Gaussian 16 GINC-CIBELES2-166 LAMSABHI Optimization acidity/ CONF129 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:-1.7937,-1.7229,-.0862;-2.2061,-.5805,-.8052;-1.9098,-1.4596,1.2861;-2.5872,-2.8137,-.4294;-.3855,-1.9931,-.4399;-.2624,-2.93,-.6014;.527,1.3241,2.0915;.4801,1.308,-1.3392;3.4487,.6331,-1.2659;.4871,-.3046,-2.3308;-.2674,-.1913,-2.9117;3.3157,2.438,-.729;3.27,2.3339,.2266;.1767,-.9503,-1.6534;2.377,2.5498,-.9642;.5143,2.1258,-.8123;.7886,1.8315,.0953;1.3756,1.3673,1.6031;1.6589,.4352,1.4773;3.3264,-.3091,-1.4834;2.5361,-.3254,-2.036;-2.1646,2.2387,.1096;-2.4182,1.3636,-.2041;-1.2844,2.373,-.286;-1.2188,1.1834,2.5381;-1.4294,.2652,2.3342;-1.6244,1.6734,1.7965;2.0927,-1.1784,.9209;2.5995,-.9754,.1119;1.2343,-1.4963,.6063; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5229289/Gau-9094.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5229289/" 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/ CONF129 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 R34 1 1 1 1 2 5 5 5 7 7 8 8 9 9 10 10 12 12 15 15 16 16 17 18 19 20 20 22 22 22 25 25 28 28 2 3 4 5 23 6 14 30 18 25 10 16 12 20 11 14 13 15 16 17 17 24 18 19 28 21 29 23 24 27 26 27 29 30 1.4115 1.4021 1.3919 1.4769 2.0459 0.9587 1.6959 1.9912 0.9801 1.8075 1.8932 0.9735 1.8878 0.9746 0.9589 0.986 0.9623 0.9741 1.9164 2.0399 0.9927 1.8903 1.6833 0.9823 1.7611 0.9644 1.8754 0.9636 0.9743 1.8593 0.9638 0.977 0.976 0.968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 18 8 8 11 9 9 13 12 12 8 8 8 15 17 15 7 7 17 9 9 21 23 23 24 2 16 7 7 26 22 19 19 29 1 1 1 1 1 1 2 5 5 5 5 5 5 7 10 10 10 12 12 12 15 15 16 16 16 16 16 17 18 18 18 20 20 20 22 22 22 23 24 25 25 25 27 28 28 28 3 4 5 4 5 5 23 6 14 30 14 30 30 25 11 14 14 13 15 15 16 17 15 17 24 24 24 18 17 19 19 21 29 29 24 27 27 22 22 26 27 27 25 29 30 30 108.8089 110.0025 107.74 109.958 110.346 109.9479 130.5193 109.9712 112.0215 127.1689 115.9658 103.1748 87.2994 164.3292 102.3351 101.3484 104.2364 100.5058 96.2568 101.9142 153.137 125.767 100.1992 104.7986 103.1286 156.638 92.7058 106.9079 99.0146 105.7723 104.3364 104.3015 101.67 99.4226 103.3438 95.4925 98.5014 158.6426 162.6718 103.4722 100.0439 103.0944 164.1025 101.4955 100.6724 105.0269 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A59 A60 10 12 5 16 18 20 5 10 12 5 16 18 20 5 8 9 14 17 19 29 30 8 9 14 17 19 29 30 16 20 10 18 28 28 28 16 20 10 18 28 28 28 3 2 7 1 1 2 7 3 2 7 1 1 2 7 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 180.1896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 168.3756 177.4212 183.3504 174.8624 171.3903 182.3047 177.4151 182.0767 181.5236 177.0869 169.4393 187.7714 193.3136 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 D67 D68 D69 D70 D71 3 4 5 2 2 2 3 3 3 4 4 4 1 1 1 6 6 30 30 1 1 6 6 14 14 25 25 18 18 11 11 11 14 14 14 13 13 15 15 9 9 13 13 12 12 12 8 8 24 24 8 15 17 15 15 7 7 17 17 9 9 21 21 24 27 23 27 23 24 7 26 1 1 1 1 1 1 1 1 1 1 1 1 2 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 10 10 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 16 16 16 16 16 16 16 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 25 25 2 2 2 5 5 5 5 5 5 5 5 5 23 10 10 10 10 10 10 28 28 28 28 28 28 18 18 25 25 16 16 16 16 16 16 20 20 20 20 15 15 15 15 16 16 17 18 18 18 18 24 24 24 18 18 28 28 28 28 28 28 28 28 23 23 24 24 27 27 27 27 23 23 23 6 14 30 6 14 30 6 14 30 22 8 11 8 11 8 11 19 29 19 29 19 29 17 19 26 27 15 17 24 15 17 24 21 29 21 29 16 17 16 17 8 24 18 7 19 7 19 22 22 22 7 19 29 30 29 30 19 30 19 30 2 2 16 16 25 25 22 22 18.0848 138.5968 -101.5588 -135.5152 -5.0118 99.0446 105.8213 -123.6753 -19.6189 -15.6363 114.8672 -141.0764 65.9532 67.9259 -37.505 -164.3818 90.1873 -61.0832 -166.5141 -36.9354 -140.0179 -168.6938 88.2237 76.1742 -26.9082 23.3678 -84.4102 67.9545 -38.2474 -132.9414 142.6815 46.2176 119.3669 34.9898 -61.4741 121.0338 20.2778 18.4726 -82.2834 61.0121 75.8058 -41.1453 -26.3517 -78.3432 104.7834 13.8049 -99.3572 10.0864 5.7989 115.2425 60.0901 -123.0698 -45.7881 162.8524 -88.2058 151.433 44.6316 49.4686 -57.3328 16.8109 118.9712 -89.0144 13.1459 33.099 -67.0055 -51.7801 45.9739 45.4917 -58.9152 59.984 -46.5219 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1060.6270860613 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= 1.34D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Berny optimization. local minimum Step number 27 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00162 0.00300 0.00388 0.00487 0.00572 0.00625 0.00758 0.00767 0.00869 0.01058 0.01124 0.01298 0.01392 0.01670 0.01836 0.02081 0.02117 0.02673 0.02946 0.03236 0.03330 0.03762 0.03838 0.04085 0.04159 0.04351 0.04848 0.04948 0.05259 0.05413 0.05519 0.05745 0.05886 0.06026 0.06161 0.06409 0.06563 0.06715 0.06816 0.07067 0.07287 0.07538 0.07914 0.08046 0.08378 0.08642 0.09002 0.09389 0.09923 0.10281 0.10611 0.10955 0.11360 0.11615 0.13638 0.14084 0.14960 0.16743 0.17481 0.17954 0.18969 0.20426 0.35786 0.40275 0.41149 0.43867 0.46646 0.47250 0.47996 0.48995 0.49908 0.50317 0.50527 0.51311 0.51554 0.52111 0.53406 0.54530 0.54667 0.54897 0.55468 0.55757 0.58389 -2.53543845e-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 R34 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 A59 A60 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 D67 D68 D69 D70 D71 2.69242 2.67427 2.65068 2.79603 3.60867 1.81602 3.20620 3.61276 1.85723 3.44910 3.54654 1.84345 3.60802 1.84760 1.81698 1.87492 1.83627 1.83667 3.90249 3.91819 1.86352 3.58752 3.35919 1.86240 3.35296 1.83354 3.55169 1.83366 1.84589 3.54588 1.83283 1.85149 1.84932 1.84082 1.89273 1.92626 1.88787 1.92679 1.92013 1.90963 2.25077 1.90216 1.99008 2.10907 2.02429 1.84915 1.57439 2.82466 1.90782 1.81262 1.83838 1.76871 1.69553 1.76733 2.46087 2.00560 1.78531 1.81842 1.77497 2.71516 1.62315 1.71475 1.70124 1.83986 1.83894 1.83190 1.75961 1.72197 1.80553 1.69602 1.74120 2.85999 2.81796 1.78662 1.79129 1.78894 2.82592 1.75882 1.79632 1.82774 3.07601 2.91114 3.07788 3.23267 3.08022 2.95468 3.15695 3.04899 3.19989 3.07117 3.08806 2.92381 3.34140 3.38518 0.32640 2.43904 -1.75555 -2.24166 0.05076 1.89568 1.97696 -2.01380 -0.16888 -0.14263 2.14979 -2.28847 0.95104 1.03551 -0.98235 -2.98707 1.27826 -1.12013 -3.13799 -0.75456 -2.54377 -2.98598 1.50799 1.27411 -0.51511 0.61650 -1.27303 1.02040 -0.83023 -2.25595 2.66210 0.99701 2.07014 0.70501 -0.96008 1.79295 0.05439 0.01134 -1.72722 1.15602 1.35874 -0.64379 -0.44107 -1.37294 1.57468 0.29033 -1.85149 0.05196 -0.03624 1.86722 1.18664 -1.76141 -0.64873 2.71186 -1.68103 2.69527 0.83278 0.93515 -0.92735 0.32694 2.13670 -1.52234 0.28742 0.68878 -1.08935 -0.98122 0.76188 0.74465 -1.08868 1.05670 -0.79215 0.00008 0.00005 0.00002 -0.00004 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00003 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00002 0.00001 0.00000 0.00002 0.00001 0.00002 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00002 0.00001 0.00002 -0.00002 0.00001 -0.00000 -0.00000 0.00002 -0.00000 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00004 0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 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0.00022 0.00001 -0.00015 -0.00008 -0.00023 -0.00003 0.00020 -0.00067 0.00008 -0.00001 0.00027 0.00005 0.00003 -0.00010 0.00018 -0.00020 -0.00034 0.00025 -0.00033 -0.00023 -0.00064 -0.00047 -0.00054 0.00002 -0.00017 -0.00026 0.00003 -0.00017 -0.00025 0.00002 -0.00017 -0.00026 0.00110 -0.00004 -0.00023 -0.00018 -0.00036 -0.00028 -0.00047 0.00014 0.00023 -0.00015 -0.00006 -0.00008 0.00001 0.00026 0.00040 -0.00036 -0.00045 0.00028 0.00022 0.00029 0.00014 0.00008 0.00015 -0.00076 -0.00050 -0.00081 -0.00055 0.00065 0.00040 0.00037 0.00012 -0.00024 -0.00028 -0.00034 0.00001 0.00003 0.00006 0.00008 0.00005 0.00009 0.00015 0.00003 0.00005 0.00003 0.00010 0.00015 0.00022 0.00034 0.00013 0.00040 0.00018 -0.00044 -0.00032 -0.00029 -0.00041 0.00034 0.00044 -0.00013 -0.00020 0.00016 0.00010 0.00001 -0.00016 0.00019 0.00001 0.00002 -0.00009 -0.00002 0.00038 0.00011 -0.00002 -0.00001 0.00001 -0.00000 -0.00001 0.00002 0.00002 0.00030 0.00035 0.00004 -0.00008 -0.00027 0.00001 0.00005 0.00000 0.00027 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-0.00043 -0.00010 -0.00025 -0.00036 -0.00015 -0.00029 -0.00041 0.00143 -0.00001 -0.00015 -0.00015 -0.00029 -0.00026 -0.00040 0.00008 0.00046 -0.00006 0.00032 -0.00000 0.00037 0.00048 0.00078 -0.00078 -0.00089 0.00046 0.00038 0.00025 0.00037 0.00029 0.00016 -0.00047 -0.00030 -0.00058 -0.00041 0.00062 0.00027 0.00046 0.00011 -0.00042 0.00030 0.00001 -0.00035 -0.00040 0.00007 0.00001 0.00027 -0.00043 0.00030 -0.00021 -0.00026 -0.00005 0.00011 0.00022 0.00038 -0.00001 -0.00030 -0.00004 -0.00033 -0.00088 -0.00075 -0.00028 -0.00037 0.00029 0.00036 0.00005 -0.00004 2.69255 2.67430 2.65071 2.79614 3.60940 1.81603 3.20612 3.61273 1.85722 3.44933 3.54616 1.84349 3.60910 1.84756 1.81700 1.87498 1.83633 1.83668 3.90371 3.91950 1.86353 3.58772 3.35982 1.86248 3.35276 1.83361 3.55145 1.83367 1.84591 3.54641 1.83288 1.85147 1.84936 1.84086 1.89270 1.92633 1.88779 1.92682 1.92015 1.90961 2.25106 1.90216 1.98997 2.10939 2.02426 1.84915 1.57421 2.82473 1.90787 1.81259 1.83847 1.76879 1.69579 1.76740 2.46008 2.00491 1.78511 1.81833 1.77534 2.71504 1.62326 1.71468 1.70097 1.83994 1.83872 1.83189 1.75971 1.72187 1.80549 1.69597 1.74111 2.85929 2.81811 1.78664 1.79147 1.78899 2.82571 1.75844 1.79602 1.82772 3.07582 2.91066 3.07795 3.23279 3.08056 2.95487 3.15705 3.04894 3.20046 3.07103 3.08815 2.92392 3.34052 3.38470 0.32588 2.43858 -1.75604 -2.24184 0.05044 1.89525 1.97686 -2.01405 -0.16924 -0.14278 2.14950 -2.28888 0.95248 1.03549 -0.98250 -2.98722 1.27797 -1.12039 -3.13839 -0.75447 -2.54331 -2.98604 1.50830 1.27410 -0.51474 0.61698 -1.27225 1.01962 -0.83112 -2.25550 2.66248 0.99726 2.07051 0.70530 -0.95992 1.79248 0.05410 0.01076 -1.72763 1.15664 1.35901 -0.64333 -0.44096 -1.37336 1.57498 0.29034 -1.85184 0.05156 -0.03617 1.86723 1.18691 -1.76183 -0.64843 2.71165 -1.68129 2.69522 0.83289 0.93536 -0.92697 0.32693 2.13640 -1.52239 0.28708 0.68790 -1.09011 -0.98151 0.76151 0.74494 -1.08832 1.05675 -0.79219 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000013 0.001298 0.000346 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.257434e-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 