95111 -3.14059 -1.10312 1.71005 0.39501 2.59575 -1.82224 0.54433 -1.28747 -1.52792 2.92347 2.79819 0.96638 1.37845 -0.38532 -1.65312 0.58252 -1.15865 -2.05131 -0.23774 -0.23966 1.57392 2.26738 0.43497 0.44697 -1.38543 -1.19644 0.29016 1.87159 0.33181 -1.38348 2.86516 1.34397 -1.67578 0.08585 1.12941 -0.68324 1.82613 0.09446 0.02877 -1.70290 2.06781 0.22646 0.32066 -1.52069 -0.83351 0.92298 -0.28063 1.44105 -2.11659 -0.39491 -0.69912 1.13534 -0.99960 0.68344 0.79031 -1.03018 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000014 0.001388 0.000381 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.581013e-07 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 R31 R32 R33 1 1 1 1 3 5 5 5 7 8 8 9 9 10 10 10 11 12 12 13 16 16 18 19 20 20 22 22 22 25 25 28 28 2 3 4 5 14 6 27 30 18 10 16 12 20 11 14 21 25 13 15 18 17 24 19 28 21 29 23 24 26 26 27 29 30 1.4169 1.4408 1.4111 1.4553 1.8899 0.9619 1.9299 1.9406 0.9679 1.9658 0.976 1.8885 0.9789 0.984 0.97 2.0143 1.83 0.9819 0.9662 1.8439 0.9659 1.908 0.9828 1.8264 0.9716 1.8525 0.9692 0.9767 1.8847 0.9788 0.9735 0.9808 0.9722 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 2 2 2 3 3 4 1 1 1 1 6 6 27 10 8 8 8 11 11 14 10 9 9 13 3 8 8 17 7 7 13 9 9 21 10 23 23 24 11 11 26 22 5 19 19 29 1 1 1 1 1 1 3 5 5 5 5 5 5 8 10 10 10 10 10 10 11 12 12 12 14 16 16 16 18 18 18 20 20 20 21 22 22 22 25 25 25 26 27 28 28 28 3 4 5 4 5 5 14 6 27 30 27 30 30 16 11 14 21 14 21 21 25 13 15 15 10 17 24 24 13 19 19 21 29 29 20 24 26 26 26 27 27 25 25 29 30 30 107.9742 109.0199 111.7927 108.798 107.3868 111.7464 120.4721 109.6519 118.721 117.5491 108.6027 103.4464 97.3143 152.8306 99.4127 83.3965 143.3977 101.9397 116.9562 85.1178 157.2817 102.2793 103.234 102.3434 162.9126 102.5367 101.0907 96.9652 100.2889 103.622 95.4216 104.2448 96.1689 105.3264 152.7679 103.0918 98.9552 99.9643 103.1908 93.2151 102.7226 160.7739 163.3036 104.3697 97.2076 104.4695 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 12 12 18 16 20 5 12 12 18 16 20 9 13 19 24 29 30 9 13 19 24 29 20 18 28 22 28 28 20 18 28 22 28 5 1 1 1 3 7 5 1 1 1 3 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 164.0965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 163.2116 166.5383 161.6205 166.6993 168.1754 182.9971 173.3304 171.3935 185.1241 185.3738 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 2 4 5 2 2 2 3 3 3 4 4 4 1 1 6 30 1 1 6 6 27 27 16 16 16 10 10 9 9 15 15 13 13 15 15 8 14 21 8 11 21 8 11 14 10 10 8 8 17 17 7 7 13 13 9 29 9 9 21 21 23 24 11 27 11 1 1 1 1 1 1 1 1 1 1 1 1 3 5 5 5 5 5 5 5 5 5 8 8 8 8 8 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 16 16 16 16 18 18 18 18 20 20 20 20 20 20 22 22 25 25 25 3 3 3 5 5 5 5 5 5 5 5 5 14 27 27 27 28 28 28 28 28 28 10 10 10 16 16 18 18 18 18 20 20 20 20 11 11 11 14 14 14 21 21 21 25 25 22 22 22 22 28 28 28 28 21 21 28 28 28 28 26 26 26 26 27 14 14 14 6 27 30 6 27 30 6 27 30 10 25 25 25 19 29 19 29 19 29 11 14 21 17 24 7 19 7 19 21 29 21 29 25 25 25 3 3 3 20 20 20 26 27 23 26 23 26 29 30 29 30 10 10 19 30 19 30 25 25 22 22 5 -103.6295 138.1834 17.0723 -68.0033 57.5835 174.3007 173.7384 -60.6748 56.0423 54.5006 -179.9126 -63.1955 97.7815 22.528 148.6186 -104.4892 31.2019 -73.7171 -87.5192 167.5619 160.306 55.3871 78.9712 -22.0933 -94.6624 33.3958 -66.4026 -117.5211 -13.6079 -13.7234 90.1897 129.9548 24.9251 25.6478 -79.3819 -68.5393 16.6369 107.2068 19.2021 -79.0655 164.3858 77.0354 -95.915 5.0088 64.7194 -39.1507 104.6056 5.4081 1.6174 -97.5801 118.4603 12.967 18.3336 -87.1597 -47.8315 52.8024 -16.0675 82.554 -121.2627 -22.6412 -40.0166 65.0834 -57.3022 39.1267 45.3509 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0333619396 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 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.746,-1.0493,.9103;-2.0383,-.8767,1.4366;-.003,.1375,1.15;-.1208,-2.1141,1.5744;-.7846,-1.2693,-.5294;-1.1867,-2.1198,-.7188;1.9584,-2.4998,.917;-.9198,2.9891,.2882;3.0559,.8586,-.8249;.1294,2.1291,-1.0457;-.6073,1.7812,-1.6009;3.1453,.3016,.9436;3.1654,-.6719,.818;.2798,1.4078,-.4233;2.2594,.4544,1.282;-1.4946,3.0771,1.071;-1.1454,2.4146,1.6733;2.7838,-2.3795,.4372;2.4951,-2.209,-.4875;2.8268,.9938,-1.7651;2.0452,1.5605,-1.7468;-3.5786,1.453,.095;-3.3307,.6536,.5712;-2.9763,2.1306,.4549;-2.0058,.8509,-2.1431;-2.6825,1.1168,-1.4899;-1.6624,.0241,-1.7746;1.7649,-1.5741,-1.9683;2.1725,-.6869,-2.0413;.8872,-1.4067,-1.5971; 0.000000 1.406020 0.000000 1.420523 2.292033 0.000000 1.401990 2.286193 2.294209 0.000000 1.456928 2.364571 2.326004 2.362196 0.000000 1.998528 2.629868 3.160498 2.528726 0.959638 0.000000 3.068866 4.344914 3.294930 2.214552 3.336205 3.565356 0.000000 4.089707 4.185051 3.116923 5.323064 4.338275 5.214019 6.229597 0.000000 4.594027 5.837523 3.711709 4.968381 4.400496 5.184730 3.939247 4.645862 0.000000 3.833345 4.460516 2.967422 4.993218 3.556828 4.460051 5.350215 1.902579 3.198027 0.000000 3.786444 4.282428 3.261110 5.048994 3.238079 4.041250 5.590182 2.263941 3.856470 0.985871 0.000000 4.119235 5.338678 3.159296 4.111087 4.481218 5.233794 3.042578 4.917066 1.856284 4.048857 4.769279 0.000000 3.930636 5.244360 3.286912 3.667612 4.216009 4.837224 2.192705 5.511129 2.248013 4.531746 5.109045 0.981741 0.000000 2.977958 3.748672 2.041872 4.068794 2.882903 3.831708 4.459119 2.108538 2.858182 0.964524 1.520912 3.362014 3.767304 0.000000 3.381009 4.501751 2.288226 3.513926 3.939269 4.743911 2.991816 4.185678 2.288452 3.572166 4.276672 0.960616 1.518102 2.781358 0.000000 4.196810 4.007773 3.297370 5.393413 4.685782 5.505078 6.561171 0.975132 5.405798 2.831355 3.099322 5.408163 5.986174 2.857999 4.584257 0.000000 3.569320 3.418514 2.600820 4.644172 4.307326 5.126832 5.861484 1.516399 5.129571 3.016582 3.378056 4.838103 5.370349 2.727778 3.948149 0.961053 0.000000 3.801702 5.148807 3.822239 3.130600 3.860096 4.143491 0.962272 6.523903 3.486037 5.438111 5.741555 2.752362 1.790724 4.621081 3.003285 6.962845 6.320613 0.000000 3.715339 5.101901 3.798407 3.332192 3.411960 3.690165 1.531382 6.267709 3.136673 4.972730 5.175626 2.962055 2.125160 4.241846 3.206294 6.803668 6.268986 0.983549 0.000000 4.908878 6.117174 4.152002 5.431361 4.437437 5.186281 4.489215 4.715400 0.977114 3.013787 3.527114 2.813828 3.092182 2.908446 3.146142 5.573026 5.442434 4.028788 3.464148 0.000000 4.654218 5.722702 3.822492 5.405939 4.182983 5.004633 4.856889 3.869550 1.537522 2.117828 2.665679 3.167519 3.580019 2.211630 3.231595 4.771800 4.754607 4.564981 3.999702 0.965655 0.000000 3.866485 3.098382 3.953344 5.183480 3.950600 4.375870 6.852661 3.076734 6.724287 3.937987 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3.528732 6.628471 6.917192 3.856593 5.745359 2.849037 3.042912 7.267677 7.006688 6.629413 5.883485 0.000000 2.949285 1.963477 3.274070 4.173749 3.301106 3.658553 5.911314 3.414746 6.408317 4.151463 3.755175 6.220221 6.407562 3.777387 5.315296 3.072583 2.953343 6.613139 6.421662 6.510282 5.868923 0.969246 0.000000 3.766005 3.105944 3.483206 5.069208 4.124457 4.720980 6.583480 2.304211 6.189680 3.539163 3.264341 6.160814 6.569722 3.434491 5.273191 1.907978 2.240612 7.160064 6.949340 6.263320 5.482341 0.976749 1.523929 0.000000 3.705801 3.873321 3.774448 5.035060 2.875931 3.374642 5.983100 3.495506 5.233055 2.763895 1.829985 5.955308 6.137397 2.892613 5.344664 3.983556 4.150012 6.330122 5.723947 4.876331 4.162580 2.827372 3.050966 3.104238 0.000000 3.659819 3.478768 3.748123 5.047148 3.146349 3.620868 6.272284 3.218081 5.757290 3.083954 2.263702 6.248884 6.478943 3.144388 5.525375 3.495914 3.721578 6.729991 6.234796 5.522817 4.768036 1.884741 2.249535 2.267901 0.978790 0.000000 2.922602 3.266304 3.223317 4.178565 1.929867 2.415374 5.110380 3.733104 4.868229 2.883199 2.120452 5.436137 5.491279 2.703348 4.830585 4.161337 4.099198 5.496643 4.901137 4.597157 4.027054 3.034808 2.941249 3.356087 0.973473 1.524914 0.000000 3.746443 5.076519 3.832494 3.920499 2.898441 3.245321 3.069109 5.693085 3.008639 4.100741 4.129548 3.727056 3.288137 3.614316 3.802435 6.286537 5.840927 2.784475 1.826414 2.813183 3.192667 6.415959 6.015841 6.434157 4.506076 5.220174 3.783739 0.000000 4.056563 5.383961 3.788923 4.381955 3.337651 3.886823 3.527110 5.271124 2.186228 3.553547 3.731286 3.308983 3.085544 3.194742 3.481691 5.958836 5.586646 3.137546 2.277451 1.852474 2.308050 6.445100 6.151279 6.335194 4.478270 5.214805 3.909533 0.980759 0.000000 2.914830 4.181418 3.155192 3.303583 1.940593 2.357819 2.975711 5.064352 3.257115 3.620293 3.529784 3.794640 3.444470 3.058846 3.619378 5.593738 5.151163 2.998258 2.174050 3.115260 3.222560 5.494492 5.071658 5.569308 3.704131 4.352451 2.905836 0.972188 1.543866 0.000000 BF3H17O9(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 