Gaussian 16 GINC-CIBELES2-133 LAMSABHI Optimization 9Agua-BF3 CONF42 gas EM64L-G16RevC.01 29-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 61 61 394 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(BF3H18O9)] C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 211.8008096 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.096,-1.8977,-.8158;.3595,-2.836,-1.6983;-1.1185,-2.3458,-.0008;.9926,-1.4613,-.006;-.6021,-.7166,-1.6021;-1.2247,.0272,-1.1625;.1416,-.2594,-2.0997;-2.2334,1.9251,2.4939;2.6408,2.7576,-.4894;1.1979,-1.3606,1.6641;1.4529,.4772,-2.6422;1.77,.997,-1.8741;-1.9534,1.1383,-.7232;-1.5295,1.9371,-1.1139;2.1019,-.213,-2.7995;-1.9241,1.2595,.2483;1.8849,2.1717,-.5637;1.625,1.9301,.3749;-1.62,1.3993,1.9765;-1.6808,.4613,2.3141;1.2178,-1.1064,2.6057;1.8489,-1.6857,3.0367;-.4554,3.1265,-1.7828;.3943,2.9411,-1.3434;-.3043,2.9342,-2.711;-1.5848,-1.0957,2.7398;-.635,-1.2191,2.9094;-1.7568,-1.6318,1.9571;1.1754,1.6897,1.8855;1.3904,.8133,2.2384;.2069,1.7517,1.9685; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212045/Gau-7708.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212045/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF42/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 9Agua-BF3 CONF42 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 4 5 5 6 7 8 9 10 11 11 12 13 13 14 16 17 17 18 19 19 20 21 21 23 23 26 26 29 29 2 3 4 5 10 6 7 13 11 19 17 21 12 15 17 14 16 23 19 18 24 29 20 31 26 22 27 24 25 27 28 30 31 1.3663 1.3823 1.4252 1.5064 1.6857 1.065 1.0049 1.3995 1.5988 0.9594 0.9592 0.9755 0.9801 0.9603 1.7637 0.9851 0.9794 1.7366 1.7603 1.0034 1.8498 1.5943 0.9988 1.8607 1.617 0.9589 1.8809 0.9743 0.9599 0.9727 0.9641 0.9689 0.974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 6 7 7 12 11 6 6 14 9 9 9 12 12 18 8 8 8 16 16 20 10 10 22 14 14 24 20 20 27 21 18 18 30 19 1 1 1 1 1 1 4 5 5 5 11 11 11 12 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 21 21 21 23 23 23 26 26 26 27 29 29 29 31 3 4 5 4 5 5 10 6 7 7 12 15 15 17 14 16 16 12 18 24 18 24 24 16 20 31 20 31 31 22 27 27 24 25 25 27 28 28 26 30 31 31 29 113.8784 108.8219 108.2598 109.2231 108.2653 108.2504 132.3997 121.9104 111.5067 108.6176 104.1103 106.1883 106.9109 163.0553 107.1729 113.2071 106.2686 121.048 106.1857 114.43 121.1766 84.9137 106.6023 117.5563 107.0709 121.7518 104.2873 100.3952 103.8273 106.8522 96.9016 122.6494 103.6142 109.4248 105.1065 103.061 108.1238 104.1979 157.8362 114.7638 110.5765 104.309 164.7174 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 5 5 4 13 13 17 19 17 5 5 4 13 13 17 19 17 6 7 10 14 16 18 20 24 6 7 10 14 16 18 20 24 13 11 21 23 19 29 26 23 13 11 21 23 19 29 26 23 9 4 8 7 1 1 1 1 9 4 8 7 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 174.7049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 170.8934 167.94 168.5439 173.457 184.2035 173.1532 166.5015 173.0982 184.4955 184.9919 186.2535 174.1213 183.3494 175.203 181.8227 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 2 3 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 7 15 11 11 11 6 6 6 14 14 14 6 6 16 16 9 9 12 12 18 18 9 9 12 12 24 24 8 8 16 16 31 31 8 16 20 10 22 20 28 18 30 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 11 11 12 12 12 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 21 21 26 26 29 29 4 4 4 5 5 5 5 5 5 21 21 11 11 11 11 13 13 13 13 12 12 17 17 17 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 23 29 29 29 29 29 29 26 26 26 26 26 26 31 31 31 27 27 27 27 31 31 10 10 10 6 7 6 7 6 7 22 27 12 15 12 15 14 16 14 16 17 17 9 18 24 8 20 31 8 20 31 24 25 24 25 14 25 14 25 14 25 30 31 30 31 30 31 27 28 27 28 27 28 29 29 29 26 26 21 21 19 19 -127.223 -2.3492 115.3279 164.1725 -65.3159 40.2706 170.7822 -78.0182 52.4934 115.7377 -13.0665 -80.2534 30.8896 53.0611 164.204 135.5372 19.7896 5.0856 -110.662 -63.7489 -175.8898 -125.8463 96.0343 -10.311 -161.5321 -41.9241 64.4009 83.9103 -156.4817 -50.1567 -59.5499 50.0568 58.3546 167.9614 -160.5442 87.7675 78.6696 -33.0187 -41.405 -153.0933 -105.7415 135.7374 39.5918 -78.9292 133.4533 14.9322 -125.588 125.8376 107.598 -0.9764 4.6006 -103.9737 158.7313 -69.4596 38.2109 -44.6329 -159.7442 -46.911 65.9245 83.1201 -40.7629 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1095.7143029910 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= 1.82D-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 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00026 0.00178 0.00278 0.00348 0.00433 0.00458 0.00574 0.00665 0.00779 0.01042 0.01224 0.01432 0.01498 0.01662 0.01785 0.01959 0.02349 0.02514 0.02575 0.03015 0.03129 0.03245 0.03532 0.03617 0.04118 0.04582 0.04854 0.04929 0.05102 0.05304 0.05554 0.05675 0.05881 0.05946 0.06206 0.06483 0.06776 0.06943 0.07121 0.07457 0.07667 0.08001 0.08132 0.08534 0.08831 0.08884 0.09104 0.09324 0.10370 0.10469 0.11079 0.11393 0.11718 0.11763 0.12660 0.13424 0.13899 0.14019 0.15426 0.16415 0.17250 0.18455 0.20289 0.25321 0.27715 0.36504 0.39220 0.42859 0.44731 0.45764 0.47638 0.48253 0.49391 0.50137 0.50648 0.51700 0.51780 0.52385 0.53733 0.53918 0.55419 0.55447 0.55555 0.55639 0.55725 0.56402 0.74681 -2.00641088e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 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 2.58251 2.64501 