R34 1 1 1 1 2 5 5 5 7 7 8 8 9 9 10 10 12 12 15 15 16 16 17 18 19 20 20 22 22 22 25 25 28 28 2 3 4 5 23 6 14 30 18 25 10 16 12 20 11 14 13 15 16 17 17 24 18 19 28 21 29 23 24 27 26 27 29 30 1.4248 1.4152 1.4027 1.4796 1.9096 0.961 1.6966 1.9118 0.9828 1.8252 1.8768 0.9755 1.9093 0.9777 0.9615 0.9922 0.9717 0.9719 2.0651 2.0734 0.9861 1.8984 1.7776 0.9855 1.7743 0.9703 1.8795 0.9703 0.9768 1.8764 0.9699 0.9798 0.9786 0.9741 -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|-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 14 18 8 8 11 9 9 13 12 12 8 8 8 15 17 15 7 7 17 9 9 21 23 23 24 2 16 7 7 26 22 19 19 29 1 1 1 1 1 1 2 5 5 5 5 5 5 7 10 10 10 12 12 12 15 15 16 16 16 16 16 17 18 18 18 20 20 20 22 22 22 23 24 25 25 25 27 28 28 28 3 4 5 4 5 5 23 6 14 30 14 30 30 25 11 14 14 13 15 15 16 17 15 17 24 24 24 18 17 19 19 21 29 29 24 27 27 22 22 26 27 27 25 29 30 30 108.4455 110.3666 108.1669 110.3968 110.0155 109.4135 128.9593 108.9859 114.0233 120.8407 115.9835 105.9487 90.2057 161.8412 109.3099 103.8556 105.3317 101.3398 97.1467 101.2604 140.9974 114.9121 102.2906 104.1881 101.6981 155.5674 92.9995 98.2481 97.4739 105.4161 105.3637 104.9603 100.8185 98.6613 103.4492 97.1751 99.7637 163.8653 161.4571 102.3659 102.6335 102.4988 161.9135 100.7732 102.9217 104.7221 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A58 A59 10 12 5 16 18 20 5 10 12 5 16 18 20 8 9 14 17 19 29 30 8 9 14 17 19 29 16 20 10 18 28 28 28 16 20 10 18 28 28 3 2 7 1 1 2 7 3 2 7 1 1 2 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 176.2422 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 166.7959 176.3493 185.2186 176.4838 169.2906 180.8801 174.6945 183.3403 175.9652 176.9329 167.5222 191.4482 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 D67 D68 D69 D70 3 4 5 2 2 2 3 3 3 4 4 4 1 1 1 6 6 30 30 1 1 6 6 14 14 25 25 18 18 11 11 11 14 14 14 13 13 15 15 9 9 13 13 12 12 12 8 8 24 24 8 15 17 15 15 7 7 17 17 9 9 21 21 24 27 23 27 23 24 7 1 1 1 1 1 1 1 1 1 1 1 1 2 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 10 10 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 16 16 16 16 16 16 16 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 25 2 2 2 5 5 5 5 5 5 5 5 5 23 10 10 10 10 10 10 28 28 28 28 28 28 18 18 25 25 16 16 16 16 16 16 20 20 20 20 15 15 15 15 16 16 17 18 18 18 18 24 24 24 18 18 28 28 28 28 28 28 28 28 23 23 24 24 27 27 27 23 23 23 6 14 30 6 14 30 6 14 30 22 8 11 8 11 8 11 19 29 19 29 19 29 17 19 26 27 15 17 24 15 17 24 21 29 21 29 16 17 16 17 8 24 18 7 19 7 19 22 22 22 7 19 29 30 29 30 19 30 19 30 2 2 16 16 25 25 22 18.7016 139.7468 -100.5857 -128.4378 2.9083 108.6147 113.2716 -115.3823 -9.6759 -8.1723 123.1739 -131.1197 54.4908 59.3301 -56.2844 -171.1465 73.2389 -64.1789 -179.7934 -43.2328 -145.7474 -171.0842 86.4012 73.0009 -29.5137 35.323 -72.9391 58.4646 -47.5688 -129.2566 152.5271 57.1245 118.6105 40.3943 -55.0084 102.7287 3.1165 0.6496 -98.9626 66.235 77.8502 -36.8867 -25.2715 -78.6634 90.2224 16.6348 -106.0828 2.9772 -2.0761 106.9838 67.9894 -100.9211 -37.1695 155.3782 -96.316 154.4278 47.7146 53.5801 -53.1331 18.7325 122.4241 -87.2238 16.4678 39.4639 -62.4152 -56.22 43.6528 42.6652 -62.3768 60.5443 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0333381916 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:-1.7937,-1.7229,-.0862;-2.2061,-.5805,-.8052;-1.9098,-1.4596,1.2861;-2.5872,-2.8137,-.4295;-.3855,-1.9931,-.4399;-.2624,-2.93,-.6013;.527,1.3241,2.0915;.4801,1.308,-1.3392;3.4487,.6331,-1.2659;.4871,-.3047,-2.3308;-.2674,-.1912,-2.9117;3.3156,2.438,-.729;3.27,2.3339,.2266;.1767,-.9503,-1.6534;2.377,2.5498,-.9642;.5143,2.1258,-.8123;.7886,1.8315,.0953;1.3756,1.3673,1.6031;1.659,.4352,1.4773;3.3264,-.3091,-1.4834;2.5361,-.3254,-2.036;-2.1646,2.2387,.1096;-2.4182,1.3635,-.2041;-1.2844,2.373,-.286;-1.2188,1.1834,2.538;-1.4294,.2652,2.3342;-1.6244,1.6734,1.7965;2.0927,-1.1784,.9209;2.5995,-.9754,.1118;1.2343,-1.4963,.6063; 0.000000 1.411462 0.000000 1.402099 2.287843 0.000000 1.391886 2.296430 2.288118 0.000000 1.476867 2.333168 2.363672 2.349703 0.000000 2.016768 3.056123 2.904873 2.334048 0.958678 0.000000 4.405948 4.414605 3.786272 5.759794 4.271368 5.096337 0.000000 3.990783 3.326736 4.501455 5.217677 3.529190 4.365379 3.431084 0.000000 5.867270 5.801892 6.293258 7.000853 4.720165 5.187442 4.504027 3.045265 0.000000 3.500267 3.107570 4.490100 4.400214 2.681049 3.231950 4.712950 1.893155 3.283982 0.000000 3.557947 2.889164 4.682670 4.291870 3.061143 3.583114 5.287704 2.297664 4.147023 0.958942 0.000000 6.620541 6.293410 6.823274 7.906559 5.780704 6.452479 4.119814 3.112820 1.887783 4.253071 4.951300 0.000000 6.495878 6.288581 6.507190 7.825287 5.703481 6.393159 3.467255 3.359723 2.269863 4.609434 5.360830 0.962325 0.000000 2.633543 2.556182 3.640523 3.550981 1.695922 2.284495 4.395509 2.300165 3.655575 0.985966 1.535165 4.710428 4.887637 0.000000 6.035008 5.552373 6.286135 7.327766 5.342658 6.093152 3.776551 2.298027 2.216628 3.686079 4.277720 0.974109 1.503998 4.191302 0.000000 4.546064 3.837297 4.809843 5.845061 4.232486 5.119531 3.012472 0.973499 3.323417 2.866027 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6.47348 6.51445 6.54037 6.57931 6.59057 6.72467 6.74967 14.69395 50.00155 50.01108 50.03117 50.03643 50.04533 50.04961 50.05586 50.06456 50.10148 66.95266 66.96605 66.98260 1-A. 0.0802 -2.7364 -1.8318 3.2938 -131.7566 -107.5951 -95.9067 6.0514 -0.2690 3.2234 -20.0038 4.1577 15.8461 6.0514 -0.2690 3.2234 -36.8941 -50.1221 -30.6638 -19.9926 34.7347 13.8080 -10.7706 -22.3284 -2.2588 8.2738 -3222.0601 -1551.8032 -801.8036 -28.6636 86.1105 147.6714 -6.3533 -24.5383 57.2104 -754.4529 -568.3877 -430.7475 4.5308 -23.8468 22.8280 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 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3.474007 3.054039 5.019319 4.495652 5.397879 2.252433 3.850288 5.930442 5.047536 5.452580 5.427643 4.804235 4.687883 4.956806 3.427376 2.973530 3.074629 3.526392 6.188911 5.881076 1.876398 2.217483 2.257582 0.979764 1.520507 0.000000 3.889844 4.638149 3.734692 4.943812 2.868434 3.281110 3.207699 3.852862 3.117315 3.713359 4.623300 4.060615 3.582552 3.224447 4.287076 4.166773 3.471581 2.745726 1.774312 2.835183 3.086984 5.473972 5.195953 5.066589 4.355815 3.985031 4.756294 0.000000 4.342231 4.919869 4.432540 5.403100 3.130152 3.504777 3.692140 3.565498 2.275556 3.282714 4.225096 3.551262 3.286972 3.012582 3.817847 3.974165 3.423650 3.029308 2.180598 1.879475 2.241226 5.725795 5.469349 5.179104 4.996941 4.706207 5.266411 0.978616 0.000000 2.957092 3.791866 2.970984 3.982662 1.911788 2.363917 3.353471 3.625951 3.583306 3.248340 4.071570 4.584558 4.160241 2.560632 4.621669 4.070665 3.486089 3.091887 2.206830 3.180983 3.143740 5.020305 4.596551 4.712304 4.139320 3.607326 4.448303 0.974121 1.546325 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:-2.3693,-.6562,.0858;-2.1989,.0193,-1.1571;-2.3048,.2997,1.1273;-3.6015,-1.3259,.1125;-1.2724,-1.6385,.2312;-1.6481,-2.4981,.4396;.9133,1.9027,1.4602;1.2289,.1801,-1.5979;3.3743,-1.3704,-.0298;.5801,-1.5772,-1.7129;.1424,-1.6997,-2.5602;4.0455,.4155,-.1032;3.5616,.8317,.6295;-.145,-1.6075,-1.0363;3.5223,.71,-.8676;1.5697,1.0785,-1.4298;1.5439,1.1671,-.448;1.6843,1.31,1.3183;1.4094,.4329,1.6739;2.8253,-2.1782,.0152;2.2148,-2.1083,-.7357;-.8761,2.522,-1.5243;-1.4607,1.7482,-1.4928;.0086,2.1328,-1.6656;-.7268,2.6855,1.2912;-1.3291,1.9389,1.4349;-.7962,2.8309,.3247;.9815,-1.2642,1.9654;1.6329,-1.718,1.3932;.1326,-1.3584,1.497; 0.5935884 0.3580573 0.3086448 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= 398 398 398 398 398 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= 1.67D-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= 399 398 398 398 399 MxSgAt= 30 MxSgA2= 30. 1 3.15514043e-02 -1.07656753e+00 -7.20668299e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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 0.003298447 -0.001186939 -0.000599043 -0.001978724 0.009189131 -0.003910415 0.000416656 0.004077938 0.009447171 -0.004045144 -0.008039939 -0.002456829 0.005325431 0.001402497 0.000209784 -0.000718178 -0.002106583 -0.000175179 -0.001043387 -0.000250836 0.002070712 -0.000297466 -0.002070632 -0.001863830 0.001300902 0.003125076 -0.000613213 0.005153094 0.003130888 0.000105651 -0.002251924 0.000125266 -0.002361717 0.002924297 -0.001454571 -0.001752471 -0.000265393 0.000394901 0.004317288 -0.002423890 -0.002753769 0.002467578 -0.003765895 0.001146310 -0.001049804 0.000269112 0.002608666 -0.000132337 0.000580521 -0.000126203 0.000137067 0.002184466 0.002832476 -0.000805337 0.000588936 -0.001472006 0.001113171 0.001729597 -0.002786260 0.002549517 -0.004316115 -0.000006071 -0.003101265 -0.000926621 0.002924084 0.003256410 -0.001399747 -0.005386041 -0.002620669 0.002531887 0.000492865 -0.002360328 0.002419426 0.002140117 0.002289419 -0.001976785 -0.005725143 -0.001054481 -0.002166758 0.001726585 -0.001428024 0.002015005 0.001000738 0.002970857 0.001660931 -0.000629005 -0.002471136 -0.004822682 -0.002323541 -0.002178544 0.009447171 0.002877933 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.50164376720 -1012.50164486970 -0.000001102502 -1012.50164484651 0.000000023193 -1012.50164489649 -0.000000049976 -1012.50164489663 -0.000000000142 -1012.50164489678 -0.000000000157 -1012.50164489676 0.000000000020 -1012.50164490 7 1.009390062515e+03 -4.548951101108e+03 1.461238055042e+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) PT20754.900S Tue Aug 1 18:35:36 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 1.133219 -0.522377 -0.456441 -0.414512 -1.002004 0.306858 0.425171 0.411353 0.386207 -0.748340 0.264433 -0.628370 0.280519 0.457971 0.330196 -0.808263 0.387593 -0.837598 0.408724 -0.690049 0.317575 -0.674814 0.294552 0.379422 -0.692211 0.302848 0.370207 -0.709607 0.370348 0.357388 -1.00000 -24.52620 -24.52226 -24.51979 -19.04225 -19.02220 -19.01745 -19.00996 -19.00913 -19.00113 -19.00080 -19.00044 -18.99857 -6.73981 -1.07800 -1.03560 -1.03374 -0.93359 -0.91475 -0.90580 -0.90275 -0.89871 -0.89176 -0.89142 -0.88338 -0.87528 -0.46267 -0.45689 -0.42615 -0.42298 -0.42081 -0.41562 -0.41273 -0.41184 -0.40788 -0.39967 -0.38085 -0.37833 -0.33928 -0.32268 -0.31289 -0.30342 -0.29734 -0.29303 -0.28735 -0.28706 -0.28253 -0.27309 -0.27188 -0.27030 -0.25917 -0.24788 -0.24267 -0.23748 -0.21771 -0.21655 -0.20990 -0.20611 -0.20556 -0.19871 -0.19521 -0.18964 0.08377 0.11483 0.12630 0.13268 0.15528 0.16539 0.17860 0.18521 0.20034 0.20377 0.21356 0.21893 0.22373 0.23283 0.23883 0.24437 0.24853 0.25460 0.26580 0.27308 0.27634 0.28384 0.28915 0.29562 0.29858 0.30550 0.30847 0.31351 0.31404 0.32442 0.32670 0.33194 0.33603 0.33649 0.34769 0.35055 0.35342 0.35874 0.35919 0.36353 0.36962 0.37349 0.37559 0.38425 0.38777 0.39404 0.39779 0.40373 0.40693 0.41253 0.41994 0.42560 0.43136 0.44188 0.45132 0.45823 0.46488 0.47494 0.48459 0.51072 0.51895 0.53922 0.54186 0.55938 0.56307 0.58021 0.58164 0.59323 0.59742 0.60070 0.61663 0.62691 0.63114 0.63787 0.64612 0.66376 0.66536 0.67416 0.67879 0.69345 0.69616 0.70634 0.71448 0.72209 0.73091 0.73387 0.74980 0.75418 0.76560 0.77718 0.78617 0.81655 0.83844 0.91171 1.03808 1.04665 1.06099 1.07178 1.07828 1.09475 1.09776 1.11183 1.11717 1.12583 1.13546 1.14053 1.15158 1.15537 1.15999 1.17036 1.17287 1.17718 1.18775 1.19035 1.20756 1.21037 1.23281 1.24236 1.24811 1.25943 1.26282 1.27309 1.29279 1.32891 1.35985 1.37843 1.39212 1.39412 1.40851 1.41640 1.42417 1.44232 1.44513 1.45559 1.46473 1.48047 1.48848 1.49903 1.50063 1.51064 1.52144 1.52662 1.52794 1.53821 1.54408 1.54828 1.56112 1.56486 1.57495 1.58153 1.59065 1.59995 1.60989 1.61359 1.62282 1.64396 1.64879 1.66057 1.68435 1.69018 1.70581 1.72001 1.73177 1.74983 1.76011 1.76998 1.78798 1.80802 1.82134 1.82966 1.85257 1.85926 1.88399 1.89336 1.90698 1.91728 1.93387 1.96581 2.11220 2.14331 2.17064 2.18551 2.22779 2.24048 2.26321 2.27578 2.29944 2.32975 2.33553 2.35203 2.37443 2.39774 2.40167 2.43244 2.45875 2.46567 2.47551 2.48953 2.53084 2.55229 2.56898 2.67148 2.70742 2.73922 2.75785 2.77638 2.78324 2.79772 2.81988 2.82678 2.85284 2.85834 2.88301 2.91084 2.92934 2.93841 2.96872 3.00748 3.16968 3.18372 3.20022 3.20513 3.21946 3.22562 3.23094 3.23947 3.24385 3.25483 3.26501 3.27029 3.27428 3.27698 3.29178 3.29945 3.30387 3.31336 3.33618 3.40809 3.42170 3.45194 3.45633 3.46515 3.47799 3.48199 3.49084 3.62847 3.78471 3.80084 3.82382 3.83720 3.84855 3.86106 3.87895 3.90739 3.92367 3.92644 3.92987 3.94546 3.95060 3.96555 3.99737 4.00193 4.00464 4.01678 4.02661 4.04403 4.05237 4.06490 4.07432 4.08150 4.09648 4.10152 4.21139 4.35020 4.36191 4.47831 4.77600 4.78145 5.12511 5.12935 5.14270 5.14863 5.15664 5.17753 5.20288 5.21181 5.27173 5.43589 5.45533 5.48461 5.51444 5.54077 5.55893 5.57629 5.60250 5.63931 5.67973 5.72194 5.76617 5.78948 5.79949 5.81462 5.83012 5.86855 5.89755 6.44607 6.44806 6.47482 6.51271 6.53530 6.58828 6.60319 6.73652 6.77643 14.66625 50.00526 50.01313 50.03531 50.03695 50.04248 50.04999 50.05338 50.06861 50.08887 66.94679 66.96307 66.97753 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 1.172455 -0.508588 -0.470617 -0.428449 -1.026281 0.319434 0.429364 0.407977 0.378386 -0.767479 0.277265 -0.625785 0.320468 0.455558 0.296496 -0.780489 0.372925 -0.857209 0.407455 -0.687512 0.326781 -0.690263 0.305126 0.372114 -0.687285 0.304612 0.366068 -0.700586 0.346820 0.371239 -1.00000 -1.72072317e-01 -1.28163214e+00 -1.06815479e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4374 -3.2576 -2.7150 4.2631 -132.7001 -106.1998 -94.7174 6.8352 -2.2359 5.4101 -21.4943 5.0059 16.4884 6.8352 -2.2359 5.4101 -48.3913 -49.7192 -31.5145 -22.5911 27.8549 -0.2254 -5.2913 -25.1320 -5.8149 2.9786 -3186.6272 -1507.9188 -796.6642 -46.1052 16.2308 157.4429 2.4581 -23.2330 71.7893 -732.9432 -549.0929 -419.4058 3.5629 -16.9286 21.4404 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.5016449 1.594E-9 2.601E-5 -15.1001435,2.320252,12.7798915,-5.1080021,5.4758906,0.2824455 C01 [X(B1F3H17O9)] -0.0464078 -0.6679603 -1.5377971 0.000080588 -0.000098364 -0.000036135 -0.000001272 0.000072226 -0.000027835 -0.000009218 0.000017980 0.000047565 -0.000010597 -0.000012880 -0.000000592 -0.000025621 0.000022415 0.000011198 -0.000017757 -0.000010296 -0.000000903 0.000028961 0.000038335 -0.000032619 0.000049209 0.000004333 -0.000006672 0.000003678 -0.000018032 -0.000015990 -0.000022468 0.000021169 0.000005428 0.000002832 -0.000006014 -0.000009351 0.000013986 0.000015218 0.000011028 -0.000001058 -0.000009020 0.000013125 0.000002154 -0.000014879 0.000011888 -0.000007636 -0.000001672 -0.000029737 -0.000050435 0.000011507 0.000004981 0.000013954 -0.000017840 0.000012771 0.000006525 -0.000003278 0.000041288 -0.000002713 -0.000012023 -0.000025405 0.000023395 0.000002844 0.000013510 -0.000013957 -0.000001059 -0.000013603 0.000056968 -0.000000132 -0.000011227 -0.000068019 0.000000183 0.000030259 -0.000015425 -0.000000703 -0.000006507 -0.000013534 -0.000029315 0.000007370 -0.000001954 -0.000014253 0.000001509 -0.000012861 0.000045651 0.000006247 0.000012403 -0.000037775 0.000017049 -0.000002108 0.000025280 -0.000001773 -0.000018020 0.000010395 -0.000016868 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:-1.7413,-1.6963,.0114;-2.2801,-.6041,-.728;-1.6758,-1.3247,1.3754;-2.5435,-2.836,-.1468;-.3825,-1.976,-.503;-.3139,-2.9114,-.7125;.6144,1.3819,2.0579;.4547,1.3837,-1.4626;3.424,.627,-1.1864;.5081,-.2597,-2.3674;-.1194,-.2422,-3.0957;3.3133,2.3768,-.4306;2.9991,2.1776,.4671;.1324,-.9037,-1.7128;2.4866,2.6445,-.866;.4734,2.1859,-.9079;.762,1.8611,-.0227;1.4478,1.3561,1.5377;1.661,.3997,1.4319;3.2672,-.2902,-1.4867;2.4533,-.2456,-2.0131;-2.199,2.1392,.0567;-2.4038,1.2362,-.2333;-1.343,2.3277,-.3745;-1.146,1.2475,2.5209;-1.3369,.3134,2.3426;-1.5978,1.7015,1.7795;2.0244,-1.2455,.8758;2.5529,-1.0552,.0744;1.1652,-1.556,.5377; Gaussian 16 GINC-CIBELES2-166 LAMSABHI Optimization acidity/ CONF129 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:-1.7413,-1.6963,.0114;-2.2801,-.6041,-.728;-1.6758,-1.3247,1.3754;-2.5435,-2.836,-.1468;-.3825,-1.976,-.503;-.3139,-2.9114,-.7125;.6144,1.3819,2.0579;.4547,1.3837,-1.4626;3.424,.627,-1.1864;.5081,-.2597,-2.3674;-.1194,-.2422,-3.0957;3.3133,2.3768,-.4306;2.9991,2.1776,.4671;.1324,-.9037,-1.7128;2.4866,2.6445,-.866;.4734,2.1859,-.9079;.762,1.8611,-.0227;1.4478,1.3561,1.5377;1.661,.3997,1.4319;3.2672,-.2902,-1.4867;2.4533,-.2456,-2.0131;-2.199,2.1392,.0567;-2.4038,1.2362,-.2333;-1.343,2.3277,-.3745;-1.146,1.2475,2.5209;-1.3369,.3134,2.3426;-1.5978,1.7015,1.7795;2.0244,-1.2455,.8758;2.5529,-1.0552,.0744;1.1652,-1.556,.5377; Optimization acidity/ CONF129 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/CONF129/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 R34 1 1 1 1 2 5 5 5 7 7 8 8 9 9 10 10 12 12 15 15 16 16 17 18 19 20 20 22 22 22 25 25 28 28 2 3 4 5 23 6 14 30 18 25 10 16 12 20 11 14 13 15 16 17 17 24 18 19 28 21 29 23 24 27 26 27 29 30 1.4248 1.4152 1.4027 1.4796 1.9096 0.961 1.6966 1.9118 0.9828 1.8252 1.8768 0.9755 1.9093 0.9777 0.9615 0.9922 0.9717 0.9719 2.0651 2.0734 0.9861 1.8984 1.7776 0.9855 1.7743 0.9703 1.8795 0.9703 0.9768 1.8764 0.9699 0.9798 0.9786 0.9741 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 14 18 8 8 11 9 9 13 12 12 8 8 8 15 17 15 7 7 17 9 9 21 23 23 24 2 16 7 7 26 22 19 19 29 1 1 1 1 1 1 2 5 5 5 5 5 5 7 10 10 10 12 12 12 15 15 16 16 16 16 16 17 18 18 18 20 20 20 22 22 22 23 24 25 25 25 27 28 28 28 3 4 5 4 5 5 23 6 14 30 14 30 30 25 11 14 14 13 15 15 16 17 15 17 24 24 24 18 17 19 19 21 29 29 24 27 27 22 22 26 27 27 25 29 30 30 108.4455 110.3666 108.1669 110.3968 110.0155 109.4135 128.9593 108.9859 114.0233 120.8407 115.9835 105.9487 90.2057 161.8412 109.3099 103.8556 105.3317 101.3398 97.1467 101.2604 140.9974 114.9121 102.2906 104.1881 101.6981 155.5674 92.9995 98.2481 97.4739 105.4161 105.3637 104.9603 100.8185 98.6613 103.4492 97.1751 99.7637 163.8653 161.4571 102.3659 102.6335 102.4988 161.9135 100.7732 102.9217 104.7221 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A59 A60 10 12 5 16 18 20 5 10 12 5 16 18 20 5 8 9 14 17 19 29 30 8 9 14 17 19 29 30 16 20 10 18 28 28 28 16 20 10 18 28 28 28 3 2 7 1 1 2 7 3 2 7 1 1 2 7 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 176.2422 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 166.7959 176.3493 185.2186 176.4838 169.2906 180.8801 174.6945 183.3403 175.9652 176.9329 167.5222 191.4482 193.9564 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 D67 D68 D69 D70 D71 3 4 5 2 2 2 3 3 3 4 4 4 1 1 1 6 6 30 30 1 1 6 6 14 14 25 25 18 18 11 11 11 14 14 14 13 13 15 15 9 9 13 13 12 12 12 8 8 24 24 8 15 17 15 15 7 7 17 17 9 9 21 21 24 27 23 27 23 24 7 26 1 1 1 1 1 1 1 1 1 1 1 1 2 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 10 10 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 16 16 16 16 16 16 16 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 25 25 2 2 2 5 5 5 5 5 5 5 5 5 23 10 10 10 10 10 10 28 28 28 28 28 28 18 18 25 25 16 16 16 16 16 16 20 20 20 20 15 15 15 15 16 16 17 18 18 18 18 24 24 24 18 18 28 28 28 28 28 28 28 28 23 23 24 24 27 27 27 27 23 23 23 6 14 30 6 14 30 6 14 30 22 8 11 8 11 8 11 19 29 19 29 19 29 17 19 26 27 15 17 24 15 17 24 21 29 21 29 16 17 16 17 8 24 18 7 19 7 19 22 22 22 7 19 29 30 29 30 19 30 19 30 2 2 16 16 25 25 22 22 18.7016 139.7468 -100.5857 -128.4378 2.9083 108.6147 113.2716 -115.3823 -9.6759 -8.1723 123.1739 -131.1197 54.4908 59.3301 -56.2844 -171.1465 73.2389 -64.1789 -179.7934 -43.2328 -145.7474 -171.0842 86.4012 73.0009 -29.5137 35.323 -72.9391 58.4646 -47.5688 -129.2566 152.5271 57.1245 118.6105 40.3943 -55.0084 102.7287 3.1165 0.6496 -98.9626 66.235 77.8502 -36.8867 -25.2715 -78.6634 90.2224 16.6348 -106.0828 2.9772 -2.0761 106.9838 67.9894 -100.9211 -37.1695 155.3782 -96.316 154.4278 47.7146 53.5801 -53.1331 18.7325 122.4241 -87.2238 16.4678 39.4639 -62.4152 -56.22 43.6528 42.6652 -62.3768 60.5443 -45.3868 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00033 0.00056 0.00066 0.00085 0.00101 0.00140 0.00159 0.00176 0.00244 0.00304 0.00318 0.00398 0.00414 0.00539 0.00568 0.00652 0.00689 0.00709 0.00792 0.00837 0.00878 0.00893 0.00895 0.00966 0.01015 0.01091 0.01198 0.01237 0.01293 0.01384 0.01448 0.01480 0.01546 0.01620 0.01745 0.01775 0.01908 0.02004 0.02029 0.02121 0.02213 0.02405 0.02748 0.02776 0.03121 0.03395 0.03490 0.04209 0.04835 0.05189 0.05486 0.05701 0.06062 0.06611 0.07349 0.07389 0.07759 0.09516 0.10296 0.12365 0.13418 0.14038 0.15408 0.23089 0.25872 0.27186 0.35347 0.37593 0.40789 0.42627 0.43662 0.45209 0.45720 0.46232 0.47030 0.47358 0.47896 0.49212 0.49691 0.49921 0.50404 0.50700 0.54156 0.54192 Angle between quadratic step and forces= 77.29 degrees. 