Gaussian 16 GINC-CIBELES2-005 LAMSABHI Optimization 9Agua-BF3 CONF83 gas EM64L-G16RevC.01 29-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 61 61 394 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(BF3H18O9)] C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 211.8008096 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1065,-1.4894,-1.1421;1.277,-1.5353,-1.0817;-.4979,-.1797,-1.5752;-.6419,-2.4193,-1.9834;-.6386,-1.7285,.2402;-1.6613,-1.7652,.3039;-.2738,-1.1505,1.0257;-2.6067,1.4178,.4867;1.1578,2.3589,-2.5597;2.7689,1.1049,-1.055;.0747,-.2959,2.1529;-.5402,.4619,2.1671;-3.1599,-1.591,.3767;-3.6118,-2.0851,-.3111;.9692,.098,2.1165;-3.2878,-.629,.1717;1.1668,1.9902,-1.6742;.5692,1.2225,-1.6907;-3.1018,.9888,-.2376;-2.4759,.9398,-.9652;3.3081,.5047,-.515;2.9508,-.3671,-.7191;2.4133,1.1261,1.8642;3.1084,1.1368,2.5248;2.8342,.8601,1.0008;.7034,3.1804,.9136;1.3935,2.6545,1.3529;.8229,2.9904,-.0295;-1.4649,2.0046,1.7659;-1.8522,2.5084,2.4848;-.6894,2.535,1.4256; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212016/Gau-10006.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212016/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF83/ #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 9Agua-BF3 CONF83 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 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -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 -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 3 5 5 6 7 8 8 9 10 10 11 11 12 13 13 15 16 17 17 19 21 21 23 23 23 26 26 26 29 29 2 3 4 5 18 6 7 13 11 19 29 17 17 21 12 15 29 14 16 23 19 18 28 20 22 25 24 25 27 27 28 31 30 31 1.3856 1.4339 1.3635 1.5003 1.7659 1.0253 1.0412 1.5105 1.4568 0.9766 1.8124 0.9592 1.9323 0.9708 0.976 0.9782 1.8429 0.96 0.9919 1.7905 1.6791 0.973 1.9554 0.961 0.9641 1.6274 0.9591 0.9967 1.9072 0.9725 0.9694 1.6181 0.9594 0.9993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A47 2 2 2 3 3 4 1 1 1 6 17 7 7 12 11 6 6 14 9 9 9 10 10 18 8 8 16 10 10 22 15 15 15 24 24 25 27 27 28 23 17 8 8 8 12 12 30 1 1 1 1 1 1 3 5 5 5 10 11 11 11 12 13 13 13 17 17 17 17 17 17 19 19 19 21 21 21 23 23 23 23 23 23 26 26 26 27 28 29 29 29 29 29 29 3 4 5 4 5 5 18 6 7 7 21 12 15 15 29 14 16 16 10 18 28 18 28 28 16 20 20 22 25 25 24 25 27 25 27 27 28 31 31 26 26 12 30 31 30 31 31 108.4158 113.3531 107.9817 109.227 109.0877 108.6996 125.4576 114.6236 118.8382 108.8086 157.2126 108.424 115.2322 105.3029 164.3637 111.9106 103.2866 106.878 118.6677 106.3736 125.319 98.812 96.3511 108.0468 107.3764 104.6943 101.9814 103.6167 102.7882 106.6645 119.5984 108.0258 93.824 107.0711 124.2829 101.9757 104.2424 104.6046 109.6177 159.0481 160.0787 101.4606 116.398 114.8589 118.6209 97.412 106.8447 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 5 5 19 11 13 3 21 26 5 5 19 11 13 3 21 26 6 7 8 15 16 18 25 31 6 7 8 15 16 18 25 31 13 11 29 23 19 17 23 29 13 11 29 23 19 17 23 29 12 8 1 2 1 12 1 1 12 8 1 2 1 12 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 173.8964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.5893 170.1228 179.702 166.6059 175.3727 174.2267 173.7828 173.4943 176.0034 180.5834 166.8998 183.9164 178.7955 187.119 173.3124 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 2 4 5 2 2 3 3 4 4 1 1 1 1 1 6 6 1 1 7 7 7 7 7 12 12 12 6 6 14 14 16 16 16 20 20 20 21 21 21 17 17 7 15 11 11 11 9 10 18 10 10 10 22 22 22 15 24 25 28 31 27 31 27 27 27 28 28 28 1 1 1 1 1 1 1 1 1 3 3 3 5 5 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 19 19 19 19 19 19 10 10 10 10 10 11 11 12 12 12 17 17 17 21 21 21 21 21 21 23 23 23 26 26 26 26 26 26 26 26 26 26 3 3 3 5 5 5 5 5 5 17 17 17 11 11 11 11 13 13 13 13 23 23 23 23 23 23 19 19 19 19 29 29 29 29 29 29 17 17 17 21 21 12 12 29 29 29 28 28 28 23 23 23 23 23 23 27 27 27 27 27 28 28 29 29 29 29 29 29 18 18 18 6 7 6 7 6 7 9 10 28 12 15 12 15 14 16 14 16 24 25 27 24 25 27 8 20 8 20 12 30 31 12 30 31 9 18 28 22 25 29 29 8 30 31 26 26 26 15 24 27 15 24 27 26 26 26 23 23 17 17 8 12 30 8 12 30 -11.4143 -135.3732 105.9422 -176.9308 51.9796 65.4385 -65.6511 -53.5751 175.3353 124.8618 0.8731 -97.878 87.9675 -29.5064 -43.5325 -161.0064 47.3188 -66.1254 179.467 66.0228 -129.3301 -3.4861 98.8949 116.0411 -118.1148 -15.7339 -62.8974 44.8564 -178.24 -70.4862 29.0118 -100.8707 131.0374 -76.2546 153.8628 25.7709 -157.5246 -43.3273 66.1044 61.8015 -49.148 -66.5581 57.2894 77.7227 -153.4165 -39.5951 179.2608 -48.6385 52.8037 86.39 -141.6262 -9.6975 -21.0055 110.9783 -117.093 -43.1284 -173.2694 66.214 -56.3762 58.7171 40.0665 -71.4424 -124.8865 -21.205 100.2457 -15.1736 88.5079 -150.0414 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 407 A 394 A 612 407 1093.2434622888 31 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= 394 RedAO= T EigKep= 1.49D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 22 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00118 0.00240 0.00340 0.00441 0.00557 0.00606 0.00663 0.00946 0.00964 0.01220 0.01337 0.01431 0.01588 0.01748 0.02246 0.02410 0.02541 0.02781 0.02946 0.03415 0.03562 0.03679 0.03849 0.04130 0.04282 0.04412 0.04633 0.04735 0.04985 0.05159 0.05441 0.05504 0.05740 0.05936 0.05964 0.06197 0.06517 0.07086 0.07204 0.07360 0.07552 0.07784 0.08001 0.08377 0.08580 0.08849 0.09081 0.09230 0.09727 0.10023 0.10336 0.10599 0.10885 0.11091 0.11508 0.11739 0.12697 0.13116 0.14036 0.15114 0.16250 0.18561 0.19398 0.20273 0.27859 0.30087 0.36887 0.41405 0.42779 0.44459 0.45530 0.45955 0.46598 0.47980 0.50159 0.50175 0.51170 0.52140 0.52175 0.52806 0.54501 0.55269 0.55483 0.55633 0.55663 0.55691 0.61170 -1.63605283e-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 A61 A62 A63 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 2.63376 2.74602 2.58592 2.83821 3.31573 1.92162 1.95288 2.94483 2.82231 1.84510 3.51607 1.81874 3.65305 1.83854 1.84800 1.85012 3.48230 1.81835 1.87278 3.42980 3.24627 1.84522 3.61691 1.82902 1.83268 3.13144 1.81800 1.88482 3.58390 1.84239 1.83913 3.14942 1.81840 1.88392 1.88388 1.99593 1.88824 1.91234 1.88596 1.89461 2.26713 1.97769 2.03223 1.90028 2.71076 1.94179 2.03680 1.84635 2.87616 2.04603 1.76395 1.87552 2.16167 1.86510 2.18655 1.70097 1.64911 1.82377 1.97232 1.81546 1.77251 1.81067 1.85410 1.91612 2.14578 1.86489 1.57001 1.87529 2.19990 1.75134 1.82681 1.87442 1.98781 2.80213 2.83474 1.66983 2.07655 1.98791 2.15383 1.67014 1.86876 2.98811 3.06864 2.89881 3.07606 2.82826 2.89245 2.99596 2.99201 3.02223 3.09051 3.13794 2.93797 3.25923 3.05175 3.30235 2.99458 0.08899 -2.09461 2.12726 -2.93226 1.12690 1.31548 -0.90854 -0.75715 -2.98117 2.00660 -0.26222 -1.91682 1.41892 -0.70010 -0.81379 -2.93280 0.94612 -1.05809 -3.12016 1.15882 -2.20030 0.01568 1.75507 2.00096 -2.06625 -0.32686 -1.25997 0.61603 2.93745 -1.46973 0.62677 -1.69341 2.31656 -1.20398 2.75903 0.48582 -2.72602 -0.69952 1.13790 1.02732 -0.99258 -1.17590 1.05223 1.33860 -2.66789 -0.66458 3.03282 -0.84644 0.87975 1.57097 -2.33927 -0.01590 -0.33876 2.03418 -1.92563 -0.72469 -3.03242 1.14506 -1.07114 1.04739 0.78669 -1.25532 -2.07151 -0.40623 1.78516 -0.10190 1.56338 -2.52841 0.00004 -0.00000 -0.00005 -0.00005 0.00003 -0.00002 -0.00002 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00002 -0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00000 -0.00002 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00002 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00002 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 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1.97777 2.03216 1.89999 2.71016 1.94175 2.03678 1.84634 2.87606 2.04599 1.76430 1.87559 2.16205 1.86510 2.18605 1.70113 1.64912 1.82384 1.97225 1.81538 1.77215 1.81067 1.85426 1.91606 2.14573 1.86495 1.57003 1.87527 2.19994 1.75132 1.82679 1.87429 1.98742 2.80199 2.83505 1.66983 2.07651 1.98810 2.15364 1.67044 1.86859 2.98811 3.06847 2.89869 3.07598 2.82823 2.89232 2.99592 2.99225 3.02208 3.09061 3.13801 2.93823 3.25923 3.05149 3.30232 2.99444 0.08948 -2.09404 2.12771 -2.93245 1.12712 1.31530 -0.90831 -0.75739 -2.98101 2.00689 -0.26246 -1.91708 1.41851 -0.70039 -0.81390 -2.93280 0.94693 -1.05757 -3.11966 1.15903 -2.19987 0.01600 1.75540 2.00137 -2.06594 -0.32654 -1.25983 0.61591 2.93745 -1.47000 0.62630 -1.69359 2.31642 -1.20396 2.75933 0.48616 -2.72635 -0.69954 1.13797 1.02730 -0.99259 -1.17740 1.05068 1.34034 -2.66632 -0.66308 3.03187 -0.84725 0.87912 1.57117 -2.33914 -0.01572 -0.33860 2.03427 -1.92549 -0.72514 -3.03283 1.14467 -1.07048 1.04753 0.78719 -1.25446 -2.07170 -0.40627 1.78499 -0.10233 1.56310 -2.52882 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000010 0.001118 0.000326 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.177944e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 3 5 5 6 7 8 8 9 10 10 11 11 12 13 13 15 16 17 17 19 21 21 23 23 23 26 26 26 29 29 2 3 4 5 18 6 7 13 11 19 29 17 17 21 12 15 29 14 16 23 19 18 28 20 22 25 24 25 27 27 28 31 30 31 1.3937 1.4531 1.3684 1.5019 1.7546 1.0169 1.0334 1.5583 1.4935 0.9764 1.8606 0.9624 1.9331 0.9729 0.9779 0.979 1.8428 0.9622 0.991 1.815 1.7179 0.9764 1.914 0.9679 0.9698 1.6571 0.962 0.9974 1.8965 0.9749 0.9732 1.6666 0.9623 0.9969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 2 2 2 3 3 4 1 1 1 6 17 7 7 12 11 6 6 14 9 9 9 10 10 18 8 8 16 10 10 22 15 15 15 24 24 25 27 27 28 23 17 8 8 8 12 12 30 1 1 1 1 1 1 3 5 5 5 10 11 11 11 12 13 13 13 17 17 17 17 17 17 19 19 19 21 21 21 23 23 23 23 23 23 26 26 26 27 28 29 29 29 29 29 29 3 4 5 4 5 5 18 6 7 7 21 12 15 15 29 14 16 16 10 18 28 18 28 28 16 20 20 22 25 25 24 25 27 25 27 27 28 31 31 26 26 12 30 31 30 31 31 107.9383 114.3581 108.1883 109.5692 108.0576 108.553 129.8968 113.3135 116.4385 108.8778 155.3152 111.2562 116.7 105.7881 164.7916 117.2286 101.0667 107.4592 123.8546 106.8622 125.2801 97.4584 94.487 104.4945 113.0053 104.018 101.5572 103.7439 106.2321 109.7858 122.9444 106.8504 89.955 107.4463 126.0451 100.3444 104.6684 107.3961 113.893 160.55 162.4187 95.674 118.9773 113.899 123.4051 95.6919 107.0723 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 5 5 19 11 13 3 21 26 5 5 19 11 13 3 21 6 7 8 15 16 18 25 31 6 7 8 15 16 18 25 13 11 29 23 19 17 23 29 13 11 29 23 19 17 23 12 8 1 2 1 12 1 1 12 8 1 2 1 12 