Gaussian 16 GINC-CIBELES2-130 LAMSABHI Optimization 9-agua-BF3/ CONF31 water EM64L-G16RevC.01 14-Mar-2024 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 scrf=(smd,Solvent=Water) opt 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 0 1 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3804,-1.0141,1.2553;-.0245,-.7091,-.0699;-.4737,-2.0138,1.7739;1.7118,-1.518,1.2105;.3935,.0584,2.9643;-1.1866,1.2017,1.4511;-.0206,.6817,-2.7617;-.8478,2.533,-.0148;-2.3936,-3.1258,-.5482;-2.2754,1.174,.3377;-1.9032,-2.3135,.6667;-1.4939,.8208,-2.2511;4.2568,-.3521,-.5307;2.8925,-.8084,.0577;-2.7154,-.8064,-.7666;-3.758,.1965,-1.3442;2.5292,1.3905,.0786;1.4775,1.4282,1.2109;.7469,2.5664,-.2994;-.3412,2.2677,-1.5484;2.088,-.3693,-2.2604;.7911,-.9344,-1.7261;.3003,.2221,2.0206;-1.7814,1.7766,.9291;-2.5992,-2.3529,-.0136;-.7459,1.3325,-2.6153;3.3091,-.191,-.574;-2.8318,.1212,-1.0917;1.9174,1.992,.543;-.1485,2.8522,-.7025;1.1896,-.5962,-2.5429; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6127299/Gau-115902.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6127299/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/water/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 9-agua-BF3/ CONF31 water 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 -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 4 5 6 6 7 7 8 8 9 10 10 11 12 12 13 14 15 15 16 17 17 18 18 19 19 20 20 21 22 2 3 4 23 11 14 23 23 24 26 31 24 30 25 24 28 25 26 28 27 27 25 28 28 27 29 23 29 29 30 26 30 31 31 1.4188 1.4134 1.4242 1.4561 1.8328 1.7963 0.9623 1.8694 0.9782 0.9854 1.7735 1.528 1.0313 0.962 0.9782 1.8605 0.9741 0.9767 1.9036 0.9623 0.9767 1.724 0.9898 0.9629 1.8803 0.9756 1.8698 0.9785 1.5523 1.0227 1.4754 1.0461 0.9687 0.9697 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A48 2 2 2 3 3 4 1 1 23 26 24 26 4 27 23 1 1 1 5 5 6 6 6 8 9 9 11 7 7 12 13 13 14 10 10 10 12 12 15 17 17 18 8 8 19 7 7 21 1 1 1 1 1 1 3 4 6 7 10 12 14 17 18 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 31 31 31 3 4 23 4 23 23 11 14 24 31 28 28 27 29 29 5 6 18 6 18 18 8 10 10 11 15 15 12 20 20 14 17 17 12 15 16 15 16 16 18 19 19 19 20 20 21 22 22 108.8004 108.2656 107.0218 109.037 111.9866 111.6099 111.4283 119.6652 162.5902 163.6974 164.6049 163.3141 160.9434 160.7227 161.8619 111.4485 109.1755 106.5827 117.7047 118.2582 91.7669 104.4256 105.5248 103.8929 105.5369 119.5015 108.4816 105.8454 108.9112 105.8138 106.5603 122.2597 97.4912 92.8538 104.0518 116.4188 117.5035 119.1803 105.8133 104.5676 116.2759 104.1636 104.1412 103.9686 108.89 120.0009 94.2879 102.5514 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 24 3 25 29 26 24 3 25 29 26 8 11 15 19 20 8 11 15 19 20 30 25 28 30 30 30 25 28 30 30 2 7 1 2 1 2 7 1 2 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 168.3985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 170.4487 179.0917 172.6868 174.4695 178.7376 181.4559 187.6097 170.1173 186.2458 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 23 2 3 23 2 2 2 3 3 3 4 4 4 1 1 1 24 24 24 23 23 31 31 26 26 22 6 6 10 10 28 28 24 24 24 28 28 26 26 26 4 4 9 9 9 11 11 11 29 29 27 27 29 29 29 23 23 7 7 12 12 17 17 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 4 6 6 6 6 6 7 7 7 7 21 24 24 24 24 10 10 10 10 10 12 12 12 12 12 14 14 25 25 25 25 25 25 17 17 17 17 18 18 18 18 18 26 26 26 26 29 29 29 29 3 3 3 4 4 4 23 23 23 23 23 23 23 23 23 25 25 14 23 23 23 24 24 26 26 31 31 31 30 30 30 30 24 24 28 28 28 26 26 28 28 28 27 27 28 28 28 28 28 28 27 27 29 29 23 23 23 29 29 30 30 30 30 30 30 30 30 11 11 11 14 14 14 5 6 18 5 6 18 5 6 18 9 15 27 1 5 18 8 10 12 20 21 22 7 19 20 19 20 6 8 12 15 16 7 20 10 15 16 13 17 10 12 16 10 12 16 13 14 18 19 1 5 6 17 19 8 19 8 19 8 20 8 20 -9.3996 -127.2854 108.6958 37.8163 156.0385 -79.7204 168.8232 37.1045 -60.8055 49.6744 -82.0443 -179.9543 -72.8932 155.3881 57.4781 99.1849 -27.4365 16.1962 -77.4353 154.2567 30.807 -17.6613 91.5328 -52.871 60.4996 -91.1077 16.0457 102.5325 -10.6431 100.8668 -119.2853 -7.7753 -90.2726 19.3034 -9.9532 109.3293 -134.6935 112.0114 -3.4907 -1.0974 -108.5568 121.4552 154.695 27.7713 -149.7443 -49.7599 88.9805 -27.7042 72.2802 -148.9794 -134.4916 -19.4705 20.7855 -93.4353 56.3234 -177.2911 -54.2903 -83.1852 39.3163 -111.4565 -2.7296 0.6152 109.3421 124.6344 16.8645 12.2056 -95.5643 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1120.2934653077 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= 1.55D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 29 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00029 0.00174 0.00255 0.00397 0.00597 0.00654 0.00690 0.00877 0.00961 0.00985 0.01119 0.01180 0.01446 0.01886 0.02096 0.02276 0.02554 0.02863 0.03223 0.03491 0.03934 0.04236 0.04492 0.04765 0.05040 0.05148 0.05252 0.05454 0.05708 0.05900 0.05973 0.06193 0.06332 0.06503 0.06554 0.06581 0.06790 0.07090 0.07275 0.07617 0.08261 0.08638 0.08861 0.09013 0.09546 0.09722 0.09933 0.10559 0.10712 0.11282 0.11526 0.12132 0.13068 0.13523 0.13759 0.15373 0.16000 0.16603 0.17431 0.18091 0.18490 0.18872 0.20502 0.28037 0.34653 0.38199 0.38915 0.39774 0.41320 0.41784 0.46356 0.47483 0.48121 0.49395 0.49667 0.50588 0.51085 0.51599 0.52066 0.53460 0.54876 0.54980 0.55000 0.55426 0.56618 0.58861 3.09027 -2.41731365e-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 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 2.66983 2.70247 2.70569 2.72635 3.58220 3.63370 1.82304 3.48120 1.85425 1.85754 3.44608 2.92473 1.94374 1.82481 1.85781 3.42439 1.83728 1.85412 3.50224 1.82456 1.83876 3.36669 1.86218 1.82433 3.46383 1.85211 3.45045 1.85709 2.90785 1.94448 2.90113 1.94704 1.84665 1.83119 1.88845 1.88973 1.88953 1.87620 1.95849 1.95920 1.90208 1.99034 2.91159 3.00885 2.94323 2.93737 2.78387 2.87774 2.91273 1.96267 1.95733 1.89245 2.06222 1.96684 1.58459 1.73675 1.82990 1.73508 1.82784 1.90417 1.82955 1.83794 1.86126 1.75896 1.84806 2.10360 1.67190 1.61269 1.80314 2.02890 2.10116 2.05407 1.84613 1.80866 1.91841 1.72394 1.81040 1.81037 1.88377 1.91909 1.56175 1.77967 2.96364 3.10757 3.08716 3.05708 3.07001 3.13571 3.20155 3.21906 2.97756 3.27833 -0.26916 -2.30642 1.81440 0.68122 2.71765 -1.40360 3.02290 0.64910 -1.07360 0.93998 -1.43382 3.12666 -1.17535 2.73403 1.01133 1.58657 -0.41449 0.21959 -1.42693 2.53014 0.49820 -0.22159 1.56687 -0.60692 1.25207 -1.53237 0.25751 1.63798 -0.24298 1.68641 -2.09275 -0.16336 -1.43070 0.35901 -0.17521 1.95441 -2.31552 2.10154 0.16850 -0.24948 -2.11633 1.87037 2.80153 0.63671 -2.58482 -0.85536 1.57640 -0.63350 1.09596 -2.75547 -2.37877 -0.41900 0.22927 -1.59917 0.92377 3.10800 -1.06072 -1.22897 0.74473 -1.89630 -0.01068 0.00172 1.88734 2.14234 0.26315 0.27674 -1.60245 0.00006 0.00000 -0.00003 -0.00002 0.00000 0.00001 0.00002 0.00001 0.00001 0.00002 -0.00000 0.00003 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00003 0.00002 -0.00000 -0.00002 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00010 -0.00002 -0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00000 -0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00004 0.00002 -0.00001 -0.00000 -0.00003 -0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00002 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0.00012 -0.00004 -0.00000 -0.00037 0.00017 -0.00018 0.00006 -0.00003 0.00002 -0.00028 -0.00018 -0.00020 -0.00017 -0.00007 -0.00001 -0.00019 -0.00009 -0.00003 -0.00019 -0.00009 -0.00003 0.00003 -0.00026 0.00039 -0.00027 -0.00010 -0.00038 0.00018 0.00040 0.00233 0.00234 -0.00296 -0.00284 0.00033 0.00018 -0.00007 0.00008 -0.00017 0.00070 0.00075 -0.00062 -0.00061 -0.00067 0.00108 0.00102 -0.00096 -0.00085 -0.00074 -0.00013 -0.00027 0.00002 0.00001 -0.00020 0.00013 0.00012 -0.00009 0.00018 0.00019 -0.00023 -0.00035 0.00008 0.00003 0.00012 -0.00003 0.00016 -0.00013 -0.00026 -0.00010 -0.00023 -0.00002 0.00013 -0.00022 -0.00007 0.00003 -0.00001 -0.00005 0.00002 0.00026 0.00052 0.00001 0.00014 -0.00001 0.00002 -0.00013 0.00002 -0.00001 0.00002 -0.00000 0.00001 -0.00000 -0.00000 0.00029 0.00001 -0.00001 0.00003 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00017 0.00005 0.00016 -0.00002 0.00003 -0.00000 -0.00000 -0.00002 -0.00000 0.00002 0.00001 0.00000 -0.00006 0.00008 0.00009 -0.00031 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0.00002 -0.00011 -0.00016 0.00017 0.00036 0.00087 0.00003 0.00047 -0.00001 0.00006 -0.00038 0.00001 0.00000 0.00005 0.00002 0.00010 -0.00001 -0.00001 0.00072 0.00004 -0.00004 -0.00011 -0.00001 0.00003 0.00015 0.00001 0.00001 0.00002 -0.00035 0.00011 0.00019 -0.00003 0.00008 0.00002 0.00004 0.00002 -0.00006 0.00006 0.00000 -0.00006 -0.00015 0.00021 0.00013 -0.00067 -0.00047 -0.00029 -0.00041 0.00002 0.00001 -0.00019 -0.00004 -0.00016 0.00001 0.00044 -0.00000 -0.00011 0.00014 0.00025 -0.00015 0.00039 0.00064 -0.00007 0.00008 0.00001 -0.00008 0.00026 0.00006 0.00016 -0.00023 0.00030 0.00002 -0.00011 -0.00008 0.00020 0.00018 -0.00001 -0.00009 -0.00013 -0.00030 -0.00027 0.00051 -0.00008 0.00015 -0.00057 -0.00011 0.00006 0.00010 0.00007 0.00009 -0.00044 0.00039 -0.00011 0.00004 -0.00004 -0.00000 -0.00042 -0.00032 -0.00032 -0.00040 -0.00018 -0.00009 -0.00042 -0.00020 -0.00011 -0.00045 -0.00023 -0.00014 0.00034 -0.00017 0.00095 -0.00062 -0.00029 -0.00081 0.00052 0.00078 0.00485 0.00487 -0.00529 -0.00521 0.00046 0.00019 -0.00017 0.00001 -0.00035 0.00134 0.00133 -0.00110 -0.00108 -0.00119 0.00216 0.00209 -0.00199 -0.00183 -0.00157 -0.00044 -0.00072 -0.00029 -0.00022 -0.00061 -0.00004 0.00003 -0.00036 0.00031 0.00035 -0.00047 -0.00061 0.00040 0.00034 0.00047 -0.00019 0.00006 -0.00015 -0.00037 -0.00018 -0.00039 -0.00016 0.00004 -0.00044 -0.00024 2.66986 2.70236 2.70552 2.72652 3.58255 3.63457 1.82307 3.48166 1.85424 1.85759 3.44571 2.92474 1.94374 1.82486 1.85783 3.42449 1.83728 1.85411 3.50296 1.82460 1.83871 3.36658 1.86217 1.82436 3.46398 1.85212 3.45046 1.85711 2.90749 1.94459 2.90132 1.94701 1.84673 1.83121 1.88849 1.88975 1.88948 1.87626 1.95850 1.95914 1.90194 1.99055 2.91172 3.00817 2.94275 2.93707 2.78346 2.87776 2.91274 1.96248 1.95729 1.89228 2.06223 1.96728 1.58458 1.73664 1.83004 1.73533 1.82770 1.90456 1.83019 1.83787 1.86134 1.75896 1.84799 2.10386 1.67197 1.61285 1.80291 2.02920 2.10118 2.05396 1.84604 1.80886 1.91859 1.72394 1.81030 1.81024 1.88347 1.91883 1.56226 1.77959 2.96380 3.10700 3.08706 3.05714 3.07011 3.13578 3.20164 3.21862 2.97795 3.27822 -0.26912 -2.30646 1.81439 0.68080 2.71732 -1.40393 3.02250 0.64891 -1.07369 0.93956 -1.43402 3.12656 -1.17580 2.73380 1.01120 1.58691 -0.41465 0.22054 -1.42755 2.52984 0.49739 -0.22107 1.56765 -0.60206 1.25694 -1.53766 0.25230 1.63844 -0.24279 1.68624 -2.09274 -0.16371 -1.42936 0.36034 -0.17632 1.95333 -2.31671 2.10370 0.17059 -0.25147 -2.11815 1.86880 2.80109 