2.71317 2.85985 3.22703 1.96770 1.89322 2.78092 3.07416 1.81797 1.81843 1.84964 1.85539 1.81903 3.35505 1.85564 1.84871 3.34854 3.41591 1.89733 3.47115 3.05125 1.88644 3.51860 3.12292 1.81805 3.64469 1.84685 1.81785 1.83837 1.83408 1.84129 1.84512 1.98405 1.91757 1.91246 1.91251 1.86562 1.86747 2.32478 2.05959 1.97674 1.89942 1.90403 1.94546 1.86420 2.89218 1.91107 2.02928 1.86140 2.15436 1.85769 2.05449 1.99315 1.53069 1.84114 2.10397 1.87647 2.18891 1.83541 1.64186 1.76611 1.86926 1.70955 2.17064 1.85855 2.06121 1.85700 1.85935 1.87398 1.81356 2.71623 2.03765 2.02093 1.83448 2.86525 3.05884 3.09172 2.89049 2.95569 3.02481 3.14067 2.96194 2.91081 3.03862 3.23371 3.19671 3.24481 3.01591 3.18022 3.02060 3.03181 -2.33777 -0.14610 1.87053 2.59978 -1.43558 0.44250 2.69032 -1.60522 0.64261 2.37407 0.08885 -1.57877 0.45860 0.70684 2.74421 2.51861 0.42575 0.24296 -1.84990 -0.83993 -2.94490 -2.53141 1.44881 -0.40057 -2.77906 -0.63316 1.14432 1.42889 -2.70838 -0.93090 -0.95015 1.08682 1.19657 -3.04964 -2.77785 1.34046 1.27641 -0.88846 -0.71199 -2.87686 -1.80592 2.30612 0.64858 -1.52256 2.28867 0.11752 -2.18051 2.20465 1.80644 -0.09159 0.14473 -1.75329 2.74615 -1.22410 0.63191 -0.80924 -2.85264 -0.98049 0.99567 1.63543 -0.64061 0.00006 -0.00001 -0.00001 0.00006 -0.00002 0.00001 0.00000 0.00001 0.00002 0.00002 0.00002 0.00004 0.00002 0.00001 -0.00000 -0.00001 0.00002 0.00003 0.00002 0.00002 0.00001 -0.00000 0.00006 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00002 0.00002 0.00003 0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00000 -0.00000 -0.00002 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00002 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00010 -0.00012 0.00007 -0.00001 -0.00052 0.00005 0.00009 -0.00023 -0.00070 -0.00002 -0.00002 0.00002 0.00004 -0.00001 -0.00064 -0.00005 -0.00000 0.00036 -0.00018 -0.00006 0.00005 0.00019 -0.00005 -0.00007 0.00006 -0.00001 -0.00068 -0.00003 -0.00002 0.00002 -0.00004 -0.00003 -0.00001 0.00001 -0.00005 0.00004 0.00001 0.00008 -0.00010 -0.00042 0.00023 0.00017 -0.00000 0.00031 -0.00008 0.00004 -0.00020 -0.00004 -0.00007 -0.00008 0.00000 0.00004 -0.00013 -0.00017 0.00008 0.00022 0.00005 0.00009 -0.00032 0.00026 0.00012 -0.00015 0.00003 0.00011 -0.00042 0.00025 0.00008 0.00003 -0.00025 0.00032 -0.00005 0.00039 0.00040 -0.00014 0.00000 0.00009 0.00011 0.00017 0.00023 -0.00008 -0.00055 0.00006 0.00017 -0.00026 -0.00006 -0.00009 -0.00011 0.00027 0.00014 -0.00001 -0.00000 -0.00002 -0.00032 -0.00033 -0.00028 -0.00042 -0.00003 -0.00051 -0.00011 -0.00052 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0.00046 0.00051 -0.00003 -0.00007 -0.00017 -0.00057 2.58249 2.64489 2.71316 2.86002 3.22633 1.96775 1.89325 2.78071 3.07389 1.81798 1.81843 1.84968 1.85543 1.81903 3.35461 1.85559 1.84871 3.34922 3.41592 1.89731 3.47139 3.05140 1.88648 3.51842 3.12271 1.81805 3.64393 1.84683 1.81785 1.83842 1.83407 1.84129 1.84513 1.98413 1.91755 1.91239 1.91257 1.86564 1.86739 2.32432 2.05976 1.97671 1.89944 1.90438 1.94541 1.86423 2.89198 1.91094 2.02923 1.86135 2.15437 1.85771 2.05427 1.99289 1.53086 1.84148 2.10408 1.87648 2.18857 1.83561 1.64203 1.76601 1.86930 1.70966 2.17024 1.85893 2.06123 1.85701 1.85902 1.87409 1.81350 2.71669 2.03796 2.02093 1.83446 2.86542 3.05908 3.09173 2.89077 2.95550 3.02427 3.14067 2.96218 2.91043 3.03855 3.23357 3.19676 3.24506 3.01602 3.18030 3.02062 3.03173 -2.33807 -0.14628 1.87037 2.59955 -1.43565 0.44220 2.69019 -1.60555 0.64243 2.37361 0.08876 -1.57941 0.45819 0.70647 2.74407 2.51911 0.42638 0.24320 -1.84953 -0.83740 -2.94252 -2.53371 1.44681 -0.40300 -2.77972 -0.63359 1.14383 1.42850 -2.70856 -0.93114 -0.95001 1.08723 1.19646 -3.04949 -2.77765 1.34052 1.27655 -0.88847 -0.71161 -2.87663 -1.80591 2.30588 0.64840 -1.52299 2.28875 0.11735 -2.18030 2.20499 1.80631 -0.09159 0.14441 -1.75349 2.74625 -1.22392 0.63232 -0.80878 -2.85213 -0.98053 0.99560 1.63525 -0.64119 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000014 0.001410 0.000399 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.994657e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 4 5 5 6 7 8 9 10 11 11 12 13 13 14 16 17 17 18 19 19 20 21 21 23 23 26 26 29 29 2 3 4 5 10 6 7 13 11 19 17 21 12 15 17 14 16 23 19 18 24 29 20 31 26 22 27 24 25 27 28 30 31 1.3666 1.3997 1.4358 1.5134 1.7077 1.0413 1.0018 1.4716 1.6268 0.962 0.9623 0.9788 0.9818 0.9626 1.7754 0.982 0.9783 1.772 1.8076 1.004 1.8369 1.6147 0.9983 1.862 1.6526 0.9621 1.9287 0.9773 0.962 0.9728 0.9706 0.9744 0.9764 -DE/DX = 0.0001|-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 = 0.0001|-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 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 2 2 2 3 3 4 1 1 1 6 7 7 12 11 6 6 14 9 9 9 12 12 18 8 8 8 16 16 20 10 10 22 14 14 24 20 20 27 21 18 18 30 19 1 1 1 1 1 1 4 5 5 5 11 11 11 12 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 21 21 21 23 23 23 26 26 26 27 29 29 29 31 3 4 5 4 5 5 10 6 7 7 12 15 15 17 14 16 16 12 18 24 18 24 24 16 20 31 20 31 31 22 27 27 24 25 25 27 28 28 26 30 31 31 29 113.6779 109.8684 109.5761 109.579 106.8919 106.998 133.2 118.006 113.259 108.8286 109.0926 111.4666 106.8109 165.7099 109.4965 116.269 106.6505 123.4358 106.4376 117.7134 114.199 87.7019 105.4897 120.5486 107.514 125.4152 