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2818,-1.503,-.0528;1.5549,-2.0877,-.2649;.1593,-.3716,-.9365;-.717,-2.4449,-.3789;.1338,-1.0096,1.3083;.1123,-1.7511,1.9206;-2.6479,-1.8891,-.2702;2.0625,1.8097,-1.3814;-2.3402,2.0973,-.5823;.7043,2.2556,-.0321;1.2129,2.0458,.7837;-2.4429,.7117,-1.8614;-2.9496,.0213,-1.381;.3427,1.388,-.2719;-1.5482,.3468,-1.8645;2.5686,1.1798,-1.9288;1.9226,.4815,-2.0964;-3.4088,-1.2981,-.1775;-3.1961,-.7708,.624;-2.1738,2.6148,.2318;-1.2204,2.8001,.2065;3.7808,-.2988,.1833;3.1954,-1.0637,.0749;3.5686,.2541,-.5934;2.0658,.9988,2.0187;2.8154,.6233,1.5137;1.3963,.2942,1.9645;-2.3854,.3196,1.8446;-2.3665,1.199,1.4107;-1.4828,-.0247,1.7352; 0.5931315 0.3843812 0.3280005 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= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 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= 388 RedAO= T EigKep= 2.51D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 1 6.55693039e-01 -8.02860102e-01 2.96564407e-02 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 5 9 9 9 8 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 -0.000226654 -0.001146954 -0.002002866 -0.008796104 0.002719269 0.001599771 0.005640582 0.009881288 -0.002224851 0.005209484 -0.006787173 0.002302932 0.001624641 0.002061838 -0.006442395 -0.000991220 -0.001906423 0.000537243 -0.004955617 -0.001279533 0.002924635 0.002798662 0.000102411 -0.002421597 0.000982753 0.000737250 0.002755841 0.002191503 0.002799474 -0.001086053 -0.000296437 -0.000128969 -0.001314605 0.003252559 0.002218959 -0.002172311 0.000600234 -0.002402261 0.000893977 0.000008091 -0.004209982 0.003976763 -0.005157739 0.000530409 0.002402648 -0.003368420 0.001878132 -0.000016729 0.002020597 -0.002701269 0.002733239 0.003627921 0.000492761 0.000209687 -0.000402233 -0.001087781 -0.001703722 0.001723416 -0.002177775 -0.002614470 -0.003442442 0.003442677 0.000136662 -0.001806776 0.001007226 -0.003326539 0.001497815 -0.004934255 0.003315097 0.000722841 0.002350388 0.001793955 0.000200288 0.002191313 -0.002766190 -0.002543825 0.000189280 0.000687369 0.001937989 -0.004371007 0.002427625 0.002275592 -0.002357376 -0.001206624 0.000621168 0.001897219 -0.001376669 -0.004948667 0.000990867 0.001978179 0.009881288 0.002930759 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.50019595777 -1012.50019684982 -0.000000892044 -1012.50019683275 0.000000017064 -1012.50019687042 -0.000000037673 -1012.50019687061 -0.000000000186 -1012.50019687056 0.000000000046 -1012.50019687 6 1.009396747033e+03 -4.576004233556e+03 1.474314431109e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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) PT34767.900S Tue Aug 1 19:08:02 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 29 30 B F F F O 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 0.969784 -0.414989 -0.478761 -0.409660 -0.863478 0.258705 0.277576 0.361938 0.374464 -0.733496 0.412177 -0.663585 0.385420 0.294808 0.271248 -0.636745 0.268359 -0.681953 0.380350 -0.731762 0.342811 -0.675816 0.285136 0.383585 -0.724632 0.384953 0.345236 -0.746551 0.411798 0.353077 -1.00000 -24.55716 -24.54158 -24.54116 -19.03088 -19.02788 -19.02258 -19.01403 -19.00883 -19.00846 -19.00468 -19.00230 -19.00063 -6.75982 -1.10142 -1.06134 -1.05303 -0.92473 -0.91906 -0.91201 -0.90679 -0.90499 -0.89348 -0.89279 -0.89014 -0.87939 -0.48340 -0.44190 -0.43280 -0.43140 -0.42012 -0.41796 -0.41740 -0.41399 -0.41206 -0.40691 -0.39965 -0.39493 -0.34067 -0.32970 -0.32354 -0.31422 -0.30876 -0.30289 -0.29945 -0.29694 -0.29053 -0.28621 -0.28312 -0.27789 -0.27112 -0.26637 -0.25783 -0.22578 -0.22465 -0.21839 -0.21186 -0.20983 -0.20286 -0.20241 -0.19850 -0.19186 0.08284 0.10802 0.12195 0.12545 0.16598 0.17382 0.17421 0.18510 0.18793 0.21596 0.21948 0.22040 0.22645 0.23219 0.23431 0.24117 0.24239 0.25872 0.26162 0.26530 0.27036 0.27625 0.27873 0.28337 0.28879 0.29652 0.30362 0.30900 0.31314 0.31743 0.32102 0.32331 0.33044 0.33380 0.33650 0.34151 0.34590 0.34665 0.35473 0.35987 0.36055 0.36542 0.36983 0.37601 0.37721 0.37927 0.38423 0.38553 0.39571 0.39789 0.40686 0.41688 0.41993 0.42364 0.44427 0.45521 0.46233 0.46734 0.48041 0.49586 0.52199 0.52491 0.53349 0.54974 0.56713 0.57745 0.59197 0.60059 0.60245 0.60945 0.62108 0.62520 0.63378 0.64064 0.64269 0.64970 0.65266 0.66572 0.67561 0.68515 0.69039 0.69500 0.70148 0.71999 0.73345 0.74602 0.74714 0.75142 0.75700 0.77637 0.78347 0.79591 0.81632 0.86256 1.03979 1.05603 1.06592 1.07229 1.07877 1.08362 1.09356 1.10162 1.10430 1.10818 1.11869 1.12139 1.13228 1.13956 1.14583 1.15212 1.16550 1.16979 1.17252 1.18162 1.18461 1.19697 1.20560 1.21855 1.23143 1.24360 1.26126 1.27207 1.29674 1.33960 1.35057 1.35642 1.36446 1.38053 1.39829 1.41221 1.41717 1.42478 1.43047 1.45000 1.45557 1.47292 1.47824 1.48017 1.49370 1.49803 1.50387 1.51080 1.52442 1.52525 1.53247 1.54045 1.55232 1.55681 1.57111 1.57727 1.58660 1.59925 1.60072 1.60678 1.61967 1.64204 1.65496 1.65716 1.66834 1.70106 1.71112 1.72462 1.73211 1.74354 1.75988 1.78493 1.78938 1.80948 1.81640 1.82851 1.85500 1.87185 1.87439 1.89264 1.91658 1.92380 1.94341 1.96213 2.07607 2.12441 2.15525 2.20082 2.23784 2.25261 2.27745 2.28899 2.30467 2.31254 2.33635 2.35013 2.35466 2.38352 2.39725 2.41006 2.43104 2.45043 2.46406 2.47579 2.48419 2.49965 2.53727 2.68335 2.71341 2.72867 2.75767 2.76677 2.77948 2.78378 2.80145 2.80921 2.84396 2.85320 2.86106 2.87421 2.87629 2.88600 2.91292 2.93960 3.15924 3.18989 3.20278 3.21800 3.22210 3.22331 3.23366 3.24086 3.24291 3.25045 3.25870 3.26210 3.26501 3.27036 3.27408 3.29034 3.30260 3.32598 3.34054 3.44104 3.44950 3.45595 3.46367 3.47060 3.47158 3.48454 3.50137 3.61452 3.76773 3.78677 3.81496 3.82358 3.83001 3.84261 3.87706 3.88215 3.90083 3.90701 3.91241 3.93162 3.95371 3.95761 3.97346 3.98816 3.99969 4.01765 4.02240 4.02897 4.03426 4.03931 4.04721 4.06130 4.07769 4.08024 4.19156 4.31331 4.34439 4.45774 4.75515 4.76071 5.11868 5.13066 5.14580 5.14694 5.16086 5.17379 5.20515 5.23854 5.26143 5.40474 5.45745 5.46481 5.51150 5.52334 5.52676 5.55838 5.57967 5.60385 5.66866 5.73600 5.75235 5.76639 5.77407 5.78697 5.81321 5.82724 5.86867 6.44757 6.45330 6.50848 6.52491 6.54656 6.58610 6.64686 6.75397 6.76476 14.64916 50.00183 50.01833 50.02000 50.02505 50.02943 50.04038 50.04936 50.05575 50.07388 66.93394 66.95210 66.96370 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 29 30 B F F F O 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 0.952900 -0.411633 -0.487197 -0.402604 -0.832699 0.264546 0.281969 0.339956 0.361419 -0.713998 0.392967 -0.652460 0.368525 0.292795 0.274534 -0.617385 0.273736 -0.673521 0.365221 -0.722625 0.344510 -0.664849 0.284853 0.361909 -0.713881 0.370967 0.345874 -0.730234 0.398806 0.347599 -1.00000 6.86005444e-01 -9.54092232e-01 1.31919830e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7437 -2.4251 0.3353 3.0056 -137.9514 -105.1549 -99.8789 1.1523 -0.4860 -4.7015 -23.6230 9.1735 14.4495 1.1523 -0.4860 -4.7015 1.9403 -29.6423 -8.0125 23.2841 -7.6744 -2.6111 4.6286 -35.5183 11.6997 1.6578 -3136.5475 -1385.7725 -920.5684 -33.9780 -6.5529 63.3314 -25.8557 -5.9455 -6.6575 -722.5104 -692.3966 -343.8660 14.1347 10.6268 -27.4574 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.5001969 9.85E-9 3.361E-5 -12.5494068,6.121146,6.4282608,10.753362,3.0474492,2.2837022 C01 [X(B1F3H17O9)] -0.9780693 -0.5055803 0.4313552 -0.000059341 -0.000086704 0.000034037 0.000005133 0.000010636 -0.000006428 0.000065613 0.000094420 0.000020362 -0.000001680 0.000000971 0.000000270 0.000006330 0.000011138 0.000002244 -0.000001036 0.000004395 -0.000027148 -0.000017324 0.000003334 0.000016531 0.000002083 -0.000015420 0.000002610 0.000007201 -0.000007127 0.000055080 0.000056121 0.000051459 0.000056202 -0.000005116 -0.000009209 -0.000030090 0.000040274 0.000051818 -0.000026160 -0.000009266 -0.000029112 -0.000007561 -0.000067934 -0.000056307 -0.000058239 -0.000029914 -0.000008229 0.000009070 0.000007874 0.000035393 -0.000003352 -0.000007427 -0.000013206 0.000007064 0.000032658 -0.000038247 -0.000000507 -0.000010499 0.000013641 -0.000019976 0.000007321 0.000006986 -0.000003047 -0.000006854 0.000006220 -0.000014259 0.000008782 0.000031165 -0.000034079 0.000004903 -0.000022750 0.000014412 -0.000005905 -0.000002394 0.000004950 0.000070085 0.000078525 -0.000058779 -0.000045348 -0.000034038 0.000051825 -0.000041537 -0.000076444 0.000025166 0.000039432 0.000002220 0.000033982 -0.000026892 -0.000019490 -0.000034772 -0.000017737 0.000016355 -0.000009410 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7205,-.9862,.8024;-2.0032,-.7937,1.3727;.0225,.2386,.9555;-.0544,-2.013,1.5046;-.8001,-1.2714,-.6225;-1.205,-2.1334,-.7578;1.8376,-2.4689,.9934;-.8167,2.9724,.3225;3.009,.9212,-.8007;.177,2.1275,-1.1482;-.5792,1.8219,-1.6987;2.9861,.3629,1.0033;3.0709,-.612,.9213;.2725,1.3983,-.5157;2.0596,.4691,1.256;-1.3327,2.9444,1.1505;-.9444,2.1914,1.6143;2.6963,-2.38,.5555;2.4611,-2.232,-.3872;2.8086,1.0357,-1.7519;2.0232,1.6076,-1.7636;-3.5158,1.376,.2065;-3.2211,.571,.6587;-2.9195,2.0618,.5644;-2.0472,.825,-2.1459;-2.7069,1.0833,-1.4705;-1.6718,.0062,-1.7767;1.7643,-1.5697,-1.9401;2.1687,-.6806,-2.0286;.8674,-1.3965,-1.6073; Gaussian 16 GINC-BELVIS16 LAMSABHI Optimization acidity/ CONF6 gas EM64L-G16RevC.01 84 C1[X(BF3H17O9)] 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 