0.63598 -2.58510 -0.85558 1.57579 -0.63354 1.09599 -2.75583 -2.37846 -0.41865 0.22880 -1.59978 0.92417 3.10834 -1.06025 -1.22916 0.74479 -1.89646 -0.01105 0.00154 1.88695 2.14218 0.26319 0.27629 -1.60270 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000016 0.001763 0.000391 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.029347e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 3 4 5 6 6 7 7 8 8 9 10 10 11 12 12 13 14 15 15 16 17 17 18 18 19 19 20 20 21 22 2 3 4 23 11 14 23 23 24 26 31 24 30 25 24 28 25 26 28 27 27 25 28 28 27 29 23 29 29 30 26 30 31 31 1.4128 1.4301 1.4318 1.4427 1.8956 1.9229 0.9647 1.8422 0.9812 0.983 1.8236 1.5477 1.0286 0.9656 0.9831 1.8121 0.9722 0.9812 1.8533 0.9655 0.973 1.7816 0.9854 0.9654 1.833 0.9801 1.8259 0.9827 1.5388 1.029 1.5352 1.0303 0.9772 0.969 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 2 2 3 3 4 1 1 23 26 24 26 4 27 23 1 1 1 5 5 6 6 6 8 9 9 11 7 7 12 13 13 14 10 10 10 12 12 15 17 17 18 8 8 19 7 7 21 1 1 1 1 1 1 3 4 6 7 10 12 14 17 18 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 31 31 31 3 4 23 4 23 23 11 14 24 31 28 28 27 29 29 5 6 18 6 18 18 8 10 10 11 15 15 12 20 20 14 17 17 12 15 16 15 16 16 18 19 19 19 20 20 21 22 22 108.2001 108.2735 108.2623 107.4983 112.2135 112.254 108.9813 114.0383 166.8217 172.3943 168.6344 168.2987 159.5041 164.8823 166.887 112.4527 112.1468 108.4293 118.1562 112.6917 90.7901 99.5085 104.8457 99.4129 104.7277 109.1007 104.8252 105.3062 106.6421 100.7807 105.8863 120.5273 95.7931 92.4003 103.3124 116.2473 120.3877 117.6893 105.7754 103.6283 109.9166 98.7747 103.7282 103.7268 107.932 109.956 89.4818 101.9678 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A49 A50 A51 A52 A53 A54 A55 A56 A57 24 3 25 29 26 24 3 25 29 8 11 15 19 20 8 11 15 19 30 25 28 30 30 30 25 28 30 2 7 1 2 1 2 7 1 2 -1 -1 -1 -1 -1 -2 -2 -2 -2 169.8042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.0506 176.8814 175.1576 175.8987 179.663 183.4351 184.4384 170.6014 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2 4 23 2 3 23 2 2 2 3 3 3 4 4 4 1 1 1 24 24 24 23 23 31 31 26 26 22 6 6 10 10 28 28 24 24 24 28 28 26 26 26 4 4 9 9 9 11 11 11 29 29 27 27 29 29 29 23 23 7 7 12 12 17 17 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 4 6 6 6 6 6 7 7 7 7 21 24 24 24 24 10 10 10 10 10 12 12 12 12 12 14 14 25 25 25 25 25 25 17 17 17 17 18 18 18 18 18 26 26 26 26 29 29 29 3 3 3 4 4 4 23 23 23 23 23 23 23 23 23 25 25 14 23 23 23 24 24 26 26 31 31 31 30 30 30 30 24 24 28 28 28 26 26 28 28 28 27 27 28 28 28 28 28 28 27 27 29 29 23 23 23 29 29 30 30 30 30 30 30 30 11 11 11 14 14 14 5 6 18 5 6 18 5 6 18 9 15 27 1 5 18 8 10 12 20 21 22 7 19 20 19 20 6 8 12 15 16 7 20 10 15 16 13 17 10 12 16 10 12 16 13 14 18 19 1 5 6 17 19 8 19 8 19 8 20 8 -15.4216 -132.1483 103.9572 39.0309 155.7096 -80.4205 173.1994 37.1904 -61.5129 53.857 -82.1519 179.1447 -67.3426 156.6484 57.9451 90.9038 -23.7484 12.5816 -81.7571 144.9661 28.5445 -12.6964 89.7748 -34.7737 71.7383 -87.7983 14.7541 93.8491 -13.9216 96.6242 -119.9058 -9.36 -81.9732 20.5699 -10.0389 111.9794 -132.6695 120.4094 9.6545 -14.2941 -121.2566 107.1643 160.5159 36.4806 -148.0992 -49.0084 90.3208 -36.2969 62.7939 -157.8769 -136.2934 -24.0071 13.136 -91.6257 52.9282 178.0752 -60.7746 -70.4148 42.6701 -108.6502 -0.612 0.0984 108.1365 122.7468 15.0772 15.8559 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0355489160 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3804,-1.0141,1.2553;-.0245,-.7091,-.0699;-.4737,-2.0138,1.7739;1.7117,-1.518,1.2105;.3935,.0584,2.9643;-1.1866,1.2016,1.4511;-.0206,.6817,-2.7617;-.8478,2.533,-.0148;-2.3936,-3.1258,-.5482;-2.2754,1.174,.3377;-1.9032,-2.3135,.6667;-1.4939,.8208,-2.2511;4.2568,-.3521,-.5307;2.8925,-.8084,.0577;-2.7154,-.8064,-.7666;-3.758,.1965,-1.3442;2.5292,1.3905,.0787;1.4775,1.4282,1.2109;.7469,2.5664,-.2994;-.3412,2.2677,-1.5484;2.088,-.3693,-2.2604;.7911,-.9344,-1.7261;.3003,.2221,2.0206;-1.7814,1.7766,.9291;-2.5992,-2.3529,-.0136;-.7459,1.3325,-2.6153;3.3091,-.1909,-.574;-2.8318,.1212,-1.0917;1.9173,1.992,.543;-.1485,2.8522,-.7025;1.1896,-.5962,-2.5429; 0.000000 1.418790 0.000000 1.413426 2.302885 0.000000 1.424219 2.303912 2.310711 0.000000 2.017695 3.157538 2.542240 2.701558 0.000000 2.720893 2.704606 3.309282 3.981775 2.468545 0.000000 4.378627 3.029884 5.295475 4.859779 5.774667 4.401951 0.000000 3.962761 3.345499 4.900276 4.945992 4.066924 2.009046 3.414191 0.000000 3.925161 3.417851 3.211651 4.746772 5.499529 4.917410 5.002760 5.890373 0.000000 3.561316 2.962949 3.933291 4.889357 3.907264 1.557489 3.864303 2.002319 4.391772 0.000000 2.692548 2.578027 1.832813 3.741192 4.022427 3.672228 4.926401 5.006750 1.541524 3.522771 0.000000 4.378867 3.042628 5.027524 5.265781 5.598588 3.734397 1.565459 2.889680 4.391448 2.727205 4.301749 0.000000 4.319073 4.320788 5.518116 3.296681 5.225733 5.997680 4.933774 5.886136 7.205626 6.764084 6.574688 6.116053 0.000000 2.790585 2.921490 3.966054 1.796276 3.929988 4.756182 4.319200 5.016002 5.803461 5.542205 5.063130 5.217815 1.554230 0.000000 3.703391 2.781357 3.596809 4.900496 4.932839 3.359695 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0.000000 3.554700 3.332009 4.847678 2.854707 4.570436 5.035296 3.836381 4.860554 6.419033 5.718701 5.768870 4.974588 0.965517 0.973027 6.044554 6.987873 1.832981 3.023069 3.616451 4.271733 1.886193 2.964665 3.975642 5.608384 6.395486 4.568306 0.000000 4.163863 3.171723 4.351456 5.412369 5.156300 3.162150 3.276672 3.242661 3.236164 1.812108 3.137706 1.853306 7.011724 5.883728 0.985422 0.965395 5.564252 4.981063 4.368966 3.286885 5.012991 3.901326 4.355511 2.782693 2.764345 2.821099 6.052777 0.000000 3.470876 3.483332 4.855463 3.619871 3.345680 3.305870 4.081502 2.877741 6.796402 4.285039 5.781084 4.552264 3.428499 2.971472 5.626837 6.233568 0.980095 0.982730 1.538766 3.070688 3.682586 4.242484 2.791920 3.760457 6.384774 4.237299 2.790887 5.367115 0.000000 4.349076 3.689433 5.478351 5.129840 4.540252 2.851879 3.011792 1.028582 6.291918 2.864741 5.578624 2.853173 5.253669 4.702050 4.450495 4.444766 3.068125 2.815682 1.028974 1.030330 4.174145 4.274490 3.742085 2.566496 5.817813 2.558228 4.429033 3.798131 2.557441 0.000000 3.982541 2.821027 4.915480 4.000315 5.666863 5.093038 1.823589 4.665387 4.841313 4.973885 4.836511 3.142953 3.517455 3.069389 4.473236 5.242483 3.665083 4.405444 4.075850 3.526105 0.977205 0.969023 4.790514 5.341406 5.066117 2.800932 2.823793 4.450675 4.303741 4.287828 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;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1393,-1.6836,-.374;.1648,-.6297,.5164;.9224,-2.6397,-.3137;-1.3294,-2.3321,.0877;-.404,-1.8075,-2.3715;.8908,.2423,-2.0199;-.1696,2.0341,1.7603;.2503,2.0561,-1.6201;3.1127,-1.5557,1.8715;1.9427,1.1186,-1.2788;2.4208,-1.8447,.5325;1.2124,2.1546,1.0435;-4.026,-.5372,1.1983;-2.6582,-1.1283,.7824;2.8824,.3429,.6166;3.5445,1.734,.4001;-2.7287,.5148,-.6183;-1.6893,.0546,-1.6614;-1.3173,1.9202,-1.2417;-.2432,2.6406,-.1927;-1.916,.5273,2.1801;-.4788,.0682,2.2821;-.2979,-1.1272,-1.6957;1.3729,1.0948,-2.0796;3.1837,-1.386,.9235;.3765,2.6401,1.2119;-3.1176,-.2936,.9802;2.6953,1.2763,.3621;-2.3246,.7798,-1.471;-.5238,2.5725,-1.1817;-1.0833,.7304,2.6496; 0.4891191 0.4604905 0.3725466 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= 1.47D-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 -2.21385018e-01 -6.71602831e-01 3.98378507e-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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 8 8 8 8 -0.000613025 0.014896667 0.000477647 0.001044101 -0.002743521 0.000238435 -0.000836370 -0.004950527 0.002132551 0.000303691 -0.004871060 0.001756959 0.000608251 0.000426719 0.002501888 0.002750226 -0.000822760 -0.000827585 -0.000576958 0.000836342 0.003336528 0.002057478 -0.002146498 -0.001776227 0.001328750 -0.002060770 -0.001903031 0.000198566 -0.001519635 -0.003219241 -0.000566139 -0.000181468 -0.002935920 -0.001428866 -0.000814733 0.003138843 0.002206839 -0.000948764 0.001000240 0.002209144 0.002914974 -0.002490561 -0.001087314 0.002976746 -0.001024772 -0.001986295 -0.000025048 -0.000541667 0.000047004 -0.003258815 -0.001332878 -0.002362205 -0.001204681 -0.000699606 -0.001712700 -0.002620582 -0.000706154 0.001109824 -0.000451961 0.004299215 0.001914769 0.001339621 0.002284112 -0.001317560 0.000942759 0.001261805 -0.000476423 -0.004348889 -0.003584199 -0.003768007 0.002977565 0.004350890 -0.002065382 0.000371685 0.004550838 0.000291364 0.000966404 -0.006741019 -0.003096409 0.000664397 -0.001183687 0.003447421 -0.000729016 0.000525209 0.002999750 0.004467184 0.002225676 -0.000977456 0.002939997 -0.001077205 0.000353930 -0.003022335 -0.004037084 0.014896667 0.002779037 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1013.04219555851 -1013.04219626409 -0.000000705585 -1013.04219624460 0.000000019496 -1013.04219628459 -0.000000039992 -1013.04219628468 -0.000000000094 -1013.04219628473 -0.000000000048 -1013.04219628 6 1.009727115244e+03 -4.631032814840e+03 1.493070541230e+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) PT26294.600S Fri Mar 15 00:19:23 2024 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 H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.910952 -0.437542 -0.406894 -0.446581 0.328562 0.337620 0.382081 0.422776 0.321841 0.348052 0.324714 0.353804 0.351758 0.330867 0.429400 0.340812 0.378640 0.348643 0.451660 0.490834 0.343400 0.291798 -0.765864 -0.632838 -0.668369 -0.687808 -0.713578 -0.768517 -0.697415 -0.624259 -0.638547 -0.00000 -24.64461 -24.64302 -24.64175 -19.17094 -19.13961 -19.13254 -19.13128 -19.12703 -19.12685 -19.12594 -19.12288 -19.12210 -6.85444 -1.19792 -1.15442 -1.15297 -1.07671 -1.03031 -1.02713 -1.02097 -1.01786 -1.01388 -1.00994 -1.00460 -1.00001 -0.57672 -0.57061 -0.55758 -0.55055 -0.54249 -0.54010 -0.53745 -0.53468 -0.53075 -0.52472 -0.52147 -0.50226 -0.49400 -0.44374 -0.43437 -0.42954 -0.42546 -0.42180 -0.41747 -0.41093 -0.40795 -0.40102 -0.39419 -0.38643 -0.38298 -0.38159 -0.37131 -0.35934 -0.33615 -0.33242 -0.33181 -0.32919 -0.32810 -0.32689 -0.32168 -0.32066 -0.00605 0.01863 0.02339 0.02947 0.06490 0.06839 0.07705 0.08092 0.08657 0.10915 0.11734 0.12270 0.12576 0.12750 0.13207 0.13877 0.14373 0.15677 0.16198 0.16536 0.16917 0.17425 0.17568 0.18315 0.18720 0.19101 0.19817 0.20484 0.20751 0.21454 0.22127 0.22362 0.22785 0.23017 0.24061 0.24130 0.24354 0.24626 0.25348 0.25902 0.26428 0.26588 0.27001 0.27827 0.28027 0.28164 0.28509 0.29295 0.29658 0.30250 0.30356 0.31052 0.32113 0.32333 0.33309 0.33595 0.35790 0.36618 0.37705 0.38643 0.40064 0.41534 0.42645 0.44089 0.45645 0.46211 0.47123 0.47678 0.48690 0.49367 0.50314 0.50630 0.51538 0.52143 0.52278 0.53339 0.53818 0.54505 