1 2 3 0.00189090 0.00001769 0.00000000 0.00004617 0.00000667 0.00000667 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 R34 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 A59 A60 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 D67 D68 D69 D70 D71 2.69242 2.67427 2.65068 2.79603 3.60867 1.81602 3.20620 3.61276 1.85723 3.44910 3.54654 1.84345 3.60802 1.84760 1.81698 1.87492 1.83627 1.83667 3.90249 3.91819 1.86352 3.58752 3.35919 1.86240 3.35296 1.83354 3.55169 1.83366 1.84589 3.54588 1.83283 1.85149 1.84932 1.84082 1.89273 1.92626 1.88787 1.92679 1.92013 1.90963 2.25077 1.90216 1.99008 2.10907 2.02429 1.84915 1.57439 2.82466 1.90782 1.81262 1.83838 1.76871 1.69553 1.76733 2.46087 2.00560 1.78531 1.81842 1.77497 2.71516 1.62315 1.71475 1.70124 1.83986 1.83894 1.83190 1.75961 1.72197 1.80553 1.69602 1.74120 2.85999 2.81796 1.78662 1.79129 1.78894 2.82592 1.75882 1.79632 1.82774 3.07601 2.91114 3.07788 3.23267 3.08022 2.95468 3.15695 3.04899 3.19989 3.07117 3.08806 2.92381 3.34140 3.38518 0.32640 2.43904 -1.75555 -2.24166 0.05076 1.89568 1.97696 -2.01380 -0.16888 -0.14263 2.14979 -2.28847 0.95104 1.03551 -0.98235 -2.98707 1.27826 -1.12013 -3.13799 -0.75456 -2.54377 -2.98598 1.50799 1.27411 -0.51511 0.61650 -1.27303 1.02040 -0.83023 -2.25595 2.66210 0.99701 2.07014 0.70501 -0.96008 1.79295 0.05439 0.01134 -1.72722 1.15602 1.35874 -0.64379 -0.44107 -1.37294 1.57468 0.29033 -1.85149 0.05196 -0.03624 1.86722 1.18664 -1.76141 -0.64873 2.71186 -1.68103 2.69527 0.83278 0.93515 -0.92735 0.32694 2.13670 -1.52234 0.28742 0.68878 -1.08935 -0.98122 0.76188 0.74465 -1.08868 1.05670 -0.79215 0.00008 0.00005 0.00002 -0.00004 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00003 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00002 0.00001 0.00000 0.00002 0.00001 0.00002 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00002 0.00001 0.00002 -0.00002 0.00001 -0.00000 -0.00000 0.00002 -0.00000 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00004 0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00015 0.00028 0.00006 -0.00027 0.00309 0.00002 0.00001 -0.00062 -0.00014 0.00184 0.00012 -0.00001 0.00131 -0.00007 -0.00000 0.00001 0.00012 -0.00006 0.00398 0.00265 -0.00010 -0.00119 0.00161 0.00004 0.00013 0.00006 0.00025 -0.00007 0.00005 0.00088 0.00005 -0.00001 0.00001 0.00005 -0.00021 0.00014 -0.00004 -0.00011 0.00018 0.00004 0.00108 -0.00013 -0.00020 -0.00005 0.00073 0.00042 -0.00075 -0.00042 0.00071 -0.00067 0.00005 -0.00076 0.00062 0.00008 -0.00185 -0.00163 -0.00187 -0.00004 0.00260 -0.00043 0.00161 -0.00069 -0.00166 0.00012 -0.00084 -0.00007 0.00058 -0.00058 -0.00008 -0.00009 -0.00044 -0.00652 0.00179 0.00012 0.00068 0.00023 -0.00160 -0.00101 0.00007 0.00008 -0.00072 -0.00066 -0.00038 0.00016 0.00064 -0.00007 0.00035 0.00043 0.00031 0.00011 0.00058 -0.00032 -0.00119 -0.00136 -0.00636 -0.00654 -0.00643 -0.00186 -0.00112 -0.00230 -0.00168 -0.00095 -0.00212 -0.00168 -0.00095 -0.00213 0.01953 -0.00185 -0.00231 -0.00143 -0.00189 -0.00127 -0.00173 0.00104 0.00182 0.00120 0.00198 0.00051 0.00129 0.00404 0.00546 -0.00680 -0.00728 0.00227 0.00297 0.00092 0.00241 0.00310 0.00106 -0.00067 -0.00007 -0.00074 -0.00014 0.00149 0.00025 0.00212 0.00088 -0.00214 0.00181 -0.00033 -0.00359 -0.00428 -0.00041 -0.00111 0.00811 0.00436 0.00749 -0.00166 -0.00228 0.00058 0.00074 0.00251 0.00267 -0.00137 -0.00140 -0.00132 -0.00135 -0.01448 -0.01398 -0.00815 -0.00838 0.00028 0.00046 0.00413 0.00372 0.00015 0.00028 0.00006 -0.00027 0.00309 0.00002 0.00000 -0.00061 -0.00013 0.00185 0.00011 -0.00001 0.00131 -0.00007 -0.00000 0.00000 0.00012 -0.00006 0.00398 0.00266 -0.00010 -0.00119 0.00161 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-0.00360 -0.00429 -0.00042 -0.00111 0.00813 0.00438 0.00750 -0.00167 -0.00228 0.00058 0.00074 0.00251 0.00267 -0.00137 -0.00140 -0.00133 -0.00135 -0.01448 -0.01397 -0.00812 -0.00838 0.00028 0.00045 0.00412 0.00372 2.69257 2.67456 2.65074 2.79577 3.61176 1.81604 3.20620 3.61214 1.85709 3.45094 3.54665 1.84344 3.60933 1.84753 1.81698 1.87492 1.83639 1.83661 3.90647 3.92085 1.86342 3.58633 3.36079 1.86245 3.35310 1.83361 3.55194 1.83359 1.84594 3.54676 1.83288 1.85147 1.84932 1.84087 1.89251 1.92641 1.88784 1.92668 1.92031 1.90966 2.25180 1.90204 1.98988 2.10902 2.02502 1.84958 1.57364 2.82425 1.90853 1.81194 1.83843 1.76795 1.69615 1.76741 2.45902 2.00396 1.78344 1.81839 1.77757 2.71473 1.62476 1.71407 1.69958 1.83998 1.83809 1.83183 1.76019 1.72138 1.80547 1.69591 1.74076 2.85346 2.81974 1.78675 1.79197 1.78917 2.82431 1.75781 1.79639 1.82782 3.07530 2.91048 3.07750 3.23282 3.08086 2.95460 3.15730 3.04942 3.20020 3.07130 3.08864 2.92348 3.34021 3.38382 0.32004 2.43249 -1.76199 -2.24353 0.04963 1.89338 1.97528 -2.01476 -0.17101 -0.14432 2.14884 -2.29060 0.97057 1.03366 -0.98465 -2.98851 1.27637 -1.12140 -3.13972 -0.75352 -2.54195 -2.98479 1.50997 1.27461 -0.51382 0.62054 -1.26756 1.01360 -0.83751 -2.25367 2.66507 0.99793 2.07256 0.70812 -0.95902 1.79228 0.05433 0.01060 -1.72736 1.15751 1.35900 -0.64168 -0.44019 -1.37507 1.57648 0.29000 -1.85509 0.04768 -0.03665 1.86611 1.19477 -1.75703 -0.64123 2.71020 -1.68331 2.69585 0.83352 0.93766 -0.92467 0.32557 2.13531 -1.52367 0.28607 0.67430 -1.10332 -0.98935 0.75350 0.74493 -1.08824 1.06082 -0.78843 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000013 0.009414 0.001896 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.297417e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1065.8550803015 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) -0.0337416474 0.000000 1.424766 0.000000 1.415164 2.304031 0.000000 1.402681 2.321319 2.313838 0.000000 1.479597 2.352383 2.371762 2.352951 0.000000 2.009454 3.031449 2.954930 2.301452 0.960997 0.000000 4.383231 4.481486 3.610646 5.711731 4.339128 5.193242 0.000000 4.059705 3.459756 4.464117 5.340980 3.592954 4.427323 3.524126 0.000000 5.789017 5.853422 6.031612 6.977407 4.661780 5.168847 4.357756 3.076646 0.000000 3.575240 3.252728 4.462291 4.569538 2.686062 3.232033 4.721189 1.876750 3.268531 0.000000 3.794576 3.225717 4.856368 4.615158 3.130055 3.583568 5.453058 2.374891 4.117835 0.961507 0.000000 6.506433 6.345055 6.469430 7.845710 5.710582 6.418788 3.803494 3.197287 1.909280 4.309400 5.073949 0.000000 6.138872 6.085711 5.911511 7.498884 5.443235 6.185911 2.975024 3.290570 2.306332 4.492167 5.317309 0.971712 0.000000 2.666794 2.622901 3.603268 3.653301 1.696647 2.287092 4.435581 2.323448 3.668046 0.992164 1.553498 4.745847 4.739600 0.000000 6.122629 5.770025 6.172792 7.473557 5.450880 6.223655 3.694369 2.464545 2.247602 3.821322 4.482796 0.971925 1.502563 4.341454 0.000000 4.563105 3.924113 4.707158 5.907713 4.268328 5.161506 3.076125 0.975514 3.348716 2.848222 3.321696 2.885980 2.875693 3.210883 2.065111 0.000000 4.349981 3.978545 4.248127 5.744917 4.032857 4.940652 2.140156 1.547792 3.156552 3.171715 3.826746 2.634658 2.311861 3.300996 2.073418 0.986133 0.000000 4.670792 4.782508 4.119436 6.028350 4.314749 5.135969 0.982801 3.160420 3.443525 4.329309 5.145693 2.897574 2.056117 4.171544 2.918294 2.760204 1.777605 0.000000 4.241059 4.604899 3.756517 5.535346 3.682920 4.411615 1.565931 3.286516 3.164706 4.024719 4.907202 3.179219 2.425298 3.731517 3.316690 3.174193 2.249329 0.985539 0.000000 5.413496 5.607675 5.804724 6.483841 4.138800 4.504933 4.732616 3.272956 0.977707 2.896339 3.749647 2.868805 3.158965 3.202198 3.099445 3.777690 3.612081 3.894495 3.402023 0.000000 4.878324 4.917855 5.449439 5.929714 3.649203 4.056573 4.754408 2.636721 1.545029 1.977254 2.791212 3.181337 3.510192 2.431030 3.109600 3.324759 3.355718 4.023033 3.593384 0.970270 0.000000 3.862980 2.854500 3.743145 4.991272 4.533003 5.445533 3.534571 3.149761 5.954014 4.354225 4.464662 5.538833 5.214372 4.222022 4.802178 2.841559 2.975043 4.013106 4.451552 6.177578 5.622777 0.000000 3.016306 1.909627 3.110563 4.075472 3.804820 4.669002 3.792116 3.115114 5.936589 3.907846 3.949344 5.833075 5.528831 3.633197 5.128284 3.104146 3.233731 4.240867 4.471576 6.005033 5.381015 0.970329 0.000000 4.061980 3.098111 4.063553 5.306249 4.411437 5.349856 3.262277 2.303620 5.126013 3.753995 3.937767 4.656866 4.425443 3.795938 3.873954 1.898434 2.184589 3.519743 4.000500 5.416956 4.870212 0.976805 1.528588 0.000000 3.913751 3.907654 2.865132 5.073876 4.485285 5.333229 1.825183 4.295185 5.917284 5.376121 5.900722 5.465491 4.718573 4.917866 5.159252 3.906390 3.238286 2.775986 3.127928 6.156375 5.978448 2.824178 3.027777 3.096582 0.000000 3.104326 3.340682 1.932315 4.191875 3.774910 4.558462 2.242808 4.339890 5.934538 5.090824 5.600513 5.794145 5.078730 4.481757 5.508868 4.165279 3.520660 3.080485 3.134380 6.018735 5.800937 3.049916 2.936809 3.382292 0.969893 0.000000 3.832944 3.474007 3.054039 5.019319 4.495652 5.397879 2.252433 3.850288 5.930442 5.047536 5.452580 5.427643 4.804235 4.687883 4.956806 3.427376 2.973530 3.074629 3.526392 6.188911 5.881076 1.876398 2.217483 2.257582 0.979764 1.520507 0.000000 3.889844 4.638149 3.734692 4.943812 2.868434 3.281110 3.207699 3.852862 3.117315 3.713359 4.623300 4.060615 3.582552 3.224447 4.287076 4.166773 3.471581 2.745726 1.774312 2.835183 3.086984 5.473972 5.195953 5.066589 4.355815 3.985031 4.756294 0.000000 4.342231 4.919869 4.432540 5.403100 3.130152 3.504777 3.692140 3.565498 2.275556 3.282714 4.225096 3.551262 3.286972 3.012582 3.817847 3.974165 3.423650 3.029308 2.180598 1.879475 2.241226 5.725795 5.469349 5.179104 4.996941 4.706207 5.266411 0.978616 0.000000 2.957092 3.791866 2.970984 3.982662 1.911788 2.363917 3.353471 3.625951 3.583306 3.248340 4.071570 4.584558 4.160241 2.560632 4.621669 4.070665 3.486089 3.091887 2.206830 3.180983 3.143740 5.020305 4.596551 4.712304 4.139320 3.607326 4.448303 0.974121 1.546325 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:-2.3693,-.6562,.0858;-2.1989,.0193,-1.1571;-2.3048,.2997,1.1273;-3.6015,-1.3259,.1125;-1.2724,-1.6385,.2312;-1.6481,-2.4981,.4396;.9133,1.9027,1.4602;1.2289,.1801,-1.5979;3.3743,-1.3704,-.0298;.5801,-1.5772,-1.7129;.1424,-1.6997,-2.5602;4.0455,.4155,-.1032;3.5616,.8317,.6295;-.145,-1.6075,-1.0363;3.5223,.71,-.8676;1.5697,1.0785,-1.4298;1.5439,1.1671,-.448;1.6843,1.31,1.3183;1.4094,.4329,1.6739;2.8253,-2.1782,.0152;2.2148,-2.1083,-.7357;-.8761,2.522,-1.5243;-1.4607,1.7482,-1.4928;.0086,2.1328,-1.6656;-.7268,2.6855,1.2912;-1.3291,1.9389,1.4349;-.7962,2.8309,.3247;.9815,-1.2642,1.9654;1.6329,-1.718,1.3932;.1326,-1.3584,1.497; 0.5935884 0.3580573 0.3086448 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= 1.67D-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= 399 398 398 398 399 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.50164489677 -1012.50164490 1 1.009390069699e+03 -4.548951096836e+03 1.461238043586e+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 83.51% of shell-pairs survive, threshold= 0.20 IRatSp=84. 