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7205,-.9862,.8024;-2.0032,-.7937,1.3727;.0225,.2386,.9555;-.0544,-2.013,1.5046;-.8001,-1.2714,-.6225;-1.205,-2.1334,-.7578;1.8376,-2.4689,.9934;-.8167,2.9724,.3225;3.009,.9212,-.8007;.177,2.1275,-1.1482;-.5792,1.8219,-1.6987;2.9861,.3629,1.0033;3.0709,-.612,.9213;.2725,1.3983,-.5157;2.0596,.4691,1.256;-1.3327,2.9444,1.1505;-.9444,2.1914,1.6143;2.6963,-2.38,.5555;2.4611,-2.232,-.3872;2.8086,1.0357,-1.7519;2.0232,1.6076,-1.7636;-3.5158,1.376,.2065;-3.2211,.571,.6587;-2.9195,2.0618,.5644;-2.0472,.825,-2.1459;-2.7069,1.0833,-1.4705;-1.6718,.0062,-1.7767;1.7643,-1.5697,-1.9401;2.1687,-.6806,-2.0286;.8674,-1.3965,-1.6073; Optimization acidity/ CONF6 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 29 30 11 19 19 19 16 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 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 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 3 1 1 1 0 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 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/gas/CONF6/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 R31 R32 R33 1 1 1 1 3 5 5 5 7 8 8 9 9 10 10 10 11 12 12 13 16 16 18 19 20 20 22 22 22 25 25 28 28 2 3 4 5 14 6 27 30 18 10 16 12 20 11 14 21 25 13 15 18 17 24 19 28 21 29 23 24 26 26 27 29 30 1.4169 1.4408 1.4111 1.4553 1.8899 0.9619 1.9299 1.9406 0.9679 1.9658 0.976 1.8885 0.9789 0.984 0.97 2.0143 1.83 0.9819 0.9662 1.8439 0.9659 1.908 0.9828 1.8264 0.9716 1.8525 0.9692 0.9767 1.8847 0.9788 0.9735 0.9808 0.9722 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 2 2 2 3 3 4 1 1 1 1 6 6 27 10 8 8 8 11 11 14 10 9 9 13 3 8 8 17 7 7 13 9 9 21 10 23 23 24 11 11 26 22 5 19 19 29 1 1 1 1 1 1 3 5 5 5 5 5 5 8 10 10 10 10 10 10 11 12 12 12 14 16 16 16 18 18 18 20 20 20 21 22 22 22 25 25 25 26 27 28 28 28 3 4 5 4 5 5 14 6 27 30 27 30 30 16 11 14 21 14 21 21 25 13 15 15 10 17 24 24 13 19 19 21 29 29 20 24 26 26 26 27 27 25 25 29 30 30 107.9742 109.0199 111.7927 108.798 107.3868 111.7464 120.4721 109.6519 118.721 117.5491 108.6027 103.4464 97.3143 152.8306 99.4127 83.3965 143.3977 101.9397 116.9562 85.1178 157.2817 102.2793 103.234 102.3434 162.9126 102.5367 101.0907 96.9652 100.2889 103.622 95.4216 104.2448 96.1689 105.3264 152.7679 103.0918 98.9552 99.9643 103.1908 93.2151 102.7226 160.7739 163.3036 104.3697 97.2076 104.4695 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 12 12 18 16 20 5 12 12 18 16 20 5 9 13 19 24 29 30 9 13 19 24 29 30 20 18 28 22 28 28 20 18 28 22 28 28 5 1 1 1 3 7 5 1 1 1 3 7 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 164.0965 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 163.2116 166.5383 161.6205 166.6993 168.1754 182.9971 173.3304 171.3935 185.1241 185.3738 177.6027 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2 4 5 2 2 2 3 3 3 4 4 4 1 1 6 30 1 1 6 6 27 27 16 16 16 10 10 9 9 15 15 13 13 15 15 8 14 21 8 11 21 8 11 14 10 10 8 8 17 17 7 7 13 13 9 29 9 9 21 21 23 24 11 27 11 26 1 1 1 1 1 1 1 1 1 1 1 1 3 5 5 5 5 5 5 5 5 5 8 8 8 8 8 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 16 16 16 16 18 18 18 18 20 20 20 20 20 20 22 22 25 25 25 25 3 3 3 5 5 5 5 5 5 5 5 5 14 27 27 27 28 28 28 28 28 28 10 10 10 16 16 18 18 18 18 20 20 20 20 11 11 11 14 14 14 21 21 21 25 25 22 22 22 22 28 28 28 28 21 21 28 28 28 28 26 26 26 26 27 27 14 14 14 6 27 30 6 27 30 6 27 30 10 25 25 25 19 29 19 29 19 29 11 14 21 17 24 7 19 7 19 21 29 21 29 25 25 25 3 3 3 20 20 20 26 27 23 26 23 26 29 30 29 30 10 10 19 30 19 30 25 25 22 22 5 5 -103.6295 138.1834 17.0723 -68.0033 57.5835 174.3007 173.7384 -60.6748 56.0423 54.5006 -179.9126 -63.1955 97.7815 22.528 148.6186 -104.4892 31.2019 -73.7171 -87.5192 167.5619 160.306 55.3871 78.9712 -22.0933 -94.6624 33.3958 -66.4026 -117.5211 -13.6079 -13.7234 90.1897 129.9548 24.9251 25.6478 -79.3819 -68.5393 16.6369 107.2068 19.2021 -79.0655 164.3858 77.0354 -95.915 5.0088 64.7194 -39.1507 104.6056 5.4081 1.6174 -97.5801 118.4603 12.967 18.3336 -87.1597 -47.8315 52.8024 -16.0675 82.554 -121.2627 -22.6412 -40.0166 65.0834 -57.3022 39.1267 45.3509 -58.9486 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00030 0.00034 0.00075 0.00085 0.00100 0.00122 0.00190 0.00233 0.00266 0.00342 0.00363 0.00384 0.00501 0.00515 0.00566 0.00655 0.00670 0.00750 0.00784 0.00800 0.00839 0.00871 0.01009 0.01054 0.01087 0.01216 0.01247 0.01340 0.01383 0.01522 0.01532 0.01589 0.01712 0.01755 0.01775 0.01839 0.01909 0.02005 0.02091 0.02233 0.02334 0.02584 0.02714 0.02853 0.03089 0.03400 0.03781 0.04069 0.04286 0.05269 0.05570 0.06140 0.06599 0.07160 0.07356 0.07627 0.08125 0.10119 0.12377 0.13577 0.14178 0.20810 0.23020 0.25296 0.27048 0.34641 0.37720 0.41459 0.43668 0.44819 0.45269 0.45504 0.45852 0.47053 0.47694 0.48084 0.48655 0.50735 0.51144 0.51327 0.52013 0.52451 0.53575 0.53823 Angle between quadratic step and forces= 79.91 degrees. 1 2 3 0.00249110 0.00002545 0.00000000 0.00001486 0.00000634 0.00000634 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 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2.67761 2.72270 2.66653 2.75014 3.57146 1.81775 3.64692 3.66719 1.82909 3.71478 1.84437 3.56874 1.84982 1.85950 1.83308 3.80652 3.45817 1.85554 1.82590 3.48451 1.82531 3.60556 1.85721 3.45142 1.83603 3.50067 1.83161 1.84579 3.56165 1.84964 1.83960 1.85337 1.83717 1.88451 1.90276 1.95115 1.89888 1.87425 1.95034 2.10264 1.91379 2.07207 2.05162 1.89547 1.80548 1.69846 2.66740 1.73508 1.45554 2.50276 1.77918 2.04127 1.48559 2.74508 1.78511 1.80177 1.78623 2.84336 1.78960 1.76436 1.69236 1.75037 1.80855 1.66542 1.81942 1.67846 1.83829 2.66630 1.79929 1.72709 1.74471 1.80102 1.62691 1.79285 2.80603 2.85019 1.82159 1.69659 1.82334 2.86403 2.84858 2.90664 2.82081 2.90945 2.93522 3.19390 3.02519 2.99138 3.23102 3.23538 3.09975 -1.80868 2.41176 0.29797 -1.18688 1.00502 3.04212 3.03231 -1.05898 0.97812 0.95122 -3.14007 -1.10297 1.70661 0.39319 2.59388 -1.82368 0.54458 -1.28661 -1.52750 2.92451 2.79787 0.96669 1.37831 -0.38560 -1.65217 0.58287 -1.15894 -2.05113 -0.23750 -0.23952 1.57411 2.26814 0.43503 0.44764 -1.38548 -1.19624 0.29037 1.87111 0.33514 -1.37995 2.86907 1.34452 -1.67403 0.08742 1.12957 -0.68331 1.82571 0.09439 0.02823 -1.70309 2.06752 0.22632 0.31998 -1.52122 -0.83482 0.92158 -0.28043 1.44084 -2.11643 -0.39516 -0.69842 1.13592 -1.00011 0.68289 0.79152 -1.02885 -0.00001 0.00008 -0.00000 0.00003 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00001 -0.00002 0.00003 0.00002 -0.00000 -0.00000 -0.00000 0.00004 0.00003 0.00001 0.00001 0.00001 0.00002 -0.00000 0.00001 0.00002 0.00003 0.00001 -0.00001 0.00004 0.00004 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00002 0.00002 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00000 0.00002 -0.00000 0.00003 -0.00000 -0.00000 0.00002 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00002 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00002 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00003 -0.00001 -0.00000 -0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00015 0.00053 -0.00015 0.00012 -0.00189 -0.00000 0.00215 0.00060 0.00002 -0.00410 0.00013 -0.00242 0.00016 -0.00007 0.00010 -0.00085 0.00219 0.00000 0.00011 0.00172 -0.00002 0.00039 0.00008 -0.00101 0.00001 0.00088 0.00007 0.00001 -0.00161 0.00019 0.00005 -0.00005 0.00002 -0.00014 0.00023 0.00015 0.00004 -0.00033 0.00003 -0.00463 0.00027 0.00153 -0.00033 -0.00126 -0.00113 0.00050 0.00292 0.00270 0.00167 -0.00477 -0.00056 0.00260 0.00179 -0.00395 0.00065 -0.00067 -0.00008 0.00004 -0.00002 -0.00177 0.00022 -0.00045 0.00001 -0.00133 0.00014 -0.00025 -0.00152 -0.00003 0.00011 0.00041 0.00161 -0.00078 0.00076 -0.00050 0.00012 -0.00232 0.00119 0.00096 0.00005 0.00074 -0.00043 0.00099 0.00040 -0.00133 -0.00123 0.00054 0.00008 0.00032 -0.00012 0.00060 -0.00093 0.00082 0.00060 0.00074 -0.00320 -0.00345 -0.00171 -0.00291 -0.00316 -0.00142 -0.00276 -0.00302 -0.00127 0.02616 0.00841 0.00887 0.00755 0.00065 -0.00074 0.00155 0.00017 0.00305 0.00167 0.00117 0.00173 -0.00644 0.00358 0.00382 -0.00051 -0.00070 -0.00121 -0.00139 -0.00106 0.00050 -0.00102 0.00054 -0.00092 0.00125 0.00358 -0.02432 -0.02746 -0.03046 0.00715 -0.00118 -0.00088 -0.00085 -0.00044 -0.00280 -0.00338 -0.00272 -0.00330 0.00024 -0.00025 0.00082 0.00033 -0.00226 -0.00295 -0.00076 0.00026 -0.00055 0.00047 -0.00280 -0.00225 0.00270 0.00318 -0.00585 -0.00518 -0.00015 0.00054 -0.00015 0.00012 -0.00189 -0.00000 0.00215 0.00060 0.00002 -0.00410 0.00013 -0.00242 0.00016 -0.00007 0.00010 -0.00085 0.00219 0.00000 0.00011 0.00172 -0.00002 0.00039 0.00008 -0.00101 0.00000 0.00088 0.00007 0.00001 -0.00160 0.00019 0.00005 -0.00005 0.00002 -0.00015 0.00023 0.00016 0.00005 -0.00034 0.00002 -0.00463 0.00028 0.00153 -0.00034 -0.00126 -0.00113 0.00051 0.00292 0.00269 0.00167 -0.00478 -0.00057 0.00260 0.00182 -0.00395 0.00065 -0.00067 -0.00008 -0.00000 -0.00002 -0.00178 0.00022 -0.00045 0.00001 -0.00133 0.00014 -0.00024 -0.00152 -0.00003 0.00011 0.00041 0.00161 -0.00078 0.00076 -0.00049 0.00012 -0.00231 0.00119 0.00096 0.00004 0.00074 -0.00043 0.00099 0.00040 -0.00134 -0.00124 0.00054 0.00007 0.00032 -0.00012 0.00060 -0.00093 0.00083 0.00061 0.00075 -0.00320 -0.00345 -0.00170 -0.00290 -0.00315 -0.00141 -0.00276 -0.00301 -0.00127 0.02615 0.00841 0.00887 0.00756 0.00065 -0.00074 0.00156 0.00017 0.00305 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1.82279 1.69755 1.82338 2.86476 2.84815 2.90764 2.82121 2.90811 2.93397 3.19444 3.02526 2.99170 3.23091 3.23598 3.09882 -1.80785 2.41236 0.29872 -1.19008 1.00157 3.04042 3.02940 -1.06213 0.97672 0.94845 3.14010 -1.10424 1.73276 0.40159 2.60276 -1.81612 0.54522 -1.28734 -1.52594 2.92468 2.80092 0.96835 1.37947 -0.38388 -1.65860 0.58645 -1.15512 -2.05164 -0.23820 -0.24073 1.57272 2.26707 0.43553 0.44662 -1.38493 -1.19717 0.29161 1.87471 0.31082 -1.40742 2.83861 1.35167 -1.67521 0.08656 1.12871 -0.68376 1.82291 0.09101 0.02551 -1.70639 2.06776 0.22606 0.32081 -1.52089 -0.83707 0.91863 -0.28119 1.44110 -2.11698 -0.39470 -0.70122 1.13367 -0.99741 0.68607 0.78567 -1.03402 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000014 0.011025 0.002497 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.440827e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1079.8273772404 30 30 30 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) -0.0345186968 0.000000 1.416928 0.000000 1.440792 2.311609 0.000000 1.411065 2.302601 2.318883 0.000000 1.455312 2.378383 2.333870 2.372911 0.000000 1.996192 2.640280 3.173106 2.541043 0.961912 0.000000 2.962954 4.207441 3.259880 2.012235 3.317047 3.526587 0.000000 3.988735 4.085820 2.928881 5.179980 4.347747 5.233218 6.091249 0.000000 4.485247 5.725993 3.531145 4.827861 4.398665 5.204791 4.010426 4.483892 0.000000 3.782320 4.431935 2.831521 4.922925 3.575438 4.496407 5.335913 1.965778 3.097857 0.000000 3.763063 4.278121 3.148556 5.024218 3.282565 4.113500 5.612454 2.337786 3.807023 0.984004 0.000000 3.949642 5.134953 2.966562 3.891122 4.432745 5.186318 3.055831 4.662026 1.888498 3.954043 4.705433 0.000000 3.811696 5.097396 3.164961 3.474287 4.219295 4.839114 2.230350 5.321577 2.306367 4.490259 5.109901 0.981912 0.000000 2.899916 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2.844540 3.151091 5.405330 5.172192 4.123592 3.558262 0.000000 4.565065 5.640420 3.642779 5.301507 4.190613 5.042551 4.924754 3.778817 1.539558 2.014325 2.612046 3.183080 3.637631 2.160060 3.227225 4.641241 4.534002 4.661746 4.102257 0.971586 0.000000 3.707948 2.890597 3.791397 5.015150 3.882173 4.311113 6.637940 3.138006 6.617775 4.004603 3.528732 6.628471 6.917192 3.856593 5.745359 2.849037 3.042912 7.267677 7.006688 6.629413 5.883485 0.000000 2.949285 1.963477 3.274070 4.173749 3.301106 3.658553 5.911314 3.414746 6.408317 4.151463 3.755175 6.220221 6.407562 3.777387 5.315296 3.072583 2.953343 6.613139 6.421662 6.510282 5.868923 0.969246 0.000000 3.766005 3.105944 3.483206 5.069208 4.124457 4.720980 6.583480 2.304211 6.189680 3.539163 3.264341 6.160814 6.569722 3.434491 5.273191 1.907978 2.240612 7.160064 6.949340 6.263320 5.482341 0.976749 1.523929 0.000000 3.705801 3.873321 3.774448 5.035060 2.875931 3.374642 5.983100 3.495506 5.233055 2.763895 1.829985 5.955308 6.137397 2.892613 5.344664 3.983556 4.150012 6.330122 5.723947 4.876331 4.162580 2.827372 3.050966 3.104238 0.000000 3.659819 3.478768 3.748123 5.047148 3.146349 3.620868 6.272284 3.218081 5.757290 3.083954 2.263702 6.248884 6.478943 3.144388 5.525375 3.495914 3.721578 6.729991 6.234796 5.522817 4.768036 1.884741 2.249535 2.267901 0.978790 0.000000 2.922602 3.266304 3.223317 4.178565 1.929867 2.415374 5.110380 3.733104 4.868229 2.883199 2.120452 5.436137 5.491279 2.703348 4.830585 4.161337 4.099198 5.496643 4.901137 4.597157 4.027054 3.034808 2.941249 3.356087 0.973473 1.524914 0.000000 3.746443 5.076519 3.832494 3.920499 2.898441 3.245321 3.069109 5.693085 3.008639 4.100741 4.129548 3.727056 3.288137 3.614316 3.802435 6.286537 5.840927 2.784475 1.826414 2.813183 3.192667 6.415959 6.015841 6.434157 4.506076 5.220174 3.783739 0.000000 4.056563 5.383961 3.788923 4.381955 3.337651 3.886823 3.527110 5.271124 2.186228 3.553547 3.731286 3.308983 3.085544 3.194742 3.481691 5.958836 5.586646 3.137546 2.277451 1.852474 2.308050 6.445100 6.151279 6.335194 4.478270 5.214805 3.909533 0.980759 0.000000 2.914830 4.181418 3.155192 3.303583 1.940593 2.357819 2.975711 5.064352 3.257115 3.620293 3.529784 3.794640 3.444470 3.058846 3.619378 5.593738 5.151163 2.998258 2.174050 3.115260 3.222560 5.494492 5.071658 5.569308 3.704131 4.352451 2.905836 0.972188 1.543866 0.000000 BF3H17O9(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 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2818,-1.503,-.0528;1.5549,-2.0877,-.2649;.1593,-.3716,-.9365;-.717,-2.4449,-.3789;.1338,-1.0096,1.3083;.1123,-1.7511,1.9206;-2.6479,-1.8891,-.2702;2.0625,1.8097,-1.3814;-2.3402,2.0973,-.5823;.7043,2.2556,-.0321;1.2129,2.0458,.7837;-2.4429,.7117,-1.8614;-2.9496,.0213,-1.381;.3427,1.388,-.2719;-1.5482,.3468,-1.8645;2.5686,1.1798,-1.9288;1.9226,.4815,-2.0964;-3.4088,-1.2981,-.1775;-3.1961,-.7708,.624;-2.1738,2.6148,.2318;-1.2204,2.8001,.2065;3.7808,-.2988,.1833;3.1954,-1.0637,.0749;3.5686,.2541,-.5934;2.0658,.9988,2.0187;2.8154,.6233,1.5137;1.3963,.2942,1.9645;-2.3854,.3196,1.8446;-2.3665,1.199,1.4107;-1.4828,-.0247,1.7352; 0.5931315 0.3843812 0.3280005 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= 388 RedAO= T EigKep= 2.51D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.50019687061 -1012.50019687 1 1.009396746202e+03 -4.576004232611e+03 1.474314430995e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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. 9347 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 870000000 NMat= 90 IRICut= 225 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 90 NMatS0= 90 NMatT0= 0 NMatD0= 90 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 82.76% of shell-pairs survive, threshold= 0.20 IRatSp=83. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.14D-14 1.08D-09 XBig12= 4.71D+01 1.16D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.14D-14 1.08D-09 XBig12= 3.73D+00 2.49D-01. 90 vectors produced by pass 2 Test12= 2.14D-14 1.08D-09 XBig12= 3.94D-02 1.98D-02. 90 vectors produced by pass 3 Test12= 2.14D-14 1.08D-09 XBig12= 1.90D-04 9.51D-04. 90 vectors produced by pass 4 Test12= 2.14D-14 1.08D-09 XBig12= 3.46D-07 4.81D-05. 68 vectors produced by pass 5 Test12= 2.14D-14 1.08D-09 XBig12= 3.81D-10 1.59D-06. 6 vectors produced by pass 6 Test12= 2.14D-14 1.08D-09 XBig12= 2.89D-13 4.50D-08. 3 vectors produced by pass 7 Test12= 2.14D-14 1.08D-09 XBig12= 3.06D-16 3.02D-09. InvSVY: IOpt=1 It= 1 EMax= 1.33D-14 Solved reduced A of dimension 527 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.389 -0.309 94.958 0.279 -0.776 91.522 114.602 0.229 115.522 0.317 -0.192 110.823 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT17652.300S Tue Aug 1 19:44:52 2023 -24.55716 -24.54158 -24.54116 -19.03088 -19.02788 -19.02258 -19.01403 -19.00883 -19.00846 -19.00468 -19.00230 -19.00063 -6.75982 -1.10142 -1.06134 -1.05303 -0.92473 -0.91906 -0.91201 -0.90679 -0.90499 -0.89348 -0.89279 -0.89014 -0.87939 -0.48340 -0.44190 -0.43280 -0.43140 -0.42012 -0.41796 -0.41740 -0.41399 -0.41206 -0.40691 -0.39965 -0.39493 -0.34067 -0.32970 -0.32354 -0.31422 -0.30876 -0.30289 -0.29945 -0.29694 -0.29053 -0.28621 -0.28312 -0.27789 -0.27112 -0.26637 -0.25783 -0.22578 -0.22465 -0.21839 -0.21186 -0.20983 -0.20286 -0.20241 -0.19850 -0.19186 0.08284 0.10802 0.12195 0.12545 0.16598 0.17382 0.17421 0.18510 0.18793 0.21596 0.21948 0.22040 0.22645 0.23219 0.23431 0.24117 0.24239 0.25872 0.26162 0.26530 0.27036 0.27625 0.27873 0.28337 0.28879 0.29652 0.30362 0.30900 0.31314 0.31743 0.32102 0.32331 0.33044 0.33380 0.33650 0.34151 0.34590 0.34665 0.35473 0.35987 0.36055 0.36542 0.36983 0.37601 0.37721 0.37927 0.38423 0.38553 0.39571 0.39789 0.40686 0.41688 0.41993 0.42364 0.44427 0.45521 0.46233 0.46734 0.48041 0.49586 0.52199 0.52491 0.53349 0.54974 0.56713 0.57745 0.59197 0.60059 0.60245 0.60945 0.62108 0.62520 0.63378 0.64064 0.64269 0.64970 0.65266 0.66572 0.67561 0.68515 0.69039 0.69500 0.70148 0.71999 0.73345 0.74602 0.74714 0.75142 0.75700 0.77637 0.78347 0.79591 0.81632 0.86256 1.03979 1.05603 1.06592 1.07229 1.07877 1.08362 1.09356 1.10162 1.10430 1.10818 1.11869 1.12139 1.13228 1.13956 1.14583 1.15212 1.16550 1.16979 1.17252 1.18162 1.18461 1.19697 1.20560 1.21855 1.23143 1.24360 1.26126 1.27207 1.29674 1.33960 1.35057 1.35642 1.36446 1.38053 1.39829 1.41221 1.41717 1.42478 1.43047 1.45000 1.45557 1.47292 1.47824 1.48017 1.49370 1.49803 1.50387 1.51080 1.52442 1.52525 1.53247 1.54045 1.55232 1.55681 1.57111 1.57727 1.58660 1.59925 1.60072 1.60678 1.61967 1.64204 1.65496 1.65716 1.66834 1.70106 1.71112 1.72462 1.73211 1.74354 1.75988 1.78493 1.78938 1.80948 1.81640 1.82851 1.85500 1.87185 1.87439 1.89264 1.91658 1.92380 1.94341 1.96213 2.07607 2.12441 2.15525 2.20082 2.23784 2.25261 2.27745 2.28899 2.30467 2.31254 2.33635 2.35013 2.35466 2.38352 2.39725 2.41006 2.43104 2.45043 2.46406 2.47579 2.48419 2.49965 2.53727 2.68335 2.71341 2.72867 2.75767 2.76677 