0.55683 0.57081 0.58999 0.59485 0.60496 0.61279 0.61315 0.61750 0.62743 0.63445 0.65134 0.65808 0.66922 0.67289 0.69400 0.69926 0.70797 0.78636 0.93892 0.95480 0.96268 0.96533 0.97301 0.97709 0.98413 0.99277 1.00151 1.01456 1.01841 1.02612 1.03743 1.04485 1.04975 1.05843 1.06339 1.06702 1.08164 1.08538 1.09302 1.09729 1.10962 1.11146 1.12137 1.13638 1.14794 1.16344 1.20072 1.21459 1.23946 1.24037 1.26738 1.27326 1.28320 1.29250 1.30200 1.32117 1.33467 1.33612 1.34338 1.35845 1.36536 1.37465 1.37672 1.38059 1.39758 1.40652 1.40942 1.42301 1.43925 1.45126 1.45667 1.47754 1.49122 1.50437 1.50936 1.52092 1.52633 1.54677 1.55919 1.56822 1.57181 1.58273 1.59548 1.60323 1.61920 1.62348 1.63765 1.66458 1.66747 1.67567 1.68777 1.70216 1.71277 1.72906 1.74011 1.76102 1.76513 1.77782 1.79569 1.81750 1.82353 1.86589 1.88408 1.96439 2.01107 2.02621 2.03726 2.05689 2.08265 2.12624 2.15062 2.15569 2.21918 2.22159 2.23221 2.24106 2.27194 2.30013 2.30897 2.31602 2.33632 2.34175 2.36238 2.39807 2.42365 2.46578 2.48457 2.51720 2.55672 2.59800 2.61938 2.62632 2.67915 2.68845 2.70275 2.71253 2.71916 2.72958 2.75796 2.77081 2.79941 2.82615 2.84685 2.86943 2.88489 2.95272 3.06283 3.08155 3.08530 3.08883 3.09848 3.10662 3.12392 3.12882 3.13296 3.13533 3.15185 3.15469 3.15795 3.16201 3.17123 3.19214 3.23811 3.29902 3.30130 3.31458 3.31677 3.32228 3.33791 3.34339 3.36729 3.36990 3.47844 3.53287 3.66663 3.66844 3.69156 3.70007 3.71363 3.71997 3.73993 3.78797 3.80980 3.82325 3.83022 3.84144 3.85373 3.87703 3.88538 3.89777 3.90388 3.90687 3.91250 3.92021 3.92756 3.94119 3.94933 3.96037 3.97009 3.97246 4.09939 4.21976 4.24103 4.36377 4.64688 4.69565 4.98132 5.00565 5.02097 5.02501 5.03293 5.03384 5.04604 5.12266 5.24284 5.34848 5.38190 5.38654 5.41115 5.43933 5.44333 5.49258 5.50136 5.57434 5.62865 5.63060 5.65115 5.67382 5.68044 5.68825 5.73218 5.73730 5.77810 6.34390 6.36667 6.41107 6.42357 6.47811 6.52816 6.57309 6.64751 6.65639 14.56514 49.88758 49.89433 49.90960 49.91232 49.92011 49.92865 49.94439 49.96169 49.99267 66.83569 66.84884 66.86958 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 H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.908832 -0.439493 -0.425670 -0.462384 0.331390 0.351759 0.395659 0.432553 0.312062 0.374357 0.322498 0.378465 0.358762 0.324174 0.427744 0.344146 0.393251 0.365873 0.483251 0.507900 0.371263 0.296044 -0.754843 -0.680119 -0.653192 -0.749643 -0.691114 -0.772825 -0.737739 -0.654811 -0.658149 -0.00000 -2.76569819e-01 -2.64465078e-01 3.05969405e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7030 -0.6722 0.7777 1.2453 -63.4137 -98.4491 -89.4283 10.9754 4.3417 -1.0709 20.3500 -14.6854 -5.6645 10.9754 4.3417 -1.0709 -41.7905 -13.2588 -16.3769 5.6381 12.6649 60.6992 15.4874 -55.9791 -7.6066 -5.3800 -1265.2258 -1651.8321 -1079.4889 226.6416 -80.0405 31.1749 -19.4178 98.8987 2.7861 -479.4410 -423.2530 -404.9274 -9.0397 12.1999 -6.6523 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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 -1013.0421963 4.634E-9 3.163E-5 16.0218065,-8.5039039,-7.5179026,1.1730615,6.3593169,5.0971406 C01 [X(B1F3H18O9)] 0.3608756 -0.3202141 -0.0853325 0.000012343 0.000017832 0.000108468 -0.000002238 -0.000001652 -0.000064565 0.000000852 0.000000265 -0.000002021 -0.000028002 0.000017746 0.000001561 -0.000020611 -0.000023680 0.000016628 -0.000003910 0.000005576 -0.000010062 0.000141415 0.000088257 0.000036611 0.000028351 0.000003326 -0.000028871 0.000019752 -0.000020211 -0.000011758 -0.000034588 0.000005132 -0.000001108 -0.000005533 -0.000029493 -0.000005523 0.000007545 -0.000016707 0.000016502 0.000015494 -0.000002434 0.000024118 -0.000002375 0.000003859 -0.000027488 -0.000009953 0.000027886 -0.000022776 -0.000009789 -0.000019419 -0.000018105 0.000006838 0.000006542 -0.000037037 0.000005213 -0.000003178 -0.000021695 0.000020224 -0.000023954 0.000007210 0.000013702 0.000008362 0.000023357 0.000020435 0.000027562 0.000030891 0.000006069 -0.000018989 0.000024528 0.000000371 0.000014573 -0.000009198 -0.000003247 -0.000026843 -0.000003832 -0.000006927 0.000024714 0.000007940 -0.000077076 -0.000061296 -0.000067309 -0.000012418 0.000014333 0.000037291 0.000019200 0.000007590 -0.000013659 -0.000014174 0.000002204 0.000047015 -0.000038212 0.000024309 -0.000007132 -0.000048749 -0.000052209 -0.000029982 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.41,-1.0315,1.264;.0364,-.8119,-.0807;-.433,-2.0546,1.8004;1.7531,-1.5271,1.2816;.4175,.1113,2.9281;-1.1816,1.1872,1.416;.0269,.594,-2.6843;-.8479,2.5043,-.0031;-2.4691,-3.0152,-.5828;-2.2691,1.1827,.302;-1.9247,-2.2883,.6543;-1.4376,.7866,-2.1783;4.187,-.163,-.7041;2.9121,-.6947,-.0074;-2.7765,-.7534,-.7329;-3.7134,.2954,-1.3979;2.4777,1.4179,.114;1.4116,1.4336,1.229;.7539,2.5426,-.2313;-.2836,2.2309,-1.4962;2.0679,-.411,-2.1175;.7714,-1.1618,-1.9127;.2779,.2146,1.9791;-1.8201,1.7692,.9507;-2.6999,-2.342,.07;-.6939,1.2582,-2.6108;3.2277,-.0583,-.6724;-2.8063,.1622,-1.0958;1.918,2.0308,.6351;-.1331,2.8264,-.6689;1.2841,-.7249,-2.6093; Gaussian 16 GINC-CIBELES2-130 LAMSABHI Optimization 9-agua-BF3/ CONF31 water 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;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.41,-1.0315,1.264;.0364,-.8119,-.0807;-.433,-2.0546,1.8004;1.7531,-1.5271,1.2816;.4175,.1113,2.9281;-1.1816,1.1872,1.416;.0269,.594,-2.6843;-.8479,2.5043,-.0031;-2.4691,-3.0152,-.5828;-2.2691,1.1827,.302;-1.9247,-2.2883,.6543;-1.4376,.7866,-2.1783;4.187,-.163,-.7041;2.9121,-.6947,-.0074;-2.7765,-.7534,-.7329;-3.7134,.2954,-1.3979;2.4777,1.4179,.114;1.4116,1.4336,1.229;.7539,2.5426,-.2313;-.2836,2.2309,-1.4962;2.0679,-.411,-2.1175;.7714,-1.1618,-1.9127;.2779,.2146,1.9791;-1.8201,1.7692,.9507;-2.6999,-2.342,.07;-.6939,1.2582,-2.6108;3.2277,-.0583,-.6724;-2.8063,.1622,-1.0958;1.918,2.0308,.6351;-.1331,2.8264,-.6689;1.2841,-.7249,-2.6093; Optimization 9-agua-BF3/ CONF31 water 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/water/CONF31/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 4 5 6 6 7 7 8 8 9 10 10 11 12 12 13 14 15 15 16 17 17 18 18 19 19 20 20 21 22 2 3 4 23 11 14 23 23 24 26 31 24 30 25 24 28 25 26 28 27 27 25 28 28 27 29 23 29 29 30 26 30 31 31 1.4128 1.4301 1.4318 1.4427 1.8956 1.9229 0.9647 1.8422 0.9812 0.983 1.8236 1.5477 1.0286 0.9656 0.9831 1.8121 0.9722 0.9812 1.8533 0.9655 0.973 1.7816 0.9854 0.9654 1.833 0.9801 1.8259 0.9827 1.5388 1.029 1.5352 1.0303 0.9772 0.969 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A48 2 2 2 3 3 4 1 1 23 26 24 26 4 27 23 1 1 1 5 5 6 6 6 8 9 9 11 7 7 12 13 13 14 10 10 10 12 12 15 17 17 18 8 8 19 7 7 21 1 1 1 1 1 1 3 4 6 7 10 12 14 17 18 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 31 31 31 3 4 23 4 23 23 11 14 24 31 28 28 27 29 29 5 6 18 6 18 18 8 10 10 11 15 15 12 20 20 14 17 17 12 15 16 15 16 16 18 19 19 19 20 20 21 22 22 108.2001 108.2735 108.2623 107.4983 112.2135 112.254 108.9813 114.0383 166.8217 172.3943 168.6344 168.2987 159.5041 164.8823 166.887 112.4527 112.1468 108.4293 118.1562 112.6917 90.7901 99.5085 104.8457 99.4129 104.7277 109.1007 104.8252 105.3062 106.6421 100.7807 105.8863 120.5273 95.7931 92.4003 103.3124 116.2473 120.3877 117.6893 105.7754 103.6283 109.9166 98.7747 103.7282 103.7268 107.932 109.956 89.4818 101.9678 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 24 3 25 29 26 24 3 25 29 26 8 11 15 19 20 8 11 15 19 20 30 25 28 30 30 30 25 28 30 30 2 7 1 2 1 2 7 1 2 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 169.8042 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.0506 176.8814 175.1576 175.8987 179.663 183.4351 184.4384 170.6014 187.8344 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 23 2 3 23 2 2 2 3 3 3 4 4 4 1 1 1 24 24 24 23 23 31 31 26 26 22 6 6 10 10 28 28 24 24 24 28 28 26 26 26 4 4 9 9 9 11 11 11 29 29 27 27 29 29 29 23 23 7 7 12 12 17 17 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 4 6 6 6 6 6 7 7 7 7 21 24 24 24 24 10 10 10 10 10 12 12 12 12 12 14 14 25 25 25 25 25 25 17 17 17 17 18 18 18 18 18 26 26 26 26 29 29 29 29 3 3 3 4 4 4 23 23 23 23 23 23 23 23 23 25 25 14 23 23 23 24 24 26 26 31 31 31 30 30 30 30 24 24 28 28 28 26 26 28 28 28 27 27 28 28 28 28 28 28 27 27 29 29 23 23 23 29 29 30 30 30 30 30 30 30 30 11 11 11 14 14 14 5 6 18 5 6 18 5 6 18 9 15 27 1 5 18 8 10 12 20 21 22 7 19 20 19 20 6 8 12 15 16 7 20 10 15 16 13 17 10 12 16 10 12 16 13 14 18 19 1 5 6 17 19 8 19 8 19 8 20 8 20 -15.4216 -132.1483 103.9572 39.0309 155.7096 -80.4205 173.1994 37.1904 -61.5129 53.857 -82.1519 179.1447 -67.3426 156.6484 57.9451 90.9038 -23.7484 12.5816 -81.7571 144.9661 28.5445 -12.6964 89.7748 -34.7737 71.7383 -87.7983 14.7541 93.8491 -13.9216 96.6242 -119.9058 -9.36 -81.9732 20.5699 -10.0389 111.9794 -132.6695 120.4094 9.6545 -14.2941 -121.2566 107.1643 160.5159 36.4806 -148.0992 -49.0084 90.3208 -36.2969 62.7939 -157.8769 -136.2934 -24.0071 13.136 -91.6257 52.9282 178.0752 -60.7746 -70.4148 42.6701 -108.6502 -0.612 0.0984 108.1365 122.7468 15.0772 15.8559 -91.8137 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00011 0.00014 0.00019 0.00028 0.00032 0.00044 0.00050 0.00067 0.00140 0.00237 0.00257 0.00386 0.00397 0.00434 0.00486 0.00500 0.00570 0.00618 0.00675 0.00695 0.00724 0.00757 0.00804 0.00882 0.00900 0.00931 0.01024 0.01082 0.01153 0.01173 0.01282 0.01346 0.01466 0.01500 0.01624 0.01716 0.01846 0.02082 0.02168 0.02280 0.02395 0.02691 0.02780 0.02972 0.03012 0.03243 0.03455 0.03808 0.03977 0.04329 0.05217 0.05581 0.05736 0.05986 0.06257 0.06374 0.06412 0.07332 0.08127 0.10336 0.10743 0.12133 0.14175 0.21081 0.23898 0.24978 0.28907 0.29327 0.32681 0.34265 0.39278 0.40281 0.41833 0.43480 0.45049 0.45208 0.45964 0.46322 0.48560 0.49132 0.50212 0.51498 0.52520 0.52632 0.52717 0.52839 0.85306 Angle between quadratic step and forces= 84.53 degrees. 