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= 4.78D+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= 3.34D+00 2.22D-01. 90 vectors produced by pass 2 Test12= 2.14D-14 1.08D-09 XBig12= 6.33D-02 2.07D-02. 90 vectors produced by pass 3 Test12= 2.14D-14 1.08D-09 XBig12= 2.61D-04 1.18D-03. 90 vectors produced by pass 4 Test12= 2.14D-14 1.08D-09 XBig12= 4.49D-07 5.05D-05. 66 vectors produced by pass 5 Test12= 2.14D-14 1.08D-09 XBig12= 5.60D-10 1.93D-06. 8 vectors produced by pass 6 Test12= 2.14D-14 1.08D-09 XBig12= 5.42D-13 8.28D-08. 3 vectors produced by pass 7 Test12= 2.14D-14 1.08D-09 XBig12= 5.37D-16 3.68D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 527 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.762 0.018 95.861 -0.115 0.693 91.418 115.218 1.803 113.190 0.094 0.676 113.729 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9455.400S Tue Aug 1 18:55:19 2023 -24.52620 -24.52226 -24.51979 -19.04225 -19.02220 -19.01745 -19.00996 -19.00913 -19.00113 -19.00080 -19.00044 -18.99857 -6.73981 -1.07800 -1.03560 -1.03374 -0.93359 -0.91475 -0.90580 -0.90275 -0.89871 -0.89176 -0.89142 -0.88338 -0.87528 -0.46267 -0.45689 -0.42615 -0.42298 -0.42081 -0.41562 -0.41273 -0.41184 -0.40788 -0.39967 -0.38085 -0.37833 -0.33928 -0.32268 -0.31289 -0.30342 -0.29734 -0.29303 -0.28735 -0.28706 -0.28253 -0.27309 -0.27188 -0.27030 -0.25917 -0.24788 -0.24267 -0.23748 -0.21771 -0.21655 -0.20990 -0.20611 -0.20556 -0.19871 -0.19521 -0.18964 0.08377 0.11483 0.12630 0.13268 0.15528 0.16539 0.17860 0.18521 0.20034 0.20377 0.21356 0.21893 0.22373 0.23283 0.23883 0.24437 0.24853 0.25460 0.26580 0.27308 0.27634 0.28384 0.28915 0.29562 0.29858 0.30550 0.30847 0.31351 0.31404 0.32442 0.32670 0.33194 0.33603 0.33649 0.34769 0.35055 0.35342 0.35874 0.35919 0.36353 0.36962 0.37349 0.37559 0.38425 0.38777 0.39404 0.39779 0.40373 0.40693 0.41253 0.41994 0.42560 0.43136 0.44188 0.45132 0.45823 0.46488 0.47494 0.48459 0.51072 0.51895 0.53922 0.54186 0.55938 0.56307 0.58021 0.58164 0.59323 0.59742 0.60070 0.61663 0.62691 0.63114 0.63787 0.64612 0.66376 0.66536 0.67416 0.67879 0.69345 0.69616 0.70634 0.71448 0.72209 0.73091 0.73387 0.74980 0.75418 0.76560 0.77718 0.78617 0.81655 0.83844 0.91171 1.03808 1.04665 1.06099 1.07178 1.07828 1.09475 1.09776 1.11183 1.11717 1.12583 1.13546 1.14053 1.15158 1.15537 1.15999 1.17036 1.17287 1.17718 1.18775 1.19035 1.20756 1.21037 1.23281 1.24236 1.24811 1.25943 1.26282 1.27309 1.29279 1.32891 1.35985 1.37843 1.39212 1.39412 1.40851 1.41640 1.42417 1.44232 1.44513 1.45559 1.46473 1.48047 1.48848 1.49903 1.50063 1.51064 1.52144 1.52662 1.52794 1.53821 1.54408 1.54828 1.56112 1.56486 1.57495 1.58153 1.59065 1.59995 1.60989 1.61359 1.62282 1.64396 1.64879 1.66057 1.68435 1.69018 1.70581 1.72001 1.73177 1.74983 1.76011 1.76998 1.78798 1.80802 1.82134 1.82966 1.85257 1.85926 1.88399 1.89336 1.90698 1.91728 1.93387 1.96581 2.11220 2.14331 2.17064 2.18551 2.22779 2.24048 2.26321 2.27578 2.29944 2.32975 2.33553 2.35203 2.37443 2.39774 2.40167 2.43244 2.45875 2.46567 2.47551 2.48953 2.53084 2.55229 2.56898 2.67148 2.70742 2.73922 2.75785 2.77638 2.78324 2.79772 2.81988 2.82678 2.85284 2.85834 2.88301 2.91084 2.92934 2.93841 2.96872 3.00748 3.16968 3.18372 3.20022 3.20513 3.21946 3.22562 3.23094 3.23947 3.24385 3.25483 3.26501 3.27029 3.27428 3.27698 3.29178 3.29945 3.30387 3.31336 3.33618 3.40809 3.42170 3.45194 3.45633 3.46515 3.47799 3.48199 3.49084 3.62847 3.78471 3.80084 3.82382 3.83720 3.84855 3.86106 3.87895 3.90739 3.92367 3.92644 3.92987 3.94546 3.95060 3.96555 3.99737 4.00193 4.00464 4.01678 4.02661 4.04403 4.05237 4.06490 4.07432 4.08150 4.09648 4.10152 4.21139 4.35020 4.36191 4.47831 4.77600 4.78145 5.12511 5.12935 5.14270 5.14863 5.15664 5.17753 5.20288 5.21181 5.27173 5.43589 5.45533 5.48461 5.51444 5.54077 5.55893 5.57629 5.60250 5.63931 5.67973 5.72194 5.76617 5.78948 5.79949 5.81462 5.83012 5.86855 5.89755 6.44607 6.44806 6.47482 6.51271 6.53530 6.58828 6.60319 6.73652 6.77643 14.66625 50.00526 50.01313 50.03531 50.03695 50.04248 50.04999 50.05338 50.06861 50.08887 66.94679 66.96307 66.97753 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 1.172455 -0.508588 -0.470617 -0.428449 -1.026281 0.319434 0.429364 0.407977 0.378386 -0.767479 0.277265 -0.625785 0.320468 0.455558 0.296496 -0.780489 0.372925 -0.857209 0.407455 -0.687513 0.326781 -0.690263 0.305126 0.372114 -0.687285 0.304612 0.366069 -0.700586 0.346820 0.371239 -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 1.172455 -0.508588 -0.470617 -0.428449 -0.706847 -0.034656 -0.008821 0.000413 -0.020389 0.017654 -0.013023 -0.016604 0.017473 -1.00000 -1.72072648e-01 -1.28163211e+00 -1.06815508e+00 1.01761762e+02 1.79601567e-02 9.58614491e+01 -1.15210858e-01 6.93207314e-01 9.14178885e+01 -2.8416 -0.0011 -0.0009 -0.0007 1.7039 3.0154 39.9519 48.2360 54.8793 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 39.9515 48.2332 54.8723 59.1578 64.8186 75.4904 79.1205 81.9193 89.0126 100.7040 142.5505 147.4908 156.6576 161.0906 170.6074 192.0704 202.8890 203.8144 217.5324 229.7623 231.0430 245.1759 256.0974 285.2223 298.0520 333.9221 346.7322 380.1792 397.7505 453.4287 464.5736 470.6937 485.6212 497.2844 510.1797 515.2538 547.1887 572.1285 591.8655 605.8527 656.4248 670.2907 687.2454 711.8452 736.2110 743.4982 752.5357 780.9709 795.7805 805.1512 864.6380 881.7766 911.4869 951.4009 995.6999 1018.8380 1018.9667 1088.3544 1193.3065 1664.9221 1697.9295 1701.5707 1708.0373 1717.1014 1724.1649 1736.8368 1744.9916 3285.5812 3347.5219 3421.8841 3471.3083 3535.3594 3538.6513 3577.2802 3589.0473 3619.9495 3648.9720 3687.6903 3727.9906 3728.5044 3735.8425 3751.9264 3879.3551 3882.6465 9.2572 7.6233 10.8712 7.4825 6.8018 7.6405 7.3779 7.2380 7.1796 7.0539 7.3041 7.3117 5.1802 6.4165 5.3706 6.9389 6.5768 6.0139 7.1171 7.4166 6.3147 5.9204 6.8536 2.5607 1.7924 2.4463 4.5184 1.9444 1.0731 1.1403 1.2137 1.1178 1.8659 1.2836 6.4211 7.1381 1.0394 1.0539 1.0581 1.0491 1.0521 1.0610 1.0650 1.0648 1.1687 5.2612 1.0450 1.0628 1.0594 1.0654 1.1646 1.2693 1.0584 1.1194 2.3237 8.7811 2.3890 1.0624 2.0783 1.0738 1.0715 1.0757 1.0735 1.0695 1.0720 1.0704 1.0634 1.0668 1.0603 1.0738 1.0597 1.0605 1.0636 1.0597 1.0632 1.0621 1.0731 1.0480 1.0736 1.0734 1.0704 1.0671 1.0653 1.0660 0.0087 0.0104 0.0193 0.0154 0.0168 0.0257 0.0272 0.0286 0.0335 0.0421 0.0874 0.0937 0.0749 0.0981 0.0921 0.1508 0.1595 0.1472 0.1984 0.2307 0.1986 0.2097 0.2648 0.1227 0.0938 0.1607 0.3201 0.1656 0.1000 0.1381 0.1543 0.1459 0.2593 0.1870 0.9847 1.1165 0.1834 0.2032 0.2184 0.2269 0.2671 0.2809 0.2964 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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/ CONF129 gas Redundant internal coordinates found in file. 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3.272956 0.977707 2.896339 3.749647 2.868805 3.158965 3.202198 3.099445 3.777690 3.612081 3.894495 3.402023 0.000000 4.878324 4.917855 5.449439 5.929714 3.649203 4.056573 4.754408 2.636721 1.545029 1.977254 2.791212 3.181337 3.510192 2.431030 3.109600 3.324759 3.355718 4.023033 3.593384 0.970270 0.000000 3.862980 2.854500 3.743145 4.991272 4.533003 5.445533 3.534571 3.149761 5.954014 4.354225 4.464662 5.538833 5.214372 4.222022 4.802178 2.841559 2.975043 4.013106 4.451552 6.177578 5.622777 0.000000 3.016306 1.909627 3.110563 4.075472 3.804820 4.669002 3.792116 3.115114 5.936589 3.907846 3.949344 5.833075 5.528831 3.633197 5.128284 3.104146 3.233731 4.240867 4.471576 6.005033 5.381015 0.970329 0.000000 4.061980 3.098111 4.063553 5.306249 4.411437 5.349856 3.262277 2.303620 5.126013 3.753995 3.937767 4.656866 4.425443 3.795938 3.873954 1.898434 2.184589 3.519743 4.000500 5.416956 4.870212 0.976805 1.528588 0.000000 3.913751 3.907654 2.865132 5.073876 4.485285 5.333229 1.825183 4.295185 5.917284 5.376121 5.900722 5.465491 4.718573 4.917866 5.159252 3.906390 3.238286 2.775986 3.127928 6.156375 5.978448 2.824178 3.027777 3.096582 0.000000 3.104326 3.340682 1.932315 4.191875 3.774910 4.558462 2.242808 4.339890 5.934538 5.090824 5.600513 5.794145 5.078730 4.481757 5.508868 4.165279 3.520660 3.080485 3.134380 6.018735 5.800937 3.049916 2.936809 3.382292 0.969893 0.000000 3.832944 3.474007 3.054039 5.019319 4.495652 5.397879 2.252433 3.850288 5.930442 5.047536 5.452580 5.427643 4.804235 4.687883 4.956806 3.427376 2.973530 3.074629 3.526392 6.188911 5.881076 1.876398 2.217483 2.257582 0.979764 1.520507 0.000000 3.889844 4.638149 3.734692 4.943812 2.868434 3.281110 3.207699 3.852862 3.117315 3.713359 4.623300 4.060615 3.582552 3.224447 4.287076 4.166773 3.471581 2.745726 1.774312 2.835183 3.086984 5.473972 5.195953 5.066589 4.355815 3.985031 4.756294 0.000000 4.342231 4.919869 4.432540 5.403100 3.130152 3.504777 3.692140 3.565498 2.275556 3.282714 4.225096 3.551262 3.286972 3.012582 3.817847 3.974165 3.423650 3.029308 2.180598 1.879475 2.241226 5.725795 5.469349 5.179104 4.996941 4.706207 5.266411 0.978616 0.000000 2.957092 3.791866 2.970984 3.982662 1.911788 2.363917 3.353471 3.625951 3.583306 3.248340 4.071570 4.584558 4.160241 2.560632 4.621669 4.070665 3.486089 3.091887 2.206830 3.180983 3.143740 5.020305 4.596551 4.712304 4.139320 3.607326 4.448303 0.974121 1.546325 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:-2.3693,-.6562,.0858;-2.1989,.0193,-1.1571;-2.3048,.2997,1.1273;-3.6015,-1.3259,.1125;-1.2724,-1.6385,.2312;-1.6481,-2.4981,.4396;.9133,1.9027,1.4602;1.2289,.1801,-1.5979;3.3743,-1.3704,-.0298;.5801,-1.5772,-1.7129;.1424,-1.6997,-2.5602;4.0455,.4155,-.1032;3.5616,.8317,.6295;-.145,-1.6075,-1.0363;3.5223,.71,-.8676;1.5697,1.0785,-1.4298;1.5439,1.1671,-.448;1.6843,1.31,1.3183;1.4094,.4329,1.6739;2.8253,-2.1782,.0152;2.2148,-2.1083,-.7357;-.8761,2.522,-1.5243;-1.4607,1.7482,-1.4928;.0086,2.1328,-1.6656;-.7268,2.6855,1.2912;-1.3291,1.9389,1.4349;-.7962,2.8309,.3247;.9815,-1.2642,1.9654;1.6329,-1.718,1.3932;.1326,-1.3584,1.497; 