2.77948 2.78378 2.80145 2.80921 2.84396 2.85320 2.86106 2.87421 2.87629 2.88600 2.91292 2.93960 3.15924 3.18989 3.20278 3.21800 3.22210 3.22331 3.23366 3.24086 3.24291 3.25045 3.25870 3.26210 3.26501 3.27036 3.27408 3.29034 3.30260 3.32598 3.34054 3.44104 3.44950 3.45595 3.46367 3.47060 3.47158 3.48454 3.50137 3.61452 3.76773 3.78677 3.81496 3.82358 3.83001 3.84261 3.87706 3.88215 3.90083 3.90701 3.91241 3.93162 3.95371 3.95761 3.97346 3.98816 3.99969 4.01765 4.02240 4.02897 4.03426 4.03931 4.04721 4.06130 4.07769 4.08024 4.19156 4.31331 4.34439 4.45774 4.75515 4.76071 5.11868 5.13066 5.14580 5.14694 5.16086 5.17379 5.20515 5.23854 5.26143 5.40474 5.45745 5.46481 5.51150 5.52334 5.52676 5.55838 5.57967 5.60385 5.66866 5.73600 5.75235 5.76639 5.77407 5.78697 5.81321 5.82724 5.86867 6.44757 6.45330 6.50848 6.52491 6.54656 6.58610 6.64686 6.75397 6.76476 14.64916 50.00183 50.01833 50.02000 50.02505 50.02943 50.04038 50.04936 50.05575 50.07388 66.93394 66.95210 66.96370 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 29 30 B F F F O 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 0.952899 -0.411633 -0.487196 -0.402604 -0.832699 0.264546 0.281969 0.339956 0.361419 -0.713998 0.392967 -0.652460 0.368525 0.292795 0.274534 -0.617385 0.273736 -0.673521 0.365221 -0.722625 0.344510 -0.664849 0.284853 0.361909 -0.713881 0.370967 0.345874 -0.730234 0.398806 0.347599 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 22 25 28 B F F F O O O O O O O O O 0.952899 -0.411633 -0.487196 -0.402604 -0.568153 -0.028235 -0.009402 -0.003692 -0.026331 -0.016697 -0.018087 0.002960 0.016171 -1.00000 6.86005424e-01 -9.54091526e-01 1.31919954e-01 1.00389440e+02 -3.09156240e-01 9.49583732e+01 2.79499852e-01 -7.75990493e-01 9.15223432e+01 -5.4952 -3.2141 -0.0005 -0.0003 0.0002 1.3677 34.4990 45.6199 55.7151 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 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.4981 45.6137 55.7137 58.9628 66.9671 74.6996 80.6282 85.4049 91.7809 111.4717 117.6127 143.9146 147.7453 154.5387 161.5346 164.8605 194.8022 203.4547 209.5174 226.6895 230.2642 238.3186 245.0532 256.6042 292.5873 350.7852 363.2573 385.7309 408.6348 427.1431 454.5629 471.2812 478.8809 494.9083 513.9855 526.9723 540.5229 544.7821 563.4188 591.0476 601.3891 616.9457 636.3471 662.8289 685.9227 709.4566 736.8842 738.1682 771.0683 773.3171 795.4155 835.6806 850.2472 914.8431 1007.3361 1032.7335 1043.0848 1057.0097 1157.6524 1696.3128 1700.5964 1705.2003 1715.5894 1716.2590 1721.7873 1723.2240 1736.6539 3428.8677 3447.2065 3510.3444 3514.8800 3550.3383 3566.2013 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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 acidity/ CONF6 gas Redundant internal coordinates found in file. 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3.194742 3.481691 5.958836 5.586646 3.137546 2.277451 1.852474 2.308050 6.445100 6.151279 6.335194 4.478270 5.214805 3.909533 0.980759 0.000000 2.914830 4.181418 3.155192 3.303583 1.940593 2.357819 2.975711 5.064352 3.257115 3.620293 3.529784 3.794640 3.444470 3.058846 3.619378 5.593738 5.151163 2.998258 2.174050 3.115260 3.222560 5.494492 5.071658 5.569308 3.704131 4.352451 2.905836 0.972188 1.543866 0.000000 BF3H17O9(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 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2818,-1.503,-.0528;1.5549,-2.0877,-.2649;.1593,-.3716,-.9365;-.717,-2.4449,-.3789;.1338,-1.0096,1.3083;.1123,-1.7511,1.9206;-2.6479,-1.8891,-.2702;2.0625,1.8097,-1.3814;-2.3402,2.0973,-.5823;.7043,2.2556,-.0321;1.2129,2.0458,.7837;-2.4429,.7117,-1.8614;-2.9496,.0213,-1.381;.3427,1.388,-.2719;-1.5482,.3468,-1.8645;2.5686,1.1798,-1.9288;1.9226,.4815,-2.0964;-3.4088,-1.2981,-.1775;-3.1961,-.7708,.624;-2.1738,2.6148,.2318;-1.2204,2.8001,.2065;3.7808,-.2988,.1833;3.1954,-1.0637,.0749;3.5686,.2541,-.5934;2.0658,.9988,2.0187;2.8154,.6233,1.5137;1.3963,.2942,1.9645;-2.3854,.3196,1.8446;-2.3665,1.199,1.4107;-1.4828,-.0247,1.7352; 0.5931315 0.3843812 0.3280005 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= 388 RedAO= T EigKep= 2.51D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.50019687060 -1012.50019687 1 1.009396748410e+03 -4.576004236217e+03 1.474314432393e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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. PT157.600S Tue Aug 1 19:45:12 2023 -24.55716 -24.54158 -24.54116 -19.03088 -19.02788 -19.02258 -19.01403 -19.00883 -19.00846 -19.00468 -19.00230 -19.00063 -6.75982 -1.10142 -1.06134 -1.05303 -0.92473 -0.91906 -0.91201 -0.90679 -0.90499 -0.89348 -0.89279 -0.89014 -0.87939 -0.48340 -0.44190 -0.43280 -0.43140 -0.42012 -0.41796 -0.41740 -0.41399 -0.41206 -0.40691 -0.39965 -0.39493 -0.34067 -0.32970 -0.32354 -0.31422 -0.30876 -0.30289 -0.29945 -0.29694 -0.29053 -0.28621 -0.28312 -0.27789 -0.27112 -0.26637 -0.25783 -0.22578 -0.22465 -0.21839 -0.21186 -0.20983 -0.20286 -0.20241 -0.19850 -0.19186 0.08284 0.10802 0.12195 0.12545 0.16598 0.17382 0.17421 0.18510 0.18793 0.21596 0.21948 0.22040 0.22645 0.23219 0.23431 0.24117 0.24239 0.25872 0.26162 0.26530 0.27036 0.27625 0.27873 0.28337 0.28879 0.29652 0.30362 0.30900 0.31314 0.31743 0.32102 0.32331 0.33044 0.33380 0.33650 0.34151 0.34590 0.34665 0.35473 0.35987 0.36055 0.36542 0.36983 0.37601 0.37721 0.37927 0.38423 0.38553 0.39571 0.39789 0.40686 0.41688 0.41993 0.42364 0.44427 0.45521 0.46233 0.46734 0.48041 0.49586 0.52199 0.52491 0.53349 0.54974 0.56713 0.57745 0.59197 0.60059 0.60245 0.60945 0.62108 0.62520 0.63378 0.64064 0.64269 0.64970 0.65266 0.66572 0.67561 0.68515 0.69039 0.69500 0.70148 0.71999 0.73345 0.74602 0.74714 0.75142 0.75700 0.77637 0.78347 0.79591 0.81632 0.86256 1.03979 1.05603 1.06592 1.07229 1.07877 1.08362 1.09356 1.10162 1.10430 1.10818 1.11869 1.12139 1.13228 1.13956 1.14583 1.15212 1.16550 1.16979 1.17252 1.18162 1.18461 1.19697 1.20560 1.21855 1.23143 1.24360 1.26126 1.27207 1.29674 1.33960 1.35057 1.35642 1.36446 1.38053 1.39829 1.41221 1.41717 1.42478 1.43047 1.45000 1.45557 1.47292 1.47824 1.48017 1.49370 1.49803 1.50387 1.51080 1.52442 1.52525 1.53247 1.54045 1.55232 1.55681 1.57111 1.57727 1.58660 1.59925 1.60072 1.60678 1.61967 1.64204 1.65496 1.65716 1.66834 1.70106 1.71112 1.72462 1.73211 1.74354 1.75988 1.78493 1.78938 1.80948 1.81640 1.82851 1.85500 1.87185 1.87439 1.89264 1.91658 1.92380 1.94341 1.96213 2.07607 2.12441 2.15525 2.20082 2.23784 2.25261 2.27745 2.28899 2.30467 2.31254 2.33635 2.35013 2.35466 2.38352 2.39725 2.41006 2.43104 2.45043 2.46406 2.47579 2.48419 2.49965 2.53727 2.68335 2.71341 2.72867 2.75767 2.76677 2.77948 2.78378 2.80145 2.80921 2.84396 2.85320 2.86106 2.87421 2.87629 2.88600 2.91292 2.93960 3.15924 3.18989 3.20278 3.21800 3.22210 3.22331 3.23366 3.24086 3.24291 3.25045 3.25870 3.26210 3.26501 3.27036 3.27408 3.29034 3.30260 3.32598 3.34054 3.44104 3.44950 3.45595 3.46367 3.47060 3.47158 3.48454 3.50137 3.61452 3.76773 3.78677 3.81496 3.82358 3.83001 3.84261 3.87706 3.88215 3.90083 3.90701 3.91241 3.93162 3.95371 3.95761 3.97346 3.98816 3.99969 4.01765 4.02240 4.02897 4.03426 4.03931 4.04721 4.06130 4.07769 4.08024 4.19156 4.31331 4.34439 4.45774 4.75515 4.76071 5.11868 5.13066 5.14580 5.14694 5.16086 5.17379 5.20515 5.23854 5.26143 5.40474 5.45745 5.46481 5.51150 5.52334 5.52676 5.55838 5.57967 5.60385 5.66866 5.73600 5.75235 5.76639 5.77407 5.78697 5.81321 5.82724 5.86867 6.44757 6.45330 6.50848 6.52491 6.54656 6.58610 6.64686 6.75397 6.76476 14.64916 50.00183 50.01833 50.02000 50.02505 50.02943 50.04038 50.04936 50.05575 50.07388 66.93394 66.95210 66.96370 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 29 30 B F F F O 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 0.952900 -0.411633 -0.487197 -0.402604 -0.832699 0.264546 0.281970 0.339956 0.361419 -0.713998 0.392967 -0.652460 0.368524 0.292795 0.274534 -0.617385 0.273736 -0.673521 0.365221 -0.722626 0.344510 -0.664849 0.284853 0.361909 -0.713881 0.370967 0.345874 -0.730234 0.398806 0.347599 -1.00000 1.7437 -2.4251 0.3353 3.0056 -137.9514 -105.1549 -99.8789 1.1523 -0.4860 -4.7015 -23.6230 9.1735 14.4495 1.1523 -0.4860 -4.7015 1.9403 -29.6423 -8.0125 23.2841 -7.6744 -2.6111 4.6286 -35.5183 11.6997 1.6578 -3136.5475 -1385.7724 -920.5684 -33.9780 -6.5529 63.3314 -25.8557 -5.9455 -6.6575 -722.5104 -692.3966 -343.8660 14.1347 10.6268 -27.4574 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS16 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF6 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5001969 RMSD=1.911e-09 Dipole=-0.9780692,-0.5055798,0.4313551 Quadrupole=-12.5494068,6.121147,6.4282598,10.753363,3.0474502,2.2837023 PG=C01 [X(B1F3H17O9)] 0 -0.7205305195 -0.9862312307 0.8023601371 0 -2.00323394 -0.7936906678 1.3726976826 0 0.0225488308 0.2386230694 0.9554845281 0 -0.0544176504 -2.012985819 1.5046226862 0 -0.8000698303 -1.2713910497 -0.6225225242 0 -1.2049711449 -2.1333796674 -0.7578161885 0 1.837634068 -2.4689299231 0.993404047 0 -0.8167018712 2.9723693445 0.3225283147 0 3.0090333751 0.921154295 -0.8006601699 0 0.176978398 