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 171.2062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 175.8201 166.0897 176.2454 162.0475 165.7254 171.6559 171.4297 173.1613 177.0729 179.7909 168.3334 186.7401 174.8521 189.2105 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 2 4 5 2 2 3 3 4 4 1 1 1 1 1 6 6 1 1 7 7 7 7 7 12 12 12 6 6 14 14 16 16 16 20 20 20 21 21 21 17 17 7 15 11 11 11 9 10 18 10 10 10 22 22 22 15 24 25 28 31 27 31 27 27 27 28 28 1 1 1 1 1 1 1 1 1 3 3 3 5 5 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 19 19 19 19 19 19 10 10 10 10 10 11 11 12 12 12 17 17 17 21 21 21 21 21 21 23 23 23 26 26 26 26 26 26 26 26 26 3 3 3 5 5 5 5 5 5 17 17 17 11 11 11 11 13 13 13 13 23 23 23 23 23 23 19 19 19 19 29 29 29 29 29 29 17 17 17 21 21 12 12 29 29 29 28 28 28 23 23 23 23 23 23 27 27 27 27 27 28 28 29 29 29 29 29 18 18 18 6 7 6 7 6 7 9 10 28 12 15 12 15 14 16 14 16 24 25 27 24 25 27 8 20 8 20 12 30 31 12 30 31 9 18 28 22 25 29 29 8 30 31 26 26 26 15 24 27 15 24 27 26 26 26 23 23 17 17 8 12 30 8 12 5.0989 -120.0124 121.8832 -168.0062 64.5667 75.3717 -52.0555 -43.3814 -170.8085 114.9696 -15.0239 -109.8258 81.2979 -40.1126 -46.6265 -168.0369 54.2086 -60.6241 -178.7718 66.3955 -126.0681 0.8984 100.5578 114.6464 -118.3871 -18.7277 -72.1911 35.2958 168.3037 -84.2093 35.9111 -97.0253 132.7293 -68.983 158.0806 27.8352 -156.1892 -40.0794 65.1968 58.8612 -56.8706 -67.3744 60.2881 76.6962 -152.8588 -38.0778 173.7675 -48.4975 50.4061 90.0099 -134.0306 -0.9112 -19.4096 116.55 -110.3306 -41.5218 -173.7449 65.6069 -61.3718 60.011 45.0742 -71.9245 -118.6889 -23.2755 102.2824 -5.8385 89.5749 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0335410740 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1065,-1.4895,-1.1421;1.277,-1.5353,-1.0817;-.4979,-.1797,-1.5751;-.6419,-2.4193,-1.9834;-.6386,-1.7285,.2402;-1.6613,-1.7652,.3039;-.2738,-1.1505,1.0257;-2.6067,1.4178,.4867;1.1578,2.3589,-2.5597;2.7689,1.1049,-1.055;.0747,-.2959,2.1529;-.5402,.4619,2.1671;-3.1599,-1.591,.3768;-3.6118,-2.0851,-.3111;.9692,.098,2.1165;-3.2878,-.629,.1717;1.1668,1.9902,-1.6742;.5692,1.2225,-1.6907;-3.1018,.9887,-.2376;-2.4759,.9398,-.9652;3.3081,.5047,-.515;2.9508,-.3672,-.7191;2.4133,1.1261,1.8642;3.1084,1.1368,2.5248;2.8342,.8601,1.0008;.7034,3.1804,.9136;1.3935,2.6545,1.3529;.8229,2.9904,-.0295;-1.4649,2.0046,1.7659;-1.8522,2.5084,2.4848;-.6894,2.535,1.4256; 0.000000 1.385628 0.000000 1.433949 2.287259 0.000000 1.363490 2.297147 2.281017 0.000000 1.500318 2.335482 2.390445 2.328469 0.000000 2.141060 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AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2295,-1.4905,-.006;.2401,-2.3865,-.4067;.6853,-.6724,1.0646;2.3901,-2.0817,.4136;1.5442,-.5899,-1.1661;2.3848,-.0347,-1.028;.7825,.0306,-1.4867;1.176,2.4078,.9504;-1.8689,-1.0012,3.0541;-2.4976,-1.7686,.6558;-.2439,1.0295,-1.9101;-.2317,1.8175,-1.3311;3.4968,.9904,-.6525;4.3383,.6358,-.3493;-1.1741,.7247,-1.9258;3.076,1.4548,.1153;-1.8042,-.7316,2.1325;-.8599,-.7798,1.8889;1.9254,1.8968,1.3119;1.5379,1.0383,1.5348;-2.5514,-2.0616,-.2704;-1.6626,-2.4022,-.4563;-2.8792,.2127,-1.5725;-3.57,.1968,-2.2419;-2.83,-.6993,-1.1718;-2.5655,1.6918,.825;-2.8714,1.2757,-.0019;-2.3956,.9467,1.4276;-.3707,2.982,.0903;-.5241,3.9265,-.0117;-1.2084,2.5876,.4597; 0.5417231 0.4151079 0.3265748 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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 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= 394 RedAO= T EigKep= 1.48D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 -1.17989402e+00 1.12156359e+00 4.60816874e-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 31 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 -0.001320236 -0.003084466 0.002244589 0.009810307 0.002117495 0.002404443 -0.002792668 0.009886851 0.000997813 -0.004614872 -0.005136420 -0.003760791 -0.001256002 -0.000348101 0.002745963 0.004076630 0.000000552 -0.001087340 -0.000912373 -0.002213087 -0.003998226 0.001439488 0.001832707 0.001161254 -0.000248550 0.001461130 -0.003187898 -0.001623994 0.001879930 -0.002321888 0.000216037 -0.000402344 0.001495045 -0.001176338 0.001820705 0.000215522 -0.000551308 -0.000659628 0.001654529 -0.002390241 -0.001870552 -0.001403290 0.001376798 0.001104581 0.000622241 -0.001290512 0.000391937 -0.000585202 0.002818969 0.001742527 0.004418725 -0.003070140 -0.003870851 -0.001106735 -0.002804789 -0.000997203 0.001376802 0.003586088 -0.000284928 -0.003742105 0.001350213 0.001009362 0.001558779 -0.002037865 -0.004769843 -0.001944407 -0.003185108 0.001125987 0.000694395 0.002443783 0.000255003 0.002351449 0.002004821 -0.000208037 -0.000773066 -0.001148497 0.000991000 0.000814322 0.002585626 -0.001464561 0.001039510 0.001171849 -0.000469349 -0.003827403 -0.000820267 -0.003296672 -0.000560133 -0.001642596 0.001968174 0.002250705 0.000005749 0.001488104 0.000252397 0.009886851 0.002563073 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99848788298 -1012.99848896586 -0.000001082877 -1012.99848895742 0.000000008435 -1012.99848898549 -0.000000028073 -1012.99848898576 -0.000000000265 -1012.99848898579 -0.000000000034 -1012.99848899 6 1.009879493832e+03 -4.597800934594e+03 1.476856978515e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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) PT17956.500S Thu Sep 29 20:36:37 2022 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 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.957351 -0.418906 -0.441770 -0.331930 -0.895722 0.530491 0.564387 0.361124 0.302739 0.322862 -0.701292 0.353401 -0.684477 0.280103 0.402097 0.394662 -0.682442 0.315806 -0.547077 0.244306 -0.574321 0.305897 -0.789027 0.309942 0.420420 -0.611961 0.322622 0.340430 -0.797878 0.299364 0.448799 -0.00000 -24.66864 -24.65754 -24.64575 -19.17506 -19.16817 -19.15336 -19.15291 -19.14717 -19.14062 -19.13795 -19.13443 -19.13076 -6.87827 -1.21598 -1.17452 -1.16884 -1.07701 -1.05814 -1.04831 -1.04333 -1.03818 -1.02671 -1.02481 -1.01834 -1.01568 -0.60719 -0.59737 -0.58369 -0.57115 -0.56785 -0.56274 -0.55548 -0.54920 -0.54694 -0.54581 -0.53388 -0.52027 -0.50476 -0.46508 -0.45970 -0.44228 -0.43988 -0.43273 -0.43074 -0.41873 -0.41521 -0.40940 -0.40491 -0.39565 -0.39234 -0.38518 -0.37955 -0.37706 -0.36126 -0.35138 -0.35024 -0.34601 -0.34117 -0.33587 -0.33252 -0.32740 -0.02249 0.00418 0.00922 0.01962 0.04067 0.05334 0.06238 0.07088 0.07275 0.08698 0.09746 0.10100 0.11032 0.11548 0.12009 0.12564 0.13508 0.13889 0.14785 0.14978 0.15819 0.16375 0.16690 0.17528 0.18020 0.18353 0.19476 0.19592 0.20131 0.20274 0.20777 0.21410 0.21536 0.22277 0.22685 0.23399 0.23565 0.23764 0.24565 0.24954 0.25095 0.25466 0.25919 0.26259 0.26819 0.27121 0.27851 0.28388 0.28956 0.29284 0.29650 0.29896 0.30667 0.31276 0.31840 0.32789 0.33461 0.34355 0.35358 0.37299 0.38062 0.38768 0.39475 0.41567 0.42224 0.42990 0.43918 0.45129 0.46216 0.47497 0.48564 0.49643 0.50475 0.50811 0.51586 0.51992 0.52999 0.53313 0.54859 0.55439 0.55868 0.57761 0.57808 0.58207 0.59189 0.60041 0.60545 0.61733 0.62493 0.63643 0.64581 0.65529 0.67389 0.68589 0.70935 0.77859 0.91609 0.92462 0.93203 0.94328 0.95146 0.95858 0.97254 0.98676 0.99138 0.99548 1.00669 1.01259 1.02523 1.03239 1.03529 1.04255 1.04862 1.05243 1.05595 1.06092 1.06727 1.07587 1.08645 1.10421 1.10898 1.11412 1.12016 1.15350 1.18264 1.22930 1.23691 1.24193 1.26416 1.26964 1.27593 1.28389 1.30857 1.31154 1.31721 1.32015 1.32750 1.34150 1.34688 1.36450 1.37722 1.38220 1.39042 1.39419 1.39777 1.41864 1.42045 1.43354 1.44504 1.44928 1.45498 1.46405 1.47517 1.48890 1.50309 1.50822 1.51231 1.52350 1.53071 1.55296 1.56029 1.57361 1.58315 1.58407 1.60868 1.61885 1.64905 1.65376 1.67222 1.68894 1.70170 1.71323 1.72365 1.74980 1.75749 1.76889 1.77790 1.79607 1.83041 1.83920 1.86587 1.98328 1.99810 2.00616 2.01636 2.02407 2.03651 2.06679 2.08420 2.14864 2.17188 2.19383 2.20194 2.22355 2.23520 2.27016 2.27743 2.30428 2.31077 2.32870 2.33755 2.36442 2.37440 2.38776 2.41584 2.42508 2.49133 2.51147 2.52295 2.58922 2.60700 2.61485 2.62186 2.63609 2.68432 2.69632 2.71076 2.71443 2.76255 2.79614 2.82425 2.83783 2.86264 2.88586 3.04755 3.05751 3.06181 3.09555 3.10016 3.11027 3.11959 3.12064 3.12431 3.13182 3.13292 3.15625 3.17320 3.18041 3.19184 3.20262 3.24936 3.27749 3.28685 3.29202 3.30024 3.31713 3.32535 3.33773 3.34929 3.35432 3.44402 3.64714 3.64797 3.66527 3.68750 3.70619 3.71896 3.73284 3.74706 3.78100 3.79214 3.80015 3.80511 3.81506 3.82225 3.83456 3.86423 3.87090 3.88279 3.88587 3.89901 3.91015 3.91839 3.92189 3.92867 3.93759 3.94656 3.98211 4.07190 4.24027 4.25036 4.38587 4.64345 4.66517 4.97424 4.98422 4.98782 4.99577 5.00618 5.00785 5.00951 5.05332 5.08138 5.32325 5.36365 5.37793 5.39354 5.40912 5.44139 5.46125 5.46708 5.54051 5.62905 5.63455 5.64484 5.64976 5.65171 5.65928 5.69544 5.73010 5.78404 6.32227 6.33172 6.38679 6.41096 6.42685 6.47144 6.56413 6.63866 6.68480 14.56025 49.85803 49.87864 49.88666 49.90387 49.91078 49.91432 49.93464 49.93587 49.95733 66.82662 66.84099 66.84428 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 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.934760 -0.398636 -0.451503 -0.320259 -0.822915 0.508757 0.536109 0.359187 0.309048 0.321603 -0.696169 0.349369 -0.663436 0.280518 0.397780 0.375437 -0.678874 0.307891 -0.559499 0.245065 -0.590024 0.309949 -0.779381 0.314566 0.410264 -0.641499 0.330951 0.355929 -0.778707 0.305972 0.427749 -0.00000 -9.69613399e-01 9.72878361e-01 3.87331251e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4645 2.4728 0.9845 3.6274 -76.1502 -85.2749 -75.6725 1.0594 2.4347 -5.3621 2.8823 -6.2424 3.3601 1.0594 2.4347 -5.3621 34.0191 61.2224 34.0838 -14.0327 0.7799 -24.0073 -43.5742 -27.3216 -2.7249 14.2396 -1753.0803 -1216.0159 -628.4556 -3.5329 116.6779 -48.1825 -36.3514 -8.8032 -42.8720 -707.9830 -401.5260 -373.1028 -32.3124 -9.5990 2.9678 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.998489 9.036E-9 2.099E-5 0.1370726,-4.1447327,4.0076602,3.4036297,2.1198991,-1.8077738 C01[X(B1F3H18O9)] 0.0915306 1.3428616 0.4743552 -0.000086895 -0.000048785 0.000028106 0.000035864 -0.000002595 -0.000006686 -0.000027398 -0.000023511 0.000009169 0.000040381 0.000031900 0.000023855 