0.5935884 0.3580573 0.3086448 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= 1.67D-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= 399 398 398 398 399 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.50164489680 -1012.50164490 1 1.009390058995e+03 -4.548951092807e+03 1.461238050262e+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. PT87.200S Tue Aug 1 18:55:30 2023 -24.52620 -24.52226 -24.51979 -19.04225 -19.02220 -19.01745 -19.00996 -19.00913 -19.00113 -19.00080 -19.00044 -18.99857 -6.73981 -1.07800 -1.03560 -1.03374 -0.93359 -0.91475 -0.90580 -0.90275 -0.89871 -0.89176 -0.89142 -0.88338 -0.87528 -0.46267 -0.45689 -0.42615 -0.42298 -0.42081 -0.41562 -0.41273 -0.41184 -0.40788 -0.39967 -0.38085 -0.37833 -0.33928 -0.32268 -0.31289 -0.30342 -0.29734 -0.29303 -0.28735 -0.28706 -0.28253 -0.27309 -0.27188 -0.27030 -0.25917 -0.24788 -0.24267 -0.23748 -0.21771 -0.21655 -0.20990 -0.20611 -0.20556 -0.19871 -0.19521 -0.18964 0.08377 0.11483 0.12630 0.13268 0.15528 0.16539 0.17860 0.18521 0.20034 0.20377 0.21356 0.21893 0.22373 0.23283 0.23883 0.24437 0.24853 0.25460 0.26580 0.27308 0.27634 0.28384 0.28915 0.29562 0.29858 0.30550 0.30847 0.31351 0.31404 0.32442 0.32670 0.33194 0.33603 0.33649 0.34769 0.35055 0.35342 0.35874 0.35919 0.36353 0.36962 0.37349 0.37559 0.38425 0.38777 0.39404 0.39779 0.40373 0.40693 0.41253 0.41994 0.42560 0.43136 0.44188 0.45132 0.45823 0.46488 0.47494 0.48459 0.51072 0.51895 0.53922 0.54186 0.55938 0.56307 0.58021 0.58164 0.59323 0.59742 0.60070 0.61663 0.62691 0.63114 0.63787 0.64612 0.66376 0.66536 0.67416 0.67879 0.69345 0.69616 0.70634 0.71448 0.72209 0.73091 0.73387 0.74980 0.75418 0.76560 0.77718 0.78617 0.81655 0.83844 0.91171 1.03808 1.04665 1.06099 1.07178 1.07828 1.09475 1.09776 1.11183 1.11717 1.12583 1.13546 1.14053 1.15158 1.15537 1.15999 1.17036 1.17287 1.17718 1.18775 1.19035 1.20756 1.21037 1.23281 1.24236 1.24811 1.25943 1.26282 1.27309 1.29279 1.32891 1.35985 1.37843 1.39212 1.39412 1.40851 1.41640 1.42417 1.44232 1.44513 1.45559 1.46473 1.48047 1.48848 1.49903 1.50063 1.51064 1.52144 1.52662 1.52794 1.53821 1.54408 1.54828 1.56112 1.56486 1.57495 1.58153 1.59065 1.59995 1.60989 1.61359 1.62282 1.64396 1.64879 1.66057 1.68435 1.69018 1.70581 1.72001 1.73177 1.74983 1.76011 1.76998 1.78798 1.80802 1.82134 1.82966 1.85257 1.85926 1.88399 1.89336 1.90698 1.91728 1.93387 1.96581 2.11220 2.14331 2.17064 2.18551 2.22779 2.24048 2.26321 2.27578 2.29944 2.32975 2.33553 2.35203 2.37443 2.39774 2.40167 2.43244 2.45875 2.46567 2.47551 2.48953 2.53084 2.55229 2.56898 2.67148 2.70742 2.73922 2.75785 2.77638 2.78324 2.79772 2.81988 2.82678 2.85284 2.85834 2.88301 2.91084 2.92934 2.93841 2.96872 3.00748 3.16968 3.18372 3.20022 3.20513 3.21946 3.22562 3.23094 3.23947 3.24385 3.25483 3.26501 3.27029 3.27428 3.27698 3.29178 3.29945 3.30387 3.31336 3.33618 3.40809 3.42170 3.45194 3.45633 3.46515 3.47799 3.48199 3.49084 3.62847 3.78471 3.80084 3.82382 3.83720 3.84855 3.86106 3.87895 3.90739 3.92367 3.92644 3.92987 3.94546 3.95060 3.96555 3.99737 4.00193 4.00464 4.01678 4.02661 4.04403 4.05237 4.06490 4.07432 4.08150 4.09648 4.10152 4.21139 4.35020 4.36191 4.47831 4.77600 4.78145 5.12511 5.12935 5.14270 5.14863 5.15664 5.17753 5.20288 5.21181 5.27173 5.43589 5.45533 5.48461 5.51444 5.54077 5.55893 5.57629 5.60250 5.63931 5.67973 5.72194 5.76617 5.78948 5.79949 5.81462 5.83012 5.86855 5.89755 6.44607 6.44806 6.47482 6.51271 6.53530 6.58828 6.60319 6.73652 6.77643 14.66625 50.00526 50.01313 50.03531 50.03695 50.04248 50.04999 50.05338 50.06861 50.08887 66.94679 66.96307 66.97753 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 1.172455 -0.508588 -0.470617 -0.428449 -1.026281 0.319434 0.429364 0.407977 0.378386 -0.767479 0.277265 -0.625785 0.320468 0.455558 0.296496 -0.780489 0.372925 -0.857209 0.407455 -0.687512 0.326781 -0.690263 0.305126 0.372114 -0.687285 0.304612 0.366068 -0.700586 0.346820 0.371239 -1.00000 -0.4374 -3.2576 -2.7150 4.2631 -132.7000 -106.1998 -94.7174 6.8352 -2.2359 5.4101 -21.4943 5.0059 16.4884 6.8352 -2.2359 5.4101 -48.3913 -49.7192 -31.5145 -22.5911 27.8549 -0.2254 -5.2913 -25.1320 -5.8149 2.9787 -3186.6272 -1507.9188 -796.6642 -46.1052 16.2308 157.4429 2.4581 -23.2330 71.7893 -732.9432 -549.0929 -419.4058 3.5629 -16.9286 21.4404 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-166 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF129 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5016449 RMSD=1.631e-09 Dipole=-0.0464075,-0.6679603,-1.5377971 Quadrupole=-15.1001417,2.3202511,12.7798906,-5.1080017,5.4758899,0.2824461 PG=C01 [X(B1F3H17O9)] 0 -1.7412693595 -1.696289303 0.0114401472 0 -2.2800818743 -0.6041071866 -0.7280029625 0 -1.6758292439 -1.3246871773 1.3753754151 0 -2.5434846712 -2.8359951578 -0.1467832403 0 -0.3824772724 -1.9760288217 -0.5029876574 0 -0.3139142444 -2.9114052323 -0.7124759328 0 0.6143693488 1.3819471248 2.0579358452 0 0.4546965768 1.3836828108 -1.4625703238 0 3.424022949 0.6269802514 -1.1864297816 0 0.5081205142 -0.2596878191 -2.3673744908 0 -0.1194108125 -0.2422140365 -3.0956559991 0 3.3132692662 2.376781874 -0.4306000761 0 2.9990889701 2.1776155976 0.4670900793 0 0.132416267 -0.9036637765 -1.7127519917 0 2.4865708039 2.6444569374 -0.8659819188 0 0.4734395129 2.1859493701 -0.907913971 0 0.7619820563 1.8610841735 -0.022666002 0 1.4477561206 1.3561029359 1.5376505589 0 1.6610190046 0.3997464259 1.4318805091 0 3.2671541361 -0.290156846 -1.4867018086 0 2.4533326396 -0.2456197543 -2.0131374586 0 -2.1989678884 2.1392126939 0.0567171774 0 -2.4037940494 1.2361641763 -0.233260558 0 -1.3430002214 2.327651879 -0.3745115722 0 -1.1460000599 1.2474900467 2.5208748137 0 -1.3368898506 0.3134263345 2.342611804 0 -1.597825424 1.7014942471 1.7794767449 0 2.0244466599 -1.2455017917 0.875766399 0 2.5529092235 -1.0551698642 0.0743988999 0 1.1652275997 -1.5559574331 0.5377256223 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:-1.7413,-1.6963,.0114;-2.2801,-.6041,-.728;-1.6758,-1.3247,1.3754;-2.5435,-2.836,-.1468;-.3825,-1.976,-.503;-.3139,-2.9114,-.7125;.6144,1.3819,2.0579;.4547,1.3837,-1.4626;3.424,.627,-1.1864;.5081,-.2597,-2.3674;-.1194,-.2422,-3.0957;3.3133,2.3768,-.4306;2.9991,2.1776,.4671;.1324,-.9037,-1.7128;2.4866,2.6445,-.866;.4734,2.1859,-.9079;.762,1.8611,-.0227;1.4478,1.3561,1.5377;1.661,.3997,1.4319;3.2672,-.2902,-1.4867;2.4533,-.2456,-2.0131;-2.199,2.1392,.0567;-2.4038,1.2362,-.2333;-1.343,2.3277,-.3745;-1.146,1.2475,2.5209;-1.3369,.3134,2.3426;-1.5978,1.7015,1.7795;2.0244,-1.2455,.8758;2.5529,-1.0552,.0744;1.1652,-1.556,.5377; 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/ CONF129 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 1065.8550803015 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) -0.0337416474 0.000000 1.424766 0.000000 1.415164 2.304031 0.000000 1.402681 2.321319 2.313838 0.000000 1.479597 2.352383 2.371762 2.352951 0.000000 2.009454 3.031449 2.954930 2.301452 0.960997 0.000000 4.383231 4.481486 3.610646 5.711731 4.339128 5.193242 0.000000 4.059705 3.459756 4.464117 5.340980 3.592954 4.427323 3.524126 0.000000 5.789017 5.853422 6.031612 6.977407 4.661780 5.168847 4.357756 3.076646 0.000000 3.575240 3.252728 4.462291 4.569538 2.686062 3.232033 4.721189 1.876750 3.268531 0.000000 3.794576 3.225717 4.856368 4.615158 3.130055 3.583568 5.453058 2.374891 4.117835 0.961507 0.000000 6.506433 6.345055 6.469430 7.845710 5.710582 6.418788 3.803494 3.197287 1.909280 4.309400 5.073949 0.000000 6.138872 6.085711 5.911511 7.498884 5.443235 6.185911 2.975024 3.290570 2.306332 4.492167 5.317309 0.971712 0.000000 2.666794 2.622901 3.603268 3.653301 1.696647 2.287092 4.435581 2.323448 3.668046 0.992164 1.553498 4.745847 4.739600 0.000000 6.122629 5.770025 6.172792 7.473557 5.450880 6.223655 3.694369 2.464545 2.247602 3.821322 4.482796 0.971925 1.502563 4.341454 0.000000 4.563105 3.924113 4.707158 5.907713 4.268328 5.161506 3.076125 0.975514 3.348716 2.848222 3.321696 2.885980 2.875693 3.210883 2.065111 0.000000 4.349981 3.978545 4.248127 5.744917 4.032857 4.940652 2.140156 1.547792 3.156552 3.171715 3.826746 2.634658 2.311861 3.300996 2.073418 0.986133 0.000000 4.670792 4.782508 4.119436 6.028350 4.314749 5.135969 0.982801 3.160420 3.443525 4.329309 5.145693 2.897574 2.056117 4.171544 2.918294 2.760204 1.777605 0.000000 4.241059 4.604899 3.756517 5.535346 3.682920 4.411615 1.565931 3.286516 3.164706 4.024719 4.907202 3.179219 2.425298 3.731517 3.316690 3.174193 2.249329 0.985539 0.000000 5.413496 5.607675 5.804724 6.483841 4.138800 4.504933 4.732616 3.272956 0.977707 2.896339 3.749647 2.868805 3.158965 3.202198 3.099445 3.777690 3.612081 3.894495 3.402023 0.000000 4.878324 4.917855 5.449439 5.929714 3.649203 4.056573 4.754408 2.636721 1.545029 1.977254 2.791212 3.181337 3.510192 2.431030 3.109600 3.324759 3.355718 4.023033 3.593384 0.970270 0.000000 3.862980 2.854500 3.743145 4.991272 4.533003 5.445533 3.534571 3.149761 5.954014 4.354225 4.464662 5.538833 5.214372 4.222022 4.802178 2.841559 2.975043 4.013106 4.451552 6.177578 5.622777 0.000000 3.016306 1.909627 3.110563 4.075472 3.804820 4.669002 3.792116 3.115114 5.936589 3.907846 3.949344 5.833075 5.528831 3.633197 5.128284 3.104146 3.233731 4.240867 4.471576 6.005033 5.381015 0.970329 0.000000 4.061980 3.098111 4.063553 5.306249 4.411437 5.349856 3.262277 2.303620 5.126013 3.753995 3.937767 4.656866 4.425443 3.795938 3.873954 1.898434 2.184589 3.519743 4.000500 5.416956 4.870212 0.976805 1.528588 0.000000 3.913751 3.907654 2.865132 5.073876 4.485285 5.333229 1.825183 4.295185 5.917284 5.376121 5.900722 5.465491 4.718573 4.917866 5.159252 3.906390 3.238286 2.775986 3.127928 6.156375 5.978448 2.824178 3.027777 3.096582 0.000000 3.104326 3.340682 1.932315 4.191875 3.774910 4.558462 2.242808 4.339890 5.934538 5.090824 5.600513 5.794145 5.078730 4.481757 5.508868 4.165279 3.520660 3.080485 3.134380 6.018735 5.800937 3.049916 2.936809 3.382292 0.969893 0.000000 3.832944 3.474007 3.054039 5.019319 4.495652 5.397879 2.252433 3.850288 5.930442 5.047536 5.452580 5.427643 4.804235 4.687883 4.956806 3.427376 2.973530 3.074629 3.526392 6.188911 5.881076 1.876398 