105.1614 94.0719 101.1905 107.1007 97.9498 124.3686 106.487 118.0987 106.3984 106.5326 107.3711 103.9094 155.6283 116.7487 115.7905 105.108 164.1666 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 5 5 4 13 13 17 19 17 5 5 4 13 13 17 19 6 7 10 14 16 18 20 24 6 7 10 14 16 18 20 13 11 21 23 19 29 26 23 13 11 21 23 19 29 26 9 4 8 7 1 1 1 1 9 4 8 7 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 175.2586 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.1428 165.6131 169.3485 173.3088 179.9471 169.7065 166.7771 174.1002 185.2782 183.1582 185.9138 172.7992 182.2131 173.0675 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 2 3 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 7 15 11 11 11 6 6 6 14 14 14 6 6 16 16 9 9 12 12 18 18 9 9 12 12 24 24 8 8 16 16 31 31 8 16 20 10 22 20 28 18 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 11 11 12 12 12 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 21 21 26 26 29 4 4 4 5 5 5 5 5 5 21 21 11 11 11 11 13 13 13 13 12 12 17 17 17 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 23 29 29 29 29 29 29 26 26 26 26 26 26 31 31 31 27 27 27 27 31 10 10 10 6 7 6 7 6 7 22 27 12 15 12 15 14 16 14 16 17 17 9 18 24 8 20 31 8 20 31 24 25 24 25 14 25 14 25 14 25 30 31 30 31 30 31 27 28 27 28 27 28 29 29 29 26 26 21 21 19 -133.9446 -8.3712 107.1734 148.9567 -82.2525 25.3534 154.1441 -91.9721 36.8187 136.0241 5.0906 -90.4571 26.2758 40.4987 157.2316 144.306 24.3936 13.9207 -105.9917 -48.1247 -168.7304 -145.0393 83.0107 -22.9509 -159.2287 -36.2772 65.5648 81.8697 -155.1789 -53.3368 -54.4398 62.2699 68.5585 -174.7318 -159.1592 76.8028 73.1328 -50.9052 -40.7942 -164.8322 -103.4718 132.1309 37.1611 -87.2363 131.1309 6.7335 -124.934 126.3173 103.5011 -5.2476 8.2927 -100.4561 157.343 -70.1359 36.2058 -46.366 -163.4442 -56.178 57.0476 93.703 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0336019694 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 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5.597522 5.476927 5.727375 1.553558 6.089696 5.596350 6.047219 6.462589 6.024478 5.539415 5.276696 4.495431 4.761779 4.194031 0.958893 0.000000 5.128989 6.018537 5.793266 5.128523 3.850207 3.253080 3.452690 4.784834 3.375629 5.894768 3.376267 3.081476 2.705512 1.736630 4.327298 3.125390 2.806153 3.227165 4.297853 5.038750 6.322671 7.189842 0.000000 4.892106 5.788128 5.660683 4.639878 3.799865 3.338406 3.298343 4.760468 2.410355 5.309990 2.979709 2.440094 3.024310 2.182119 3.870991 3.276641 1.849847 2.342959 4.178098 4.881877 5.714625 6.535200 0.974288 0.000000 5.194362 5.895815 5.990529 5.321544 3.827103 3.419875 3.281912 5.641857 3.693209 6.312092 3.021443 2.958954 3.145801 2.246354 3.962539 3.766376 3.159817 3.775241 5.104820 5.767222 6.849107 7.682089 0.959910 1.535621 0.000000 3.937269 5.148396 3.048111 3.783665 4.467774 4.076549 5.205858 3.099436 6.567421 2.995155 6.377072 6.076365 4.137500 4.904258 6.712272 3.445288 5.798962 5.005089 2.609433 1.617032 2.805868 3.496630 6.289395 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6.322602 6.180525 7.093616 0.000000 3.776661 4.901190 3.029794 3.365994 4.527951 4.297101 5.022500 3.645049 6.209193 2.280358 5.990851 5.722221 4.525351 5.183984 6.232995 3.891151 5.541541 4.679265 3.014761 2.142978 1.928688 2.596220 6.420826 6.131119 7.193053 0.972824 0.000000 3.054157 4.112210 1.893546 3.268756 3.788436 3.526677 4.529406 3.673006 6.701291 2.967345 5.823185 5.761621 3.830325 4.679318 6.151001 3.351140 5.886649 5.167833 3.040811 2.151907 3.079668 3.818259 6.193110 6.100853 6.873937 0.970552 1.530456 0.000000 4.691637 5.975768 4.794939 3.920908 4.498241 4.088093 4.370209 3.514650 3.043304 3.131681 4.482403 3.722411 3.922907 3.875157 4.909119 3.402725 2.618225 1.614652 2.813953 3.095039 2.832247 3.539831 4.160012 3.546874 5.000862 3.876787 3.457307 4.246984 0.000000 4.309574 5.548735 4.383725 3.373460 4.433007 4.178913 4.375011 3.846455 3.630591 2.284597 4.601827 3.947335 4.275667 4.407777 4.878901 3.756359 3.185973 2.229951 3.083378 3.045731 1.876325 2.567557 4.894623 4.278485 5.689413 3.396337 2.787119 3.769700 0.974369 0.000000 4.656817 6.004914 4.518951 4.145685 4.401088 3.803975 4.455974 2.543321 3.701234 3.439897 4.844702 4.175705 3.373013 3.425350 5.387015 2.685591 3.157080 2.220877 1.861965 2.277035 3.135397 3.955579 3.997339 3.596021 4.905863 3.364261 3.171419 3.785333 0.976395 1.548764 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5784,1.4797,-.2496;2.2349,2.6779,-.2232;2.2261,.5004,-1.0115;1.3868,.9987,1.0896;.2033,1.6681,-.8529;-.211,.8735,-1.3832;-.4737,2.0067,-.1966;-.3974,-3.5104,-1.7574;-3.3694,-.2085,2.2065;1.6168,-.5233,1.8291;-1.5892,2.4005,.9201;-1.9882,1.5785,1.2792;-.9684,-.1689,-2.0941;-1.9237,-.08,-1.8851;-1.1938,2.8661,1.6641;-.7227,-1.0946,-1.8948;-2.7455,-.012,1.5007;-2.1024,-.7823,1.4674;-.2469,-2.7119,-1.2424;.7343,-2.6457,-1.0706;1.5969,-1.472,2.069;2.0606,-1.5617,2.9072;-3.5232,.196,-1.1743;-3.408,.148,-.205;-3.9608,1.0335,-1.3547;2.2663,-2.2734,-.5756;2.2305,-2.1844,.3925;2.4605,-1.3743,-.8855;-1.0863,-2.0322,1.356;-.1968,-1.9094,1.7343;-.9344,-2.3772,.4553; 0.4852505 0.4159497 0.3322373 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= 407 405 406 406 407 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= 