2.1275436502 -1.1482369038 0 -0.5792366244 1.8218870347 -1.6986701241 0 2.9861230541 0.3628506301 1.0032787187 0 3.070881272 -0.6119534366 0.9212815635 0 0.2724771905 1.3983135523 -0.5157421661 0 2.0595961947 0.4690922236 1.2559571301 0 -1.3327286505 2.9444422046 1.1504860295 0 -0.9443505727 2.1914311915 1.614299895 0 2.6962514427 -2.3799831463 0.5555400896 0 2.4611044252 -2.231990212 -0.387160281 0 2.8085741064 1.0357174525 -1.7519228148 0 2.0231933666 1.6075745754 -1.7635651304 0 -3.5158200089 1.3760064523 0.2064860291 0 -3.2210597021 0.5710133828 0.6587483363 0 -2.9195089743 2.0618269565 0.5643983539 0 -2.0472452453 0.8250002979 -2.1458983129 0 -2.7068609369 1.0833172376 -1.4704661371 0 -1.6717599276 0.0062286356 -1.7767459277 0 1.7643009314 -1.5696779161 -1.9400914873 0 2.1687213102 -0.6805811417 -2.0286304814 0 0.8674180283 -1.3965309794 -1.6072680389 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(BF3H17O9)] 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 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7205,-.9862,.8024;-2.0032,-.7937,1.3727;.0225,.2386,.9555;-.0544,-2.013,1.5046;-.8001,-1.2714,-.6225;-1.205,-2.1334,-.7578;1.8376,-2.4689,.9934;-.8167,2.9724,.3225;3.009,.9212,-.8007;.177,2.1275,-1.1482;-.5792,1.8219,-1.6987;2.9861,.3629,1.0033;3.0709,-.612,.9213;.2725,1.3983,-.5157;2.0596,.4691,1.256;-1.3327,2.9444,1.1505;-.9444,2.1914,1.6143;2.6963,-2.38,.5555;2.4611,-2.232,-.3872;2.8086,1.0357,-1.7519;2.0232,1.6076,-1.7636;-3.5158,1.376,.2065;-3.2211,.571,.6587;-2.9195,2.0618,.5644;-2.0472,.825,-2.1459;-2.7069,1.0833,-1.4705;-1.6718,.0062,-1.7767;1.7643,-1.5697,-1.9401;2.1687,-.6806,-2.0286;.8674,-1.3965,-1.6073; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #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 acidity/ CONF6 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 29 30 11 19 19 19 16 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 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 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 3 1 1 1 0 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 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1079.8273772404 30 30 30 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) -0.0345186968 0.000000 1.416928 0.000000 1.440792 2.311609 0.000000 1.411065 2.302601 2.318883 0.000000 1.455312 2.378383 2.333870 2.372911 0.000000 1.996192 2.640280 3.173106 2.541043 0.961912 0.000000 2.962954 4.207441 3.259880 2.012235 3.317047 3.526587 0.000000 3.988735 4.085820 2.928881 5.179980 4.347747 5.233218 6.091249 0.000000 4.485247 5.725993 3.531145 4.827861 4.398665 5.204791 4.010426 4.483892 0.000000 3.782320 4.431935 2.831521 4.922925 3.575438 4.496407 5.335913 1.965778 3.097857 0.000000 3.763063 4.278121 3.148556 5.024218 3.282565 4.113500 5.612454 2.337786 3.807023 0.984004 0.000000 3.949642 5.134953 2.966562 3.891122 4.432745 5.186318 3.055831 4.662026 1.888498 3.954043 4.705433 0.000000 3.811696 5.097396 3.164961 3.474287 4.219295 4.839114 2.230350 5.321577 2.306367 4.490259 5.109901 0.981912 0.000000 2.899916 3.681025 1.889935 3.978153 2.879077 3.835924 4.436531 2.089655 2.792418 0.970024 1.517943 3.277725 3.733266 0.000000 3.170618 4.256153 2.071946 3.269801 3.838705 4.635250 2.958070 3.925656 2.309863 3.474890 4.186086 0.966222 1.517684 2.682567 0.000000 3.993266 3.804286 3.032534 5.131821 4.604404 5.426068 6.275386 0.976001 5.172191 2.868914 3.153660 5.033763 5.665004 2.782717 4.200756 0.000000 3.287382 3.176564 2.276487 4.298969 4.124964 4.939519 5.462959 1.514870 4.803632 2.982125 3.353452 4.377862 4.945839 2.578136 3.481172 0.965912 0.000000 3.698360 5.026851 3.763740 2.932853 3.852411 4.123743 0.967915 6.406466 3.582544 5.437591 5.784980 2.794214 1.843921 4.614960 3.002190 6.703443 5.939090 0.000000 3.617966 5.009603 3.721986 3.155100 3.407844 3.686085 1.533236 6.191367 3.227000 4.980161 5.234277 2.990345 2.169877 4.240958 3.186988 6.599468 5.930398 0.982792 0.000000 4.802834 6.021917 3.965772 5.300604 4.429515 5.209604 4.556544 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5.233055 2.763895 1.829985 5.955308 6.137397 2.892613 5.344664 3.983556 4.150012 6.330122 5.723947 4.876331 4.162580 2.827372 3.050966 3.104238 0.000000 3.659819 3.478768 3.748123 5.047148 3.146349 3.620868 6.272284 3.218081 5.757290 3.083954 2.263702 6.248884 6.478943 3.144388 5.525375 3.495914 3.721578 6.729991 6.234796 5.522817 4.768036 1.884741 2.249535 2.267901 0.978790 0.000000 2.922602 3.266304 3.223317 4.178565 1.929867 2.415374 5.110380 3.733104 4.868229 2.883199 2.120452 5.436137 5.491279 2.703348 4.830585 4.161337 4.099198 5.496643 4.901137 4.597157 4.027054 3.034808 2.941249 3.356087 0.973473 1.524914 0.000000 3.746443 5.076519 3.832494 3.920499 2.898441 3.245321 3.069109 5.693085 3.008639 4.100741 4.129548 3.727056 3.288137 3.614316 3.802435 6.286537 5.840927 2.784475 1.826414 2.813183 3.192667 6.415959 6.015841 6.434157 4.506076 5.220174 3.783739 0.000000 4.056563 5.383961 3.788923 4.381955 3.337651 3.886823 3.527110 5.271124 2.186228 3.553547 3.731286 3.308983 3.085544 3.194742 3.481691 5.958836 5.586646 3.137546 2.277451 1.852474 2.308050 6.445100 6.151279 6.335194 4.478270 5.214805 3.909533 0.980759 0.000000 2.914830 4.181418 3.155192 3.303583 1.940593 2.357819 2.975711 5.064352 3.257115 3.620293 3.529784 3.794640 3.444470 3.058846 3.619378 5.593738 5.151163 2.998258 2.174050 3.115260 3.222560 5.494492 5.071658 5.569308 3.704131 4.352451 2.905836 0.972188 1.543866 0.000000 BF3H17O9(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 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2818,-1.503,-.0528;1.5549,-2.0877,-.2649;.1593,-.3716,-.9365;-.717,-2.4449,-.3789;.1338,-1.0096,1.3083;.1123,-1.7511,1.9206;-2.6479,-1.8891,-.2702;2.0625,1.8097,-1.3814;-2.3402,2.0973,-.5823;.7043,2.2556,-.0321;1.2129,2.0458,.7837;-2.4429,.7117,-1.8614;-2.9496,.0213,-1.381;.3427,1.388,-.2719;-1.5482,.3468,-1.8645;2.5686,1.1798,-1.9288;1.9226,.4815,-2.0964;-3.4088,-1.2981,-.1775;-3.1961,-.7708,.624;-2.1738,2.6148,.2318;-1.2204,2.8001,.2065;3.7808,-.2988,.1833;3.1954,-1.0637,.0749;3.5686,.2541,-.5934;2.0658,.9988,2.0187;2.8154,.6233,1.5137;1.3963,.2942,1.9645;-2.3854,.3196,1.8446;-2.3665,1.199,1.4107;-1.4828,-.0247,1.7352; 0.5931315 0.3843812 0.3280005 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= 388 RedAO= T EigKep= 2.51D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.50019687060 -1012.50019687 1 1.009396748410e+03 -4.576004236217e+03 1.474314432393e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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. PT5361.400S Tue Aug 1 19:57:56 2023 -24.55716 -24.54158 -24.54116 -19.03088 -19.02788 -19.02258 -19.01403 -19.00883 -19.00846 -19.00468 -19.00230 -19.00063 -6.75982 -1.10142 -1.06134 -1.05303 -0.92473 -0.91906 -0.91201 -0.90679 -0.90499 -0.89348 -0.89279 -0.89014 -0.87939 -0.48340 -0.44190 -0.43280 -0.43140 -0.42012 -0.41796 -0.41740 -0.41399 -0.41206 -0.40691 -0.39965 -0.39493 -0.34067 -0.32970 -0.32354 -0.31422 -0.30876 -0.30289 -0.29945 -0.29694 -0.29053 -0.28621 -0.28312 -0.27789 -0.27112 -0.26637 -0.25783 -0.22578 -0.22465 -0.21839 -0.21186 -0.20983 -0.20286 -0.20241 -0.19850 -0.19186 0.08284 0.10802 0.12195 0.12545 0.16598 0.17382 0.17421 0.18510 0.18793 0.21596 0.21948 0.22040 0.22645 0.23219 0.23431 0.24117 0.24239 0.25872 0.26162 0.26530 0.27036 0.27625 0.27873 0.28337 0.28879 0.29652 0.30362 0.30900 0.31314 0.31743 0.32102 0.32331 0.33044 0.33380 0.33650 0.34151 0.34590 0.34665 0.35473 0.35987 0.36055 0.36542 0.36983 0.37601 0.37721 0.37927 0.38423 0.38553 0.39571 0.39789 0.40686 0.41688 0.41993 0.42364 0.44427 0.45521 0.46233 0.46734 0.48041 0.49586 0.52199 0.52491 0.53349 0.54974 0.56713 0.57745 0.59197 0.60059 0.60245 0.60945 0.62108 0.62520 0.63378 0.64064 0.64269 0.64970 0.65266 0.66572 0.67561 0.68515 0.69039 0.69500 0.70148 0.71999 0.73345 0.74602 0.74714 0.75142 0.75700 0.77637 0.78347 0.79591 0.81632 0.86256 1.03979 1.05603 1.06592 1.07229 1.07877 1.08362 1.09356 1.10162 1.10430 1.10818 1.11869 1.12139 1.13228 1.13956 1.14583 1.15212 1.16550 1.16979 1.17252 1.18162 1.18461 1.19697 1.20560 1.21855 1.23143 1.24360 1.26126 1.27207 1.29674 1.33960 1.35057 1.35642 1.36446 1.38053 1.39829 1.41221 1.41717 1.42478 1.43047 1.45000 1.45557 1.47292 1.47824 1.48017 1.49370 1.49803 1.50387 1.51080 1.52442 1.52525 1.53247 1.54045 1.55232 1.55681 1.57111 1.57727 1.58660 1.59925 1.60072 1.60678 1.61967 1.64204 1.65496 1.65716 1.66834 1.70106 1.71112 1.72462 1.73211 1.74354 1.75988 1.78493 1.78938 1.80948 1.81640 1.82851 1.85500 1.87185 1.87439 1.89264 1.91658 1.92380 1.94341 1.96213 2.07607 2.12441 2.15525 2.20082 2.23784 2.25261 2.27745 2.28899 2.30467 2.31254 2.33635 2.35013 2.35466 2.38352 2.39725 2.41006 2.43104 2.45043 2.46406 2.47579 2.48419 2.49965 2.53727 2.68335 2.71341 2.72867 2.75767 2.76677 2.77948 2.78378 2.80145 2.80921 2.84396 2.85320 2.86106 2.87421 2.87629 2.88600 2.91292 2.93960 3.15924 3.18989 3.20278 3.21800 3.22210 3.22331 3.23366 3.24086 3.24291 3.25045 3.25870 3.26210 3.26501 3.27036 