1 2 3 0.00153350 0.00008347 0.00000009 0.00010588 0.00000156 0.00000156 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 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 2.66983 2.70247 2.70569 2.72635 3.58220 3.63370 1.82304 3.48120 1.85425 1.85754 3.44608 2.92473 1.94374 1.82481 1.85781 3.42439 1.83728 1.85412 3.50224 1.82456 1.83876 3.36669 1.86218 1.82433 3.46383 1.85211 3.45045 1.85709 2.90785 1.94448 2.90113 1.94704 1.84665 1.83119 1.88845 1.88973 1.88953 1.87620 1.95849 1.95920 1.90208 1.99034 2.91159 3.00885 2.94323 2.93737 2.78387 2.87774 2.91273 1.96267 1.95733 1.89245 2.06222 1.96684 1.58459 1.73675 1.82990 1.73508 1.82784 1.90417 1.82955 1.83794 1.86126 1.75896 1.84806 2.10360 1.67190 1.61269 1.80314 2.02890 2.10116 2.05407 1.84613 1.80866 1.91841 1.72394 1.81040 1.81037 1.88377 1.91909 1.56175 1.77967 2.96364 3.10757 3.08716 3.05708 3.07001 3.13571 3.20155 3.21906 2.97756 3.27833 -0.26916 -2.30642 1.81440 0.68122 2.71765 -1.40360 3.02290 0.64910 -1.07360 0.93998 -1.43382 3.12666 -1.17535 2.73403 1.01133 1.58657 -0.41449 0.21959 -1.42693 2.53014 0.49820 -0.22159 1.56687 -0.60692 1.25207 -1.53237 0.25751 1.63798 -0.24298 1.68641 -2.09275 -0.16336 -1.43070 0.35901 -0.17521 1.95441 -2.31552 2.10154 0.16850 -0.24948 -2.11633 1.87037 2.80153 0.63671 -2.58482 -0.85536 1.57640 -0.63350 1.09596 -2.75547 -2.37877 -0.41900 0.22927 -1.59917 0.92377 3.10800 -1.06072 -1.22897 0.74473 -1.89630 -0.01068 0.00172 1.88734 2.14234 0.26315 0.27674 -1.60245 0.00006 0.00000 -0.00003 -0.00002 0.00000 0.00001 0.00002 0.00001 0.00001 0.00002 -0.00000 0.00003 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00003 0.00002 -0.00000 -0.00002 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00010 -0.00002 -0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00000 -0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00004 0.00002 -0.00001 -0.00000 -0.00003 -0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00005 -0.00000 -0.00003 -0.00002 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00003 0.00002 0.00002 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00013 0.00056 0.00014 0.00082 -0.00083 0.00003 0.00032 0.00011 -0.00148 -0.00159 -0.00131 -0.00217 -0.00038 -0.00055 -0.00224 -0.00044 -0.00062 -0.00252 -0.00073 -0.00090 0.00108 0.00083 0.00782 -0.00561 -0.00384 -0.00658 0.00548 0.00578 0.04866 0.04746 -0.05000 -0.04979 0.00052 0.00005 -0.00030 -0.00022 -0.00056 0.00521 0.00505 -0.00373 -0.00466 -0.00446 0.01177 0.01391 -0.01398 -0.01317 -0.01092 -0.00720 -0.00753 -0.00172 -0.00141 -0.00374 -0.00124 -0.00092 -0.00326 0.00682 0.00714 -0.00564 -0.00593 0.00689 0.00709 0.00736 -0.00560 -0.00584 -0.00108 -0.00125 -0.00162 -0.00179 -0.00007 -0.00021 -0.00046 -0.00060 2.67025 2.70232 2.70557 2.72623 3.58359 3.63433 1.82308 3.48149 1.85423 1.85767 3.44530 2.92597 1.94342 1.82485 1.85771 3.42568 1.83725 1.85413 3.50244 1.82459 1.83871 3.36823 1.86205 1.82436 3.46312 1.85221 3.45139 1.85702 2.90668 1.94487 2.90233 1.94684 1.84669 1.83125 1.88843 1.88943 1.88954 1.87632 1.95863 1.95923 1.90196 1.99058 2.91201 3.00708 2.94149 2.93694 2.78419 2.87732 2.91284 1.96234 1.95679 1.89133 2.06160 1.96892 1.58538 1.73645 1.83014 1.73540 1.82766 1.90431 1.83060 1.83808 1.85941 1.75845 1.84795 2.10371 1.67251 1.61354 1.80218 2.03119 2.10021 2.05353 1.84588 1.80888 1.91803 1.72423 1.81043 1.81040 1.88342 1.91611 1.56288 1.77968 2.96380 3.10620 3.08771 3.05737 3.06925 3.13584 3.20211 3.21919 2.97838 3.27750 -0.26913 -2.30610 1.81450 0.67974 2.71606 -1.40491 3.02073 0.64872 -1.07415 0.93774 -1.43427 3.12604 -1.17787 2.73331 1.01043 1.58765 -0.41365 0.22741 -1.43254 2.52630 0.49162 -0.21612 1.57264 -0.55826 1.29953 -1.58237 0.20772 1.63850 -0.24293 1.68611 -2.09297 -0.16392 -1.42549 0.36406 -0.17894 1.94975 -2.31998 2.11331 0.18241 -0.26346 -2.12950 1.85945 2.79434 0.62917 -2.58654 -0.85676 1.57266 -0.63474 1.09504 -2.75873 -2.37195 -0.41187 0.22363 -1.60510 0.93066 3.11509 -1.05336 -1.23457 0.73890 -1.89738 -0.01194 0.00010 1.88555 2.14226 0.26293 0.27628 -1.60305 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000016 0.007119 0.001526 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.050544e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1115.2171948440 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) -0.0354781478 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.412815 0.000000 1.430084 2.302890 0.000000 1.431787 2.305342 2.307916 0.000000 2.018723 3.170263 2.585808 2.679396 0.000000 2.734754 2.778492 3.349338 3.999783 2.449789 0.000000 4.286900 2.958880 5.228656 4.817300 5.646614 4.315617 0.000000 3.961014 3.432964 4.920277 4.966675 3.989966 1.964669 3.406394 0.000000 3.954048 3.373987 3.278387 4.849456 5.516659 4.828316 4.865424 5.781812 0.000000 3.606307 3.072449 4.012136 4.947806 3.906727 1.556802 3.812590 1.964581 4.294760 0.000000 2.720660 2.562399 1.895617 3.807803 4.051436 3.634760 4.823133 4.955915 1.534635 3.505801 0.000000 4.309091 3.021191 4.991189 5.244482 5.474747 3.625563 1.561434 2.833701 4.250075 2.645711 4.209036 0.000000 4.346611 4.246991 5.585160 3.424443 5.241798 5.927849 4.669042 5.740712 7.242386 6.671095 6.611681 5.891605 0.000000 2.826733 2.879022 4.038162 1.922872 3.935710 4.725063 4.141276 4.936733 5.888307 5.519502 5.135342 5.082008 1.547039 0.000000 3.770727 2.888058 3.688205 5.017370 4.934831 3.305679 3.671857 3.855566 2.287446 2.253251 2.237340 2.500689 6.988480 5.734927 0.000000 5.084193 4.125799 5.149154 6.354890 5.984436 3.888892 3.966631 3.877669 3.629468 2.400637 3.753266 2.455505 7.944040 6.841875 1.555734 0.000000 3.405537 3.312119 4.834751 3.249807 3.724395 3.890937 3.809894 3.500534 6.678964 4.756359 5.780086 4.580712 2.467782 2.160242 5.747938 6.471195 0.000000 2.661000 2.940844 3.987050 2.980762 2.371418 2.611563 4.235032 2.787384 6.175206 3.803868 5.031227 4.488402 3.740138 2.882708 5.115838 5.870399 1.542800 0.000000 3.889488 3.433643 5.164398 4.455278 4.000796 2.880404 3.215948 1.618367 6.434239 3.357352 5.594323 3.417104 4.396587 3.897212 4.855793 5.134913 2.087076 1.948058 0.000000 4.329256 3.371096 5.408832 5.097666 4.955646 3.221231 2.046329 1.619419 5.756030 2.876488 5.266968 1.970544 5.132626 4.581235 3.962761 3.939494 3.298218 3.306888 1.665294 0.000000 3.816833 2.904547 4.930092 3.591419 5.334277 5.059560 2.344527 4.633748 5.451762 5.215668 5.210418 3.704973 2.559190 2.290278 5.050020 5.868642 2.914105 3.877101 3.742696 3.590957 0.000000 3.199829 2.004717 4.004315 3.361594 5.017902 4.518023 2.057308 4.439553 3.962886 4.432418 3.889427 2.957530 3.758203 2.903521 3.761170 4.743703 3.697809 4.125040 4.068166 3.577308 1.512167 0.000000 1.442723 2.314082 2.384664 2.386641 0.964713 1.842170 4.685550 3.231077 4.953850 3.199633 3.587620 4.533721 4.756318 3.422273 4.197833 5.228992 3.125075 1.825898 3.245376 4.056935 4.514165 4.157442 0.000000 3.593767 3.342516 4.155489 4.872668 3.415503 0.981226 4.243343 1.547701 5.065889 0.983111 4.069670 3.301901 6.523536 5.420564 3.180133 3.357543 4.392598 3.260920 2.936083 2.925984 5.411458 4.848331 2.806485 0.000000 3.579723 3.138645 2.866341 4.686306 4.889372 4.070919 4.862247 5.188685 0.965649 3.558528 0.972249 4.054167 7.264685 5.849236 1.781576 3.184051 6.398962 5.701090 5.989860 5.403964 5.589812 4.168193 4.364453 4.295586 0.000000 4.634163 3.349641 5.522874 5.375550 5.764591 4.056855 0.982967 2.894271 5.052360 3.312287 4.975342 0.981157 5.429395 4.857434 3.451184 3.393487 4.184390 4.382654 3.067160 1.535211 3.264548 2.913994 4.806411 3.770170 4.916556 0.000000 3.554700 3.332009 4.847678 2.854707 4.570436 5.035296 3.836381 4.860554 6.419033 5.718701 5.768870 4.974588 0.965517 0.973027 6.044554 6.987873 1.832981 3.023069 3.616451 4.271733 1.886193 2.964665 3.975642 5.608384 6.395486 4.568306 0.000000 4.163863 3.171723 4.351456 5.412369 5.156300 3.162150 3.276672 3.242661 3.236164 1.812108 3.137706 1.853306 7.011724 5.883728 0.985422 0.965395 5.564252 4.981063 4.368966 3.286885 5.012991 3.901326 4.355511 2.782693 2.764345 2.821099 6.052777 0.000000 3.470876 3.483332 4.855463 3.619871 3.345680 3.305870 4.081502 2.877741 6.796402 4.285039 5.781084 4.552264 3.428499 2.971472 5.626837 6.233568 0.980095 0.982730 1.538766 3.070688 3.682586 4.242484 2.791920 3.760457 6.384774 4.237299 2.790887 5.367115 0.000000 4.349076 3.689433 5.478351 5.129840 4.540252 2.851879 3.011792 1.028582 6.291918 2.864741 5.578624 2.853173 5.253669 4.702050 4.450495 4.444766 3.068125 2.815682 1.028974 1.030330 4.174145 4.274490 3.742085 2.566496 5.817813 2.558228 4.429033 3.798131 2.557441 0.000000 3.982541 2.821027 4.915480 4.000315 5.666863 5.093038 1.823589 4.665387 4.841313 4.973885 4.836511 3.142953 3.517455 3.069389 4.473236 5.242483 3.665083 4.405444 4.075850 3.526105 0.977205 0.969023 4.790514 5.341406 5.066117 2.800932 2.823793 4.450675 4.303741 4.287828 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;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1393,-1.6836,-.374;.1648,-.6297,.5164;.9224,-2.6397,-.3137;-1.3294,-2.3321,.0877;-.404,-1.8075,-2.3715;.8908,.2423,-2.0199;-.1696,2.0341,1.7603;.2503,2.0561,-1.6201;3.1127,-1.5557,1.8715;1.9427,1.1186,-1.2788;2.4208,-1.8447,.5325;1.2124,2.1546,1.0435;-4.026,-.5372,1.1983;-2.6582,-1.1283,.7824;2.8824,.3429,.6166;3.5445,1.734,.4001;-2.7287,.5148,-.6183;-1.6893,.0546,-1.6614;-1.3173,1.9202,-1.2417;-.2432,2.6406,-.1927;-1.916,.5273,2.1801;-.4788,.0682,2.2821;-.2979,-1.1272,-1.6957;1.3729,1.0948,-2.0796;3.1837,-1.386,.9235;.3765,2.6401,1.2119;-3.1176,-.2936,.9802;2.6953,1.2763,.3621;-2.3246,.7798,-1.471;-.5238,2.5725,-1.1817;-1.0833,.7304,2.6496; 0.4891191 0.4604905 0.3725466 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= 1.47D-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 -1013.04219628476 -1013.04219628 1 1.009727111144e+03 -4.631032813320e+03 1.493070543811e+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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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= 870000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. 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= 4.40D+01 1.30D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 2.35D+00 1.69D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 2.30D-02 1.53D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 6.20D-05 7.29D-04. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 1.09D-07 2.46D-05. 64 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 1.48D-10 1.06D-06. 6 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 1.48D-13 4.27D-08. 