2.217483 2.257582 0.979764 1.520507 0.000000 3.889844 4.638149 3.734692 4.943812 2.868434 3.281110 3.207699 3.852862 3.117315 3.713359 4.623300 4.060615 3.582552 3.224447 4.287076 4.166773 3.471581 2.745726 1.774312 2.835183 3.086984 5.473972 5.195953 5.066589 4.355815 3.985031 4.756294 0.000000 4.342231 4.919869 4.432540 5.403100 3.130152 3.504777 3.692140 3.565498 2.275556 3.282714 4.225096 3.551262 3.286972 3.012582 3.817847 3.974165 3.423650 3.029308 2.180598 1.879475 2.241226 5.725795 5.469349 5.179104 4.996941 4.706207 5.266411 0.978616 0.000000 2.957092 3.791866 2.970984 3.982662 1.911788 2.363917 3.353471 3.625951 3.583306 3.248340 4.071570 4.584558 4.160241 2.560632 4.621669 4.070665 3.486089 3.091887 2.206830 3.180983 3.143740 5.020305 4.596551 4.712304 4.139320 3.607326 4.448303 0.974121 1.546325 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:-2.3693,-.6562,.0858;-2.1989,.0193,-1.1571;-2.3048,.2997,1.1273;-3.6015,-1.3259,.1125;-1.2724,-1.6385,.2312;-1.6481,-2.4981,.4396;.9133,1.9027,1.4602;1.2289,.1801,-1.5979;3.3743,-1.3704,-.0298;.5801,-1.5772,-1.7129;.1424,-1.6997,-2.5602;4.0455,.4155,-.1032;3.5616,.8317,.6295;-.145,-1.6075,-1.0363;3.5223,.71,-.8676;1.5697,1.0785,-1.4298;1.5439,1.1671,-.448;1.6843,1.31,1.3183;1.4094,.4329,1.6739;2.8253,-2.1782,.0152;2.2148,-2.1083,-.7357;-.8761,2.522,-1.5243;-1.4607,1.7482,-1.4928;.0086,2.1328,-1.6656;-.7268,2.6855,1.2912;-1.3291,1.9389,1.4349;-.7962,2.8309,.3247;.9815,-1.2642,1.9654;1.6329,-1.718,1.3932;.1326,-1.3584,1.497; 0.5935884 0.3580573 0.3086448 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= 1.67D-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= 399 398 398 398 399 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.50164489680 -1012.50164490 1 1.009390058995e+03 -4.548951092807e+03 1.461238050262e+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. PT3720.700S Tue Aug 1 19:04:20 2023 -24.52620 -24.52226 -24.51979 -19.04225 -19.02220 -19.01745 -19.00996 -19.00913 -19.00113 -19.00080 -19.00044 -18.99857 -6.73981 -1.07800 -1.03560 -1.03374 -0.93359 -0.91475 -0.90580 -0.90275 -0.89871 -0.89176 -0.89142 -0.88338 -0.87528 -0.46267 -0.45689 -0.42615 -0.42298 -0.42081 -0.41562 -0.41273 -0.41184 -0.40788 -0.39967 -0.38085 -0.37833 -0.33928 -0.32268 -0.31289 -0.30342 -0.29734 -0.29303 -0.28735 -0.28706 -0.28253 -0.27309 -0.27188 -0.27030 -0.25917 -0.24788 -0.24267 -0.23748 -0.21771 -0.21655 -0.20990 -0.20611 -0.20556 -0.19871 -0.19521 -0.18964 0.08377 0.11483 0.12630 0.13268 0.15528 0.16539 0.17860 0.18521 0.20034 0.20377 0.21356 0.21893 0.22373 0.23283 0.23883 0.24437 0.24853 0.25460 0.26580 0.27308 0.27634 0.28384 0.28915 0.29562 0.29858 0.30550 0.30847 0.31351 0.31404 0.32442 0.32670 0.33194 0.33603 0.33649 0.34769 0.35055 0.35342 0.35874 0.35919 0.36353 0.36962 0.37349 0.37559 0.38425 0.38777 0.39404 0.39779 0.40373 0.40693 0.41253 0.41994 0.42560 0.43136 0.44188 0.45132 0.45823 0.46488 0.47494 0.48459 0.51072 0.51895 0.53922 0.54186 0.55938 0.56307 0.58021 0.58164 0.59323 0.59742 0.60070 0.61663 0.62691 0.63114 0.63787 0.64612 0.66376 0.66536 0.67416 0.67879 0.69345 0.69616 0.70634 0.71448 0.72209 0.73091 0.73387 0.74980 0.75418 0.76560 0.77718 0.78617 0.81655 0.83844 0.91171 1.03808 1.04665 1.06099 1.07178 1.07828 1.09475 1.09776 1.11183 1.11717 1.12583 1.13546 1.14053 1.15158 1.15537 1.15999 1.17036 1.17287 1.17718 1.18775 1.19035 1.20756 1.21037 1.23281 1.24236 1.24811 1.25943 1.26282 1.27309 1.29279 1.32891 1.35985 1.37843 1.39212 1.39412 1.40851 1.41640 1.42417 1.44232 1.44513 1.45559 1.46473 1.48047 1.48848 1.49903 1.50063 1.51064 1.52144 1.52662 1.52794 1.53821 1.54408 1.54828 1.56112 1.56486 1.57495 1.58153 1.59065 1.59995 1.60989 1.61359 1.62282 1.64396 1.64879 1.66057 1.68435 1.69018 1.70581 1.72001 1.73177 1.74983 1.76011 1.76998 1.78798 1.80802 1.82134 1.82966 1.85257 1.85926 1.88399 1.89336 1.90698 1.91728 1.93387 1.96581 2.11220 2.14331 2.17064 2.18551 2.22779 2.24048 2.26321 2.27578 2.29944 2.32975 2.33553 2.35203 2.37443 2.39774 2.40167 2.43244 2.45875 2.46567 2.47551 2.48953 2.53084 2.55229 2.56898 2.67148 2.70742 2.73922 2.75785 2.77638 2.78324 2.79772 2.81988 2.82678 2.85284 2.85834 2.88301 2.91084 2.92934 2.93841 2.96872 3.00748 3.16968 3.18372 3.20022 3.20513 3.21946 3.22562 3.23094 3.23947 3.24385 3.25483 3.26501 3.27029 3.27428 3.27698 3.29178 3.29945 3.30387 3.31336 3.33618 3.40809 3.42170 3.45194 3.45633 3.46515 3.47799 3.48199 3.49084 3.62847 3.78471 3.80084 3.82382 3.83720 3.84855 3.86106 3.87895 3.90739 3.92367 3.92644 3.92987 3.94546 3.95060 3.96555 3.99737 4.00193 4.00464 4.01678 4.02661 4.04403 4.05237 4.06490 4.07432 4.08150 4.09648 4.10152 4.21139 4.35020 4.36191 4.47831 4.77600 4.78145 5.12511 5.12935 5.14270 5.14863 5.15664 5.17753 5.20288 5.21181 5.27173 5.43589 5.45533 5.48461 5.51444 5.54077 5.55893 5.57629 5.60250 5.63931 5.67973 5.72194 5.76617 5.78948 5.79949 5.81462 5.83012 5.86855 5.89755 6.44607 6.44806 6.47482 6.51271 6.53530 6.58828 6.60319 6.73652 6.77643 14.66625 50.00526 50.01313 50.03531 50.03695 50.04248 50.04999 50.05338 50.06861 50.08887 66.94679 66.96307 66.97753 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 1.172455 -0.508588 -0.470617 -0.428449 -1.026281 0.319434 0.429364 0.407977 0.378386 -0.767479 0.277265 -0.625785 0.320468 0.455558 0.296496 -0.780489 0.372925 -0.857209 0.407455 -0.687512 0.326781 -0.690263 0.305126 0.372114 -0.687285 0.304612 0.366068 -0.700586 0.346820 0.371239 -1.00000 -0.4374 -3.2576 -2.7150 4.2631 -132.7000 -106.1998 -94.7174 6.8352 -2.2359 5.4101 -21.4943 5.0059 16.4884 6.8352 -2.2359 5.4101 -48.3913 -49.7192 -31.5145 -22.5911 27.8549 -0.2254 -5.2913 -25.1320 -5.8149 2.9787 -3186.6272 -1507.9188 -796.6642 -46.1052 16.2308 157.4429 2.4581 -23.2330 71.7893 -732.9432 -549.0929 -419.4058 3.5629 -16.9286 21.4404 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-166 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF129 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5016449 RMSD=1.631e-09 Dipole=-0.0464075,-0.6679603,-1.5377971 Quadrupole=-15.1001417,2.3202511,12.7798906,-5.1080017,5.4758899,0.2824461 PG=C01 [X(B1F3H17O9)] 0 -1.7412693595 -1.696289303 0.0114401472 0 -2.2800818743 -0.6041071866 -0.7280029625 0 -1.6758292439 -1.3246871773 1.3753754151 0 -2.5434846712 -2.8359951578 -0.1467832403 0 -0.3824772724 -1.9760288217 -0.5029876574 0 -0.3139142444 -2.9114052323 -0.7124759328 0 0.6143693488 1.3819471248 2.0579358452 0 0.4546965768 1.3836828108 -1.4625703238 0 3.424022949 0.6269802514 -1.1864297816 0 0.5081205142 -0.2596878191 -2.3673744908 0 -0.1194108125 -0.2422140365 -3.0956559991 0 3.3132692662 2.376781874 -0.4306000761 0 2.9990889701 2.1776155976 0.4670900793 0 0.132416267 -0.9036637765 -1.7127519917 0 2.4865708039 2.6444569374 -0.8659819188 0 0.4734395129 2.1859493701 -0.907913971 0 0.7619820563 1.8610841735 -0.022666002 0 1.4477561206 1.3561029359 1.5376505589 0 1.6610190046 0.3997464259 1.4318805091 0 3.2671541361 -0.290156846 -1.4867018086 0 2.4533326396 -0.2456197543 -2.0131374586 0 -2.1989678884 2.1392126939 0.0567171774 0 -2.4037940494 1.2361641763 -0.233260558 0 -1.3430002214 2.327651879 -0.3745115722 0 -1.1460000599 1.2474900467 2.5208748137 0 -1.3368898506 0.3134263345 2.342611804 0 -1.597825424 1.7014942471 1.7794767449 0 2.0244466599 -1.2455017917 0.875766399 0 2.5529092235 -1.0551698642 0.0743988999 0 1.1652275997 -1.5559574331 0.5377256223 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:-1.7413,-1.6963,.0114;-2.2801,-.6041,-.728;-1.6758,-1.3247,1.3754;-2.5435,-2.836,-.1468;-.3825,-1.976,-.503;-.3139,-2.9114,-.7125;.6144,1.3819,2.0579;.4547,1.3837,-1.4626;3.424,.627,-1.1864;.5081,-.2597,-2.3674;-.1194,-.2422,-3.0957;3.3133,2.3768,-.4306;2.9991,2.1776,.4671;.1324,-.9037,-1.7128;2.4866,2.6445,-.866;.4734,2.1859,-.9079;.762,1.8611,-.0227;1.4478,1.3561,1.5377;1.661,.3997,1.4319;3.2672,-.2902,-1.4867;2.4533,-.2456,-2.0131;-2.199,2.1392,.0567;-2.4038,1.2362,-.2333;-1.343,2.3277,-.3745;-1.146,1.2475,2.5209;-1.3369,.3134,2.3426;-1.5978,1.7015,1.7795;2.0244,-1.2455,.8758;2.5529,-1.0552,.0744;1.1652,-1.556,.5377; 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/ CONF129 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 1065.8550803015 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) -0.0337416474 0.000000 1.424766 0.000000 1.415164 2.304031 0.000000 1.402681 2.321319 2.313838 0.000000 1.479597 2.352383 2.371762 2.352951 0.000000 2.009454 3.031449 2.954930 2.301452 0.960997 0.000000 4.383231 4.481486 3.610646 5.711731 4.339128 5.193242 0.000000 4.059705 3.459756 4.464117 5.340980 3.592954 4.427323 3.524126 0.000000 5.789017 5.853422 6.031612 6.977407 4.661780 5.168847 4.357756 3.076646 0.000000 3.575240 3.252728 4.462291 4.569538 2.686062 3.232033 4.721189 1.876750 3.268531 0.000000 3.794576 3.225717 4.856368 4.615158 3.130055 3.583568 5.453058 2.374891 4.117835 0.961507 0.000000 6.506433 6.345055 6.469430 7.845710 5.710582 6.418788 3.803494 3.197287 1.909280 4.309400 5.073949 0.000000 6.138872 6.085711 5.911511 7.498884 5.443235 6.185911 2.975024 3.290570 2.306332 4.492167 5.317309 0.971712 0.000000 2.666794 2.622901 3.603268 3.653301 1.696647 2.287092 4.435581 2.323448 3.668046 0.992164 1.553498 4.745847 4.739600 0.000000 6.122629 5.770025 6.172792 7.473557 5.450880 6.223655 3.694369 2.464545 2.247602 3.821322 4.482796 0.971925 1.502563 4.341454 0.000000 4.563105 3.924113 4.707158 5.907713 4.268328 5.161506 3.076125 0.975514 3.348716 2.848222 3.321696 2.885980 2.875693 3.210883 2.065111 0.000000 4.349981 3.978545 4.248127 5.744917 4.032857 4.940652 2.140156 1.547792 3.156552 3.171715 3.826746 2.634658 2.311861 3.300996 2.073418 0.986133 0.000000 4.670792 4.782508 4.119436 6.028350 4.314749 5.135969 0.982801 3.160420 3.443525 4.329309 5.145693 2.897574 2.056117 4.171544 2.918294 2.760204 1.777605 0.000000 4.241059 4.604899 3.756517 5.535346 3.682920 4.411615 1.565931 3.286516 3.164706 4.024719 4.907202 3.179219 2.425298 3.731517 3.316690 3.174193 2.249329 0.985539 0.000000 5.413496 5.607675 5.804724 6.483841 4.138800 4.504933 4.732616 3.272956 0.977707 2.896339 3.749647 2.868805 3.158965 3.202198 3.099445 3.777690 3.612081 3.894495 3.402023 0.000000 4.878324 4.917855 5.449439 5.929714 3.649203 4.056573 4.754408 2.636721 1.545029 1.977254 2.791212 3.181337 3.510192 2.431030 3.109600 3.324759 