1.77D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 -7.67382405e-01 -1.34371885e+00 1.53411059e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 -0.002113131 0.000640102 -0.003854231 0.002271652 -0.004955450 -0.005350236 -0.007507706 0.000181414 0.007046046 0.005980443 0.004973928 0.004344182 -0.000974017 0.002079742 -0.001684819 0.002879300 -0.003947595 -0.001069933 -0.001970094 -0.001785624 0.001784620 -0.002049305 0.001891232 0.001798474 0.002776507 0.001869080 0.000405317 0.000794338 -0.001704301 -0.003634931 -0.001550729 0.001081746 -0.001579233 0.001428809 0.001410013 0.001472010 -0.002328955 0.001051448 0.000353957 -0.000443928 0.000736134 0.000315952 0.002701977 -0.001620893 -0.001103388 -0.000300417 0.000858660 0.001161200 -0.002260273 -0.000311146 -0.002533691 0.000896504 0.000371214 0.000588970 0.001828607 0.001073770 -0.001916314 -0.000843444 -0.000711431 0.001484412 -0.002388652 0.003803161 0.001718669 0.002288270 -0.001786471 0.001679890 -0.002930723 0.000341348 0.001511546 0.003366066 -0.000582556 0.000701291 0.000816208 0.000440439 -0.003776445 -0.000980307 0.001467998 0.000872340 0.002894901 -0.000913793 0.000871227 -0.000626373 -0.003795173 -0.003928707 0.000680676 0.001249408 -0.000588788 0.000555925 -0.003450487 0.002091608 -0.002892129 0.000044082 0.000819006 0.007507706 0.002428145 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99471730557 -1012.99471848665 -0.000001181078 -1012.99471847897 0.000000007679 -1012.99471850605 -0.000000027081 -1012.99471850622 -0.000000000176 -1012.99471850624 -0.000000000022 -1012.99471851 6 1.009879106037e+03 -4.574736903339e+03 1.465563235823e+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) PT23649.400S Thu Sep 29 23:58:27 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.916674 -0.331110 -0.386672 -0.392823 -0.880201 0.552574 0.494541 0.306152 0.300284 0.304651 -0.678839 0.401906 -0.731043 0.407087 0.284531 0.400486 -0.769595 0.431038 -0.783024 0.425746 -0.687884 0.305699 -0.601470 0.355942 0.256243 -0.596606 0.341829 0.301866 -0.643686 0.347746 0.347959 -0.00000 -24.65337 -24.64902 -24.63102 -19.16718 -19.16329 -19.15780 -19.15497 -19.14956 -19.14271 -19.13358 -19.13318 -19.13049 -6.86686 -1.20411 -1.16407 -1.15432 -1.06971 -1.05421 -1.05057 -1.04309 -1.03893 -1.03237 -1.02163 -1.01680 -1.01342 -0.59902 -0.59053 -0.57811 -0.57498 -0.56781 -0.56592 -0.55589 -0.54954 -0.54562 -0.54280 -0.52811 -0.50733 -0.49767 -0.46223 -0.45327 -0.44713 -0.43148 -0.42797 -0.42192 -0.41407 -0.41034 -0.40376 -0.39589 -0.39248 -0.38798 -0.37687 -0.36827 -0.36663 -0.35722 -0.35637 -0.34941 -0.34714 -0.34042 -0.33469 -0.33065 -0.32754 -0.02326 0.00112 0.01218 0.02446 0.03354 0.04494 0.06334 0.06562 0.07997 0.08277 0.09575 0.10102 0.11001 0.11558 0.11897 0.12228 0.13208 0.13639 0.14246 0.14793 0.15755 0.16180 0.16612 0.17267 0.18385 0.18751 0.19028 0.19617 0.19985 0.20359 0.20628 0.21048 0.21867 0.22766 0.23006 0.24057 0.24286 0.24609 0.25065 0.25255 0.25880 0.26391 0.26780 0.27026 0.27381 0.27553 0.27828 0.28122 0.29018 0.29106 0.29945 0.30440 0.31335 0.31539 0.32944 0.33997 0.34968 0.35967 0.36404 0.37105 0.37923 0.38725 0.39163 0.40297 0.41418 0.41815 0.43455 0.43662 0.45458 0.45933 0.47904 0.49160 0.50455 0.50685 0.51504 0.53100 0.53610 0.54013 0.54902 0.55546 0.56255 0.57261 0.57393 0.58583 0.60028 0.60393 0.60915 0.61338 0.62350 0.63729 0.64158 0.65811 0.66311 0.68670 0.70337 0.77899 0.92117 0.93142 0.93850 0.94917 0.95459 0.96796 0.97714 0.98673 1.00226 1.00651 1.01127 1.01709 1.02791 1.03870 1.04532 1.05246 1.05761 1.06073 1.06797 1.07431 1.08731 1.08983 1.09587 1.10609 1.11117 1.11947 1.13075 1.14209 1.17278 1.23716 1.25451 1.26314 1.27369 1.27840 1.28492 1.29784 1.30344 1.30562 1.30867 1.31736 1.33096 1.33717 1.34004 1.34580 1.36103 1.38459 1.39043 1.39360 1.40389 1.40908 1.41896 1.42265 1.43022 1.44280 1.44573 1.45637 1.46862 1.47362 1.48380 1.49097 1.49962 1.52097 1.52958 1.55198 1.56062 1.56647 1.58509 1.58695 1.59620 1.61602 1.63514 1.64835 1.66531 1.68136 1.68768 1.70506 1.72348 1.73263 1.75154 1.76283 1.78323 1.80026 1.81465 1.82891 1.88530 1.99422 1.99739 2.00597 2.01417 2.01664 2.02637 2.03565 2.08534 2.10273 2.17431 2.20144 2.21357 2.22241 2.26245 2.27516 2.28456 2.28804 2.31050 2.32822 2.34413 2.36076 2.37971 2.38340 2.40360 2.43831 2.49565 2.50225 2.53262 2.53581 2.57054 2.59817 2.62894 2.65786 2.68014 2.69057 2.70606 2.71485 2.74985 2.79850 2.80093 2.81931 2.86468 2.88400 3.04807 3.05840 3.07137 3.08464 3.10101 3.10519 3.11528 3.12101 3.12573 3.13436 3.14065 3.16617 3.17449 3.17565 3.18779 3.21380 3.22946 3.26936 3.28393 3.29018 3.29795 3.29861 3.31083 3.31776 3.33951 3.35035 3.46246 3.64852 3.66451 3.69046 3.69756 3.70579 3.71623 3.73492 3.75254 3.76773 3.79499 3.80328 3.81763 3.82467 3.83242 3.83746 3.87276 3.87824 3.89076 3.89276 3.89643 3.90251 3.92370 3.92554 3.92768 3.94453 3.96649 3.99987 4.09009 4.25032 4.26321 4.38922 4.65673 4.67217 4.97123 4.98620 4.99201 4.99605 5.00250 5.01659 5.01720 5.02486 5.09551 5.35053 5.36846 5.37807 5.39036 5.39716 5.44395 5.45322 5.49726 5.54548 5.63085 5.64739 5.65221 5.65945 5.66252 5.68304 5.69119 5.73805 5.78745 6.32252 6.32791 6.36833 6.41169 6.41753 6.47976 6.49900 6.63753 6.67464 14.55949 49.86510 49.86800 49.88820 49.89898 49.90567 49.91793 49.92436 