0.000016935 0.000022215 -0.000065258 0.000020488 0.000008867 0.000036959 -0.000012900 -0.000017749 -0.000013143 -0.000010238 -0.000015372 0.000014230 -0.000010684 0.000006035 0.000009494 0.000026400 0.000004704 -0.000015219 0.000005371 0.000022324 0.000018730 -0.000019978 -0.000013089 -0.000006225 0.000005334 0.000004842 -0.000020749 -0.000004996 0.000009316 0.000013668 -0.000000462 -0.000002739 -0.000010272 0.000002842 -0.000035374 0.000004571 -0.000008075 -0.000020367 0.000001558 0.000032312 0.000037631 -0.000000834 0.000010292 0.000037281 -0.000018367 -0.000004237 -0.000015894 0.000010250 -0.000025299 -0.000009244 -0.000015228 0.000005320 0.000009963 0.000009033 0.000027571 0.000001492 -0.000014183 -0.000006465 -0.000001023 -0.000006559 -0.000019100 -0.000007009 0.000022794 0.000003590 0.000001777 -0.000008720 -0.000019754 0.000027642 0.000014065 0.000002911 -0.000016339 -0.000004142 0.000027111 0.000004095 -0.000019264 0.000000777 -0.000005975 -0.000000393 -0.000007016 0.000004981 0.000008760 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1341,-1.3876,-1.1362;1.2528,-1.5231,-1.1629;-.4517,.011,-1.3699;-.7949,-2.1661,-2.0472;-.6142,-1.7504,.2399;-1.6228,-1.8666,.2966;-.3044,-1.1371,1.0118;-2.5925,1.3543,.4615;1.2287,2.5112,-2.601;2.755,1.0732,-1.0717;.0166,-.2158,2.1426;-.5935,.5482,2.1615;-3.1735,-1.7477,.3955;-3.6953,-2.2719,-.22;.919,.1634,2.1585;-3.3065,-.794,.1609;1.2498,2.0875,-1.7372;.6055,1.3543,-1.7655;-2.9665,.8326,-.2743;-2.2226,.7191,-.883;3.1958,.4066,-.5169;2.7501,-.4215,-.7536;2.4516,1.1057,1.9189;3.1622,1.1225,2.5671;2.8439,.8042,1.0528;.7567,3.1254,.8785;1.44,2.5991,1.333;.9084,2.961,-.0687;-1.5133,2.0991,1.7815;-1.9174,2.6541,2.4558;-.7258,2.5966,1.4263; Gaussian 16 GINC-CIBELES2-005 LAMSABHI Optimization 9Agua-BF3 CONF83 gas EM64L-G16RevC.01 87 C1[X(BF3H18O9)] 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1341,-1.3876,-1.1362;1.2528,-1.5231,-1.1629;-.4517,.011,-1.3699;-.7949,-2.1661,-2.0472;-.6142,-1.7504,.2399;-1.6228,-1.8666,.2966;-.3044,-1.1371,1.0118;-2.5925,1.3543,.4615;1.2287,2.5112,-2.601;2.755,1.0732,-1.0717;.0166,-.2158,2.1426;-.5935,.5482,2.1615;-3.1735,-1.7477,.3955;-3.6953,-2.2719,-.22;.919,.1634,2.1585;-3.3065,-.794,.1609;1.2498,2.0875,-1.7372;.6055,1.3543,-1.7655;-2.9665,.8326,-.2743;-2.2226,.7191,-.883;3.1958,.4066,-.5169;2.7501,-.4215,-.7536;2.4516,1.1057,1.9189;3.1622,1.1225,2.5671;2.8439,.8042,1.0528;.7567,3.1254,.8785;1.44,2.5991,1.333;.9084,2.961,-.0687;-1.5133,2.0991,1.7815;-1.9174,2.6541,2.4558;-.7258,2.5966,1.4263; Optimization 9Agua-BF3 CONF83 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 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF83/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 3 5 5 6 7 8 8 9 10 10 11 11 12 13 13 15 16 17 17 19 21 21 23 23 23 26 26 26 29 29 2 3 4 5 18 6 7 13 11 19 29 17 17 21 12 15 29 14 16 23 19 18 28 20 22 25 24 25 27 27 28 31 30 31 1.3937 1.4531 1.3684 1.5019 1.7546 1.0169 1.0334 1.5583 1.4935 0.9764 1.8606 0.9624 1.9331 0.9729 0.9779 0.979 1.8428 0.9622 0.991 1.815 1.7179 0.9764 1.914 0.9679 0.9698 1.6571 0.962 0.9974 1.8965 0.9749 0.9732 1.6666 0.9623 0.9969 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A47 2 2 2 3 3 4 1 1 1 6 17 7 7 12 11 6 6 14 9 9 9 10 10 18 8 8 16 10 10 22 15 15 15 24 24 25 27 27 28 23 17 8 8 8 12 12 30 1 1 1 1 1 1 3 5 5 5 10 11 11 11 12 13 13 13 17 17 17 17 17 17 19 19 19 21 21 21 23 23 23 23 23 23 26 26 26 27 28 29 29 29 29 29 29 3 4 5 4 5 5 18 6 7 7 21 12 15 15 29 14 16 16 10 18 28 18 28 28 16 20 20 22 25 25 24 25 27 25 27 27 28 31 31 26 26 12 30 31 30 31 31 107.9383 114.3581 108.1883 109.5692 108.0576 108.553 129.8968 113.3135 116.4385 108.8778 155.3152 111.2562 116.7 105.7881 164.7916 117.2286 101.0667 107.4592 123.8546 106.8622 125.2801 97.4584 94.487 104.4945 113.0053 104.018 101.5572 103.7439 106.2321 109.7858 122.9444 106.8504 89.955 107.4463 126.0451 100.3444 104.6684 107.3961 113.893 160.55 162.4187 95.674 118.9773 113.899 123.4051 95.6919 107.0723 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 5 5 19 11 13 3 21 26 5 5 19 11 13 3 21 26 6 7 8 15 16 18 25 31 6 7 8 15 16 18 25 31 13 11 29 23 19 17 23 29 13 11 29 23 19 17 23 29 12 8 1 2 1 12 1 1 12 8 1 2 1 12 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 171.2062 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.8201 166.0897 176.2454 162.0475 165.7254 171.6559 171.4297 173.1613 177.0729 179.7909 168.3334 186.7401 174.8521 189.2105 171.5767 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 2 4 5 2 2 3 3 4 4 1 1 1 1 1 6 6 1 1 7 7 7 7 7 12 12 12 6 6 14 14 16 16 16 20 20 20 21 21 21 17 17 7 15 11 11 11 9 10 18 10 10 10 22 22 22 15 24 25 28 31 27 31 27 27 27 28 28 28 1 1 1 1 1 1 1 1 1 3 3 3 5 5 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 19 19 19 19 19 19 10 10 10 10 10 11 11 12 12 12 17 17 17 21 21 21 21 21 21 23 23 23 26 26 26 26 26 26 26 26 26 26 3 3 3 5 5 5 5 5 5 17 17 17 11 11 11 11 13 13 13 13 23 23 23 23 23 23 19 19 19 19 29 29 29 29 29 29 17 17 17 21 21 12 12 29 29 29 28 28 28 23 23 23 23 23 23 27 27 27 27 27 28 28 29 29 29 29 29 29 18 18 18 6 7 6 7 6 7 9 10 28 12 15 12 15 14 16 14 16 24 25 27 24 25 27 8 20 8 20 12 30 31 12 30 31 9 18 28 22 25 29 29 8 30 31 26 26 26 15 24 27 15 24 27 26 26 26 23 23 17 17 8 12 30 8 12 30 5.0989 -120.0124 121.8832 -168.0062 64.5667 75.3717 -52.0555 -43.3814 -170.8085 114.9696 -15.0239 -109.8258 81.2979 -40.1126 -46.6265 -168.0369 54.2086 -60.6241 -178.7718 66.3955 -126.0681 0.8984 100.5578 114.6464 -118.3871 -18.7277 -72.1911 35.2958 168.3037 -84.2093 35.9111 -97.0253 132.7293 -68.983 158.0806 27.8352 -156.1892 -40.0794 65.1968 58.8612 -56.8706 -67.3744 60.2881 76.6962 -152.8588 -38.0778 173.7675 -48.4975 50.4061 90.0099 -134.0306 -0.9112 -19.4096 116.55 -110.3306 -41.5218 -173.7449 65.6069 -61.3718 60.011 45.0742 -71.9245 -118.6889 -23.2755 102.2824 -5.8385 89.5749 -144.8672 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00035 0.00040 0.00069 0.00090 0.00140 0.00161 0.00212 0.00244 0.00251 0.00327 0.00362 0.00389 0.00406 0.00509 0.00573 0.00621 0.00656 0.00672 0.00737 0.00842 0.00912 0.00961 0.01002 0.01126 0.01176 0.01216 0.01301 0.01311 0.01366 0.01417 0.01467 0.01558 0.01607 0.01727 0.01749 0.01809 0.01883 0.02051 0.02087 0.02198 0.02378 0.02517 0.02658 0.02850 0.02978 0.03120 0.03321 0.03518 0.03875 0.04097 0.05014 0.05449 0.05631 0.05757 0.06130 0.06417 0.06649 0.07475 0.08217 0.09183 0.10332 0.12208 0.12643 0.15474 0.16570 0.23736 0.26429 0.30387 0.33316 0.36800 0.39430 0.39578 0.40500 0.41137 0.42792 0.45580 0.46102 0.47813 0.48214 0.48853 0.49608 0.50888 0.51415 0.53931 0.53941 0.53953 0.54017 Angle between quadratic step and forces= 73.95 degrees. 1 2 3 0.00135495 0.00000310 0.00000000 0.00000809 0.00000122 0.00000122 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 A61 A62 A63 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 2.63376 2.74602 2.58592 2.83821 3.31573 1.92162 1.95288 2.94483 2.82231 1.84510 3.51607 1.81874 3.65305 1.83854 1.84800 1.85012 3.48230 1.81835 1.87278 3.42980 3.24627 1.84522 3.61691 1.82902 1.83268 3.13144 1.81800 1.88482 3.58390 1.84239 1.83913 3.14942 1.81840 1.88392 1.88388 1.99593 1.88824 1.91234 1.88596 1.89461 2.26713 1.97769 2.03223 1.90028 2.71076 1.94179 2.03680 1.84635 2.87616 2.04603 1.76395 1.87552 2.16167 1.86510 2.18655 1.70097 1.64911 1.82377 1.97232 1.81546 1.77251 1.81067 1.85410 1.91612 2.14578 1.86489 1.57001 1.87529 2.19990 1.75134 1.82681 1.87442 1.98781 2.80213 2.83474 1.66983 2.07655 1.98791 2.15383 1.67014 1.86876 2.98811 3.06864 2.89881 3.07606 2.82826 2.89245 2.99596 2.99201 3.02223 3.09051 3.13794 2.93797 3.25923 3.05175 3.30235 2.99458 0.08899 -2.09461 2.12726 -2.93226 1.12690 1.31548 -0.90854 -0.75715 -2.98117 2.00660 -0.26222 -1.91682 1.41892 -0.70010 -0.81379 -2.93280 0.94612 -1.05809 -3.12016 1.15882 -2.20030 0.01568 1.75507 2.00096 -2.06625 -0.32686 -1.25997 0.61603 2.93745 -1.46973 0.62677 -1.69341 2.31656 -1.20398 2.75903 0.48582 -2.72602 -0.69952 1.13790 1.02732 -0.99258 -1.17590 1.05223 1.33860 -2.66789 -0.66458 3.03282 -0.84644 0.87975 1.57097 -2.33927 -0.01590 -0.33876 2.03418 -1.92563 -0.72469 -3.03242 1.14506 -1.07114 1.04739 0.78669 -1.25532 -2.07151 -0.40623 1.78516 -0.10190 1.56338 -2.52841 0.00004 -0.00000 -0.00005 -0.00005 0.00003 -0.00002 -0.00002 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00002 -0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00000 -0.00002 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00002 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00002 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 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0.00174 -0.00269 -0.00169 -0.00108 0.00111 0.00109 -0.00486 -0.00505 0.00505 0.00342 0.00377 -0.00488 -0.00342 -0.00313 0.00127 -0.00066 0.00085 0.00074 -0.00119 0.00032 -0.00451 -0.00403 -0.00505 0.00617 0.00465 0.00265 0.00372 -0.00151 -0.00185 -0.00224 -0.00246 -0.00280 -0.00319 2.63400 2.74602 2.58567 2.83798 3.31770 1.92146 1.95289 2.94524 2.82235 1.84507 3.51635 1.81873 3.65543 1.83842 1.84802 1.85014 3.48161 1.81831 1.87268 3.42969 3.24704 1.84511 3.61470 1.82903 1.83268 3.13200 1.81798 1.88471 3.58611 1.84229 1.83922 3.14926 1.81839 1.88393 1.88380 1.99579 1.88811 1.91244 1.88590 1.89491 2.26686 1.97801 2.03201 1.89984 2.70732 1.94171 2.03666 1.84639 2.87643 2.04758 1.76451 1.87561 2.16388 1.86500 2.18382 1.70107 1.64959 1.82428 1.97180 1.81545 1.77163 1.81085 1.85476 1.91583 2.14494 1.86429 1.57018 1.87515 2.20073 1.75205 1.82667 1.87408 1.98670 2.79957 2.83748 1.66920 2.07615 1.98915 2.15312 1.67094 1.86878 2.98763 3.06824 2.89864 3.07646 2.82816 2.89319 2.99668 2.99166 3.02216 3.09054 3.13759 2.93885 3.25944 3.05213 3.30180 2.99475 0.08805 -2.09540 2.12609 -2.93316 1.12653 1.31477 -0.90872 -0.75811 -2.98160 2.01141 -0.26021 -1.91541 1.41847 -0.70034 -0.81392 -2.93273 0.94828 -1.05707 -3.11857 1.15927 -2.19711 0.01702 1.75730 2.00393 -2.06512 -0.32484 -1.26067 0.61480 2.93464 -1.47308 0.62663 -1.69179 2.31714 -1.20295 2.76182 0.48756 -2.72870 -0.70120 1.13681 1.02843 -0.99149 -1.18076 1.04718 1.34366 -2.66447 -0.66081 3.02794 -0.84987 0.87662 1.57224 -2.33994 -0.01505 -0.33802 2.03299 -1.92531 -0.72920 -3.03645 1.14001 -1.06497 1.05204 0.78935 -1.25160 -2.07302 -0.40809 1.78292 -0.10436 1.56058 -2.53160 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000010 0.005701 0.001354 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.157448e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1098.0999652007 31 31 31 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) -0.0339919400 0.000000 1.393723 0.000000 1.453130 2.302516 0.000000 1.368409 2.321249 2.305687 0.000000 1.501918 2.346275 2.391729 2.331562 0.000000 2.121008 3.243007 2.770229 2.503706 1.016879 0.000000 2.169293 2.702413 2.648162 3.264501 1.033420 1.667937 0.000000 4.014217 5.069864 3.121096 4.681634 3.687992 3.367666 3.427139 0.000000 4.382203 4.283056 3.254302 5.126296 5.443183 5.974330 5.358501 5.031786 0.000000 3.795593 3.000976 3.391171 4.903682 4.587402 5.447916 4.311183 5.569972 2.595400 0.000000 3.485208 3.763472 3.550910 4.692194 2.524516 2.969937 1.493500 3.478283 5.604323 4.415031 0.000000 3.851441 4.330230 3.574909 5.012128 2.996112 3.220064 2.060547 2.745112 5.464037 4.684192 0.977917 0.000000 3.422497 4.697922 3.690206 3.435026 2.563993 1.558335 2.997410 3.156577 6.818831 6.727296 3.946591 3.878974 0.000000 3.782050 5.092499 4.129778 3.429681 3.158620 2.174037 3.782029 3.850907 7.265923 7.315847 4.856704 4.821402 0.962228 0.000000 3.790787 3.739995 3.788428 5.104128 3.113613 3.748168 2.122038 4.077810 5.316135 3.825278 0.979041 1.560716 4.848637 5.734140 0.000000 3.478337 4.803194 3.337858 3.614753 2.858171 2.000859 3.139187 2.283718 6.254678 6.461204 3.912066 3.628282 0.991031 1.574876 4.770969 0.000000 3.788454 3.655940 2.709566 4.729650 4.702364 5.293651 4.513364 4.487187 0.962434 1.933110 4.677492 4.578963 6.230732 6.764636 4.357483 5.715391 0.000000 2.908780 3.010219 1.754610 3.799155 3.892075 4.426269 3.840404 3.897007 1.557219 2.276051 4.252736 4.184379 5.345366 5.833972 4.112714 4.861097 0.976449 0.000000 3.700610 4.913334 2.863470 4.105035 3.531182 3.068695 3.552565 0.976387 5.082412 5.781735 3.979842 3.412465 2.673828 3.189357 4.632850 1.717852 4.635922 3.905770 0.000000 2.977220 4.145313 1.968357 3.423126 3.153692 2.904588 3.273434 1.532298 4.251462 4.993702 3.878440 3.457200 2.936569 3.399144 4.407867 2.134015 3.828814 3.029952 0.967878 0.000000 3.832923 2.813660 3.766811 4.988627 4.443172 5.389694 4.119664 5.946406 3.555641 0.972914 4.191468 4.642543 6.785398 7.399389 3.521493 6.646899 2.846268 3.027677 6.181774 5.439765 0.000000 3.065647 1.903408 3.289128 4.157344 3.751177 4.723717 3.599801 5.759560 3.785280 1.528212 3.987826 4.540711 6.177993 6.726969 3.489340 6.136534 3.084309 2.962502 5.872083 5.103428 0.969811 0.000000 4.715496 4.224336 4.521482 6.080607 4.513900 5.297855 3.667206 5.256266 4.888788 3.006078 2.779560 3.105220 6.488767 7.332642 1.814974 6.313084 3.971720 4.128473 5.851482 5.463330 2.641118 3.092508 0.000000 5.557073 4.955621 5.458613 6.911243 5.284966 6.081673 4.420653 6.132214 5.690056 3.661864 3.444789 3.820990 7.286652 8.143470 2.473617 7.162917 4.807833 5.036077 6.761549 6.407999 3.166179 3.685250 0.962043 0.000000 4.297046 3.585756 4.166548 5.627935 4.375557 5.258992 3.698959 5.496034 4.344326 2.143320 3.197217 3.620868 6.569128 7.337876 2.310508 6.416965 3.460013 3.640854 5.960070 5.424397 1.657089 2.185057 0.997406 1.579782 0.000000 5.021893 5.101138 4.026770 6.242315 5.104908 5.560612 4.394620 3.811504 3.564654 3.465193 3.648237 3.179785 6.279035 7.082194 3.230805 5.690884 2.856913 3.185931 4.521882 4.215360 3.910014 4.383802 2.834482 3.556666 3.126440 0.000000 4.946586 4.822563 4.193186 6.255204 4.932823 5.513410 4.135892 4.309318 3.940658 3.136856 3.256637 3.004647 6.407658 7.246397 2.624025 5.951196 3.118297 3.441892 5.012087 4.675472 3.363327 3.897983 1.896518 2.582536 2.295850 0.974950 0.000000 4.597442 4.628459 3.499361 5.753473 4.960880 5.463149 4.408270 3.888314 2.591814 2.824742 3.972084 3.612625 6.248914 6.971392 3.575863 5.649642 1.913985 2.356336 4.425727 3.936071 3.457998 3.911752 3.126287 3.925184 3.107289 0.973223 1.542151 0.000000 4.751088 5.426002 3.926718 5.776464 4.243082 4.236029 3.539413 1.860622 5.186082 5.235626 2.798209 1.842756 4.413082 5.279475 3.131355 3.769923 4.473977 4.198322 2.818162 3.083415 5.506699 5.563927 4.089799 4.840657 4.603625 2.649856 3.028787 3.167199 0.000000 5.693709 6.371360 4.875514 6.691157 5.099826 5.018545 4.365853 2.474389 5.957342 6.064130 3.474914 2.504830 5.019822 5.881000 3.786478 4.368741 5.285215 5.086674 3.445528 3.871071 6.327222 6.445577 4.666301 5.306733 5.297247 3.140214 3.540660 3.801677 0.962254 0.000000 4.773966 5.252710 3.818324 5.895214 4.507380 4.690542 3.780269 2.441050 4.477371 4.547161 2.995697 2.180372 5.091832 5.935537 3.026903 4.444969 3.764307 3.674723 3.320272 3.331445 4.894047 5.093441 3.544225 4.311802 4.011883 1.666600 2.167871 2.244686 0.996930 1.575773 0.000000 BF3H18O9 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2295,-1.4905,-.006;.2401,-2.3865,-.4067;.6853,-.6724,1.0646;2.3901,-2.0817,.4136;1.5442,-.5899,-1.1661;2.3848,-.0347,-1.028;.7825,.0306,-1.4867;1.176,2.4078,.9504;-1.8689,-1.0012,3.0541;-2.4976,-1.7686,.6558;-.2439,1.0295,-1.9101;-.2317,1.8175,-1.3311;3.4968,.9904,-.6525;4.3383,.6358,-.3493;-1.1741,.7247,-1.9258;3.076,1.4548,.1153;-1.8042,-.7316,2.1325;-.8599,-.7798,1.8889;1.9254,1.8968,1.3119;1.5379,1.0383,1.5348;-2.5514,-2.0616,-.2704;-1.6626,-2.4022,-.4563;-2.8792,.2127,-1.5725;-3.57,.1968,-2.2419;-2.83,-.6993,-1.1718;-2.5655,1.6918,.825;-2.8714,1.2757,-.0019;-2.3956,.9467,1.4276;-.3707,2.982,.0903;-.5241,3.9265,-.0117;-1.2084,2.5876,.4597; 0.5417231 0.4151079 0.3265748 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= 394 RedAO= T EigKep= 1.48D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 406 405 405 405 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99848898577 -1012.99848899 1 1.009879490894e+03 -4.597800923513e+03 1.476856970373e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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. 9659 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= 860000000 NMat= 93 IRICut= 232 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= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 82.27% of shell-pairs survive, threshold= 0.20 IRatSp=82. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.12D-14 1.04D-09 XBig12= 4.50D+01 9.20D-01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 2.46D+00 1.79D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 3.97D-02 1.51D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.02D-04 8.65D-04. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 1.68D-07 3.39D-05. 68 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 1.46D-10 9.25D-07. 5 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 1.20D-13 2.76D-08. 2 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 1.28D-16 1.71D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 540 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.159 0.726 92.997 1.119 -0.239 86.326 114.291 -0.489 109.558 1.988 -0.498 105.697 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9932.700S Thu Sep 29 20:57:20 2022 -24.66864 -24.65754 -24.64575 -19.17506 -19.16817 -19.15336 -19.15291 -19.14717 -19.14062 -19.13795 -19.13443 -19.13076 -6.87827 -1.21598 -1.17452 -1.16884 -1.07701 -1.05814 -1.04831 -1.04333 -1.03818 -1.02671 -1.02481 -1.01834 -1.01568 -0.60719 -0.59737 -0.58369 -0.57115 -0.56785 -0.56274 -0.55548 -0.54920 -0.54694 -0.54581 -0.53388 -0.52027 -0.50476 -0.46508 -0.45970 -0.44228 -0.43988 -0.43273 -0.43074 -0.41873 -0.41521 -0.40940 -0.40491 -0.39565 -0.39234 -0.38518 -0.37955 -0.37706 -0.36126 -0.35138 -0.35024 -0.34601 -0.34117 -0.33587 -0.33252 -0.32740 -0.02249 0.00418 0.00922 0.01962 0.04067 0.05334 0.06238 0.07088 0.07275 0.08698 0.09746 0.10100 0.11032 0.11548 0.12009 0.12564 0.13508 0.13889 0.14785 0.14978 0.15819 0.16375 0.16690 0.17528 0.18020 0.18353 0.19476 0.19592 0.20131 0.20274 0.20777 0.21410 0.21536 0.22277 0.22685 0.23399 0.23565 0.23764 0.24565 0.24954 0.25095 0.25466 0.25919 0.26259 0.26819 0.27121 0.27851 0.28388 0.28956 0.29284 0.29650 0.29896 0.30667 0.31276 0.31840 0.32789 0.33461 0.34355 0.35358 0.37299 0.38062 0.38768 0.39475 0.41567 0.42224 0.42990 0.43918 0.45129 0.46216 0.47497 0.48564 0.49643 0.50475 0.50811 0.51586 0.51992 0.52999 0.53313 0.54859 0.55439 0.55868 0.57761 0.57808 0.58207 0.59189 0.60041 0.60545 0.61733 0.62493 0.63643 0.64581 0.65529 0.67389 0.68589 0.70935 0.77859 0.91609 0.92462 0.93203 0.94328 0.95146 0.95858 0.97254 0.98676 0.99138 0.99548 1.00669 1.01259 1.02523 1.03239 1.03529 1.04255 1.04862 1.05243 1.05595 1.06092 1.06727 1.07587 1.08645 1.10421 1.10898 1.11412 1.12016 1.15350 1.18264 1.22930 1.23691 1.24193 1.26416 1.26964 1.27593 1.28389 1.30857 1.31154 1.31721 1.32015 1.32750 1.34150 1.34688 1.36450 1.37722 1.38220 1.39042 1.39419 1.39777 1.41864 1.42045 1.43354 1.44504 1.44928 1.45498 1.46405 1.47517 1.48890 1.50309 1.50822 1.51231 1.52350 1.53071 1.55296 1.56029 1.57361 1.58315 1.58407 1.60868 1.61885 1.64905 1.65376 1.67222 1.68894 1.70170 1.71323 1.72365 1.74980 1.75749 1.76889 1.77790 1.79607 1.83041 1.83920 1.86587 1.98328 1.99810 2.00616 2.01636 2.02407 2.03651 2.06679 2.08420 2.14864 2.17188 2.19383 2.20194 2.22355 2.23520 2.27016 2.27743 2.30428 2.31077 2.32870 2.33755 2.36442 2.37440 2.38776 2.41584 2.42508 2.49133 2.51147 2.52295 2.58922 2.60700 2.61485 2.62186 2.63609 2.68432 2.69632 2.71076 2.71443 2.76255 2.79614 2.82425 2.83783 2.86264 2.88586 3.04755 3.05751 3.06181 3.09555 3.10016 3.11027 3.11959 3.12064 3.12431 3.13182 3.13292 3.15625 3.17320 3.18041 3.19184 3.20262 3.24936 3.27749 3.28685 3.29202 3.30024 3.31713 3.32535 3.33773 3.34929 3.35432 3.44402 3.64714 3.64797 3.66527 3.68750 3.70619 3.71896 3.73284 3.74706 3.78100 3.79214 3.80015 3.80511 3.81506 3.82225 3.83456 3.86423 3.87090 3.88279 3.88587 3.89901 3.91015 3.91839 3.92189 3.92867 3.93759 3.94656 3.98211 4.07190 4.24027 4.25036 4.38587 4.64345 4.66517 4.97424 4.98422 4.98782 4.99577 5.00618 5.00785 5.00951 5.05332 5.08138 5.32325 5.36365 5.37793 5.39354 5.40912 5.44139 5.46125 5.46708 5.54051 5.62905 5.63455 5.64484 5.64976 5.65171 5.65928 5.69544 5.73010 5.78404 6.32227 6.33172 6.38679 