3.27408 3.29034 3.30260 3.32598 3.34054 3.44104 3.44950 3.45595 3.46367 3.47060 3.47158 3.48454 3.50137 3.61452 3.76773 3.78677 3.81496 3.82358 3.83001 3.84261 3.87706 3.88215 3.90083 3.90701 3.91241 3.93162 3.95371 3.95761 3.97346 3.98816 3.99969 4.01765 4.02240 4.02897 4.03426 4.03931 4.04721 4.06130 4.07769 4.08024 4.19156 4.31331 4.34439 4.45774 4.75515 4.76071 5.11868 5.13066 5.14580 5.14694 5.16086 5.17379 5.20515 5.23854 5.26143 5.40474 5.45745 5.46481 5.51150 5.52334 5.52676 5.55838 5.57967 5.60385 5.66866 5.73600 5.75235 5.76639 5.77407 5.78697 5.81321 5.82724 5.86867 6.44757 6.45330 6.50848 6.52491 6.54656 6.58610 6.64686 6.75397 6.76476 14.64916 50.00183 50.01833 50.02000 50.02505 50.02943 50.04038 50.04936 50.05575 50.07388 66.93394 66.95210 66.96370 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 29 30 B F F F O 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 0.952900 -0.411633 -0.487197 -0.402604 -0.832699 0.264546 0.281970 0.339956 0.361419 -0.713998 0.392967 -0.652460 0.368524 0.292795 0.274534 -0.617385 0.273736 -0.673521 0.365221 -0.722626 0.344510 -0.664849 0.284853 0.361909 -0.713881 0.370967 0.345874 -0.730234 0.398806 0.347599 -1.00000 1.7437 -2.4251 0.3353 3.0056 -137.9514 -105.1549 -99.8789 1.1523 -0.4860 -4.7015 -23.6230 9.1735 14.4495 1.1523 -0.4860 -4.7015 1.9403 -29.6423 -8.0125 23.2841 -7.6744 -2.6111 4.6286 -35.5183 11.6997 1.6578 -3136.5475 -1385.7724 -920.5684 -33.9780 -6.5529 63.3314 -25.8557 -5.9455 -6.6575 -722.5104 -692.3966 -343.8660 14.1347 10.6268 -27.4574 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS16 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF6 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5001969 RMSD=1.911e-09 Dipole=-0.9780692,-0.5055798,0.4313551 Quadrupole=-12.5494068,6.121147,6.4282598,10.753363,3.0474502,2.2837023 PG=C01 [X(B1F3H17O9)] 0 -0.7205305195 -0.9862312307 0.8023601371 0 -2.00323394 -0.7936906678 1.3726976826 0 0.0225488308 0.2386230694 0.9554845281 0 -0.0544176504 -2.012985819 1.5046226862 0 -0.8000698303 -1.2713910497 -0.6225225242 0 -1.2049711449 -2.1333796674 -0.7578161885 0 1.837634068 -2.4689299231 0.993404047 0 -0.8167018712 2.9723693445 0.3225283147 0 3.0090333751 0.921154295 -0.8006601699 0 0.176978398 2.1275436502 -1.1482369038 0 -0.5792366244 1.8218870347 -1.6986701241 0 2.9861230541 0.3628506301 1.0032787187 0 3.070881272 -0.6119534366 0.9212815635 0 0.2724771905 1.3983135523 -0.5157421661 0 2.0595961947 0.4690922236 1.2559571301 0 -1.3327286505 2.9444422046 1.1504860295 0 -0.9443505727 2.1914311915 1.614299895 0 2.6962514427 -2.3799831463 0.5555400896 0 2.4611044252 -2.231990212 -0.387160281 0 2.8085741064 1.0357174525 -1.7519228148 0 2.0231933666 1.6075745754 -1.7635651304 0 -3.5158200089 1.3760064523 0.2064860291 0 -3.2210597021 0.5710133828 0.6587483363 0 -2.9195089743 2.0618269565 0.5643983539 0 -2.0472452453 0.8250002979 -2.1458983129 0 -2.7068609369 1.0833172376 -1.4704661371 0 -1.6717599276 0.0062286356 -1.7767459277 0 1.7643009314 -1.5696779161 -1.9400914873 0 2.1687213102 -0.6805811417 -2.0286304814 0 0.8674180283 -1.3965309794 -1.6072680389 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(BF3H17O9)] 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 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7205,-.9862,.8024;-2.0032,-.7937,1.3727;.0225,.2386,.9555;-.0544,-2.013,1.5046;-.8001,-1.2714,-.6225;-1.205,-2.1334,-.7578;1.8376,-2.4689,.9934;-.8167,2.9724,.3225;3.009,.9212,-.8007;.177,2.1275,-1.1482;-.5792,1.8219,-1.6987;2.9861,.3629,1.0033;3.0709,-.612,.9213;.2725,1.3983,-.5157;2.0596,.4691,1.256;-1.3327,2.9444,1.1505;-.9444,2.1914,1.6143;2.6963,-2.38,.5555;2.4611,-2.232,-.3872;2.8086,1.0357,-1.7519;2.0232,1.6076,-1.7636;-3.5158,1.376,.2065;-3.2211,.571,.6587;-2.9195,2.0618,.5644;-2.0472,.825,-2.1459;-2.7069,1.0833,-1.4705;-1.6718,.0062,-1.7767;1.7643,-1.5697,-1.9401;2.1687,-.6806,-2.0286;.8674,-1.3965,-1.6073; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #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 acidity/ CONF6 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 29 30 11 19 19 19 16 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 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 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 3 1 1 1 0 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 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 738 A 660 A 660 941 738 61 61 1079.8273772404 30 30 30 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) -0.0345186968 0.000000 1.416928 0.000000 1.440792 2.311609 0.000000 1.411065 2.302601 2.318883 0.000000 1.455312 2.378383 2.333870 2.372911 0.000000 1.996192 2.640280 3.173106 2.541043 0.961912 0.000000 2.962954 4.207441 3.259880 2.012235 3.317047 3.526587 0.000000 3.988735 4.085820 2.928881 5.179980 4.347747 5.233218 6.091249 0.000000 4.485247 5.725993 3.531145 4.827861 4.398665 5.204791 4.010426 4.483892 0.000000 3.782320 4.431935 2.831521 4.922925 3.575438 4.496407 5.335913 1.965778 3.097857 0.000000 3.763063 4.278121 3.148556 5.024218 3.282565 4.113500 5.612454 2.337786 3.807023 0.984004 0.000000 3.949642 5.134953 2.966562 3.891122 4.432745 5.186318 3.055831 4.662026 1.888498 3.954043 4.705433 0.000000 3.811696 5.097396 3.164961 3.474287 4.219295 4.839114 2.230350 5.321577 2.306367 4.490259 5.109901 0.981912 0.000000 2.899916 3.681025 1.889935 3.978153 2.879077 3.835924 4.436531 2.089655 2.792418 0.970024 1.517943 3.277725 3.733266 0.000000 3.170618 4.256153 2.071946 3.269801 3.838705 4.635250 2.958070 3.925656 2.309863 3.474890 4.186086 0.966222 1.517684 2.682567 0.000000 3.993266 3.804286 3.032534 5.131821 4.604404 5.426068 6.275386 0.976001 5.172191 2.868914 3.153660 5.033763 5.665004 2.782717 4.200756 0.000000 3.287382 3.176564 2.276487 4.298969 4.124964 4.939519 5.462959 1.514870 4.803632 2.982125 3.353452 4.377862 4.945839 2.578136 3.481172 0.965912 0.000000 3.698360 5.026851 3.763740 2.932853 3.852411 4.123743 0.967915 6.406466 3.582544 5.437591 5.784980 2.794214 1.843921 4.614960 3.002190 6.703443 5.939090 0.000000 3.617966 5.009603 3.721986 3.155100 3.407844 3.686085 1.533236 6.191367 3.227000 4.980161 5.234277 2.990345 2.169877 4.240958 3.186988 6.599468 5.930398 0.982792 0.000000 4.802834 6.021917 3.965772 5.300604 4.429515 5.209604 4.556544 4.603976 0.978882 2.912356 3.478241 2.841726 3.151134 2.844540 3.151091 5.405330 5.172192 4.123592 3.558262 0.000000 4.565065 5.640420 3.642779 5.301507 4.190613 5.042551 4.924754 3.778817 1.539558 2.014325 2.612046 3.183080 3.637631 2.160060 3.227225 4.641241 4.534002 4.661746 4.102257 0.971586 0.000000 3.707948 2.890597 3.791397 5.015150 3.882173 4.311113 6.637940 3.138006 6.617775 4.004603 3.528732 6.628471 6.917192 3.856593 5.745359 2.849037 3.042912 7.267677 7.006688 6.629413 5.883485 0.000000 2.949285 1.963477 3.274070 4.173749 3.301106 3.658553 5.911314 3.414746 6.408317 4.151463 3.755175 6.220221 6.407562 3.777387 5.315296 3.072583 2.953343 6.613139 6.421662 6.510282 5.868923 0.969246 0.000000 3.766005 3.105944 3.483206 5.069208 4.124457 4.720980 6.583480 2.304211 6.189680 3.539163 3.264341 6.160814 6.569722 3.434491 5.273191 1.907978 2.240612 7.160064 6.949340 6.263320 5.482341 0.976749 1.523929 0.000000 3.705801 3.873321 3.774448 5.035060 2.875931 3.374642 5.983100 3.495506 5.233055 2.763895 1.829985 5.955308 6.137397 2.892613 5.344664 3.983556 4.150012 6.330122 5.723947 4.876331 4.162580 2.827372 3.050966 3.104238 0.000000 3.659819 3.478768 3.748123 5.047148 3.146349 3.620868 6.272284 3.218081 5.757290 3.083954 2.263702 6.248884 6.478943 3.144388 5.525375 3.495914 3.721578 6.729991 6.234796 5.522817 4.768036 1.884741 2.249535 2.267901 0.978790 0.000000 2.922602 3.266304 3.223317 4.178565 1.929867 2.415374 5.110380 3.733104 4.868229 2.883199 2.120452 5.436137 5.491279 2.703348 4.830585 4.161337 4.099198 5.496643 4.901137 4.597157 4.027054 3.034808 2.941249 3.356087 0.973473 1.524914 0.000000 3.746443 5.076519 3.832494 3.920499 2.898441 3.245321 3.069109 5.693085 3.008639 4.100741 4.129548 3.727056 3.288137 3.614316 3.802435 6.286537 5.840927 2.784475 1.826414 2.813183 3.192667 6.415959 6.015841 6.434157 4.506076 5.220174 3.783739 0.000000 4.056563 5.383961 3.788923 4.381955 3.337651 3.886823 3.527110 5.271124 2.186228 3.553547 3.731286 3.308983 3.085544 3.194742 3.481691 5.958836 5.586646 3.137546 2.277451 1.852474 2.308050 6.445100 6.151279 6.335194 4.478270 5.214805 3.909533 0.980759 0.000000 2.914830 4.181418 3.155192 3.303583 1.940593 2.357819 2.975711 5.064352 3.257115 3.620293 3.529784 3.794640 3.444470 3.058846 3.619378 5.593738 5.151163 2.998258 2.174050 3.115260 3.222560 5.494492 5.071658 5.569308 3.704131 4.352451 2.905836 0.972188 1.543866 0.000000 BF3H17O9(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 