2 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 2.07D-16 2.98D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 537 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 119.897 1.352 115.520 0.263 1.480 115.272 113.026 1.332 109.159 -0.083 1.920 107.554 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10776.300S Fri Mar 15 00:42:21 2024 -24.64462 -24.64302 -24.64175 -19.17094 -19.13961 -19.13254 -19.13128 -19.12703 -19.12685 -19.12594 -19.12288 -19.12210 -6.85444 -1.19793 -1.15442 -1.15297 -1.07671 -1.03031 -1.02713 -1.02097 -1.01786 -1.01388 -1.00994 -1.00460 -1.00001 -0.57672 -0.57061 -0.55758 -0.55055 -0.54249 -0.54010 -0.53745 -0.53468 -0.53075 -0.52472 -0.52147 -0.50226 -0.49400 -0.44374 -0.43437 -0.42954 -0.42546 -0.42180 -0.41747 -0.41093 -0.40795 -0.40102 -0.39419 -0.38643 -0.38298 -0.38159 -0.37131 -0.35934 -0.33615 -0.33242 -0.33181 -0.32919 -0.32810 -0.32689 -0.32168 -0.32066 -0.00605 0.01863 0.02339 0.02947 0.06490 0.06839 0.07705 0.08092 0.08657 0.10915 0.11734 0.12270 0.12576 0.12750 0.13207 0.13877 0.14373 0.15677 0.16198 0.16536 0.16917 0.17425 0.17568 0.18315 0.18720 0.19101 0.19817 0.20484 0.20751 0.21454 0.22127 0.22362 0.22785 0.23017 0.24061 0.24130 0.24354 0.24626 0.25348 0.25902 0.26428 0.26588 0.27001 0.27827 0.28027 0.28164 0.28509 0.29295 0.29658 0.30250 0.30356 0.31052 0.32113 0.32333 0.33309 0.33595 0.35790 0.36618 0.37705 0.38643 0.40064 0.41534 0.42645 0.44089 0.45645 0.46211 0.47123 0.47678 0.48690 0.49367 0.50314 0.50630 0.51538 0.52143 0.52278 0.53339 0.53818 0.54505 0.55683 0.57081 0.58999 0.59485 0.60496 0.61279 0.61315 0.61750 0.62743 0.63445 0.65134 0.65808 0.66922 0.67289 0.69400 0.69926 0.70797 0.78636 0.93892 0.95480 0.96268 0.96533 0.97301 0.97709 0.98413 0.99277 1.00151 1.01456 1.01841 1.02612 1.03743 1.04485 1.04975 1.05843 1.06339 1.06702 1.08164 1.08538 1.09302 1.09729 1.10962 1.11146 1.12137 1.13638 1.14794 1.16344 1.20072 1.21459 1.23946 1.24037 1.26738 1.27326 1.28320 1.29250 1.30200 1.32117 1.33467 1.33612 1.34338 1.35845 1.36536 1.37465 1.37672 1.38059 1.39758 1.40652 1.40942 1.42301 1.43925 1.45126 1.45667 1.47754 1.49122 1.50437 1.50936 1.52092 1.52633 1.54677 1.55919 1.56822 1.57181 1.58273 1.59548 1.60323 1.61920 1.62348 1.63765 1.66458 1.66747 1.67567 1.68777 1.70216 1.71277 1.72906 1.74011 1.76102 1.76513 1.77782 1.79569 1.81750 1.82353 1.86589 1.88408 1.96439 2.01107 2.02621 2.03726 2.05689 2.08265 2.12624 2.15062 2.15569 2.21918 2.22159 2.23221 2.24106 2.27194 2.30013 2.30897 2.31602 2.33632 2.34175 2.36238 2.39807 2.42365 2.46578 2.48457 2.51720 2.55672 2.59800 2.61938 2.62632 2.67915 2.68845 2.70275 2.71253 2.71916 2.72958 2.75796 2.77081 2.79941 2.82615 2.84685 2.86943 2.88489 2.95272 3.06283 3.08155 3.08530 3.08883 3.09848 3.10662 3.12392 3.12882 3.13296 3.13533 3.15185 3.15469 3.15795 3.16201 3.17123 3.19214 3.23811 3.29903 3.30130 3.31458 3.31677 3.32228 3.33791 3.34339 3.36729 3.36990 3.47844 3.53287 3.66663 3.66844 3.69156 3.70007 3.71363 3.71997 3.73993 3.78797 3.80980 3.82325 3.83022 3.84144 3.85373 3.87703 3.88538 3.89777 3.90388 3.90687 3.91250 3.92021 3.92756 3.94119 3.94933 3.96037 3.97009 3.97246 4.09939 4.21976 4.24103 4.36377 4.64688 4.69565 4.98132 5.00566 5.02097 5.02501 5.03293 5.03384 5.04604 5.12266 5.24284 5.34848 5.38190 5.38654 5.41115 5.43933 5.44333 5.49258 5.50136 5.57434 5.62865 5.63060 5.65115 5.67382 5.68044 5.68825 5.73218 5.73730 5.77810 6.34390 6.36667 6.41107 6.42357 6.47811 6.52816 6.57309 6.64751 6.65639 14.56514 49.88758 49.89433 49.90960 49.91232 49.92011 49.92865 49.94439 49.96169 49.99267 66.83569 66.84884 66.86958 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 H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.908832 -0.439493 -0.425670 -0.462385 0.331390 0.351759 0.395659 0.432553 0.312062 0.374357 0.322498 0.378465 0.358762 0.324174 0.427744 0.344146 0.393250 0.365873 0.483251 0.507900 0.371263 0.296044 -0.754843 -0.680119 -0.653192 -0.749643 -0.691114 -0.772825 -0.737739 -0.654810 -0.658149 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 23 24 25 26 27 28 29 30 31 B F F F O O O O O O O O O 0.908832 -0.439493 -0.425670 -0.462385 -0.423453 0.045997 -0.018633 0.024481 -0.008178 -0.000935 0.021385 0.768894 0.009158 0.00000 -2.76569781e-01 -2.64464023e-01 3.05968834e-01 1.19897341e+02 1.35204141e+00 1.15520168e+02 2.62800675e-01 1.48028574e+00 1.15271502e+02 -11.7290 -0.0009 0.0002 0.0007 7.8860 14.4671 28.3486 51.0183 59.2385 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 26.7302 50.6881 59.1259 66.3867 74.3441 77.4195 78.9921 92.6563 102.1386 116.7515 125.4528 135.5872 142.0946 159.5969 161.4700 174.6621 177.9966 189.7306 193.3540 211.9214 243.4020 247.1778 251.0905 267.4706 278.8959 295.1760 301.1078 303.9975 312.9777 337.4379 353.4026 373.9429 396.8217 433.1862 461.3834 486.7569 501.2624 504.4617 521.7433 560.0863 593.2258 600.3753 625.9841 644.1554 658.6207 674.4774 696.0431 746.2952 755.7361 764.5603 783.8151 803.9320 906.1886 923.5243 947.2886 975.5915 1012.7674 1026.4504 1130.3556 1388.3177 1591.7738 1603.6523 1623.5465 1647.8214 1655.0271 1663.1415 1675.9777 1727.5437 1798.5867 2487.9706 2508.5908 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scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.41,-1.0315,1.264;.0364,-.8119,-.0807;-.433,-2.0546,1.8004;1.7531,-1.5271,1.2816;.4175,.1113,2.9281;-1.1816,1.1872,1.416;.0269,.594,-2.6843;-.8479,2.5043,-.0031;-2.4691,-3.0152,-.5828;-2.2691,1.1827,.302;-1.9247,-2.2883,.6543;-1.4376,.7866,-2.1783;4.187,-.163,-.7041;2.9121,-.6947,-.0074;-2.7765,-.7534,-.7329;-3.7134,.2954,-1.3979;2.4777,1.4179,.114;1.4116,1.4336,1.229;.7539,2.5426,-.2313;-.2836,2.2309,-1.4962;2.0679,-.411,-2.1175;.7714,-1.1618,-1.9127;.2779,.2146,1.9791;-1.8201,1.7692,.9507;-2.6999,-2.342,.07;-.6939,1.2582,-2.6108;3.2277,-.0583,-.6724;-2.8063,.1622,-1.0958;1.918,2.0308,.6351;-.1331,2.8264,-.6689;1.2841,-.7249,-2.6093; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/water/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9-agua-BF3/ CONF31 water 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (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 1115.2171948440 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) -0.0354781478 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.412815 0.000000 1.430084 2.302890 0.000000 1.431787 2.305342 2.307916 0.000000 2.018723 3.170263 2.585808 2.679396 0.000000 2.734754 2.778492 3.349338 3.999783 2.449789 0.000000 4.286900 2.958880 5.228656 4.817300 5.646614 4.315617 0.000000 3.961014 3.432964 4.920277 4.966675 3.989966 1.964669 3.406394 0.000000 3.954048 3.373987 3.278387 4.849456 5.516659 4.828316 4.865424 5.781812 0.000000 3.606307 3.072449 4.012136 4.947806 3.906727 1.556802 3.812590 1.964581 4.294760 0.000000 2.720660 2.562399 1.895617 3.807803 4.051436 3.634760 4.823133 4.955915 1.534635 3.505801 0.000000 4.309091 3.021191 4.991189 5.244482 5.474747 3.625563 1.561434 2.833701 4.250075 2.645711 4.209036 0.000000 4.346611 4.246991 5.585160 3.424443 5.241798 5.927849 4.669042 5.740712 7.242386 6.671095 6.611681 5.891605 0.000000 2.826733 2.879022 4.038162 1.922872 3.935710 4.725063 4.141276 4.936733 5.888307 5.519502 5.135342 5.082008 1.547039 0.000000 3.770727 2.888058 3.688205 5.017370 4.934831 3.305679 3.671857 3.855566 2.287446 2.253251 2.237340 2.500689 6.988480 5.734927 0.000000 5.084193 4.125799 5.149154 6.354890 5.984436 3.888892 3.966631 3.877669 3.629468 2.400637 3.753266 2.455505 7.944040 6.841875 1.555734 0.000000 3.405537 3.312119 4.834751 3.249807 3.724395 3.890937 3.809894 3.500534 6.678964 4.756359 5.780086 4.580712 2.467782 2.160242 5.747938 6.471195 0.000000 2.661000 2.940844 3.987050 2.980762 2.371418 2.611563 4.235032 2.787384 6.175206 3.803868 5.031227 4.488402 3.740138 2.882708 5.115838 5.870399 1.542800 0.000000 3.889488 3.433643 5.164398 4.455278 4.000796 2.880404 3.215948 1.618367 6.434239 3.357352 5.594323 3.417104 4.396587 3.897212 4.855793 5.134913 2.087076 1.948058 0.000000 4.329256 3.371096 5.408832 5.097666 4.955646 3.221231 2.046329 1.619419 5.756030 2.876488 5.266968 1.970544 5.132626 4.581235 3.962761 3.939494 3.298218 3.306888 1.665294 0.000000 3.816833 2.904547 4.930092 3.591419 5.334277 5.059560 2.344527 4.633748 5.451762 5.215668 5.210418 3.704973 2.559190 2.290278 5.050020 5.868642 2.914105 3.877101 3.742696 3.590957 0.000000 3.199829 2.004717 4.004315 3.361594 5.017902 4.518023 2.057308 4.439553 3.962886 4.432418 3.889427 2.957530 3.758203 2.903521 3.761170 4.743703 3.697809 4.125040 4.068166 3.577308 1.512167 0.000000 1.442723 2.314082 2.384664 2.386641 0.964713 1.842170 4.685550 3.231077 4.953850 3.199633 3.587620 4.533721 4.756318 3.422273 4.197833 5.228992 3.125075 1.825898 3.245376 4.056935 4.514165 4.157442 0.000000 3.593767 3.342516 4.155489 4.872668 3.415503 0.981226 4.243343 1.547701 5.065889 0.983111 4.069670 3.301901 6.523536 5.420564 3.180133 3.357543 4.392598 3.260920 2.936083 2.925984 5.411458 4.848331 2.806485 0.000000 3.579723 3.138645 2.866341 4.686306 4.889372 4.070919 4.862247 5.188685 0.965649 3.558528 0.972249 4.054167 7.264685 5.849236 1.781576 3.184051 6.398962 5.701090 5.989860 5.403964 5.589812 4.168193 4.364453 4.295586 0.000000 4.634163 3.349641 5.522874 5.375550 5.764591 4.056855 0.982967 2.894271 5.052360 3.312287 4.975342 0.981157 5.429395 4.857434 3.451184 3.393487 4.184390 4.382654 3.067160 1.535211 3.264548 2.913994 4.806411 3.770170 4.916556 0.000000 3.554700 3.332009 4.847678 2.854707 4.570436 5.035296 3.836381 4.860554 6.419033 5.718701 5.768870 4.974588 0.965517 0.973027 6.044554 6.987873 1.832981 3.023069 3.616451 4.271733 1.886193 2.964665 3.975642 5.608384 6.395486 4.568306 0.000000 4.163863 3.171723 4.351456 5.412369 5.156300 3.162150 3.276672 3.242661 3.236164 1.812108 3.137706 1.853306 7.011724 5.883728 0.985422 0.965395 5.564252 4.981063 4.368966 3.286885 5.012991 3.901326 4.355511 2.782693 2.764345 2.821099 6.052777 0.000000 3.470876 3.483332 4.855463 3.619871 3.345680 3.305870 4.081502 2.877741 6.796402 4.285039 5.781084 4.552264 3.428499 2.971472 5.626837 6.233568 0.980095 0.982730 1.538766 3.070688 3.682586 4.242484 2.791920 3.760457 6.384774 4.237299 2.790887 5.367115 0.000000 4.349076 3.689433 5.478351 5.129840 4.540252 2.851879 3.011792 1.028582 6.291918 2.864741 5.578624 2.853173 5.253669 4.702050 4.450495 4.444766 3.068125 2.815682 1.028974 1.030330 4.174145 4.274490 3.742085 2.566496 5.817813 2.558228 4.429033 3.798131 2.557441 0.000000 3.982541 2.821027 4.915480 4.000315 5.666863 5.093038 1.823589 4.665387 4.841313 4.973885 4.836511 3.142953 3.517455 3.069389 4.473236 5.242483 3.665083 4.405444 4.075850 3.526105 0.977205 0.969023 4.790514 5.341406 5.066117 2.800932 2.823793 4.450675 4.303741 4.287828 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;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1393,-1.6836,-.374;.1648,-.6297,.5164;.9224,-2.6397,-.3137;-1.3294,-2.3321,.0877;-.404,-1.8075,-2.3715;.8908,.2423,-2.0199;-.1696,2.0341,1.7603;.2503,2.0561,-1.6201;3.1127,-1.5557,1.8715;1.9427,1.1186,-1.2788;2.4208,-1.8447,.5325;1.2124,2.1546,1.0435;-4.026,-.5372,1.1983;-2.6582,-1.1283,.7824;2.8824,.3429,.6166;3.5445,1.734,.4001;-2.7287,.5148,-.6183;-1.6893,.0546,-1.6614;-1.3173,1.9202,-1.2417;-.2432,2.6406,-.1927;-1.916,.5273,2.1801;-.4788,.0682,2.2821;-.2979,-1.1272,-1.6957;1.3729,1.0948,-2.0796;3.1837,-1.386,.9235;.3765,2.6401,1.2119;-3.1176,-.2936,.9802;2.6953,1.2763,.3621;-2.3246,.7798,-1.471;-.5238,2.5725,-1.1817;-1.0833,.7304,2.6496; 0.4891191 0.4604905 0.3725466 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= 1.47D-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 -1013.04219628476 -1013.04219628 1 1.009727117118e+03 -4.631032815634e+03 1.493070540150e+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. PT137.600S Fri Mar 15 00:42:39 