6.41096 6.42685 6.47144 6.56413 6.63866 6.68480 14.56025 49.85803 49.87864 49.88666 49.90387 49.91078 49.91432 49.93464 49.93587 49.95734 66.82662 66.84099 66.84428 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 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.934760 -0.398636 -0.451503 -0.320259 -0.822915 0.508757 0.536109 0.359187 0.309048 0.321603 -0.696169 0.349369 -0.663436 0.280518 0.397780 0.375437 -0.678874 0.307891 -0.559499 0.245064 -0.590024 0.309949 -0.779381 0.314566 0.410264 -0.641499 0.330951 0.355929 -0.778707 0.305972 0.427749 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 23 26 29 B F F F O O O O O O O O O 0.934760 -0.398636 -0.451503 -0.320259 0.221951 0.050980 -0.007481 -0.061935 0.044752 0.041528 -0.054551 0.045381 -0.044987 -0.00000 -9.69613285e-01 9.72878164e-01 3.87331684e-01 1.00159032e+02 7.25746344e-01 9.29973571e+01 1.11907525e+00 -2.39204936e-01 8.63261123e+01 -4.5477 -0.0006 0.0002 0.0008 2.2768 4.3846 37.4298 47.5453 54.8461 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 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.4288 47.5401 54.8442 59.1086 64.5388 73.8541 80.9577 85.3776 99.6582 114.7568 139.2464 156.3886 168.1358 173.9644 189.1143 192.4242 195.6199 218.5340 228.9049 249.2492 280.0621 294.6152 304.9485 313.8603 319.4431 330.0346 346.4507 352.6932 356.1122 365.6528 401.4097 433.4042 447.8808 484.8420 492.3040 495.2928 502.8050 521.7434 533.8070 548.5072 583.7316 597.4778 618.5652 668.2220 701.0721 727.4229 734.3083 758.1125 771.3061 790.8162 857.2712 894.8724 906.4518 1029.6568 1033.1354 1059.0549 1092.2261 1120.5540 1201.0271 1321.9531 1625.8547 1643.4193 1652.8090 1657.2492 1697.4616 1703.4039 1707.2165 1730.8676 1776.1722 2557.3377 2862.7324 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oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9Agua-BF3 CONF83 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 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1098.0999652007 31 31 31 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) -0.0339919400 0.000000 1.393723 0.000000 1.453130 2.302516 0.000000 1.368409 2.321249 2.305687 0.000000 1.501918 2.346275 2.391729 2.331562 0.000000 2.121008 3.243007 2.770229 2.503706 1.016879 0.000000 2.169293 2.702413 2.648162 3.264501 1.033420 1.667937 0.000000 4.014217 5.069864 3.121096 4.681634 3.687992 3.367666 3.427139 0.000000 4.382203 4.283056 3.254302 5.126296 5.443183 5.974330 5.358501 5.031786 0.000000 3.795593 3.000976 3.391171 4.903682 4.587402 5.447916 4.311183 5.569972 2.595400 0.000000 3.485208 3.763472 3.550910 4.692194 2.524516 2.969937 1.493500 3.478283 5.604323 4.415031 0.000000 3.851441 4.330230 3.574909 5.012128 2.996112 3.220064 2.060547 2.745112 5.464037 4.684192 0.977917 0.000000 3.422497 4.697922 3.690206 3.435026 2.563993 1.558335 2.997410 3.156577 6.818831 6.727296 3.946591 3.878974 0.000000 3.782050 5.092499 4.129778 3.429681 3.158620 2.174037 3.782029 3.850907 7.265923 7.315847 4.856704 4.821402 0.962228 0.000000 3.790787 3.739995 3.788428 5.104128 3.113613 3.748168 2.122038 4.077810 5.316135 3.825278 0.979041 1.560716 4.848637 5.734140 0.000000 3.478337 4.803194 3.337858 3.614753 2.858171 2.000859 3.139187 2.283718 6.254678 6.461204 3.912066 3.628282 0.991031 1.574876 4.770969 0.000000 3.788454 3.655940 2.709566 4.729650 4.702364 5.293651 4.513364 4.487187 0.962434 1.933110 4.677492 4.578963 6.230732 6.764636 4.357483 5.715391 0.000000 2.908780 3.010219 1.754610 3.799155 3.892075 4.426269 3.840404 3.897007 1.557219 2.276051 4.252736 4.184379 5.345366 5.833972 4.112714 4.861097 0.976449 0.000000 3.700610 4.913334 2.863470 4.105035 3.531182 3.068695 3.552565 0.976387 5.082412 5.781735 3.979842 3.412465 2.673828 3.189357 4.632850 1.717852 4.635922 3.905770 0.000000 2.977220 4.145313 1.968357 3.423126 3.153692 2.904588 3.273434 1.532298 4.251462 4.993702 3.878440 3.457200 2.936569 3.399144 4.407867 2.134015 3.828814 3.029952 0.967878 0.000000 3.832923 2.813660 3.766811 4.988627 4.443172 5.389694 4.119664 5.946406 3.555641 0.972914 4.191468 4.642543 6.785398 7.399389 3.521493 6.646899 2.846268 3.027677 6.181774 5.439765 0.000000 3.065647 1.903408 3.289128 4.157344 3.751177 4.723717 3.599801 5.759560 3.785280 1.528212 3.987826 4.540711 6.177993 6.726969 3.489340 6.136534 3.084309 2.962502 5.872083 5.103428 0.969811 0.000000 4.715496 4.224336 4.521482 6.080607 4.513900 5.297855 3.667206 5.256266 4.888788 3.006078 2.779560 3.105220 6.488767 7.332642 1.814974 6.313084 3.971720 4.128473 5.851482 5.463330 2.641118 3.092508 0.000000 5.557073 4.955621 5.458613 6.911243 5.284966 6.081673 4.420653 6.132214 5.690056 3.661864 3.444789 3.820990 7.286652 8.143470 2.473617 7.162917 4.807833 5.036077 6.761549 6.407999 3.166179 3.685250 0.962043 0.000000 4.297046 3.585756 4.166548 5.627935 4.375557 5.258992 3.698959 5.496034 4.344326 2.143320 3.197217 3.620868 6.569128 7.337876 2.310508 6.416965 3.460013 3.640854 5.960070 5.424397 1.657089 2.185057 0.997406 1.579782 0.000000 5.021893 5.101138 4.026770 6.242315 5.104908 5.560612 4.394620 3.811504 3.564654 3.465193 3.648237 3.179785 6.279035 7.082194 3.230805 5.690884 2.856913 3.185931 4.521882 4.215360 3.910014 4.383802 2.834482 3.556666 3.126440 0.000000 4.946586 4.822563 4.193186 6.255204 4.932823 5.513410 4.135892 4.309318 3.940658 3.136856 3.256637 3.004647 6.407658 7.246397 2.624025 5.951196 3.118297 3.441892 5.012087 4.675472 3.363327 3.897983 1.896518 2.582536 2.295850 0.974950 0.000000 4.597442 4.628459 3.499361 5.753473 4.960880 5.463149 4.408270 3.888314 2.591814 2.824742 3.972084 3.612625 6.248914 6.971392 3.575863 5.649642 1.913985 2.356336 4.425727 3.936071 3.457998 3.911752 3.126287 3.925184 3.107289 0.973223 1.542151 0.000000 4.751088 5.426002 3.926718 5.776464 4.243082 4.236029 3.539413 1.860622 5.186082 5.235626 2.798209 1.842756 4.413082 5.279475 3.131355 3.769923 4.473977 4.198322 2.818162 3.083415 5.506699 5.563927 4.089799 4.840657 4.603625 2.649856 3.028787 3.167199 0.000000 5.693709 6.371360 4.875514 6.691157 5.099826 5.018545 4.365853 2.474389 5.957342 6.064130 3.474914 2.504830 5.019822 5.881000 3.786478 4.368741 5.285215 5.086674 3.445528 3.871071 6.327222 6.445577 4.666301 5.306733 5.297247 3.140214 3.540660 3.801677 0.962254 0.000000 4.773966 5.252710 3.818324 5.895214 4.507380 4.690542 3.780269 2.441050 4.477371 4.547161 2.995697 2.180372 5.091832 5.935537 3.026903 4.444969 3.764307 3.674723 3.320272 3.331445 4.894047 5.093441 3.544225 4.311802 4.011883 1.666600 2.167871 2.244686 0.996930 1.575773 0.000000 BF3H18O9 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2295,-1.4905,-.006;.2401,-2.3865,-.4067;.6853,-.6724,1.0646;2.3901,-2.0817,.4136;1.5442,-.5899,-1.1661;2.3848,-.0347,-1.028;.7825,.0306,-1.4867;1.176,2.4078,.9504;-1.8689,-1.0012,3.0541;-2.4976,-1.7686,.6558;-.2439,1.0295,-1.9101;-.2317,1.8175,-1.3311;3.4968,.9904,-.6525;4.3383,.6358,-.3493;-1.1741,.7247,-1.9258;3.076,1.4548,.1153;-1.8042,-.7316,2.1325;-.8599,-.7798,1.8889;1.9254,1.8968,1.3119;1.5379,1.0383,1.5348;-2.5514,-2.0616,-.2704;-1.6626,-2.4022,-.4563;-2.8792,.2127,-1.5725;-3.57,.1968,-2.2419;-2.83,-.6993,-1.1718;-2.5655,1.6918,.825;-2.8714,1.2757,-.0019;-2.3956,.9467,1.4276;-.3707,2.982,.0903;-.5241,3.9265,-.0117;-1.2084,2.5876,.4597; 0.5417231 0.4151079 0.3265748 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= 394 RedAO= T EigKep= 1.48D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 406 405 405 405 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99848898577 -1012.99848899 1 1.009879495373e+03 -4.597800923988e+03 1.476856966368e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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. PT94.100S Thu Sep 29 20:57:32 2022 -24.66864 -24.65754 -24.64575 -19.17506 -19.16817 -19.15336 -19.15291 -19.14717 -19.14062 -19.13795 -19.13443 -19.13076 -6.87827 -1.21598 -1.17452 -1.16884 -1.07701 -1.05814 -1.04831 -1.04333 -1.03818 -1.02671 -1.02481 -1.01834 -1.01568 -0.60719 -0.59737 -0.58369 -0.57115 -0.56785 -0.56274 -0.55548 -0.54920 -0.54694 -0.54581 -0.53388 -0.52027 -0.50476 -0.46508 -0.45970 -0.44228 -0.43988 -0.43273 -0.43074 -0.41873 -0.41521 -0.40940 -0.40491 -0.39565 -0.39234 -0.38518 -0.37955 -0.37706 -0.36126 -0.35138 -0.35024 -0.34601 -0.34117 -0.33587 -0.33252 -0.32740 -0.02249 0.00418 0.00922 0.01962 0.04067 0.05334 0.06238 0.07088 0.07275 0.08698 0.09746 0.10100 0.11032 0.11548 0.12009 0.12564 0.13508 0.13889 0.14785 0.14978 0.15819 0.16375 0.16690 0.17528 0.18020 0.18353 0.19476 0.19592 0.20131 0.20274 0.20777 0.21410 0.21536 0.22277 0.22685 0.23399 0.23565 0.23764 0.24565 0.24954 0.25095 0.25466 0.25919 0.26259 0.26819 0.27121 0.27851 0.28388 0.28956 0.29284 0.29650 0.29896 0.30667 0.31276 0.31840 0.32789 0.33461 0.34355 0.35358 0.37299 0.38062 0.38768 0.39475 0.41567 0.42224 0.42990 0.43918 0.45129 0.46216 0.47497 0.48564 0.49643 0.50475 0.50811 0.51586 0.51992 0.52999 0.53313 0.54859 0.55439 0.55868 0.57761 0.57808 0.58207 0.59189 0.60041 0.60545 0.61733 0.62493 0.63643 0.64581 0.65529 0.67389 0.68589 0.70935 0.77859 0.91609 0.92462 0.93203 0.94328 0.95146 0.95858 0.97254 0.98676 0.99138 0.99548 1.00669 1.01259 1.02523 1.03239 1.03529 1.04255 1.04862 1.05243 1.05595 1.06092 1.06727 1.07587 1.08645 1.10421 1.10898 1.11412 1.12016 1.15350 1.18264 1.22930 1.23691 1.24193 1.26416 1.26964 1.27593 1.28389 1.30857 1.31154 1.31721 1.32015 1.32750 1.34150 1.34688 1.36450 1.37722 1.38220 1.39042 1.39419 1.39777 1.41864 1.42045 1.43354 1.44504 1.44928 1.45498 1.46405 1.47517 1.48890 1.50309 1.50822 1.51231 1.52350 1.53071 1.55296 1.56029 1.57361 1.58315 1.58407 1.60868 1.61885 1.64905 1.65376 1.67222 1.68894 1.70170 1.71323 1.72365 1.74980 1.75749 1.76889 1.77790 1.79607 1.83041 1.83920 1.86587 1.98328 1.99810 2.00616 2.01636 2.02407 2.03651 2.06679 2.08420 2.14864 2.17188 2.19383 2.20194 2.22355 2.23520 2.27016 2.27743 2.30428 2.31077 2.32870 2.33755 2.36442 2.37440 2.38776 2.41584 2.42508 2.49133 2.51147 2.52295 2.58922 2.60700 2.61485 2.62186 2.63609 2.68432 2.69632 2.71076 2.71443 2.76255 2.79614 2.82425 2.83783 2.86264 2.88586 3.04755 3.05751 3.06181 3.09555 3.10016 3.11027 3.11959 3.12064 3.12431 3.13182 3.13292 3.15625 3.17320 3.18041 