49.94511 49.95674 66.83269 66.84728 66.85489 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.953017 -0.290879 -0.440778 -0.419160 -0.871389 0.556672 0.502634 0.310115 0.300803 0.310102 -0.656798 0.386028 -0.738465 0.407875 0.279333 0.393825 -0.751921 0.424837 -0.778288 0.415305 -0.696512 0.310878 -0.620889 0.358432 0.257537 -0.590754 0.323762 0.308050 -0.679454 0.377185 0.358898 -0.00000 -1.62497241e+00 -8.95914179e-01 1.78917595e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1303 -2.2772 4.5476 6.5518 -80.2339 -82.3584 -71.1681 -11.1587 2.4800 5.3033 -2.3138 -4.4383 6.7521 -11.1587 2.4800 5.3033 -47.0237 -29.4059 53.2046 -27.5369 7.8681 40.5825 3.2728 -8.0836 -6.8673 -9.9461 -1747.5462 -1452.2370 -780.3267 -91.1852 -23.6631 -4.5009 136.0386 11.8743 5.8692 -642.2045 -351.6157 -320.5077 -65.9383 52.6807 -48.6724 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1012.9947185 8.204E-9 2.684E-5 5.9395101,-7.3627116,1.4232015,-2.7528438,-2.6603196,-6.8472423 C01 [X(B1F3H18O9)] 1.8439685 1.6717234 0.6704246 0.000025390 -0.000009240 0.000103527 0.000008824 -0.000039954 -0.000050042 -0.000000674 0.000009175 -0.000011218 0.000005050 0.000008346 0.000014465 -0.000035217 0.000044147 -0.000047559 0.000004478 0.000007191 0.000003822 -0.000004543 -0.000018920 0.000002632 -0.000006310 0.000004824 0.000018748 0.000005803 0.000018135 0.000003775 -0.000013853 -0.000027689 -0.000053443 -0.000018726 -0.000019211 0.000023390 0.000028080 0.000038366 -0.000019035 -0.000007125 0.000009195 -0.000010337 -0.000023743 -0.000028432 0.000001290 0.000008271 -0.000009837 -0.000001896 -0.000002916 -0.000005392 0.000004748 -0.000010121 -0.000016369 -0.000014331 0.000008241 -0.000020871 0.000019820 0.000021410 0.000060889 -0.000042034 -0.000002164 -0.000066150 0.000025738 -0.000018814 0.000007064 0.000029508 0.000011863 -0.000002905 0.000008177 0.000014569 0.000011142 0.000023432 0.000007485 0.000028651 -0.000018985 -0.000002219 -0.000006926 -0.000018713 -0.000034010 0.000011724 0.000047785 0.000039742 0.000027584 -0.000027294 -0.000000265 -0.000006928 -0.000023872 0.000014911 0.000055738 -0.000052837 -0.000000294 -0.000018799 0.000026656 -0.000023122 -0.000044548 0.000034083 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2783,-2.0323,-.7931;-.134,-3.1135,-1.6164;-1.3308,-2.1584,.121;.9473,-1.7909,-.0854;-.5612,-.798,-1.6218;-1.1538,-.0521,-1.2015;.2655,-.3786,-2.0018;-2.3657,1.9105,2.5499;2.6716,2.9223,-.4584;1.3067,-1.4598,1.5509;1.6283,.3751,-2.4719;1.8821,1.0346,-1.7902;-1.9054,1.1229,-.7323;-1.5067,1.9382,-1.1073;2.3631,-.2418,-2.5497;-1.9474,1.2514,.2366;1.9157,2.3414,-.5889;1.6067,2.0672,.3262;-1.7375,1.4047,2.0254;-1.7436,.4679,2.3703;1.3489,-1.0839,2.4536;2.049,-1.5493,2.9214;-.4667,3.2183,-1.7549;.4335,3.0414,-1.4179;-.3881,3.2983,-2.7103;-1.4809,-1.1241,2.7274;-.5258,-1.2181,2.8864;-1.6332,-1.6323,1.9147;1.0553,1.6529,1.7861;1.2763,.7575,2.1005;.0912,1.7374,1.9159; Gaussian 16 GINC-CIBELES2-133 LAMSABHI Optimization 9Agua-BF3 CONF42 gas EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2783,-2.0323,-.7931;-.134,-3.1135,-1.6164;-1.3308,-2.1584,.121;.9473,-1.7909,-.0854;-.5612,-.798,-1.6219;-1.1538,-.0521,-1.2015;.2655,-.3786,-2.0018;-2.3657,1.9105,2.5499;2.6716,2.9223,-.4584;1.3067,-1.4598,1.5509;1.6283,.3751,-2.4719;1.8821,1.0346,-1.7902;-1.9054,1.1229,-.7323;-1.5067,1.9382,-1.1073;2.3631,-.2418,-2.5497;-1.9474,1.2514,.2366;1.9157,2.3414,-.5889;1.6067,2.0672,.3262;-1.7375,1.4047,2.0254;-1.7436,.4679,2.3703;1.3489,-1.0839,2.4536;2.049,-1.5493,2.9214;-.4667,3.2183,-1.7549;.4335,3.0414,-1.4179;-.3881,3.2983,-2.7103;-1.4809,-1.1241,2.7274;-.5258,-1.2181,2.8864;-1.6332,-1.6323,1.9147;1.0553,1.6529,1.7861;1.2763,.7575,2.1005;.0912,1.7374,1.9159; Optimization 9Agua-BF3 CONF42 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF42/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 4 5 5 6 7 8 9 10 11 11 12 13 13 14 16 17 17 18 19 19 20 21 21 23 23 26 26 29 29 2 3 4 5 10 6 7 13 11 19 17 21 12 15 17 14 16 23 19 18 24 29 20 31 26 22 27 24 25 27 28 30 31 1.3666 1.3997 1.4358 1.5134 1.7077 1.0413 1.0018 1.4716 1.6268 0.962 0.9623 0.9788 0.9818 0.9626 1.7754 0.982 0.9783 1.772 1.8076 1.004 1.8369 1.6147 0.9983 1.862 1.6526 0.9621 1.9287 0.9773 0.962 0.9728 0.9706 0.9744 0.9764 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 6 7 7 12 11 6 6 14 9 9 9 12 12 18 8 8 8 16 16 20 10 10 22 14 14 24 20 20 27 21 18 18 30 19 1 1 1 1 1 1 4 5 5 5 11 11 11 12 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 21 21 21 23 23 23 26 26 26 27 29 29 29 31 3 4 5 4 5 5 10 6 7 7 12 15 15 17 14 16 16 12 18 24 18 24 24 16 20 31 20 31 31 22 27 27 24 25 25 27 28 28 26 30 31 31 29 113.6779 109.8684 109.5761 109.579 106.8919 106.998 133.2 118.006 113.259 108.8286 109.0926 111.4666 106.8109 165.7099 109.4965 116.269 106.6505 123.4358 106.4376 117.7134 114.199 87.7019 105.4897 120.5486 107.514 125.4152 105.1614 94.0719 101.1905 107.1007 97.9498 124.3686 106.487 118.0987 106.3984 106.5326 107.3711 103.9094 155.6283 116.7487 115.7905 105.108 164.1666 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 5 5 4 13 13 17 19 17 5 5 4 13 13 17 19 17 6 7 10 14 16 18 20 24 6 7 10 14 16 18 20 24 13 11 21 23 19 29 26 23 13 11 21 23 19 29 26 23 9 4 8 7 1 1 1 1 9 4 8 7 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 