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2818,-1.503,-.0528;1.5549,-2.0877,-.2649;.1593,-.3716,-.9365;-.717,-2.4449,-.3789;.1338,-1.0096,1.3083;.1123,-1.7511,1.9206;-2.6479,-1.8891,-.2702;2.0625,1.8097,-1.3814;-2.3402,2.0973,-.5823;.7043,2.2556,-.0321;1.2129,2.0458,.7837;-2.4429,.7117,-1.8614;-2.9496,.0213,-1.381;.3427,1.388,-.2719;-1.5482,.3468,-1.8645;2.5686,1.1798,-1.9288;1.9226,.4815,-2.0964;-3.4088,-1.2981,-.1775;-3.1961,-.7708,.624;-2.1738,2.6148,.2318;-1.2204,2.8001,.2065;3.7808,-.2988,.1833;3.1954,-1.0637,.0749;3.5686,.2541,-.5934;2.0658,.9988,2.0187;2.8154,.6233,1.5137;1.3963,.2942,1.9645;-2.3854,.3196,1.8446;-2.3665,1.199,1.4107;-1.4828,-.0247,1.7352; 0.5931315 0.3843812 0.3280005 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= 660 RedAO= T EigKep= 4.45D-05 NBF= 660 NBsUse= 660 1.00D-06 EigRej= -1.00D+00 NBFU= 660 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= 731 731 731 731 731 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.50674107386 -1012.55076737078 -0.044026296921 -1012.55103508249 -0.000267711707 -1012.55150852994 -0.000473447451 -1012.55154078918 -0.000032259238 -1012.55154207084 -0.000001281663 -1012.55154219958 -0.000000128742 -1012.55154222142 -0.000000021833 -1012.55154222166 -0.000000000242 -1012.55154222179 -0.000000000130 -1012.55154222 10 1.009232038020e+03 -4.576451526124e+03 1.474875087338e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414475332 LenY= 1413929950 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. PT5793.900S Tue Aug 1 20:10:01 2023 -24.55075 -24.53635 -24.53602 -19.02521 -19.02448 -19.01860 -19.01133 -19.00593 -19.00592 -19.00235 -19.00042 -18.99787 -6.74584 -1.09390 -1.05447 -1.04661 -0.91980 -0.91238 -0.90673 -0.90258 -0.90043 -0.88929 -0.88870 -0.88562 -0.87532 -0.47586 -0.43547 -0.42815 -0.42625 -0.41580 -0.41360 -0.41282 -0.40964 -0.40763 -0.40272 -0.39367 -0.38884 -0.33574 -0.32482 -0.31902 -0.31095 -0.30653 -0.29939 -0.29720 -0.29431 -0.28669 -0.28420 -0.28136 -0.27491 -0.26899 -0.26309 -0.25376 -0.22272 -0.22032 -0.21563 -0.20947 -0.20760 -0.20086 -0.20033 -0.19664 -0.19020 0.08493 0.10929 0.12258 0.12580 0.16630 0.17362 0.17436 0.18538 0.18683 0.21577 0.21930 0.22008 0.22526 0.23151 0.23347 0.23946 0.24106 0.25767 0.26107 0.26383 0.26854 0.27422 0.27479 0.28179 0.28708 0.29502 0.29824 0.30579 0.31149 0.31214 0.31938 0.32059 0.32719 0.32947 0.33272 0.33757 0.33956 0.34418 0.35047 0.35492 0.35863 0.36238 0.36622 0.37120 0.37427 0.37638 0.38105 0.38419 0.38674 0.39163 0.40002 0.40475 0.40811 0.41438 0.42789 0.44631 0.45310 0.45368 0.47052 0.48105 0.49450 0.49772 0.50940 0.52416 0.53125 0.54273 0.55265 0.57032 0.57666 0.58708 0.59318 0.59839 0.60580 0.60705 0.61102 0.61720 0.62299 0.62570 0.63106 0.63270 0.64878 0.65329 0.66694 0.67182 0.67791 0.68360 0.70142 0.70293 0.70515 0.71197 0.71995 0.72360 0.73108 0.74050 0.74610 0.74894 0.75953 0.77170 0.78259 0.78821 0.80856 0.81668 0.81796 0.82905 0.83684 0.84127 0.84672 0.85389 0.85925 0.87487 0.88849 0.89356 0.90876 0.92918 0.93661 0.95077 0.95442 0.97119 0.98171 0.98662 1.00005 1.00070 1.01115 1.01808 1.02088 1.03000 1.03927 1.04270 1.05017 1.05696 1.06377 1.07223 1.07716 1.08247 1.08740 1.09138 1.09359 1.09799 1.10699 1.11664 1.12504 1.12615 1.13573 1.13919 1.14497 1.14648 1.15156 1.15721 1.15808 1.16798 1.17042 1.17583 1.18336 1.18746 1.19892 1.20742 1.21623 1.22375 1.23769 1.24377 1.24872 1.24888 1.25831 1.27021 1.27406 1.28690 1.28963 1.30316 1.31178 1.32997 1.33511 1.33911 1.35172 1.35393 1.35592 1.36342 1.37544 1.38359 1.39147 1.39265 1.40867 1.41300 1.41621 1.43235 1.44243 1.45157 1.45657 1.47037 1.47348 1.47775 1.48763 1.50584 1.51519 1.52089 1.52845 1.53890 1.54168 1.55036 1.56472 1.57360 1.57788 1.58119 1.58883 1.59769 1.60960 1.62010 1.62486 1.63577 1.65420 1.65575 1.67860 1.68178 1.69716 1.70214 1.71058 1.72305 1.73475 1.74362 1.77321 1.79240 1.79835 1.81019 1.81766 1.84013 1.84455 1.85197 1.86051 1.87228 1.89128 1.90094 1.91726 1.95207 1.95797 1.97398 2.03216 2.04340 2.06252 2.08541 2.09594 2.12174 2.13447 2.15002 2.15902 2.16995 2.18201 2.19214 2.21014 2.21999 2.23873 2.25209 2.25927 2.26898 2.28633 2.29116 2.30549 2.32331 2.33888 2.34800 2.35937 2.37805 2.40154 2.42045 2.44412 2.61404 2.66949 2.69126 2.76441 2.78479 2.81062 2.81817 2.83699 2.84321 2.85650 2.85923 2.87864 2.88908 2.90338 2.92754 2.94270 2.97072 2.98995 3.00261 3.00390 3.02402 3.06740 3.08445 3.14142 3.18831 3.24050 3.25841 3.27654 3.28476 3.30359 3.30872 3.32452 3.33575 3.34414 3.36008 3.38170 3.38940 3.41349 3.42767 3.44038 3.44126 3.45942 3.46883 3.48432 3.50103 3.51222 3.52144 3.53772 3.54187 3.55585 3.55788 3.57104 3.57373 3.58075 3.58754 3.59465 3.60174 3.60783 3.63813 3.64672 3.65514 3.66170 3.66960 3.67622 3.68305 3.70015 3.71716 3.73020 3.74764 3.85178 3.94053 3.98810 3.99333 3.99855 4.01502 4.03466 4.04629 4.06330 4.08052 4.11560 4.18283 4.19648 4.21362 4.22946 4.23925 4.25001 4.26586 4.28407 4.29622 4.31327 4.31702 4.32134 4.33873 4.35364 4.36154 4.37180 4.38779 4.39565 4.42079 4.43199 4.44979 4.46730 4.48442 4.48618 4.49317 4.53811 4.73093 4.77449 4.78607 4.79067 4.80131 4.81228 4.82175 4.83415 4.84562 4.84790 4.86346 4.86611 4.87521 4.89171 4.90570 4.93467 4.94192 4.95340 4.96146 4.97901 4.99022 5.00077 5.01379 5.01954 5.02786 5.03721 5.07046 5.08199 5.11018 5.11918 5.12026 5.12352 5.13013 5.13595 5.13744 5.13967 5.14412 5.14624 5.15717 5.17802 5.24371 5.25054 5.26139 5.28329 5.30515 5.30925 5.32056 5.33272 5.33550 5.34108 5.34983 5.36995 5.37008 5.37915 5.38941 5.39592 5.39998 5.40753 5.41392 5.41895 5.42775 5.43071 5.43932 5.44442 5.44870 5.45447 5.46332 5.47179 5.48844 5.51026 5.52922 5.53884 5.54711 5.55330 5.56196 5.57313 5.57712 5.59661 5.62526 5.66663 5.68100 5.70595 5.70877 5.71549 5.71738 5.71936 5.72737 5.73232 5.73610 5.75532 5.75829 5.76160 5.77667 5.78104 5.79232 5.81012 5.82387 5.84211 5.86499 5.89122 5.89697 5.91929 5.92167 5.94426 5.95729 5.96730 5.97630 6.01616 6.07601 6.18209 6.54869 6.62567 6.63701 6.67981 6.70090 6.71964 6.75389 6.76171 6.76182 6.76489 6.79784 6.83830 6.85369 6.87154 6.88164 6.96147 6.98478 7.02147 7.04162 7.07626 7.08068 7.11126 7.11699 7.12192 7.12724 7.12863 7.13346 7.16150 7.17446 7.18704 7.19218 7.20750 7.21209 7.21439 7.23173 7.23968 7.24921 7.26509 7.35502 7.44825 7.48562 7.48842 7.55759 7.57220 7.76357 8.15474 8.18854 14.47127 14.47241 14.47555 14.48246 14.48624 14.49297 14.49448 14.49585 14.49881 14.50140 14.50606 14.51105 14.51539 14.51886 14.53030 14.54123 14.54545 14.54957 14.55790 14.56112 14.57095 14.57951 14.58186 14.59620 14.60030 14.63396 14.70614 14.76171 14.77764 14.78906 14.79638 14.80757 14.81060 14.81394 14.82234 14.84893 15.11158 15.19721 15.19973 15.20583 15.20709 15.20848 15.20926 15.21734 15.21854 16.12210 19.45375 19.46367 19.48079 19.49570 19.50847 19.51849 19.53140 19.55770 19.57345 19.59276 19.62756 19.68237 19.69991 19.73602 19.75276 50.12604 50.14402 50.15004 50.16095 50.16452 50.16660 50.17401 50.18556 50.28305 67.09870 67.18107 67.19317 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 29 30 B F F F O 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 1.223916 -0.538255 -0.409292 -0.487478 -0.915450 0.232737 0.283671 0.321647 0.339594 -0.771363 0.364556 -0.638067 0.351671 0.368921 0.272642 -0.590292 0.255927 -0.658506 0.355287 -0.670422 0.310886 -0.639996 0.292078 0.334345 -0.713417 0.341931 0.364155 -0.747446 0.372291 0.393728 -1.00000 1.6330 -2.1487 0.3331 2.7193 -134.9594 -104.0317 -98.8022 1.2377 -0.4846 -4.4143 -22.3616 8.5661 13.7956 1.2377 -0.4846 -4.4143 0.7496 -27.1336 -7.7019 22.5156 -5.8103 -2.4292 4.3645 -33.7409 11.6598 1.2970 -3071.6273 -1373.4281 -911.5807 -30.0903 -4.7730 60.3480 -22.9022 -7.1697 -6.2839 -712.7967 -679.9020 -341.3952 13.7126 10.1487 -25.7453 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS16 LAMSABHI 01-Aug-2023 0 Single Point acidity/ CONF6 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5515422 RMSD=3.118e-09 Dipole=-0.901653,-0.4391804,0.3724531 Quadrupole=-11.9638333,5.8210336,6.1427997,10.0913376,2.9572762,2.2070628 PG=C01 [X(B1F3H17O9)] 0 -0.7205305195 -0.9862312307 0.8023601371 0 -2.00323394 -0.7936906678 1.3726976826 0 0.0225488308 0.2386230694 0.9554845281 0 -0.0544176504 -2.012985819 1.5046226862 0 -0.8000698303 -1.2713910497 -0.6225225242 0 -1.2049711449 -2.1333796674 -0.7578161885 0 1.837634068 -2.4689299231 0.993404047 0 -0.8167018712 2.9723693445 0.3225283147 0 3.0090333751 0.921154295 -0.8006601699 0 0.176978398 2.1275436502 -1.1482369038 0 -0.5792366244 1.8218870347 -1.6986701241 0 2.9861230541 0.3628506301 1.0032787187 0 3.070881272 -0.6119534366 0.9212815635 0 0.2724771905 1.3983135523 -0.5157421661 0 2.0595961947 0.4690922236 1.2559571301 0 -1.3327286505 2.9444422046 1.1504860295 0 -0.9443505727 2.1914311915 1.614299895 0 2.6962514427 -2.3799831463 0.5555400896 0 2.4611044252 -2.231990212 -0.387160281 0 2.8085741064 1.0357174525 -1.7519228148 0 2.0231933666 1.6075745754 -1.7635651304 0 -3.5158200089 1.3760064523 0.2064860291 0 -3.2210597021 0.5710133828 0.6587483363 0 -2.9195089743 2.0618269565 0.5643983539 0 -2.0472452453 0.8250002979 -2.1458983129 0 -2.7068609369 1.0833172376 -1.4704661371 0 -1.6717599276 0.0062286356 -1.7767459277 0 1.7643009314 -1.5696779161 -1.9400914873 0 2.1687213102 -0.6805811417 -2.0286304814 0 0.8674180283 -1.3965309794 -1.6072680389