3.19184 3.20262 3.24936 3.27749 3.28685 3.29202 3.30024 3.31713 3.32535 3.33773 3.34929 3.35432 3.44402 3.64714 3.64797 3.66527 3.68750 3.70619 3.71896 3.73284 3.74706 3.78100 3.79214 3.80015 3.80511 3.81506 3.82225 3.83456 3.86423 3.87090 3.88279 3.88587 3.89901 3.91015 3.91839 3.92189 3.92867 3.93759 3.94656 3.98211 4.07190 4.24027 4.25036 4.38587 4.64345 4.66517 4.97424 4.98422 4.98782 4.99577 5.00618 5.00785 5.00951 5.05332 5.08138 5.32325 5.36365 5.37793 5.39354 5.40912 5.44139 5.46125 5.46708 5.54051 5.62905 5.63455 5.64484 5.64976 5.65171 5.65928 5.69544 5.73010 5.78404 6.32227 6.33172 6.38679 6.41096 6.42685 6.47144 6.56413 6.63866 6.68480 14.56025 49.85803 49.87864 49.88666 49.90387 49.91078 49.91432 49.93464 49.93587 49.95733 66.82662 66.84099 66.84428 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 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.934760 -0.398636 -0.451503 -0.320259 -0.822915 0.508757 0.536109 0.359187 0.309048 0.321603 -0.696169 0.349369 -0.663436 0.280518 0.397780 0.375436 -0.678874 0.307891 -0.559500 0.245065 -0.590024 0.309949 -0.779381 0.314566 0.410264 -0.641499 0.330951 0.355929 -0.778707 0.305972 0.427748 -0.00000 -2.4645 2.4728 0.9845 3.6274 -76.1502 -85.2749 -75.6725 1.0594 2.4347 -5.3621 2.8823 -6.2424 3.3601 1.0594 2.4347 -5.3621 34.0191 61.2224 34.0838 -14.0327 0.7799 -24.0073 -43.5742 -27.3216 -2.7249 14.2396 -1753.0803 -1216.0159 -628.4556 -3.5328 116.6779 -48.1825 -36.3514 -8.8031 -42.8720 -707.9830 -401.5260 -373.1028 -32.3124 -9.5990 2.9678 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-005 LAMSABHI 29-Sep-2022 0 Wavefunction 9Agua-BF3 CONF83 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.998489 RMSD=2.278e-09 Dipole=0.0915308,1.3428615,0.4743549 Quadrupole=0.1370713,-4.1447331,4.0076618,3.4036301,2.1198973,-1.8077743 PG=C01 [X(B1F3H18O9)] 0 -0.1340999632 -1.3875868443 -1.1362232052 0 1.2527640728 -1.5230897536 -1.1628987484 0 -0.4517120664 0.0110148967 -1.3699400548 0 -0.7948608013 -2.1660845993 -2.0472001458 0 -0.6142045493 -1.7503633141 0.2398770561 0 -1.6228276333 -1.8665799888 0.2965811857 0 -0.3043645071 -1.1371320578 1.0118255192 0 -2.5924629555 1.354256817 0.4614878013 0 1.2287085044 2.511240504 -2.6010117531 0 2.7549635257 1.0732412609 -1.07169641 0 0.0165626962 -0.2158269379 2.142641112 0 -0.5935094691 0.5482260509 2.1615290297 0 -3.1734720191 -1.747685877 0.3954533096 0 -3.6953475488 -2.2718591425 -0.2199899622 0 0.9190230895 0.1634282509 2.1585220563 0 -3.306481943 -0.7940429333 0.1608983895 0 1.2498310753 2.087466848 -1.7371551445 0 0.6055338396 1.3543020598 -1.7655010088 0 -2.9664595082 0.8326167341 -0.2742763194 0 -2.2225862849 0.7190554232 -0.8830000184 0 3.1958450887 0.4066242985 -0.5168934922 0 2.7500771221 -0.4214955663 -0.7536249435 0 2.4516045205 1.1057054039 1.9188598908 0 3.1622449977 1.1224848022 2.5671148328 0 2.8439155958 0.8042468889 1.0528151154 0 0.7566846111 3.1253877029 0.8784668852 0 1.4400338873 2.5991130219 1.3329947347 0 0.9084480532 2.9609685261 -0.068685389 0 -1.5133315057 2.0991265612 1.7815472052 0 -1.9174296298 2.6541261634 2.4557976706 0 -0.7258257881 2.5966333793 1.4263143621 Gaussian 16 29-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1341,-1.3876,-1.1362;1.2528,-1.5231,-1.1629;-.4517,.011,-1.3699;-.7949,-2.1661,-2.0472;-.6142,-1.7504,.2399;-1.6228,-1.8666,.2966;-.3044,-1.1371,1.0118;-2.5925,1.3543,.4615;1.2287,2.5112,-2.601;2.755,1.0732,-1.0717;.0166,-.2158,2.1426;-.5935,.5482,2.1615;-3.1735,-1.7477,.3955;-3.6953,-2.2719,-.22;.919,.1634,2.1585;-3.3065,-.794,.1609;1.2498,2.0875,-1.7372;.6055,1.3543,-1.7655;-2.9665,.8326,-.2743;-2.2226,.7191,-.883;3.1958,.4066,-.5169;2.7501,-.4215,-.7536;2.4516,1.1057,1.9189;3.1622,1.1225,2.5671;2.8439,.8042,1.0528;.7567,3.1254,.8785;1.44,2.5991,1.333;.9084,2.961,-.0687;-1.5133,2.0991,1.7815;-1.9174,2.6541,2.4558;-.7258,2.5966,1.4263; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 9Agua-BF3 CONF83 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 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1098.0999652007 31 31 31 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) -0.0339919400 0.000000 1.393723 0.000000 1.453130 2.302516 0.000000 1.368409 2.321249 2.305687 0.000000 1.501918 2.346275 2.391729 2.331562 0.000000 2.121008 3.243007 2.770229 2.503706 1.016879 0.000000 2.169293 2.702413 2.648162 3.264501 1.033420 1.667937 0.000000 4.014217 5.069864 3.121096 4.681634 3.687992 3.367666 3.427139 0.000000 4.382203 4.283056 3.254302 5.126296 5.443183 5.974330 5.358501 5.031786 0.000000 3.795593 3.000976 3.391171 4.903682 4.587402 5.447916 4.311183 5.569972 2.595400 0.000000 3.485208 3.763472 3.550910 4.692194 2.524516 2.969937 1.493500 3.478283 5.604323 4.415031 0.000000 3.851441 4.330230 3.574909 5.012128 2.996112 3.220064 2.060547 2.745112 5.464037 4.684192 0.977917 0.000000 3.422497 4.697922 3.690206 3.435026 2.563993 1.558335 2.997410 3.156577 6.818831 6.727296 3.946591 3.878974 0.000000 3.782050 5.092499 4.129778 3.429681 3.158620 2.174037 3.782029 3.850907 7.265923 7.315847 4.856704 4.821402 0.962228 0.000000 3.790787 3.739995 3.788428 5.104128 3.113613 3.748168 2.122038 4.077810 5.316135 3.825278 0.979041 1.560716 4.848637 5.734140 0.000000 3.478337 4.803194 3.337858 3.614753 2.858171 2.000859 3.139187 2.283718 6.254678 6.461204 3.912066 3.628282 0.991031 1.574876 4.770969 0.000000 3.788454 3.655940 2.709566 4.729650 4.702364 5.293651 4.513364 4.487187 0.962434 1.933110 4.677492 4.578963 6.230732 6.764636 4.357483 5.715391 0.000000 2.908780 3.010219 1.754610 3.799155 3.892075 4.426269 3.840404 3.897007 1.557219 2.276051 4.252736 4.184379 5.345366 5.833972 4.112714 4.861097 0.976449 0.000000 3.700610 4.913334 2.863470 4.105035 3.531182 3.068695 3.552565 0.976387 5.082412 5.781735 3.979842 3.412465 2.673828 3.189357 4.632850 1.717852 4.635922 3.905770 0.000000 2.977220 4.145313 1.968357 3.423126 3.153692 2.904588 3.273434 1.532298 4.251462 4.993702 3.878440 3.457200 2.936569 3.399144 4.407867 2.134015 3.828814 3.029952 0.967878 0.000000 3.832923 2.813660 3.766811 4.988627 4.443172 5.389694 4.119664 5.946406 3.555641 0.972914 4.191468 4.642543 6.785398 7.399389 3.521493 6.646899 2.846268 3.027677 6.181774 5.439765 0.000000 3.065647 1.903408 3.289128 4.157344 3.751177 4.723717 3.599801 5.759560 3.785280 1.528212 3.987826 4.540711 6.177993 6.726969 3.489340 6.136534 3.084309 2.962502 5.872083 5.103428 0.969811 0.000000 4.715496 4.224336 4.521482 6.080607 4.513900 5.297855 3.667206 5.256266 4.888788 3.006078 2.779560 3.105220 6.488767 7.332642 1.814974 6.313084 3.971720 4.128473 5.851482 5.463330 2.641118 3.092508 0.000000 5.557073 4.955621 5.458613 6.911243 5.284966 6.081673 4.420653 6.132214 5.690056 3.661864 3.444789 3.820990 7.286652 8.143470 2.473617 7.162917 4.807833 5.036077 6.761549 6.407999 3.166179 3.685250 0.962043 0.000000 4.297046 3.585756 4.166548 5.627935 4.375557 5.258992 3.698959 5.496034 4.344326 2.143320 3.197217 3.620868 6.569128 7.337876 2.310508 6.416965 3.460013 3.640854 5.960070 5.424397 1.657089 2.185057 0.997406 1.579782 0.000000 5.021893 5.101138 4.026770 6.242315 5.104908 5.560612 4.394620 3.811504 3.564654 3.465193 3.648237 3.179785 6.279035 7.082194 3.230805 5.690884 2.856913 3.185931 4.521882 4.215360 3.910014 4.383802 2.834482 3.556666 3.126440 0.000000 4.946586 4.822563 4.193186 6.255204 4.932823 5.513410 4.135892 4.309318 3.940658 3.136856 3.256637 3.004647 6.407658 7.246397 2.624025 5.951196 3.118297 3.441892 5.012087 4.675472 3.363327 3.897983 1.896518 2.582536 2.295850 0.974950 0.000000 4.597442 4.628459 3.499361 5.753473 4.960880 5.463149 4.408270 3.888314 2.591814 2.824742 3.972084 3.612625 6.248914 6.971392 3.575863 5.649642 1.913985 2.356336 4.425727 3.936071 3.457998 3.911752 3.126287 3.925184 3.107289 0.973223 1.542151 0.000000 4.751088 5.426002 3.926718 5.776464 4.243082 4.236029 3.539413 1.860622 5.186082 5.235626 2.798209 1.842756 4.413082 5.279475 3.131355 3.769923 4.473977 4.198322 2.818162 3.083415 5.506699 5.563927 4.089799 4.840657 4.603625 2.649856 3.028787 3.167199 0.000000 5.693709 6.371360 4.875514 6.691157 5.099826 5.018545 4.365853 2.474389 5.957342 6.064130 3.474914 2.504830 5.019822 5.881000 3.786478 4.368741 5.285215 5.086674 3.445528 3.871071 6.327222 6.445577 4.666301 5.306733 5.297247 3.140214 3.540660 3.801677 0.962254 0.000000 4.773966 5.252710 3.818324 5.895214 4.507380 4.690542 3.780269 2.441050 4.477371 4.547161 2.995697 2.180372 5.091832 5.935537 3.026903 4.444969 3.764307 3.674723 3.320272 3.331445 4.894047 5.093441 3.544225 4.311802 4.011883 1.666600 2.167871 2.244686 0.996930 1.575773 0.000000 BF3H18O9 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2295,-1.4905,-.006;.2401,-2.3865,-.4067;.6853,-.6724,1.0646;2.3901,-2.0817,.4136;1.5442,-.5899,-1.1661;2.3848,-.0347,-1.028;.7825,.0306,-1.4867;1.176,2.4078,.9504;-1.8689,-1.0012,3.0541;-2.4976,-1.7686,.6558;-.2439,1.0295,-1.9101;-.2317,1.8175,-1.3311;3.4968,.9904,-.6525;4.3383,.6358,-.3493;-1.1741,.7247,-1.9258;3.076,1.4548,.1153;-1.8042,-.7316,2.1325;-.8599,-.7798,1.8889;1.9254,1.8968,1.3119;1.5379,1.0383,1.5348;-2.5514,-2.0616,-.2704;-1.6626,-2.4022,-.4563;-2.8792,.2127,-1.5725;-3.57,.1968,-2.2419;-2.83,-.6993,-1.1718;-2.5655,1.6918,.825;-2.8714,1.2757,-.0019;-2.3956,.9467,1.4276;-.3707,2.982,.0903;-.5241,3.9265,-.0117;-1.2084,2.5876,.4597; 0.5417231 0.4151079 0.3265748 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= 394 RedAO= T EigKep= 1.48D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 406 405 405 405 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99848898577 -1012.99848899 1 1.009879495373e+03 -4.597800923988e+03 1.476856966368e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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. 