175.2586 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.1428 165.6131 169.3485 173.3088 179.9471 169.7065 166.7771 174.1002 185.2782 183.1582 185.9138 172.7992 182.2131 173.0675 173.7099 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 2 3 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 7 15 11 11 11 6 6 6 14 14 14 6 6 16 16 9 9 12 12 18 18 9 9 12 12 24 24 8 8 16 16 31 31 8 16 20 10 22 20 28 18 30 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 11 11 12 12 12 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 21 21 26 26 29 29 4 4 4 5 5 5 5 5 5 21 21 11 11 11 11 13 13 13 13 12 12 17 17 17 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 23 29 29 29 29 29 29 26 26 26 26 26 26 31 31 31 27 27 27 27 31 31 10 10 10 6 7 6 7 6 7 22 27 12 15 12 15 14 16 14 16 17 17 9 18 24 8 20 31 8 20 31 24 25 24 25 14 25 14 25 14 25 30 31 30 31 30 31 27 28 27 28 27 28 29 29 29 26 26 21 21 19 19 -133.9446 -8.3712 107.1734 148.9567 -82.2525 25.3534 154.1441 -91.9721 36.8187 136.0241 5.0906 -90.4571 26.2758 40.4987 157.2316 144.306 24.3936 13.9207 -105.9917 -48.1247 -168.7304 -145.0393 83.0107 -22.9509 -159.2287 -36.2772 65.5648 81.8697 -155.1789 -53.3368 -54.4398 62.2699 68.5585 -174.7318 -159.1592 76.8028 73.1328 -50.9052 -40.7942 -164.8322 -103.4718 132.1309 37.1611 -87.2363 131.1309 6.7335 -124.934 126.3173 103.5011 -5.2476 8.2927 -100.4561 157.343 -70.1359 36.2058 -46.366 -163.4442 -56.178 57.0476 93.703 -36.7044 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00021 0.00038 0.00056 0.00058 0.00098 0.00178 0.00231 0.00241 0.00272 0.00321 0.00394 0.00415 0.00469 0.00535 0.00583 0.00620 0.00754 0.00776 0.00849 0.00865 0.00958 0.00963 0.01107 0.01161 0.01216 0.01266 0.01296 0.01434 0.01529 0.01568 0.01675 0.01764 0.01793 0.01836 0.01998 0.02031 0.02087 0.02179 0.02447 0.02499 0.02517 0.02720 0.02879 0.02922 0.02985 0.03226 0.03883 0.04516 0.05019 0.05215 0.05423 0.05735 0.06376 0.06551 0.07025 0.07184 0.08331 0.08711 0.08950 0.10155 0.11158 0.12330 0.15578 0.18096 0.22542 0.26943 0.29759 0.32833 0.37413 0.39097 0.39802 0.41321 0.44372 0.45174 0.46026 0.46569 0.46939 0.48281 0.48807 0.49633 0.50379 0.50665 0.53818 0.53932 0.54023 0.54034 0.54169 Angle between quadratic step and forces= 78.89 degrees. 1 2 3 0.00200284 0.00000485 0.00000000 0.00000761 0.00000139 0.00000139 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 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 2.58251 2.64501 2.71317 2.85985 3.22703 1.96770 1.89322 2.78092 3.07416 1.81797 1.81843 1.84964 1.85539 1.81903 3.35505 1.85564 1.84871 3.34854 3.41591 1.89733 3.47115 3.05125 1.88644 3.51860 3.12292 1.81805 3.64469 1.84685 1.81785 1.83837 1.83408 1.84129 1.84512 1.98405 1.91757 1.91246 1.91251 1.86562 1.86747 2.32478 2.05959 1.97674 1.89942 1.90403 1.94546 1.86420 2.89218 1.91107 2.02928 1.86140 2.15436 1.85769 2.05449 1.99315 1.53069 1.84114 2.10397 1.87647 2.18891 1.83541 1.64186 1.76611 1.86926 1.70955 2.17064 1.85855 2.06121 1.85700 1.85935 1.87398 1.81356 2.71623 2.03765 2.02093 1.83448 2.86525 3.05884 3.09172 2.89049 2.95569 3.02481 3.14067 2.96194 2.91081 3.03862 3.23371 3.19671 3.24481 3.01591 3.18022 3.02060 3.03181 -2.33777 -0.14610 1.87053 2.59978 -1.43558 0.44250 2.69032 -1.60522 0.64261 2.37407 0.08885 -1.57877 0.45860 0.70684 2.74421 2.51861 0.42575 0.24296 -1.84990 -0.83993 -2.94490 -2.53141 1.44881 -0.40057 -2.77906 -0.63316 1.14432 1.42889 -2.70838 -0.93090 -0.95015 1.08682 1.19657 -3.04964 -2.77785 1.34046 1.27641 -0.88846 -0.71199 -2.87686 -1.80592 2.30612 0.64858 -1.52256 2.28867 0.11752 -2.18051 2.20465 1.80644 -0.09159 0.14473 -1.75329 2.74615 -1.22410 0.63191 -0.80924 -2.85264 -0.98049 0.99567 1.63543 -0.64061 0.00006 -0.00001 -0.00001 0.00006 -0.00002 0.00001 0.00000 0.00001 0.00002 0.00002 0.00002 0.00004 0.00002 0.00001 -0.00000 -0.00001 0.00002 0.00003 0.00002 0.00002 0.00001 -0.00000 0.00006 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00002 0.00002 0.00003 0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00000 -0.00000 -0.00002 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00002 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 -0.00014 -0.00007 0.00046 -0.00139 -0.00015 -0.00002 0.00054 0.00014 0.00004 0.00003 0.00015 0.00002 0.00002 -0.00018 -0.00012 -0.00001 0.00182 0.00069 0.00001 0.00087 -0.00000 0.00026 -0.00197 -0.00081 0.00002 -0.00363 -0.00003 0.00003 0.00019 0.00001 -0.00000 0.00013 0.00012 0.00001 -0.00016 0.00014 -0.00005 -0.00007 -0.00133 0.00000 -0.00026 0.00024 0.00169 -0.00020 0.00001 -0.00015 -0.00029 -0.00032 -0.00012 0.00120 -0.00006 -0.00086 -0.00188 0.00101 0.00062 0.00100 -0.00005 -0.00114 0.00022 0.00036 -0.00041 0.00008 0.00067 -0.00085 0.00080 -0.00059 -0.00000 -0.00119 -0.00043 -0.00029 0.00345 0.00120 0.00079 -0.00022 0.00215 0.00035 0.00002 0.00003 -0.00026 -0.00035 0.00026 -0.00022 -0.00058 0.00006 -0.00092 0.00056 0.00005 -0.00043 0.00020 -0.00066 -0.00023 -0.00029 -0.00003 -0.00006 -0.00174 -0.00164 -0.00176 -0.00166 -0.00186 -0.00176 -0.00122 -0.00082 -0.00375 -0.00281 -0.00348 -0.00254 0.00151 0.00202 0.00142 0.00193 0.01366 0.01296 -0.01159 -0.01049 -0.01147 -0.00310 -0.00208 -0.00245 -0.00229 -0.00127 -0.00164 0.00029 0.00053 -0.00040 -0.00016 0.00205 0.00244 0.00012 0.00052 0.00185 