3.355718 4.023033 3.593384 0.970270 0.000000 3.862980 2.854500 3.743145 4.991272 4.533003 5.445533 3.534571 3.149761 5.954014 4.354225 4.464662 5.538833 5.214372 4.222022 4.802178 2.841559 2.975043 4.013106 4.451552 6.177578 5.622777 0.000000 3.016306 1.909627 3.110563 4.075472 3.804820 4.669002 3.792116 3.115114 5.936589 3.907846 3.949344 5.833075 5.528831 3.633197 5.128284 3.104146 3.233731 4.240867 4.471576 6.005033 5.381015 0.970329 0.000000 4.061980 3.098111 4.063553 5.306249 4.411437 5.349856 3.262277 2.303620 5.126013 3.753995 3.937767 4.656866 4.425443 3.795938 3.873954 1.898434 2.184589 3.519743 4.000500 5.416956 4.870212 0.976805 1.528588 0.000000 3.913751 3.907654 2.865132 5.073876 4.485285 5.333229 1.825183 4.295185 5.917284 5.376121 5.900722 5.465491 4.718573 4.917866 5.159252 3.906390 3.238286 2.775986 3.127928 6.156375 5.978448 2.824178 3.027777 3.096582 0.000000 3.104326 3.340682 1.932315 4.191875 3.774910 4.558462 2.242808 4.339890 5.934538 5.090824 5.600513 5.794145 5.078730 4.481757 5.508868 4.165279 3.520660 3.080485 3.134380 6.018735 5.800937 3.049916 2.936809 3.382292 0.969893 0.000000 3.832944 3.474007 3.054039 5.019319 4.495652 5.397879 2.252433 3.850288 5.930442 5.047536 5.452580 5.427643 4.804235 4.687883 4.956806 3.427376 2.973530 3.074629 3.526392 6.188911 5.881076 1.876398 2.217483 2.257582 0.979764 1.520507 0.000000 3.889844 4.638149 3.734692 4.943812 2.868434 3.281110 3.207699 3.852862 3.117315 3.713359 4.623300 4.060615 3.582552 3.224447 4.287076 4.166773 3.471581 2.745726 1.774312 2.835183 3.086984 5.473972 5.195953 5.066589 4.355815 3.985031 4.756294 0.000000 4.342231 4.919869 4.432540 5.403100 3.130152 3.504777 3.692140 3.565498 2.275556 3.282714 4.225096 3.551262 3.286972 3.012582 3.817847 3.974165 3.423650 3.029308 2.180598 1.879475 2.241226 5.725795 5.469349 5.179104 4.996941 4.706207 5.266411 0.978616 0.000000 2.957092 3.791866 2.970984 3.982662 1.911788 2.363917 3.353471 3.625951 3.583306 3.248340 4.071570 4.584558 4.160241 2.560632 4.621669 4.070665 3.486089 3.091887 2.206830 3.180983 3.143740 5.020305 4.596551 4.712304 4.139320 3.607326 4.448303 0.974121 1.546325 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:-2.3693,-.6562,.0858;-2.1989,.0193,-1.1571;-2.3048,.2997,1.1273;-3.6015,-1.3259,.1125;-1.2724,-1.6385,.2312;-1.6481,-2.4981,.4396;.9133,1.9027,1.4602;1.2289,.1801,-1.5979;3.3743,-1.3704,-.0298;.5801,-1.5772,-1.7129;.1424,-1.6997,-2.5602;4.0455,.4155,-.1032;3.5616,.8317,.6295;-.145,-1.6075,-1.0363;3.5223,.71,-.8676;1.5697,1.0785,-1.4298;1.5439,1.1671,-.448;1.6843,1.31,1.3183;1.4094,.4329,1.6739;2.8253,-2.1782,.0152;2.2148,-2.1083,-.7357;-.8761,2.522,-1.5243;-1.4607,1.7482,-1.4928;.0086,2.1328,-1.6656;-.7268,2.6855,1.2912;-1.3291,1.9389,1.4349;-.7962,2.8309,.3247;.9815,-1.2642,1.9654;1.6329,-1.718,1.3932;.1326,-1.3584,1.497; 0.5935884 0.3580573 0.3086448 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= 5.12D-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= 723 723 723 723 723 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.50818134680 -1012.55122159421 -0.043040247419 -1012.55148826596 -0.000266671743 -1012.55187175576 -0.000383489803 -1012.55189855230 -0.000026796545 -1012.55189986128 -0.000001308980 -1012.55189999046 -0.000000129174 -1012.55190001072 -0.000000020258 -1012.55190001092 -0.000000000206 -1012.55190001106 -0.000000000136 -1012.55190001 10 1.009232826723e+03 -4.549321653339e+03 1.461715587950e+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. 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0.40861 0.41381 0.42234 0.42756 0.44212 0.44750 0.45274 0.46561 0.47033 0.49505 0.50429 0.51051 0.52448 0.53386 0.54027 0.54601 0.55101 0.56233 0.56534 0.57365 0.57567 0.58729 0.59106 0.60227 0.60661 0.61319 0.61815 0.62215 0.63035 0.63960 0.65462 0.66407 0.66467 0.67404 0.67921 0.68959 0.69091 0.69707 0.70269 0.71246 0.71809 0.73230 0.73384 0.74729 0.75572 0.76153 0.76808 0.77348 0.78351 0.78692 0.79871 0.80407 0.81436 0.82667 0.83082 0.83860 0.85264 0.86105 0.87384 0.88582 0.88812 0.90429 0.91065 0.92581 0.93343 0.94848 0.96270 0.97012 0.98396 0.99309 0.99763 1.00718 1.00866 1.01891 1.02583 1.03649 1.04419 1.05521 1.06248 1.07059 1.07981 1.08283 1.08701 1.09099 1.09969 1.10717 1.11252 1.11683 1.12171 1.12356 1.13558 1.13682 1.14206 1.14923 1.15005 1.16420 1.16901 1.17100 1.17860 1.18284 1.19089 1.19582 1.20401 1.21055 1.21556 1.21868 1.22637 1.23803 1.24696 1.25209 1.25773 1.27724 1.28303 1.28495 1.28961 1.30274 1.30627 1.31433 1.32176 1.32896 1.34259 1.35297 1.36097 1.36527 1.37152 1.38238 1.39685 1.40022 1.40584 1.41160 1.42221 1.43013 1.43972 1.44340 1.45548 1.45911 1.46269 1.46538 1.47465 1.48245 1.49262 1.50495 1.51009 1.52023 1.53253 1.53594 1.54586 1.55389 1.55557 1.56192 1.56692 1.58184 1.59089 1.59642 1.60068 1.60973 1.62298 1.63734 1.64699 1.66172 1.67030 1.68111 1.68716 1.70037 1.72238 1.72987 1.73393 1.74838 1.76619 1.78459 1.79187 1.80843 1.81961 1.83799 1.84402 1.86069 1.87073 1.89390 1.89755 1.92565 1.93701 1.95717 1.96992 1.99815 2.01032 2.02824 2.07531 2.08184 2.09141 2.11752 2.12273 2.13837 2.14820 2.15250 2.17368 2.19141 2.21853 2.24318 2.25596 2.27569 2.28141 2.28762 2.31364 2.32304 2.33817 2.35836 2.37179 2.38709 2.39717 2.40973 2.44731 2.48473 2.55566 2.62513 2.64584 2.75046 2.76436 2.77372 2.79673 2.82490 2.83969 2.85049 2.86325 2.87857 2.88710 2.91001 2.91311 2.93244 2.94872 2.97378 2.99409 3.00554 3.03373 3.08381 3.09649 3.12419 3.17668 3.19986 3.22819 3.25454 3.27065 3.30035 3.30788 3.32336 3.32882 3.33977 3.37033 3.37703 3.38914 3.39488 3.40785 3.42541 3.43875 3.45216 3.46527 3.47553 3.49122 3.50116 3.51919 3.53340 3.53742 3.55308 3.55711 3.57188 3.57928 3.58690 3.59274 3.59770 3.60506 3.61299 3.61741 3.62834 3.64601 3.66525 3.67597 3.68640 3.68980 3.69819 3.71894 3.72672 3.75024 3.76946 3.86237 3.91611 3.93107 3.98397 4.00233 4.02708 4.03989 4.06125 4.08783 4.12119 4.14903 4.16569 4.18670 4.20547 4.22718 4.23350 4.23832 4.25145 4.28749 4.30242 4.31097 4.31395 4.32722 4.33917 4.34209 4.34926 4.36489 4.39440 4.39798 4.43314 4.44851 4.46204 4.47918 4.49072 4.50762 4.55815 4.55986 4.75477 4.77316 4.78141 4.79117 4.79691 4.80761 4.81399 4.82511 4.83898 4.84397 4.85239 4.85464 4.86247 4.86854 4.89882 4.91670 4.93296 4.94458 4.94666 4.97215 4.97544 4.99504 5.01357 5.02284 5.02808 5.03883 5.05507 5.06458 5.07559 5.08498 5.11369 5.12574 5.13304 5.13950 5.14339 5.15593 5.16502 5.18296 5.20446 5.21535 5.23791 5.26134 5.28295 5.28604 5.30878 5.31483 5.32771 5.33043 5.34174 5.35104 5.35886 5.36251 5.37403 5.37920 5.39244 5.40639 5.42117 5.42308 5.43530 5.43931 5.44935 5.45311 5.45813 5.47202 5.48528 5.49219 5.49334 5.51167 5.51930 5.52709 5.53896 5.55348 5.56443 5.57218 5.58210 5.59328 5.60819 5.61504 5.63813 5.65039 5.68932 5.69640 5.71100 5.71710 5.72450 5.72614 5.73210 5.74636 5.75686 5.77217 5.78178 5.78542 5.80458 5.82545 5.82836 5.83261 5.84509 5.88400 5.88853 5.91157 5.92339 5.93429 5.95149 5.96175 5.97695 6.02681 6.03951 6.05913 6.07761 6.21593 6.51443 6.58219 6.61501 6.62936 6.65268 6.70358 6.77397 6.77629 6.77736 6.78463 6.79963 6.84131 6.84744 6.88147 6.88771 6.98969 6.99957 7.04535 7.07265 7.07852 7.08822 7.09818 7.11201 7.11765 7.12808 7.13491 7.14278 7.15761 7.16670 7.17883 7.19099 7.20039 7.21738 7.23134 7.23927 7.25902 7.26896 7.28054 7.35806 7.47209 7.48737 7.50632 7.55382 7.55506 7.79921 8.15969 8.17915 14.47062 14.47527 14.47873 14.48975 14.49156 14.49860 14.49959 14.50204 14.50758 14.51301 14.51783 14.52022 14.52802 14.53674 14.54451 14.55135 14.56204 14.56639 14.57558 14.57637 14.59063 14.59435 14.60434 14.63114 14.63799 14.65591 14.66651 14.76257 14.76973 14.77717 14.80122 14.81234 14.81397 14.82353 14.82518 14.88303 15.09437 15.17570 15.19297 15.19823 15.20365 15.20664 15.21997 15.22176 15.23657 16.10625 19.45687 19.47569 19.48334 19.48960 19.49959 19.51036 19.54350 19.55502 19.57864 19.59023 19.63250 19.68219 19.71054 19.74751 19.77865 50.12332 50.13562 50.15765 50.16650 50.17328 50.17999 50.18978 50.21447 50.28368 67.11088 67.18873 67.19507 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 1.285373 -0.484614 -0.547881 -0.498805 -0.941319 0.251417 0.383864 0.385214 0.358641 -0.719930 0.232893 -0.570505 0.281643 0.490845 0.271267 -0.833373 0.483193 -0.811006 0.398534 -0.659584 0.281890 -0.662360 0.299793 0.338609 -0.677350 0.319542 0.344843 -0.750856 0.351358 0.398664 -1.00000 -0.1725 -3.0634 -2.5468 3.9875 -130.8534 -104.8387 -93.7552 6.2663 -2.0115 5.0598 -21.0376 4.9770 16.0606 6.2663 -2.0115 5.0598 -42.5043 -46.3499 -29.8603 -21.0917 26.8528 0.1477 -4.7059 -23.8759 -5.5611 2.5136 -3138.9956 -1487.1593 -790.8216 -49.5775 18.1830 148.0152 1.0007 -22.6498 68.9337 -726.9763 -545.5144 -413.4976 1.5596 -14.9005 20.7886 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-166 LAMSABHI 01-Aug-2023 0 Single Point acidity/ CONF129 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5519 RMSD=3.047e-09 Dipole=0.0380505,-0.582749,-1.4560446 Quadrupole=-14.4528123,2.1105171,12.3422952,-5.2556027,5.2942139,0.2511386 PG=C01 [X(B1F3H17O9)] 0 -1.7412693595 -1.696289303 0.0114401472 0 -2.2800818743 -0.6041071866 -0.7280029625 0 -1.6758292439 -1.3246871773 1.3753754151 0 -2.5434846712 -2.8359951578 -0.1467832403 0 -0.3824772724 -1.9760288217 -0.5029876574 0 -0.3139142444 -2.9114052323 -0.7124759328 0 0.6143693488 1.3819471248 2.0579358452 0 0.4546965768 1.3836828108 -1.4625703238 0 3.424022949 0.6269802514 -1.1864297816 0 0.5081205142 -0.2596878191 -2.3673744908 0 -0.1194108125 -0.2422140365 -3.0956559991 0 3.3132692662 2.376781874 -0.4306000761 0 2.9990889701 2.1776155976 0.4670900793 0 0.132416267 -0.9036637765 -1.7127519917 0 2.4865708039 2.6444569374 -0.8659819188 0 0.4734395129 2.1859493701 -0.907913971 0 0.7619820563 1.8610841735 -0.022666002 0 1.4477561206 1.3561029359 1.5376505589 0 1.6610190046 0.3997464259 1.4318805091 0 3.2671541361 -0.290156846 -1.4867018086 0 2.4533326396 -0.2456197543 -2.0131374586 0 -2.1989678884 2.1392126939 0.0567171774 0 -2.4037940494 1.2361641763 -0.233260558 0 -1.3430002214 2.327651879 -0.3745115722 0 -1.1460000599 1.2474900467 2.5208748137 0 -1.3368898506 0.3134263345 2.342611804 0 -1.597825424 1.7014942471 1.7794767449 0 2.0244466599 -1.2455017917 0.875766399 0 2.5529092235 -1.0551698642 0.0743988999 0 1.1652275997 -1.5559574331 0.5377256223