1 Singlet-A 7.5428 164.38 0.0161 0.000 61 62 0.67663 61 63 -0.15216 -1012.72129776 2 Singlet-A 7.6084 162.96 0.0358 0.000 60 62 0.69034 3 Singlet-A 7.7217 160.57 0.0510 0.000 59 62 0.68285 59 63 0.11420 4 Singlet-A 7.9141 156.66 0.0183 0.000 58 62 0.68134 58 64 0.10364 5 Singlet-A 8.0535 153.95 0.0179 0.000 55 62 -0.23287 55 64 -0.10978 56 62 0.53303 56 63 -0.10042 56 65 -0.13929 57 62 -0.28169 57 63 0.11278 6 Singlet-A 8.0907 153.24 0.0489 0.000 55 62 0.47431 55 64 0.17004 57 62 -0.40584 57 63 0.20284 7 Singlet-A 8.1118 152.84 0.0630 0.000 55 62 0.37837 55 64 0.12024 56 62 0.36133 57 62 0.33798 57 63 -0.15959 61 63 0.15080 8 Singlet-A 8.1553 152.03 0.0341 0.000 54 62 0.64629 54 63 0.18641 54 64 -0.11969 9 Singlet-A 8.2720 149.88 0.0304 0.000 57 62 -0.20157 61 62 0.16691 61 63 0.62469 61 64 0.13588 10 Singlet-A 8.4725 146.34 0.0143 0.000 60 63 0.49293 60 64 -0.39954 60 65 0.12407 61 64 -0.17849 11 Singlet-A 8.5108 145.68 0.0017 0.000 57 62 -0.13147 57 63 -0.16746 60 63 0.14997 60 64 -0.13285 61 63 -0.17691 61 64 0.52906 61 65 -0.28108 12 Singlet-A 8.5800 144.50 0.0172 0.000 59 63 0.22413 59 64 -0.38726 60 63 0.21662 60 64 0.41893 60 65 0.20467 13 Singlet-A 8.5954 144.25 0.0251 0.000 57 62 0.26784 57 63 0.46515 57 64 0.18070 57 65 -0.15166 58 63 0.18813 61 64 0.26364 14 Singlet-A 8.6217 143.80 0.0054 0.000 59 63 -0.20167 59 64 0.46261 60 63 0.30568 60 64 0.32943 60 65 0.11700 15 Singlet-A 8.6938 142.61 0.0065 0.000 58 63 -0.17373 59 62 -0.12343 59 63 0.57813 59 64 0.24486 59 65 0.17542 16 Singlet-A 8.7481 141.73 0.0166 0.000 56 65 0.11207 57 63 -0.15660 58 63 0.57271 58 64 -0.10540 58 65 0.10968 59 63 0.12370 59 64 0.12503 60 65 0.11709 17 Singlet-A 8.7784 141.24 0.0073 0.000 53 62 0.10604 56 63 -0.10337 57 63 -0.13364 58 63 0.12232 58 64 0.19879 61 64 0.24377 61 65 0.53523 18 Singlet-A 8.7968 140.94 0.0124 0.000 53 62 0.12647 55 62 -0.12710 55 64 0.24767 55 65 0.11580 58 64 0.52371 61 64 -0.11492 61 65 -0.22512 19 Singlet-A 8.8265 140.47 0.0052 0.000 53 62 -0.17818 55 62 -0.21874 55 64 0.48211 55 65 0.18898 55 66 0.11528 58 64 -0.28309 60 65 -0.10155 20 Singlet-A 8.8283 140.44 0.0156 0.000 56 62 0.20833 56 63 0.40913 56 64 -0.20509 56 65 0.31421 58 63 -0.20380 60 65 0.10416 61 65 0.19414 PT6651.800S Thu Sep 29 21:11:24 2022 -24.66864 -24.65754 -24.64575 -19.17506 -19.16817 -19.15336 -19.15291 -19.14717 -19.14062 -19.13795 -19.13443 -19.13076 -6.87827 -1.21598 -1.17452 -1.16884 -1.07701 -1.05814 -1.04831 -1.04333 -1.03818 -1.02671 -1.02481 -1.01834 -1.01568 -0.60719 -0.59737 -0.58369 -0.57115 -0.56785 -0.56274 -0.55548 -0.54920 -0.54694 -0.54581 -0.53388 -0.52027 -0.50476 -0.46508 -0.45970 -0.44228 -0.43988 -0.43273 -0.43074 -0.41873 -0.41521 -0.40940 -0.40491 -0.39565 -0.39234 -0.38518 -0.37955 -0.37706 -0.36126 -0.35138 -0.35024 -0.34601 -0.34117 -0.33587 -0.33252 -0.32740 -0.02249 0.00418 0.00922 0.01962 0.04067 0.05334 0.06238 0.07088 0.07275 0.08698 0.09746 0.10100 0.11032 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3.81506 3.82225 3.83456 3.86423 3.87090 3.88279 3.88587 3.89901 3.91015 3.91839 3.92189 3.92867 3.93759 3.94656 3.98211 4.07190 4.24027 4.25036 4.38587 4.64345 4.66517 4.97424 4.98422 4.98782 4.99577 5.00618 5.00785 5.00951 5.05332 5.08138 5.32325 5.36365 5.37793 5.39354 5.40912 5.44139 5.46125 5.46708 5.54051 5.62905 5.63455 5.64484 5.64976 5.65171 5.65928 5.69544 5.73010 5.78404 6.32227 6.33172 6.38679 6.41096 6.42685 6.47144 6.56413 6.63866 6.68480 14.56025 49.85803 49.87864 49.88666 49.90387 49.91078 49.91432 49.93464 49.93587 49.95733 66.82662 66.84099 66.84428 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 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.934760 -0.398636 -0.451503 -0.320259 -0.822915 0.508757 0.536109 0.359187 0.309048 0.321603 -0.696169 0.349369 -0.663436 0.280518 0.397780 0.375436 -0.678874 0.307891 -0.559500 0.245065 -0.590024 0.309949 -0.779381 0.314566 0.410264 -0.641499 0.330951 0.355929 -0.778707 0.305972 0.427748 -0.00000 -2.4645 2.4728 0.9845 3.6274 -76.1502 -85.2749 -75.6725 1.0594 2.4347 -5.3621 2.8823 -6.2424 3.3601 1.0594 2.4347 -5.3621 34.0191 61.2224 34.0838 -14.0327 0.7799 -24.0073 -43.5742 -27.3216 -2.7249 14.2396 -1753.0803 -1216.0159 -628.4556 -3.5328 116.6779 -48.1825 -36.3514 -8.8031 -42.8720 -707.9830 -401.5260 -373.1028 -32.3124 -9.5990 2.9678 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-005 LAMSABHI 29-Sep-2022 0 Electronic spectrum 9Agua-BF3CONF83 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.998489 RMSD=2.278e-09 PG=C01 [X(B1F3H18O9)] 0 -0.1340999632 -1.3875868443 -1.1362232052 0 1.2527640728 -1.5230897536 -1.1628987484 0 -0.4517120664 0.0110148967 -1.3699400548 0 -0.7948608013 -2.1660845993 -2.0472001458 0 -0.6142045493 -1.7503633141 0.2398770561 0 -1.6228276333 -1.8665799888 0.2965811857 0 -0.3043645071 -1.1371320578 1.0118255192 0 -2.5924629555 1.354256817 0.4614878013 0 1.2287085044 2.511240504 -2.6010117531 0 2.7549635257 1.0732412609 -1.07169641 0 0.0165626962 -0.2158269379 2.142641112 0 -0.5935094691 0.5482260509 2.1615290297 0 -3.1734720191 -1.747685877 0.3954533096 0 -3.6953475488 -2.2718591425 -0.2199899622 0 0.9190230895 0.1634282509 2.1585220563 0 -3.306481943 -0.7940429333 0.1608983895 0 1.2498310753 2.087466848 -1.7371551445 0 0.6055338396 1.3543020598 -1.7655010088 0 -2.9664595082 0.8326167341 -0.2742763194 0 -2.2225862849 0.7190554232 -0.8830000184 0 3.1958450887 0.4066242985 -0.5168934922 0 2.7500771221 -0.4214955663 -0.7536249435 0 2.4516045205 1.1057054039 1.9188598908 0 3.1622449977 1.1224848022 2.5671148328 0 2.8439155958 0.8042468889 1.0528151154 0 0.7566846111 3.1253877029 0.8784668852 0 1.4400338873 2.5991130219 1.3329947347 0 0.9084480532 2.9609685261 -0.068685389 0 -1.5133315057 2.0991265612 1.7815472052 0 -1.9174296298 2.6541261634 2.4557976706 0 -0.7258257881 2.5966333793 1.4263143621 Gaussian 16 29-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1341,-1.3876,-1.1362;1.2528,-1.5231,-1.1629;-.4517,.011,-1.3699;-.7949,-2.1661,-2.0472;-.6142,-1.7504,.2399;-1.6228,-1.8666,.2966;-.3044,-1.1371,1.0118;-2.5925,1.3543,.4615;1.2287,2.5112,-2.601;2.755,1.0732,-1.0717;.0166,-.2158,2.1426;-.5935,.5482,2.1615;-3.1735,-1.7477,.3955;-3.6953,-2.2719,-.22;.919,.1634,2.1585;-3.3065,-.794,.1609;1.2498,2.0875,-1.7372;.6055,1.3543,-1.7655;-2.9665,.8326,-.2743;-2.2226,.7191,-.883;3.1958,.4066,-.5169;2.7501,-.4215,-.7536;2.4516,1.1057,1.9189;3.1622,1.1225,2.5671;2.8439,.8042,1.0528;.7567,3.1254,.8785;1.44,2.5991,1.333;.9084,2.961,-.0687;-1.5133,2.0991,1.7815;-1.9174,2.6541,2.4558;-.7258,2.5966,1.4263; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #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 9Agua-BF3 CONF83 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 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 747 A 669 A 669 952 747 61 61 1098.0999652007 31 31 31 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) -0.0339919400 0.000000 1.393723 0.000000 1.453130 2.302516 0.000000 1.368409 2.321249 2.305687 0.000000 1.501918 2.346275 2.391729 2.331562 0.000000 2.121008 3.243007 2.770229 2.503706 1.016879 0.000000 2.169293 2.702413 2.648162 3.264501 1.033420 1.667937 0.000000 4.014217 5.069864 3.121096 4.681634 3.687992 3.367666 3.427139 0.000000 4.382203 4.283056 3.254302 5.126296 5.443183 5.974330 5.358501 5.031786 0.000000 3.795593 3.000976 3.391171 4.903682 4.587402 5.447916 4.311183 5.569972 2.595400 0.000000 3.485208 3.763472 3.550910 4.692194 2.524516 2.969937 1.493500 3.478283 5.604323 4.415031 0.000000 3.851441 4.330230 3.574909 5.012128 2.996112 3.220064 2.060547 2.745112 5.464037 4.684192 0.977917 0.000000 3.422497 4.697922 3.690206 3.435026 2.563993 1.558335 2.997410 3.156577 6.818831 6.727296 3.946591 3.878974 0.000000 3.782050 5.092499 4.129778 3.429681 3.158620 2.174037 3.782029 3.850907 7.265923 7.315847 4.856704 4.821402 0.962228 0.000000 3.790787 3.739995 3.788428 5.104128 3.113613 3.748168 2.122038 4.077810 5.316135 3.825278 0.979041 1.560716 4.848637 5.734140 0.000000 3.478337 4.803194 3.337858 3.614753 2.858171 2.000859 3.139187 2.283718 6.254678 6.461204 3.912066 3.628282 0.991031 1.574876 4.770969 0.000000 3.788454 3.655940 2.709566 4.729650 4.702364 5.293651 4.513364 4.487187 0.962434 1.933110 4.677492 4.578963 6.230732 6.764636 4.357483 5.715391 0.000000 2.908780 3.010219 1.754610 3.799155 3.892075 4.426269 3.840404 3.897007 1.557219 2.276051 4.252736 4.184379 5.345366 5.833972 4.112714 4.861097 0.976449 0.000000 3.700610 4.913334 2.863470 4.105035 3.531182 3.068695 3.552565 0.976387 5.082412 5.781735 3.979842 3.412465 2.673828 3.189357 4.632850 1.717852 4.635922 3.905770 0.000000 2.977220 4.145313 1.968357 3.423126 3.153692 2.904588 3.273434 1.532298 4.251462 4.993702 3.878440 3.457200 2.936569 3.399144 4.407867 2.134015 3.828814 3.029952 0.967878 0.000000 3.832923 2.813660 3.766811 4.988627 4.443172 5.389694 4.119664 5.946406 3.555641 0.972914 4.191468 4.642543 6.785398 7.399389 3.521493 6.646899 2.846268 3.027677 6.181774 5.439765 0.000000 3.065647 1.903408 3.289128 4.157344 3.751177 4.723717 3.599801 5.759560 3.785280 1.528212 3.987826 4.540711 6.177993 6.726969 3.489340 6.136534 3.084309 2.962502 5.872083 5.103428 0.969811 0.000000 4.715496 4.224336 4.521482 6.080607 4.513900 5.297855 3.667206 5.256266 4.888788 3.006078 2.779560 3.105220 6.488767 7.332642 1.814974 6.313084 3.971720 4.128473 5.851482 5.463330 2.641118 3.092508 0.000000 5.557073 4.955621 5.458613 6.911243 5.284966 6.081673 4.420653 6.132214 5.690056 3.661864 3.444789 3.820990 7.286652 8.143470 2.473617 7.162917 4.807833 5.036077 6.761549 6.407999 3.166179 3.685250 0.962043 0.000000 4.297046 3.585756 4.166548 5.627935 4.375557 5.258992 3.698959 5.496034 4.344326 2.143320 3.197217 3.620868 6.569128 7.337876 2.310508 6.416965 3.460013 3.640854 5.960070 5.424397 1.657089 2.185057 0.997406 1.579782 0.000000 5.021893 5.101138 4.026770 6.242315 5.104908 5.560612 4.394620 3.811504 3.564654 3.465193 3.648237 3.179785 6.279035 7.082194 3.230805 5.690884 2.856913 3.185931 4.521882 4.215360 3.910014 4.383802 2.834482 3.556666 3.126440 0.000000 4.946586 4.822563 4.193186 6.255204 4.932823 5.513410 4.135892 4.309318 3.940658 3.136856 3.256637 3.004647 6.407658 7.246397 2.624025 5.951196 3.118297 3.441892 5.012087 4.675472 3.363327 3.897983 1.896518 2.582536 2.295850 0.974950 0.000000 4.597442 4.628459 3.499361 5.753473 4.960880 5.463149 4.408270 3.888314 2.591814 2.824742 3.972084 3.612625 6.248914 6.971392 3.575863 5.649642 1.913985 2.356336 4.425727 3.936071 3.457998 3.911752 3.126287 3.925184 3.107289 0.973223 1.542151 0.000000 4.751088 5.426002 3.926718 5.776464 4.243082 4.236029 3.539413 1.860622 5.186082 