2024 -24.64461 -24.64301 -24.64175 -19.17094 -19.13961 -19.13254 -19.13128 -19.12703 -19.12685 -19.12594 -19.12288 -19.12210 -6.85444 -1.19792 -1.15442 -1.15297 -1.07671 -1.03031 -1.02713 -1.02097 -1.01786 -1.01388 -1.00994 -1.00460 -1.00001 -0.57672 -0.57061 -0.55758 -0.55055 -0.54249 -0.54010 -0.53745 -0.53468 -0.53075 -0.52472 -0.52147 -0.50226 -0.49400 -0.44374 -0.43437 -0.42954 -0.42546 -0.42180 -0.41747 -0.41093 -0.40795 -0.40102 -0.39419 -0.38643 -0.38298 -0.38159 -0.37131 -0.35934 -0.33615 -0.33242 -0.33181 -0.32919 -0.32810 -0.32689 -0.32168 -0.32066 -0.00605 0.01863 0.02339 0.02947 0.06490 0.06839 0.07705 0.08092 0.08657 0.10915 0.11734 0.12270 0.12576 0.12750 0.13207 0.13877 0.14373 0.15677 0.16198 0.16536 0.16917 0.17425 0.17568 0.18315 0.18720 0.19101 0.19817 0.20484 0.20751 0.21454 0.22127 0.22362 0.22785 0.23017 0.24061 0.24130 0.24354 0.24626 0.25348 0.25902 0.26428 0.26588 0.27001 0.27827 0.28027 0.28164 0.28509 0.29295 0.29658 0.30250 0.30356 0.31052 0.32113 0.32333 0.33309 0.33595 0.35790 0.36618 0.37705 0.38643 0.40064 0.41534 0.42645 0.44089 0.45645 0.46211 0.47123 0.47678 0.48690 0.49367 0.50314 0.50630 0.51538 0.52143 0.52278 0.53339 0.53818 0.54505 0.55683 0.57081 0.58999 0.59485 0.60496 0.61279 0.61315 0.61750 0.62743 0.63445 0.65134 0.65808 0.66922 0.67289 0.69400 0.69926 0.70797 0.78636 0.93892 0.95480 0.96268 0.96533 0.97301 0.97709 0.98413 0.99277 1.00151 1.01456 1.01841 1.02612 1.03743 1.04485 1.04975 1.05843 1.06339 1.06702 1.08164 1.08538 1.09302 1.09729 1.10962 1.11146 1.12137 1.13638 1.14794 1.16344 1.20072 1.21459 1.23946 1.24037 1.26738 1.27326 1.28320 1.29250 1.30200 1.32117 1.33467 1.33612 1.34338 1.35845 1.36536 1.37465 1.37672 1.38059 1.39758 1.40652 1.40942 1.42301 1.43925 1.45126 1.45667 1.47754 1.49122 1.50437 1.50936 1.52092 1.52633 1.54677 1.55919 1.56822 1.57181 1.58273 1.59548 1.60323 1.61920 1.62348 1.63765 1.66458 1.66747 1.67567 1.68777 1.70216 1.71277 1.72906 1.74011 1.76102 1.76513 1.77782 1.79569 1.81750 1.82353 1.86589 1.88408 1.96439 2.01107 2.02621 2.03726 2.05689 2.08265 2.12624 2.15062 2.15569 2.21918 2.22159 2.23221 2.24106 2.27194 2.30013 2.30897 2.31602 2.33632 2.34175 2.36238 2.39807 2.42365 2.46578 2.48457 2.51720 2.55672 2.59800 2.61938 2.62632 2.67915 2.68845 2.70275 2.71253 2.71916 2.72958 2.75796 2.77081 2.79941 2.82615 2.84685 2.86943 2.88489 2.95272 3.06283 3.08155 3.08530 3.08883 3.09848 3.10662 3.12392 3.12882 3.13296 3.13533 3.15185 3.15469 3.15795 3.16201 3.17123 3.19214 3.23811 3.29902 3.30130 3.31458 3.31677 3.32228 3.33791 3.34339 3.36729 3.36990 3.47844 3.53287 3.66663 3.66844 3.69156 3.70007 3.71363 3.71997 3.73993 3.78797 3.80980 3.82325 3.83022 3.84144 3.85373 3.87703 3.88538 3.89777 3.90388 3.90687 3.91250 3.92021 3.92756 3.94119 3.94933 3.96037 3.97009 3.97246 4.09939 4.21976 4.24103 4.36377 4.64688 4.69565 4.98132 5.00565 5.02097 5.02501 5.03293 5.03384 5.04604 5.12266 5.24284 5.34848 5.38190 5.38654 5.41115 5.43933 5.44333 5.49258 5.50136 5.57434 5.62865 5.63060 5.65115 5.67382 5.68044 5.68825 5.73218 5.73730 5.77810 6.34390 6.36667 6.41107 6.42357 6.47811 6.52816 6.57309 6.64751 6.65639 14.56514 49.88758 49.89433 49.90960 49.91232 49.92011 49.92865 49.94439 49.96169 49.99267 66.83569 66.84884 66.86958 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 H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.908832 -0.439493 -0.425670 -0.462384 0.331390 0.351759 0.395659 0.432553 0.312062 0.374357 0.322498 0.378465 0.358762 0.324174 0.427744 0.344146 0.393251 0.365873 0.483251 0.507900 0.371263 0.296044 -0.754843 -0.680119 -0.653193 -0.749643 -0.691114 -0.772825 -0.737739 -0.654811 -0.658149 -0.00000 -0.7030 -0.6722 0.7777 1.2453 -63.4137 -98.4491 -89.4283 10.9754 4.3417 -1.0709 20.3500 -14.6854 -5.6645 10.9754 4.3417 -1.0709 -41.7905 -13.2588 -16.3769 5.6381 12.6649 60.6992 15.4874 -55.9791 -7.6066 -5.3800 -1265.2258 -1651.8321 -1079.4889 226.6416 -80.0405 31.1749 -19.4177 98.8987 2.7861 -479.4410 -423.2530 -404.9274 -9.0397 12.1999 -6.6523 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-130 LAMSABHI 15-Mar-2024 0 Wavefunction 9-agua-BF3/CONF31 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0421963 RMSD=2.449e-09 Dipole=0.3608758,-0.3202146,-0.0853322 Quadrupole=16.0218068,-8.5039049,-7.5179019,1.1730604,6.3593176,5.0971402 PG=C01 [X(B1F3H18O9)] 0 0.4099662975 -1.0314655868 1.2639928473 0 0.0363644713 -0.8118748585 -0.0807183513 0 -0.4329557863 -2.05464875 1.8003866619 0 1.7531278599 -1.5270688268 1.2815675216 0 0.4175293074 0.1112974098 2.9281079295 0 -1.1816241796 1.1872318873 1.4159765983 0 0.0269448821 0.59398289 -2.6842630158 0 -0.8478719398 2.5043490177 -0.0030852531 0 -2.4690824631 -3.015160911 -0.5827683051 0 -2.2690814735 1.1827233312 0.3019534574 0 -1.9247101509 -2.2882822663 0.6543296094 0 -1.4376196488 0.7866230391 -2.1782809549 0 4.1869535339 -0.1630350572 -0.7040585795 0 2.9120686401 -0.6947380415 -0.0074318267 0 -2.7764828533 -0.7534423708 -0.7329119425 0 -3.7134322177 0.2954468165 -1.397943415 0 2.4777385168 1.4179066951 0.1139602568 0 1.4115589441 1.4335912369 1.2289706388 0 0.7538616905 2.5425869414 -0.231334878 0 -0.2835624652 2.230893742 -1.4961673565 0 2.067935551 -0.4109626608 -2.117475379 0 0.771441114 -1.1618360024 -1.912678845 0 0.2779405437 0.2145565918 1.979148972 0 -1.8200861748 1.7692304111 0.950737152 0 -2.6998906303 -2.3420044426 0.0699690837 0 -0.6938803464 1.2582434576 -2.6108259131 0 3.2276591563 -0.0582884554 -0.6723503984 0 -2.8062573442 0.1622351453 -1.0958243132 0 1.9179623031 2.0307951633 0.6351172369 0 -0.1331126441 2.82641872 -0.668946274 0 1.2840705063 -0.7249172661 -2.6093269647 Gaussian 16 15-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.41,-1.0315,1.264;.0364,-.8119,-.0807;-.433,-2.0546,1.8004;1.7531,-1.5271,1.2816;.4175,.1113,2.9281;-1.1816,1.1872,1.416;.0269,.594,-2.6843;-.8479,2.5043,-.0031;-2.4691,-3.0152,-.5828;-2.2691,1.1827,.302;-1.9247,-2.2883,.6543;-1.4376,.7866,-2.1783;4.187,-.163,-.7041;2.9121,-.6947,-.0074;-2.7765,-.7534,-.7329;-3.7134,.2954,-1.3979;2.4777,1.4179,.114;1.4116,1.4336,1.229;.7539,2.5426,-.2313;-.2836,2.2309,-1.4962;2.0679,-.411,-2.1175;.7714,-1.1618,-1.9127;.2779,.2146,1.9791;-1.8201,1.7692,.9507;-2.6999,-2.342,.07;-.6939,1.2582,-2.6108;3.2277,-.0583,-.6724;-2.8063,.1622,-1.0958;1.918,2.0308,.6351;-.1331,2.8264,-.6689;1.2841,-.7249,-2.6093; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/water/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction 9-agua-BF3/ CONF31 water 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (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 1115.2171948440 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) -0.0354781478 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.412815 0.000000 1.430084 2.302890 0.000000 1.431787 2.305342 2.307916 0.000000 2.018723 3.170263 2.585808 2.679396 0.000000 2.734754 2.778492 3.349338 3.999783 2.449789 0.000000 4.286900 2.958880 5.228656 4.817300 5.646614 4.315617 0.000000 3.961014 3.432964 4.920277 4.966675 3.989966 1.964669 3.406394 0.000000 3.954048 3.373987 3.278387 4.849456 5.516659 4.828316 4.865424 5.781812 0.000000 3.606307 3.072449 4.012136 4.947806 3.906727 1.556802 3.812590 1.964581 4.294760 0.000000 2.720660 2.562399 1.895617 3.807803 4.051436 3.634760 4.823133 4.955915 1.534635 3.505801 0.000000 4.309091 3.021191 4.991189 5.244482 5.474747 3.625563 1.561434 2.833701 4.250075 2.645711 4.209036 0.000000 4.346611 4.246991 5.585160 3.424443 5.241798 5.927849 4.669042 5.740712 7.242386 6.671095 6.611681 5.891605 0.000000 2.826733 2.879022 4.038162 1.922872 3.935710 4.725063 4.141276 4.936733 5.888307 5.519502 5.135342 5.082008 1.547039 0.000000 3.770727 2.888058 3.688205 5.017370 4.934831 3.305679 3.671857 3.855566 2.287446 2.253251 2.237340 2.500689 6.988480 5.734927 0.000000 5.084193 4.125799 5.149154 6.354890 5.984436 3.888892 3.966631 3.877669 3.629468 2.400637 3.753266 2.455505 7.944040 6.841875 1.555734 0.000000 3.405537 3.312119 4.834751 3.249807 3.724395 3.890937 3.809894 3.500534 6.678964 4.756359 5.780086 4.580712 2.467782 2.160242 5.747938 6.471195 0.000000 2.661000 2.940844 3.987050 2.980762 2.371418 2.611563 4.235032 2.787384 6.175206 3.803868 5.031227 4.488402 3.740138 2.882708 5.115838 5.870399 1.542800 0.000000 3.889488 3.433643 5.164398 4.455278 4.000796 2.880404 3.215948 1.618367 6.434239 3.357352 5.594323 3.417104 4.396587 3.897212 4.855793 5.134913 2.087076 1.948058 0.000000 4.329256 3.371096 5.408832 5.097666 4.955646 3.221231 2.046329 1.619419 5.756030 2.876488 5.266968 1.970544 5.132626 4.581235 3.962761 3.939494 3.298218 3.306888 1.665294 0.000000 3.816833 2.904547 4.930092 3.591419 5.334277 5.059560 2.344527 4.633748 5.451762 5.215668 5.210418 3.704973 2.559190 2.290278 5.050020 5.868642 2.914105 3.877101 3.742696 3.590957 0.000000 3.199829 2.004717 4.004315 3.361594 5.017902 4.518023 2.057308 4.439553 3.962886 4.432418 3.889427 2.957530 3.758203 2.903521 3.761170 4.743703 3.697809 4.125040 4.068166 3.577308 1.512167 0.000000 1.442723 2.314082 2.384664 2.386641 0.964713 1.842170 4.685550 3.231077 4.953850 3.199633 3.587620 4.533721 4.756318 3.422273 4.197833 5.228992 3.125075 1.825898 3.245376 4.056935 4.514165 4.157442 0.000000 3.593767 3.342516 4.155489 4.872668 3.415503 0.981226 4.243343 1.547701 5.065889 0.983111 4.069670 3.301901 6.523536 5.420564 3.180133 3.357543 4.392598 3.260920 2.936083 2.925984 5.411458 4.848331 2.806485 0.000000 3.579723 3.138645 2.866341 4.686306 4.889372 4.070919 4.862247 5.188685 0.965649 3.558528 0.972249 4.054167 7.264685 5.849236 1.781576 3.184051 6.398962 5.701090 5.989860 5.403964 5.589812 4.168193 4.364453 4.295586 0.000000 4.634163 3.349641 5.522874 5.375550 5.764591 4.056855 0.982967 2.894271 5.052360 3.312287 4.975342 0.981157 5.429395 4.857434 3.451184 3.393487 4.184390 4.382654 3.067160 1.535211 3.264548 2.913994 4.806411 3.770170 4.916556 0.000000 3.554700 3.332009 4.847678 2.854707 4.570436 5.035296 3.836381 4.860554 6.419033 5.718701 5.768870 4.974588 0.965517 0.973027 6.044554 6.987873 1.832981 3.023069 3.616451 4.271733 1.886193 2.964665 3.975642 5.608384 6.395486 4.568306 0.000000 4.163863 3.171723 4.351456 5.412369 5.156300 3.162150 3.276672 3.242661 3.236164 1.812108 3.137706 1.853306 7.011724 5.883728 0.985422 0.965395 5.564252 4.981063 4.368966 3.286885 5.012991 3.901326 4.355511 2.782693 2.764345 2.821099 6.052777 0.000000 3.470876 3.483332 4.855463 3.619871 3.345680 3.305870 4.081502 2.877741 6.796402 4.285039 5.781084 4.552264 3.428499 2.971472 5.626837 6.233568 0.980095 0.982730 1.538766 3.070688 3.682586 4.242484 2.791920 3.760457 6.384774 4.237299 2.790887 5.367115 0.000000 4.349076 3.689433 5.478351 5.129840 4.540252 2.851879 3.011792 1.028582 