5.235626 2.798209 1.842756 4.413082 5.279475 3.131355 3.769923 4.473977 4.198322 2.818162 3.083415 5.506699 5.563927 4.089799 4.840657 4.603625 2.649856 3.028787 3.167199 0.000000 5.693709 6.371360 4.875514 6.691157 5.099826 5.018545 4.365853 2.474389 5.957342 6.064130 3.474914 2.504830 5.019822 5.881000 3.786478 4.368741 5.285215 5.086674 3.445528 3.871071 6.327222 6.445577 4.666301 5.306733 5.297247 3.140214 3.540660 3.801677 0.962254 0.000000 4.773966 5.252710 3.818324 5.895214 4.507380 4.690542 3.780269 2.441050 4.477371 4.547161 2.995697 2.180372 5.091832 5.935537 3.026903 4.444969 3.764307 3.674723 3.320272 3.331445 4.894047 5.093441 3.544225 4.311802 4.011883 1.666600 2.167871 2.244686 0.996930 1.575773 0.000000 BF3H18O9 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2295,-1.4905,-.006;.2401,-2.3865,-.4067;.6853,-.6724,1.0646;2.3901,-2.0817,.4136;1.5442,-.5899,-1.1661;2.3848,-.0347,-1.028;.7825,.0306,-1.4867;1.176,2.4078,.9504;-1.8689,-1.0012,3.0541;-2.4976,-1.7686,.6558;-.2439,1.0295,-1.9101;-.2317,1.8175,-1.3311;3.4968,.9904,-.6525;4.3383,.6358,-.3493;-1.1741,.7247,-1.9258;3.076,1.4548,.1153;-1.8042,-.7316,2.1325;-.8599,-.7798,1.8889;1.9254,1.8968,1.3119;1.5379,1.0383,1.5348;-2.5514,-2.0616,-.2704;-1.6626,-2.4022,-.4563;-2.8792,.2127,-1.5725;-3.57,.1968,-2.2419;-2.83,-.6993,-1.1718;-2.5655,1.6918,.825;-2.8714,1.2757,-.0019;-2.3956,.9467,1.4276;-.3707,2.982,.0903;-.5241,3.9265,-.0117;-1.2084,2.5876,.4597; 0.5417231 0.4151079 0.3265748 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= 669 RedAO= T EigKep= 3.75D-05 NBF= 669 NBsUse= 669 1.00D-06 EigRej= -1.00D+00 NBFU= 669 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= 732 732 732 732 732 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.00579808944 -1013.04803036213 -0.042232272695 -1013.04823535963 -0.000204997498 -1013.04851966212 -0.000284302495 -1013.04853735807 -0.000017695948 -1013.04853873181 -0.000001373741 -1013.04853884054 -0.000000108725 -1013.04853885465 -0.000000014116 -1013.04853885488 -0.000000000223 -1013.04853885498 -0.000000000102 -1013.04853885 10 1.009733427630e+03 -4.598064622421e+03 1.477216682675e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414448408 LenY= 1413889652 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. PT3220.500S Thu Sep 29 21:18:07 2022 -24.66444 -24.65420 -24.64261 -19.17162 -19.16543 -19.15138 -19.15116 -19.14618 -19.13944 -19.13651 -19.13350 -19.12989 -6.86624 -1.21046 -1.16978 -1.16397 -1.07324 -1.05453 -1.04559 -1.04073 -1.03578 -1.02418 -1.02222 -1.01590 -1.01332 -0.60227 -0.59362 -0.57969 -0.56832 -0.56503 -0.56004 -0.55270 -0.54621 -0.54418 -0.54352 -0.53035 -0.51579 -0.50060 -0.46354 -0.45755 -0.44056 -0.43745 -0.43059 -0.42838 -0.41736 -0.41391 -0.40751 -0.40324 -0.39409 -0.39109 -0.38324 -0.37786 -0.37565 -0.35918 -0.34998 -0.34905 -0.34534 -0.34047 -0.33501 -0.33200 -0.32707 -0.02163 0.00404 0.00891 0.01893 0.04021 0.05253 0.06187 0.06996 0.07260 0.08648 0.09683 0.09943 0.11044 0.11424 0.11930 0.12367 0.13429 0.13730 0.14685 0.14859 0.15619 0.15993 0.16513 0.17342 0.17859 0.18013 0.19126 0.19247 0.19537 0.19895 0.20418 0.20887 0.21379 0.21972 0.22392 0.22962 0.23102 0.23306 0.24006 0.24460 0.24655 0.24923 0.25539 0.25799 0.26111 0.26619 0.27482 0.27921 0.28407 0.28624 0.28789 0.29277 0.29641 0.30156 0.30855 0.32038 0.32804 0.33176 0.34226 0.36214 0.37061 0.37421 0.38316 0.38798 0.39937 0.41278 0.41901 0.43141 0.43454 0.43927 0.44876 0.45354 0.46162 0.47094 0.48405 0.48928 0.49544 0.49824 0.50713 0.51127 0.51874 0.52688 0.53427 0.53900 0.54260 0.54512 0.55475 0.56417 0.57293 0.58284 0.58641 0.58998 0.60238 0.60705 0.61286 0.62370 0.63644 0.64244 0.65473 0.65552 0.67063 0.67467 0.68303 0.69749 0.70055 0.70988 0.71269 0.72684 0.73720 0.74258 0.76053 0.76458 0.78596 0.78898 0.80623 0.80772 0.81176 0.82204 0.82798 0.83769 0.84852 0.85400 0.85982 0.86736 0.87644 0.87857 0.89169 0.89821 0.90344 0.90963 0.92202 0.93145 0.93538 0.94316 0.95881 0.96027 0.96406 0.97044 0.97705 0.98384 0.98807 0.99048 0.99642 1.00889 1.01621 1.02680 1.03065 1.03562 1.04291 1.05156 1.05694 1.06432 1.07706 1.07869 1.08494 1.08795 1.09050 1.09659 1.10976 1.11220 1.12309 1.12635 1.12887 1.13250 1.15224 1.16163 1.16509 1.16907 1.19161 1.19522 1.20175 1.20996 1.21439 1.21825 1.22884 1.24358 1.24677 1.25620 1.26127 1.26914 1.28108 1.28455 1.29069 1.29678 1.30683 1.32037 1.32342 1.33058 1.34325 1.35614 1.36287 1.36830 1.38245 1.38406 1.39169 1.39681 1.40215 1.40283 1.40988 1.41996 1.42857 1.44154 1.44960 1.45220 1.45993 1.46459 1.48588 1.49541 1.49695 1.50613 1.51309 1.52112 1.53306 1.53588 1.54240 1.54856 1.56635 1.57823 1.60168 1.60802 1.61754 1.62542 1.63619 1.64046 1.65580 1.66688 1.67195 1.68970 1.69630 1.71058 1.72494 1.73361 1.75085 1.77800 1.80033 1.81683 1.82093 1.84181 1.86077 1.86770 1.87958 1.90939 1.93183 1.96644 1.97675 2.00099 2.00832 2.01934 2.03409 2.07430 2.08361 2.08902 2.10977 2.12250 2.14770 2.15906 2.17110 2.20383 2.20764 2.22226 2.24495 2.25264 2.26220 2.28778 2.32535 2.33707 2.36660 2.43755 2.52846 2.60200 2.62423 2.64737 2.67673 2.70370 2.70425 2.72446 2.72855 2.75797 2.76782 2.78750 2.80119 2.80711 2.82181 2.82784 2.84091 2.87268 2.88305 2.89329 2.96967 2.99041 2.99656 3.02499 3.06195 3.08807 3.12050 3.14595 3.15918 3.17103 3.18465 3.19707 3.22135 3.22837 3.25138 3.26923 3.28734 3.30201 3.30911 3.31871 3.32899 3.34882 3.35199 3.35439 3.35732 3.37176 3.38461 3.39860 3.40583 3.41114 3.41607 3.42887 3.43713 3.44732 3.45439 3.46077 3.46926 3.47676 3.48646 3.49391 3.50933 3.51130 3.52080 3.53225 3.54257 3.56648 3.57070 3.57995 3.59216 3.63042 3.65772 3.70940 3.74876 3.78429 3.80323 3.81155 3.83449 3.88032 3.90928 3.93634 3.94761 4.00197 4.01779 4.02343 4.02866 4.08562 4.09335 4.10808 4.13307 4.13939 4.14369 4.16632 4.17213 4.17536 4.19904 4.21623 4.24014 4.24890 4.26676 4.27939 4.30812 4.31555 4.33284 4.33986 4.34599 4.35932 4.36534 4.37747 4.40976 4.61150 4.61627 4.62435 4.63237 4.65024 4.67368 4.68767 4.69375 4.69515 4.70996 4.71272 4.71856 4.72376 4.74777 4.75787 4.77476 4.79152 4.80695 4.81853 4.82746 4.83701 4.84509 4.85257 4.86084 4.86980 4.88183 4.90216 4.91250 4.95118 4.98164 4.98750 5.01875 5.05058 5.07097 5.07775 5.08886 5.09136 5.09616 5.09926 5.12042 5.14318 5.14368 5.15720 5.15979 5.17049 5.19471 5.19700 5.21105 5.22390 5.23281 5.24400 5.26231 5.26569 5.26786 5.27417 5.28381 5.28992 5.29678 5.30317 5.30437 5.32639 5.33716 5.34314 5.35335 5.36882 5.38176 5.39268 5.39653 5.41526 5.42886 5.43488 5.44293 5.45205 5.46462 5.46720 5.48377 5.49146 5.49916 5.52257 5.52743 5.54577 5.54792 5.56423 5.56854 5.57717 5.58648 5.59128 5.60249 5.60413 5.60910 5.61830 5.63318 5.63840 5.69478 5.71519 5.71924 5.73697 5.74565 5.75083 5.75413 5.77614 5.78310 5.80717 5.81803 5.84522 5.85804 5.86844 5.87766 5.93294 6.09501 6.40140 6.48600 6.49994 6.52241 6.54321 6.61399 6.64326 6.64812 6.65599 6.65660 6.69626 6.71204 6.73968 6.74962 6.75937 6.82945 6.86796 6.89510 6.90873 6.92093 6.92598 6.94286 6.96641 6.98187 6.99299 7.00118 7.00547 7.01482 7.01987 7.02458 7.04926 7.06376 7.06970 7.07652 7.10317 7.11447 7.13936 7.16109 7.18518 7.24204 7.32891 7.37305 7.43182 7.45542 7.48560 7.65976 8.01489 8.04895 14.33500 14.34964 14.35711 14.37226 14.38065 14.38342 14.38461 14.38737 14.39686 14.40528 14.40890 14.41090 14.42278 14.42924 14.43260 14.43752 14.44454 14.45472 14.45777 14.46271 14.46634 14.47771 14.48055 14.48650 14.49837 14.51094 14.60351 14.64940 14.65254 14.65621 14.67028 14.67111 14.67658 14.68566 14.69175 14.77626 14.94275 15.02195 15.02387 15.02703 15.03906 15.05519 15.07345 15.08434 15.08818 16.00934 19.34246 19.35318 19.36319 19.37233 19.37567 19.39074 19.42811 19.44100 19.46351 19.47630 19.52055 19.58086 19.60329 19.62575 19.65214 49.99982 50.00255 50.00850 50.02162 50.03934 50.05073 50.06967 50.08498 50.11150 66.98690 67.05862 67.09033 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 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.034636 -0.396733 -0.440148 -0.308180 -1.039308 0.529424 0.661269 0.376037 0.276470 0.310050 -0.745123 0.360208 -0.684818 0.229159 0.385175 0.440447 -0.649515 0.358217 -0.660987 0.285436 -0.626752 0.325222 -0.747704 0.274025 0.466997 -0.657502 0.322777 0.334204 -0.762310 0.259120 0.490207 -0.00000 -2.4132 2.5441 0.8387 3.6055 -75.2645 -84.3660 -75.0539 1.3350 2.1171 -5.0887 2.9636 -6.1378 3.1742 1.3350 2.1171 -5.0887 32.3073 60.2064 32.5264 -13.8665 1.3258 -23.5928 -42.0710 -26.1177 -2.8154 13.6210 -1746.6592 -1209.9734 -626.0889 -0.8397 111.3030 -45.5081 -33.2402 -9.6091 -42.3351 -697.5564 -397.2763 -370.6452 -30.5180 -9.1840 3.7645 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-005 LAMSABHI 29-Sep-2022 0 Single Point 9Agua-BF3 CONF83 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0485389 RMSD=2.724e-09 Dipole=0.073765,1.3130413,0.5316452 Quadrupole=0.3435238,-3.9871913,3.6436676,3.38488,1.9122591,-1.9079095 PG=C01 [X(B1F3H18O9)] 0 -0.1340999632 -1.3875868443 -1.1362232052 0 1.2527640728 -1.5230897536 -1.1628987484 0 -0.4517120664 0.0110148967 -1.3699400548 0 -0.7948608013 -2.1660845993 -2.0472001458 0 -0.6142045493 -1.7503633141 0.2398770561 0 -1.6228276333 -1.8665799888 0.2965811857 0 -0.3043645071 -1.1371320578 1.0118255192 0 -2.5924629555 1.354256817 0.4614878013 0 1.2287085044 2.511240504 -2.6010117531 0 2.7549635257 1.0732412609 -1.07169641 0 0.0165626962 -0.2158269379 2.142641112 0 -0.5935094691 0.5482260509 2.1615290297 0 -3.1734720191 -1.747685877 0.3954533096 0 -3.6953475488 -2.2718591425 -0.2199899622 0 0.9190230895 0.1634282509 2.1585220563 0 -3.306481943 -0.7940429333 0.1608983895 0 1.2498310753 2.087466848 -1.7371551445 0 0.6055338396 1.3543020598 -1.7655010088 0 -2.9664595082 0.8326167341 -0.2742763194 0 -2.2225862849 0.7190554232 -0.8830000184 0 3.1958450887 0.4066242985 -0.5168934922 0 2.7500771221 -0.4214955663 -0.7536249435 0 2.4516045205 1.1057054039 1.9188598908 0 3.1622449977 1.1224848022 2.5671148328 0 2.8439155958 0.8042468889 1.0528151154 0 0.7566846111 3.1253877029 0.8784668852 0 1.4400338873 2.5991130219 1.3329947347 0 0.9084480532 2.9609685261 -0.068685389 0 -1.5133315057 2.0991265612 1.7815472052 0 -1.9174296298 2.6541261634 2.4557976706 0 -0.7258257881 2.5966333793 1.4263143621