6.291918 2.864741 5.578624 2.853173 5.253669 4.702050 4.450495 4.444766 3.068125 2.815682 1.028974 1.030330 4.174145 4.274490 3.742085 2.566496 5.817813 2.558228 4.429033 3.798131 2.557441 0.000000 3.982541 2.821027 4.915480 4.000315 5.666863 5.093038 1.823589 4.665387 4.841313 4.973885 4.836511 3.142953 3.517455 3.069389 4.473236 5.242483 3.665083 4.405444 4.075850 3.526105 0.977205 0.969023 4.790514 5.341406 5.066117 2.800932 2.823793 4.450675 4.303741 4.287828 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;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1393,-1.6836,-.374;.1648,-.6297,.5164;.9224,-2.6397,-.3137;-1.3294,-2.3321,.0877;-.404,-1.8075,-2.3715;.8908,.2423,-2.0199;-.1696,2.0341,1.7603;.2503,2.0561,-1.6201;3.1127,-1.5557,1.8715;1.9427,1.1186,-1.2788;2.4208,-1.8447,.5325;1.2124,2.1546,1.0435;-4.026,-.5372,1.1983;-2.6582,-1.1283,.7824;2.8824,.3429,.6166;3.5445,1.734,.4001;-2.7287,.5148,-.6183;-1.6893,.0546,-1.6614;-1.3173,1.9202,-1.2417;-.2432,2.6406,-.1927;-1.916,.5273,2.1801;-.4788,.0682,2.2821;-.2979,-1.1272,-1.6957;1.3729,1.0948,-2.0796;3.1837,-1.386,.9235;.3765,2.6401,1.2119;-3.1176,-.2936,.9802;2.6953,1.2763,.3621;-2.3246,.7798,-1.471;-.5238,2.5725,-1.1817;-1.0833,.7304,2.6496; 0.4891191 0.4604905 0.3725466 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= 1.47D-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 -1013.04219628476 -1013.04219628 1 1.009727117118e+03 -4.631032815634e+03 1.493070540150e+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. PT4612.600S Fri Mar 15 00:53:40 2024 -24.64461 -24.64301 -24.64175 -19.17094 -19.13961 -19.13254 -19.13128 -19.12703 -19.12685 -19.12594 -19.12288 -19.12210 -6.85444 -1.19792 -1.15442 -1.15297 -1.07671 -1.03031 -1.02713 -1.02097 -1.01786 -1.01388 -1.00994 -1.00460 -1.00001 -0.57672 -0.57061 -0.55758 -0.55055 -0.54249 -0.54010 -0.53745 -0.53468 -0.53075 -0.52472 -0.52147 -0.50226 -0.49400 -0.44374 -0.43437 -0.42954 -0.42546 -0.42180 -0.41747 -0.41093 -0.40795 -0.40102 -0.39419 -0.38643 -0.38298 -0.38159 -0.37131 -0.35934 -0.33615 -0.33242 -0.33181 -0.32919 -0.32810 -0.32689 -0.32168 -0.32066 -0.00605 0.01863 0.02339 0.02947 0.06490 0.06839 0.07705 0.08092 0.08657 0.10915 0.11734 0.12270 0.12576 0.12750 0.13207 0.13877 0.14373 0.15677 0.16198 0.16536 0.16917 0.17425 0.17568 0.18315 0.18720 0.19101 0.19817 0.20484 0.20751 0.21454 0.22127 0.22362 0.22785 0.23017 0.24061 0.24130 0.24354 0.24626 0.25348 0.25902 0.26428 0.26588 0.27001 0.27827 0.28027 0.28164 0.28509 0.29295 0.29658 0.30250 0.30356 0.31052 0.32113 0.32333 0.33309 0.33595 0.35790 0.36618 0.37705 0.38643 0.40064 0.41534 0.42645 0.44089 0.45645 0.46211 0.47123 0.47678 0.48690 0.49367 0.50314 0.50630 0.51538 0.52143 0.52278 0.53339 0.53818 0.54505 0.55683 0.57081 0.58999 0.59485 0.60496 0.61279 0.61315 0.61750 0.62743 0.63445 0.65134 0.65808 0.66922 0.67289 0.69400 0.69926 0.70797 0.78636 0.93892 0.95480 0.96268 0.96533 0.97301 0.97709 0.98413 0.99277 1.00151 1.01456 1.01841 1.02612 1.03743 1.04485 1.04975 1.05843 1.06339 1.06702 1.08164 1.08538 1.09302 1.09729 1.10962 1.11146 1.12137 1.13638 1.14794 1.16344 1.20072 1.21459 1.23946 1.24037 1.26738 1.27326 1.28320 1.29250 1.30200 1.32117 1.33467 1.33612 1.34338 1.35845 1.36536 1.37465 1.37672 1.38059 1.39758 1.40652 1.40942 1.42301 1.43925 1.45126 1.45667 1.47754 1.49122 1.50437 1.50936 1.52092 1.52633 1.54677 1.55919 1.56822 1.57181 1.58273 1.59548 1.60323 1.61920 1.62348 1.63765 1.66458 1.66747 1.67567 1.68777 1.70216 1.71277 1.72906 1.74011 1.76102 1.76513 1.77782 1.79569 1.81750 1.82353 1.86589 1.88408 1.96439 2.01107 2.02621 2.03726 2.05689 2.08265 2.12624 2.15062 2.15569 2.21918 2.22159 2.23221 2.24106 2.27194 2.30013 2.30897 2.31602 2.33632 2.34175 2.36238 2.39807 2.42365 2.46578 2.48457 2.51720 2.55672 2.59800 2.61938 2.62632 2.67915 2.68845 2.70275 2.71253 2.71916 2.72958 2.75796 2.77081 2.79941 2.82615 2.84685 2.86943 2.88489 2.95272 3.06283 3.08155 3.08530 3.08883 3.09848 3.10662 3.12392 3.12882 3.13296 3.13533 3.15185 3.15469 3.15795 3.16201 3.17123 3.19214 3.23811 3.29902 3.30130 3.31458 3.31677 3.32228 3.33791 3.34339 3.36729 3.36990 3.47844 3.53287 3.66663 3.66844 3.69156 3.70007 3.71363 3.71997 3.73993 3.78797 3.80980 3.82325 3.83022 3.84144 3.85373 3.87703 3.88538 3.89777 3.90388 3.90687 3.91250 3.92021 3.92756 3.94119 3.94933 3.96037 3.97009 3.97246 4.09939 4.21976 4.24103 4.36377 4.64688 4.69565 4.98132 5.00565 5.02097 5.02501 5.03293 5.03384 5.04604 5.12266 5.24284 5.34848 5.38190 5.38654 5.41115 5.43933 5.44333 5.49258 5.50136 5.57434 5.62865 5.63060 5.65115 5.67382 5.68044 5.68825 5.73218 5.73730 5.77810 6.34390 6.36667 6.41107 6.42357 6.47811 6.52816 6.57309 6.64751 6.65639 14.56514 49.88758 49.89433 49.90960 49.91232 49.92011 49.92865 49.94439 49.96169 49.99267 66.83569 66.84884 66.86958 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 H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.908832 -0.439493 -0.425670 -0.462384 0.331390 0.351759 0.395659 0.432553 0.312062 0.374357 0.322498 0.378465 0.358762 0.324174 0.427744 0.344146 0.393251 0.365873 0.483251 0.507900 0.371263 0.296044 -0.754843 -0.680119 -0.653193 -0.749643 -0.691114 -0.772825 -0.737739 -0.654811 -0.658149 -0.00000 -0.7030 -0.6722 0.7777 1.2453 -63.4137 -98.4491 -89.4283 10.9754 4.3417 -1.0709 20.3500 -14.6854 -5.6645 10.9754 4.3417 -1.0709 -41.7905 -13.2588 -16.3769 5.6381 12.6649 60.6992 15.4874 -55.9791 -7.6066 -5.3800 -1265.2258 -1651.8321 -1079.4889 226.6416 -80.0405 31.1749 -19.4177 98.8987 2.7861 -479.4410 -423.2530 -404.9274 -9.0397 12.1999 -6.6523 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-130 LAMSABHI 15-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF31 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0421963 RMSD=2.449e-09 Dipole=0.3608758,-0.3202146,-0.0853322 Quadrupole=16.0218068,-8.5039049,-7.5179019,1.1730604,6.3593176,5.0971402 PG=C01 [X(B1F3H18O9)] 0 0.4099662975 -1.0314655868 1.2639928473 0 0.0363644713 -0.8118748585 -0.0807183513 0 -0.4329557863 -2.05464875 1.8003866619 0 1.7531278599 -1.5270688268 1.2815675216 0 0.4175293074 0.1112974098 2.9281079295 0 -1.1816241796 1.1872318873 1.4159765983 0 0.0269448821 0.59398289 -2.6842630158 0 -0.8478719398 2.5043490177 -0.0030852531 0 -2.4690824631 -3.015160911 -0.5827683051 0 -2.2690814735 1.1827233312 0.3019534574 0 -1.9247101509 -2.2882822663 0.6543296094 0 -1.4376196488 0.7866230391 -2.1782809549 0 4.1869535339 -0.1630350572 -0.7040585795 0 2.9120686401 -0.6947380415 -0.0074318267 0 -2.7764828533 -0.7534423708 -0.7329119425 0 -3.7134322177 0.2954468165 -1.397943415 0 2.4777385168 1.4179066951 0.1139602568 0 1.4115589441 1.4335912369 1.2289706388 0 0.7538616905 2.5425869414 -0.231334878 0 -0.2835624652 2.230893742 -1.4961673565 0 2.067935551 -0.4109626608 -2.117475379 0 0.771441114 -1.1618360024 -1.912678845 0 0.2779405437 0.2145565918 1.979148972 0 -1.8200861748 1.7692304111 0.950737152 0 -2.6998906303 -2.3420044426 0.0699690837 0 -0.6938803464 1.2582434576 -2.6108259131 0 3.2276591563 -0.0582884554 -0.6723503984 0 -2.8062573442 0.1622351453 -1.0958243132 0 1.9179623031 2.0307951633 0.6351172369 0 -0.1331126441 2.82641872 -0.668946274 0 1.2840705063 -0.7249172661 -2.6093269647 Gaussian 16 15-Mar-2024 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 scrf=(smd,Solvent=Water) 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;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.41,-1.0315,1.264;.0364,-.8119,-.0807;-.433,-2.0546,1.8004;1.7531,-1.5271,1.2816;.4175,.1113,2.9281;-1.1816,1.1872,1.416;.0269,.594,-2.6843;-.8479,2.5043,-.0031;-2.4691,-3.0152,-.5828;-2.2691,1.1827,.302;-1.9247,-2.2883,.6543;-1.4376,.7866,-2.1783;4.187,-.163,-.7041;2.9121,-.6947,-.0074;-2.7765,-.7534,-.7329;-3.7134,.2954,-1.3979;2.4777,1.4179,.114;1.4116,1.4336,1.229;.7539,2.5426,-.2313;-.2836,2.2309,-1.4962;2.0679,-.411,-2.1175;.7714,-1.1618,-1.9127;.2779,.2146,1.9791;-1.8201,1.7692,.9507;-2.6999,-2.342,.07;-.6939,1.2582,-2.6108;3.2277,-.0583,-.6724;-2.8063,.1622,-1.0958;1.918,2.0308,.6351;-.1331,2.8264,-.6689;1.2841,-.7249,-2.6093; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/water/C #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 9-agua-BF3/ CONF31 water 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (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 1115.2171948440 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) -0.0354781478 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.412815 0.000000 1.430084 2.302890 0.000000 1.431787 2.305342 2.307916 0.000000 2.018723 3.170263 2.585808 2.679396 0.000000 2.734754 2.778492 3.349338 3.999783 2.449789 0.000000 4.286900 2.958880 5.228656 4.817300 5.646614 4.315617 0.000000 3.961014 3.432964 4.920277 4.966675 3.989966 1.964669 3.406394 0.000000 3.954048 3.373987 3.278387 4.849456 5.516659 4.828316 4.865424 5.781812 0.000000 3.606307 3.072449 4.012136 4.947806 3.906727 1.556802 3.812590 1.964581 4.294760 0.000000 2.720660 2.562399 1.895617 3.807803 4.051436 3.634760 4.823133 4.955915 1.534635 3.505801 0.000000 4.309091 3.021191 4.991189 5.244482 5.474747 3.625563 1.561434 2.833701 4.250075 2.645711 4.209036 0.000000 4.346611 4.246991 5.585160 3.424443 5.241798 5.927849 4.669042 5.740712 7.242386 6.671095 6.611681 5.891605 0.000000 2.826733 2.879022 4.038162 1.922872 3.935710 4.725063 4.141276 4.936733 5.888307 5.519502 5.135342 5.082008 1.547039 0.000000 3.770727 2.888058 3.688205 5.017370 4.934831 3.305679 3.671857 3.855566 2.287446 2.253251 2.237340 2.500689 6.988480 5.734927 0.000000 5.084193 4.125799 5.149154 6.354890 5.984436 3.888892 3.966631 3.877669 3.629468 2.400637 3.753266 2.455505 7.944040 6.841875 1.555734 0.000000 3.405537 3.312119 4.834751 3.249807 3.724395 3.890937 3.809894 3.500534 6.678964 4.756359 5.780086 4.580712 2.467782 2.160242 5.747938 6.471195 0.000000 2.661000 2.940844 3.987050 2.980762 2.371418 2.611563 4.235032 2.787384 6.175206 3.803868 5.031227 4.488402 3.740138 2.882708 5.115838 5.870399 1.542800 0.000000 3.889488 3.433643 5.164398 4.455278 4.000796 2.880404 3.215948 1.618367 6.434239 3.357352 5.594323 3.417104 4.396587 3.897212 4.855793 5.134913 2.087076 1.948058 0.000000 4.329256 3.371096 5.408832 5.097666 4.955646 3.221231 2.046329 1.619419 5.756030 2.876488 5.266968 1.970544 5.132626 4.581235 3.962761 3.939494 3.298218 3.306888 1.665294 0.000000 3.816833 2.904547 4.930092 3.591419 5.334277 5.059560 2.344527 4.633748 5.451762 5.215668 5.210418 3.704973 2.559190 2.290278 5.050020 5.868642 2.914105 3.877101 3.742696 3.590957 0.000000 3.199829 2.004717 4.004315 3.361594 5.017902 4.518023 2.057308 4.439553 3.962886 4.432418 3.889427 2.957530 3.758203 2.903521 3.761170 4.743703 3.697809 4.125040 4.068166 3.577308 1.512167 0.000000 1.442723 2.314082 2.384664 2.386641 0.964713 1.842170 4.685550 3.231077 4.953850 3.199633 3.587620 4.533721 4.756318 3.422273 4.197833 5.228992 3.125075 1.825898 3.245376 4.056935 4.514165 4.157442 0.000000 3.593767 3.342516 4.155489 4.872668 3.415503 0.981226 4.243343 1.547701 5.065889 0.983111 4.069670 3.301901 6.523536 5.420564 3.180133 3.357543 4.392598 3.260920 2.936083 2.925984 5.411458 4.848331 2.806485 0.000000 3.579723 3.138645 2.866341 4.686306 4.889372 4.070919 4.862247 5.188685 0.965649 3.558528 0.972249 4.054167 7.264685 5.849236 1.781576 3.184051 6.398962 5.701090 5.989860 5.403964 5.589812 4.168193 4.364453 4.295586 0.000000 4.634163 3.349641 5.522874 5.375550 5.764591 4.056855 0.982967 2.894271 5.052360 3.312287 4.975342 0.981157 5.429395 4.857434 3.451184 3.393487 4.184390 4.382654 3.067160 1.535211 3.264548 2.913994 4.806411 3.770170 4.916556 0.000000 3.554700 3.332009 4.847678 2.854707 4.570436 5.035296 3.836381 4.860554 6.419033 5.718701 5.768870 4.974588 0.965517 0.973027 6.044554 6.987873 1.832981 3.023069 3.616451 4.271733 1.886193 2.964665 3.975642 5.608384 6.395486 4.568306 0.000000 4.163863 3.171723 4.351456 5.412369 5.156300 3.162150 3.276672 3.242661 3.236164 1.812108 3.137706 1.853306 7.011724 5.883728 0.985422 0.965395 5.564252 4.981063 4.368966 3.286885 5.012991 3.901326 4.355511 2.782693 2.764345 2.821099 6.052777 0.000000 3.470876 3.483332 4.855463 3.619871 3.345680 3.305870 4.081502 2.877741 6.796402 4.285039 5.781084 4.552264 3.428499 2.971472 5.626837 6.233568 0.980095 0.982730 1.538766 3.070688 3.682586 4.242484 2.791920 3.760457 6.384774 4.237299 2.790887 5.367115 0.000000 4.349076 3.689433 5.478351 5.129840 4.540252 2.851879 3.011792 1.028582 6.291918 2.864741 5.578624 2.853173 5.253669 4.702050 4.450495 4.444766 3.068125 2.815682 1.028974 1.030330 4.174145 4.274490 3.742085 2.566496 5.817813 2.558228 4.429033 3.798131 2.557441 0.000000 3.982541 2.821027 4.915480 4.000315 5.666863 5.093038 1.823589 4.665387 4.841313 4.973885 4.836511 3.142953 3.517455 3.069389 4.473236 5.242483 3.665083 4.405444 4.075850 3.526105 0.977205 0.969023 4.790514 5.341406 5.066117 2.800932 2.823793 4.450675 4.303741 4.287828 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;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1393,-1.6836,-.374;.1648,-.6297,.5164;.9224,-2.6397,-.3137;-1.3294,-2.3321,.0877;-.404,-1.8075,-2.3715;.8908,.2423,-2.0199;-.1696,2.0341,1.7603;.2503,2.0561,-1.6201;3.1127,-1.5557,1.8715;1.9427,1.1186,-1.2788;2.4208,-1.8447,.5325;1.2124,2.1546,1.0435;-4.026,-.5372,1.1983;-2.6582,-1.1283,.7824;2.8824,.3429,.6166;3.5445,1.734,.4001;-2.7287,.5148,-.6183;-1.6893,.0546,-1.6614;-1.3173,1.9202,-1.2417;-.2432,2.6406,-.1927;-1.916,.5273,2.1801;-.4788,.0682,2.2821;-.2979,-1.1272,-1.6957;1.3729,1.0948,-2.0796;3.1837,-1.386,.9235;.3765,2.6401,1.2119;-3.1176,-.2936,.9802;2.6953,1.2763,.3621;-2.3246,.7798,-1.471;-.5238,2.5725,-1.1817;-1.0833,.7304,2.6496; 0.4891191 0.4604905 0.3725466 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= 4.32D-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= 736 736 736 736 736 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04904205309 -1013.08757475221 -0.038532699120 -1013.08774669652 -0.000171944318 -1013.08790508564 -0.000158389117 -1013.08791403808 -0.000008952441 -1013.08791496608 -0.000000927993 -1013.08791499141 -0.000000025334 -1013.08791500371 -0.000000012302 -1013.08791500366 0.000000000054 -1013.08791500 9 1.009599761250e+03 -4.631406305787e+03 1.493525667453e+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. PT3172.900S Fri Mar 15 01:00:20 2024 -24.64268 -24.64112 -24.63960 -19.17035 -19.13918 -19.13216 -19.13102 -19.12681 -19.12664 -19.12577 -19.12273 -19.12015 -6.84431 -1.19408 -1.15133 -1.15002 -1.07558 -1.02922 -1.02611 -1.01972 -1.01654 -1.01260 -1.00870 -1.00325 -0.99828 -0.57336 -0.56947 -0.55652 -0.54895 -0.54098 -0.53901 -0.53634 -0.53349 -0.52952 -0.52321 -0.51909 -0.49936 -0.49106 -0.44311 -0.43397 -0.42949 -0.42468 -0.42083 -0.41705 -0.41048 -0.40780 -0.40072 -0.39359 -0.38577 -0.38258 -0.38118 -0.37038 -0.35825 -0.33636 -0.33264 -0.33199 -0.32928 -0.32824 -0.32695 -0.32123 -0.32072 -0.00646 0.01781 0.02248 0.02867 0.06287 0.06654 0.07505 0.07956 0.08439 0.10757 0.11551 0.12115 0.12403 0.12545 0.12995 0.13625 0.14157 0.15471 0.15930 0.16207 0.16703 0.17233 0.17362 0.17926 0.18157 0.18764 0.19511 0.19933 0.20181 0.20848 0.21706 0.22116 0.22260 0.22738 0.22993 0.23575 0.23951 0.24171 0.24615 0.25379 0.25782 0.26104 0.26426 0.27078 0.27573 0.27710 0.28175 0.28598 0.29130 0.29348 0.29914 0.30342 0.31074 0.31211 0.31758 0.32523 0.34280 0.35786 0.36491 0.36934 0.37349 0.39067 0.40210 0.41696 0.41886 0.42744 0.43855 0.44713 0.45265 0.46611 0.47591 0.48214 0.48413 0.49161 0.49485 0.49816 0.50590 0.51590 0.51908 0.52253 0.53302 0.53505 0.54978 0.55500 0.56163 0.56670 0.57293 0.57927 0.58774 0.59242 0.59875 0.60483 0.60951 0.61785 0.62738 0.63318 0.63746 0.65802 0.66258 0.66766 0.67827 0.68223 0.68854 0.69667 0.70916 0.72491 0.74091 0.74784 0.76163 0.76948 0.77731 0.77937 0.79429 0.80747 0.81460 0.82416 0.83122 0.84065 0.84920 0.85596 0.86478 0.86849 0.87080 0.88521 0.88860 0.90989 0.91834 0.92673 0.93205 0.93318 0.93921 0.94729 0.95409 0.96140 0.96619 0.96925 0.98242 0.99085 0.99527 1.00049 1.00566 1.01777 1.02096 1.02662 1.03205 1.03504 1.04253 1.04438 1.05391 1.06414 1.06606 1.07157 1.08057 1.08313 1.08828 1.09527 1.10622 1.11332 1.12271 1.13379 1.14042 1.14954 1.15723 1.16196 1.17374 1.17621 1.18163 1.20117 1.20752 1.21204 1.22134 1.23249 1.23888 1.25420 1.26157 1.26352 1.27007 1.28392 1.28737 1.30307 1.31227 1.31813 1.32282 1.32896 1.34015 1.34983 1.35441 1.35884 1.36204 1.37264 1.37846 1.39092 1.39505 1.40376 1.40964 1.41996 1.43130 1.43901 1.45641 1.45962 1.47097 1.47716 1.48215 1.48798 1.49641 1.50352 1.51673 1.52371 1.53535 1.54445 1.55099 1.55576 1.56616 1.57306 1.58358 1.59249 1.60065 1.60795 1.61501 1.63466 1.63598 1.64228 1.66821 1.67501 1.68625 1.71372 1.71646 1.72838 1.74188 1.75329 1.77100 1.77987 1.80103 1.81375 1.82098 1.82512 1.84702 1.87291 1.89320 1.91229 1.93349 1.96112 1.97395 1.97824 1.98769 2.02295 2.04141 2.04602 2.06023 2.08643 2.11341 2.12245 2.15451 2.15991 2.18675 2.20449 2.22562 2.22696 2.24488 2.25288 2.26457 2.26784 2.30308 2.31157 2.35338 2.39041 2.40409 2.41873 2.53250 2.58128 2.58917 2.70419 2.71545 2.72782 2.73537 2.75572 2.76675 2.77867 2.78318 2.79209 2.80957 2.81778 2.83332 2.83835 2.84403 2.85860 2.88005 2.91276 2.95365 2.99281 2.99990 3.02004 3.03723 3.07706 3.12539 3.15138 3.16354 3.17816 3.20491 3.21550 3.23059 3.25567 3.27044 3.28520 3.30008 3.30513 3.31628 3.33399 3.35191 3.36387 3.37923 3.38946 3.39669 3.40022 3.42027 3.42488 3.44683 3.45356 3.45627 3.46154 3.47034 3.48037 3.48104 3.49465 3.50469 3.50800 3.51586 3.53498 3.53675 3.54887 3.55607 3.56535 3.58358 3.59767 3.60162 3.61115 3.63062 3.64581 3.66511 3.72949 3.79250 3.81807 3.83899 3.90626 3.93559 3.95206 3.97522 4.00189 4.01014 4.02844 4.04899 4.05601 4.06233 4.07555 4.08245 4.10577 4.12392 4.14796 4.15761 4.17557 4.18148 4.20280 4.21700 4.22928 4.24222 4.26873 4.27263 4.27495 4.31234 4.33965 4.34794 4.35642 4.36716 4.38100 4.40412 4.41361 4.43670 4.62212 4.63422 4.64021 4.65409 4.67582 4.68171 4.69221 4.70483 4.72438 4.72665 4.73884 4.75108 4.75674 4.76572 4.78200 4.78413 4.79586 4.81964 4.84295 4.85243 4.86554 4.88496 4.89001 4.89917 4.90195 4.91843 4.92354 4.93174 4.97812 4.98951 5.00179 5.01039 5.02216 5.04980 5.05381 5.05957 5.06890 5.07703 5.08927 5.11309 5.12218 5.14879 5.15905 5.16831 5.18246 5.19249 5.20693 5.21974 5.23496 5.23940 5.24400 5.26324 5.28409 5.28797 5.30015 5.30997 5.31603 5.32171 5.33877 5.34572 5.35319 5.37900 5.37948 5.38712 5.39106 5.40202 5.41393 5.41692 5.42991 5.43539 5.43922 5.45371 5.45650 5.47156 5.48732 5.49855 5.53092 5.54847 5.55333 5.55972 5.56894 5.57671 5.57987 5.58267 5.59176 5.59951 5.60253 5.60921 5.61812 5.62212 5.63888 5.64179 5.66474 5.69729 5.70398 5.73017 5.74895 5.76271 5.77667 5.79144 5.81148 5.82211 5.87185 5.89541 5.89921 5.91211 5.95948 5.97599 5.99637 6.12258 6.45637 6.48753 6.53103 6.55645 6.59153 6.62723 6.65461 6.65659 6.65957 6.68520 6.70690 6.73213 6.73960 6.75505 6.76021 6.77811 6.81036 6.86392 6.87086 6.92676 6.94885 6.95242 6.95740 6.98303 6.99475 7.00456 7.01539 7.01979 7.03547 7.04733 7.06250 7.07581 7.08208 7.08947 7.12791 7.13443 7.14296 7.15900 7.16336 7.24896 7.33294 7.37966 7.40448 7.43217 7.47490 7.66270 8.05789 8.09612 14.36268 14.36737 14.37700 14.38016 14.38835 14.39111 14.39543 14.40035 14.41202 14.41686 14.42013 14.42424 14.42900 14.43369 14.43905 14.44901 14.45856 14.46518 14.46935 14.47794 14.48880 14.49538 14.50344 14.51103 14.51529 14.53446 14.59652 14.66044 14.67117 14.67969 14.68543 14.68958 14.69684 14.69943 14.71269 14.85735 14.89104 14.98977 15.05183 15.06221 15.06674 15.07436 15.07511 15.08180 15.10583 16.04230 19.36150 19.36838 19.37729 19.38323 19.40081 19.41620 19.43653 19.44284 19.47025 19.50216 19.53163 19.53925 19.60134 19.63289 19.67252 50.01262 50.01977 50.02710 50.03738 50.05225 50.06900 50.08253 50.10421 50.19733 66.99737 67.06485 67.07724 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 H H H H H H H H H H H H H H H H H H O O O O O O O O O 1.189571 -0.373615 -0.487694 -0.528420 0.313963 0.427228 0.447408 0.543833 0.284069 0.433644 0.359511 0.426662 0.315962 0.347470 0.482253 0.306874 0.425745 0.445005 0.610815 0.612653 0.388938 0.343940 -0.961018 -0.857743 -0.685248 -0.881324 -0.664769 -0.767209 -0.895899 -0.842477 -0.760129 -0.00000 -0.6853 -0.2404 0.6573 0.9795 -62.7539 -96.9141 -88.2856 10.4915 4.1468 -1.0145 19.8973 -14.2629 -5.6344 10.4915 4.1468 -1.0145 -40.1744 -9.5723 -16.3713 5.4174 13.6858 59.2525 14.7114 -53.0554 -8.0041 -5.4334 -1251.7327 -1629.1473 -1064.5149 218.5594 -78.4608 30.9588 -18.2598 94.9082 3.1829 -477.2447 -419.9521 -399.8228 -9.5765 11.8916 -7.7093 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-130 LAMSABHI 15-Mar-2024 0 Single Point 9-agua-BF3/ CONF31 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.087915 RMSD=7.901e-09 Dipole=0.3154488,-0.162524,-0.1503076 Quadrupole=15.6191241,-8.2745893,-7.3445349,1.2342047,6.074135,4.8713669 PG=C01 [X(B1F3H18O9)] 0 0.4099662975 -1.0314655868 1.2639928473 0 0.0363644713 -0.8118748585 -0.0807183513 0 -0.4329557863 -2.05464875 1.8003866619 0 1.7531278599 -1.5270688268 1.2815675216 0 0.4175293074 0.1112974098 2.9281079295 0 -1.1816241796 1.1872318873 1.4159765983 0 0.0269448821 0.59398289 -2.6842630158 0 -0.8478719398 2.5043490177 -0.0030852531 0 -2.4690824631 -3.015160911 -0.5827683051 0 -2.2690814735 1.1827233312 0.3019534574 0 -1.9247101509 -2.2882822663 0.6543296094 0 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