0.00225 -0.00007 -0.00168 -0.00018 -0.00179 0.00075 -0.00087 0.00017 0.00117 -0.00155 -0.00055 -0.00178 -0.00078 0.00319 0.00416 0.00441 0.00256 0.00231 -0.00173 -0.00281 -0.00271 -0.00475 0.00014 -0.00014 -0.00007 0.00046 -0.00139 -0.00015 -0.00002 0.00054 0.00014 0.00004 0.00003 0.00015 0.00002 0.00002 -0.00018 -0.00012 -0.00001 0.00182 0.00069 0.00001 0.00087 -0.00001 0.00026 -0.00197 -0.00081 0.00002 -0.00363 -0.00003 0.00003 0.00019 0.00001 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0.00256 0.00231 -0.00173 -0.00281 -0.00271 -0.00475 2.58264 2.64487 2.71310 2.86031 3.22564 1.96756 1.89320 2.78146 3.07430 1.81801 1.81847 1.84979 1.85541 1.81905 3.35487 1.85552 1.84870 3.35036 3.41660 1.89734 3.47202 3.05125 1.88670 3.51663 3.12210 1.81807 3.64106 1.84682 1.81789 1.83856 1.83409 1.84129 1.84525 1.98417 1.91758 1.91230 1.91265 1.86557 1.86739 2.32345 2.05960 1.97648 1.89966 1.90571 1.94526 1.86421 2.89202 1.91079 2.02896 1.86128 2.15556 1.85763 2.05362 1.99127 1.53169 1.84176 2.10497 1.87642 2.18777 1.83563 1.64222 1.76569 1.86935 1.71021 2.16980 1.85935 2.06062 1.85700 1.85815 1.87355 1.81327 2.71967 2.03885 2.02171 1.83426 2.86739 3.05919 3.09174 2.89052 2.95543 3.02445 3.14093 2.96172 2.91022 3.03869 3.23280 3.19727 3.24486 3.01549 3.18042 3.01994 3.03158 -2.33807 -0.14614 1.87047 2.59805 -1.43722 0.44074 2.68866 -1.60707 0.64085 2.37284 0.08803 -1.58253 0.45578 0.70335 2.74166 2.52012 0.42777 0.24438 -1.84798 -0.82627 -2.93194 -2.54300 1.43831 -0.41204 -2.78216 -0.63524 1.14187 1.42661 -2.70966 -0.93255 -0.94986 1.08735 1.19617 -3.04980 -2.77581 1.34290 1.27653 -0.88794 -0.71014 -2.87462 -1.80599 2.30444 0.64841 -1.52435 2.28941 0.11665 -2.18034 2.20583 1.80488 -0.09214 0.14295 -1.75407 2.74935 -1.21995 0.63632 -0.80668 -2.85033 -0.98223 0.99286 1.63271 -0.64536 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000014 0.009919 0.002003 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.252084e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1086.3325694293 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) -0.0327264564 0.000000 1.366603 0.000000 1.399679 2.315826 0.000000 1.435750 2.294050 2.316750 0.000000 1.513369 2.354530 2.341018 2.371089 0.000000 2.203272 3.253321 2.493366 2.946778 1.041263 0.000000 2.119298 2.790648 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5.633903 5.569873 5.241930 4.473281 4.885334 4.330950 0.962068 0.000000 5.341263 6.341985 5.759705 5.466077 4.019609 3.387266 3.678905 4.883452 3.408409 5.996464 3.603735 3.207312 2.739802 1.771970 4.540030 3.166614 2.793551 3.155086 4.381185 5.119779 6.286216 7.136278 0.000000 5.161318 6.184133 5.702478 5.038848 3.971388 3.483615 3.473497 4.985763 2.438030 5.462314 3.106077 2.502918 3.101810 2.253433 3.972900 3.407375 1.836852 2.316712 4.387268 5.070769 5.730997 6.520273 0.977313 0.000000 5.665906 6.509316 6.219312 5.879840 4.241947 3.753324 3.801086 5.788502 3.817640 6.608278 3.559188 3.335411 3.308637 2.381373 4.486361 3.912220 3.274641 3.836002 5.275738 5.971645 6.991885 7.820151 0.961966 1.552853 0.000000 3.829470 4.963915 2.808111 3.775261 4.457336 4.085598 5.096118 3.165848 6.615534 3.044244 6.240773 6.031451 4.147074 4.907352 6.588030 3.473367 5.877382 5.048059 2.636910 1.652577 2.843303 3.560696 6.322602 6.180525 7.093616 0.000000 3.776661 4.901190 3.029794 3.365994 4.527951 4.297101 5.022500 3.645049 6.209193 2.280358 5.990851 5.722221 4.525351 5.183984 6.232995 3.891151 5.541541 4.679265 3.014761 2.142978 1.928688 2.596220 6.420826 6.131119 7.193053 0.972824 0.000000 3.054157 4.112210 1.893546 3.268756 3.788436 3.526677 4.529406 3.673006 6.701291 2.967345 5.823185 5.761621 3.830325 4.679318 6.151001 3.351140 5.886649 5.167833 3.040811 2.151907 3.079668 3.818259 6.193110 6.100853 6.873937 0.970552 1.530456 0.000000 4.691637 5.975768 4.794939 3.920908 4.498241 4.088093 4.370209 3.514650 3.043304 3.131681 4.482403 3.722411 3.922907 3.875157 4.909119 3.402725 2.618225 1.614652 2.813953 3.095039 2.832247 3.539831 4.160012 3.546874 5.000862 3.876787 3.457307 4.246984 0.000000 4.309574 5.548735 4.383725 3.373460 4.433007 4.178913 4.375011 3.846455 3.630591 2.284597 4.601827 3.947335 4.275667 4.407777 4.878901 3.756359 3.185973 2.229951 3.083378 3.045731 1.876325 2.567557 4.894623 4.278485 5.689413 3.396337 2.787119 3.769700 0.974369 0.000000 4.656817 6.004914 4.518951 4.145685 4.401088 3.803975 4.455974 2.543321 3.701234 3.439897 4.844702 4.175705 3.373013 3.425350 5.387015 2.685591 3.157080 2.220877 1.861965 2.277035 3.135397 3.955579 3.997339 3.596021 4.905863 3.364261 3.171419 3.785333 0.976395 1.548764 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5784,1.4797,-.2496;2.2349,2.6779,-.2232;2.2261,.5004,-1.0115;1.3868,.9987,1.0896;.2033,1.6681,-.8529;-.211,.8735,-1.3832;-.4737,2.0067,-.1966;-.3974,-3.5104,-1.7574;-3.3694,-.2085,2.2065;1.6168,-.5233,1.8291;-1.5892,2.4005,.9201;-1.9882,1.5785,1.2792;-.9684,-.1689,-2.0941;-1.9237,-.08,-1.8851;-1.1938,2.8661,1.6641;-.7227,-1.0946,-1.8948;-2.7455,-.012,1.5007;-2.1024,-.7823,1.4674;-.2469,-2.7119,-1.2424;.7343,-2.6457,-1.0706;1.5969,-1.472,2.069;2.0606,-1.5617,2.9072;-3.5232,.196,-1.1743;-3.408,.148,-.205;-3.9608,1.0335,-1.3547;2.2663,-2.2734,-.5756;2.2305,-2.1844,.3925;2.4605,-1.3743,-.8855;-1.0863,-2.0322,1.356;-.1968,-1.9094,1.7343;-.9344,-2.3772,.4553; 0.4852505 0.4159497 0.3322373 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= 1.77D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99471850624 -1012.99471851 1 1.009879117790e+03 -4.574736924454e+03 1.465563245185e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9659 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 82.04% of shell-pairs survive, threshold= 0.20 IRatSp=82. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.12D-14 1.04D-09 XBig12= 4.33D+01 9.79D-01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 2.53D+00 1.65D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 3.99D-02 1.74D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.26D-04 9.83D-04. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 2.04D-07 2.89D-05. 68 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 1.85D-10 9.83D-07. 5 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 1.38D-13 2.92D-08. 2 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 1.35D-16 1.47D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 540 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 96.046 -1.273 94.239 0.279 2.484 89.628 108.617 -0.291 111.094 0.067 2.701 109.124 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9980.500S Fri Sep 30 00:19:17 2022 -24.65337 -24.64902 -24.63102 -19.16718 -19.16330 -19.15780 -19.15497 -19.14956 -19.14271 -19.13358 -19.13318 -19.13049 -6.86686 -1.20411 -1.16407 -1.15432 -1.06971 -1.05421 -1.05057 -1.04309 -1.03893 -1.03237 -1.02163 -1.01680 -1.01342 -0.59902 -0.59053 -0.57811 -0.57498 -0.56781 -0.56592 -0.55589 -0.54954 -0.54562 -0.54280 -0.52811 -0.50733 -0.49767 -0.46223 -0.45327 -0.44713 -0.43148 -0.42797 -0.42192 -0.41407 -0.41034 -0.40376 -0.39589 -0.39248 -0.38798 -0.37687 -0.36827 -0.36663 -0.35722 -0.35637 -0.34941 -0.34714 -0.34042 -0.33469 -0.33065 -0.32754 -0.02326 0.00112 0.01218 0.02446 0.03354 0.04494 0.06334 0.06562 0.07997 0.08277 0.09575 0.10102 0.11001 0.11558 0.11897 0.12228 0.13208 0.13639 0.14246 0.14793 0.15755 0.16180 0.16612 0.17266 0.18385 0.18751 0.19028 0.19617 0.19985 0.20359 0.20628 0.21048 0.21867 0.22766 0.23006 0.24057 0.24286 0.24609 0.25065 0.25255 0.25880 0.26391 0.26780 0.27026 0.27381 0.27553 0.27828 0.28122 0.29018 0.29106 0.29945 0.30440 0.31335 0.31539 0.32944 0.33997 0.34968 0.35966 0.36404 0.37105 0.37923 0.38725 0.39163 0.40297 0.41418 0.41815 0.43455 0.43662 0.45458 0.45933 0.47904 0.49160 0.50455 0.50685 0.51504 0.53100 0.53610 0.54013 0.54902 0.55546 0.56255 0.57261 0.57393 0.58583 0.60028 0.60393 0.60915 0.61338 0.62350 0.63729 0.64158 0.65811 0.66311 0.68670 0.70337 0.77899 0.92117 0.93142 0.93850 0.94917 0.95459 0.96796 0.97714 0.98673 1.00226 1.00651 1.01127 1.01709 1.02791 1.03870 1.04532 1.05246 1.05761 1.06073 1.06797 1.07431 1.08731 1.08983 1.09587 1.10609 1.11117 1.11947 1.13075 1.14209 1.17278 1.23716 1.25451 1.26314 1.27369 1.27840 1.28492 1.29784 1.30344 1.30562 1.30867 1.31736 1.33096 1.33717 1.34004 1.34580 1.36103 1.38459 1.39043 1.39360 1.40389 1.40908 1.41896 1.42265 1.43022 1.44280 1.44573 1.45637 1.46862 1.47362 1.48380 1.49097 1.49962 1.52097 1.52958 1.55198 1.56062 1.56647 1.58509 1.58695 1.59620 1.61602 1.63514 1.64835 1.66531 1.68136 1.68768 1.70506 1.72348 1.73263 1.75154 1.76283 1.78323 1.80026 1.81465 1.82891 1.88530 1.99422 1.99739 2.00597 2.01417 2.01664 2.02637 2.03565 2.08534 2.10272 2.17431 2.20144 2.21357 2.22241 2.26245 2.27516 2.28456 2.28804 2.31050 2.32822 2.34413 2.36076 2.37971 2.38340 2.40360 2.43831 2.49565 2.50225 2.53262 2.53581 2.57054 2.59817 2.62894 2.65786 2.68014 2.69057 2.70606 2.71485 2.74985 2.79850 2.80093 2.81931 2.86468 2.88400 3.04807 3.05840 3.07137 3.08464 3.10101 3.10519 3.11528 3.12101 3.12573 3.13436 3.14065 3.16617 3.17449 3.17565 3.18779 3.21380 3.22946 3.26936 3.28393 3.29018 3.29795 3.29861 3.31083 3.31776 3.33951 3.35035 3.46246 3.64852 3.66451 3.69046 3.69756 3.70579 3.71623 3.73492 3.75254 3.76773 3.79499 3.80328 3.81763 3.82467 3.83242 3.83746 3.87276 3.87824 3.89076 3.89276 3.89643 3.90251 3.92370 3.92554 3.92768 3.94453 3.96649 3.99987 4.09009 4.25032 4.26321 4.38922 4.65673 4.67217 4.97123 4.98620 4.99201 4.99605 5.00250 5.01659 5.01720 5.02486 5.09551 5.35053 5.36846 5.37807 5.39036 5.39716 5.44395 5.45322 5.49726 5.54548 5.63085 5.64739 5.65221 5.65945 5.66252 5.68304 5.69119 5.73805 5.78745 6.32252 6.32791 6.36833 6.41169 6.41753 6.47976 6.49900 6.63753 6.67464 14.55949 49.86510 49.86800 49.88819 49.89898 49.90567 49.91793 49.92436 49.94511 49.95674 66.83269 66.84728 66.85489 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.953017 -0.290879 -0.440778 -0.419160 -0.871389 0.556672 0.502634 0.310115 0.300803 0.310102 -0.656798 0.386028 -0.738465 0.407875 0.279333 0.393825 -0.751921 0.424837 -0.778288 0.415305 -0.696512 0.310878 -0.620889 0.358432 0.257537 -0.590754 0.323762 0.308050 -0.679454 0.377185 0.358898 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 23 26 29 B F F F O O O O O O O O O 0.953017 -0.290879 -0.440778 -0.419160 0.187917 0.008564 0.063235 -0.026282 -0.052868 -0.075532 -0.004920 0.041057 0.056628 0.00000 -1.62497248e+00 -8.95914607e-01 1.78917554e+00 9.60457426e+01 -1.27288827e+00 9.42387179e+01 2.78897692e-01 2.48385845e+00 8.96276896e+01 -0.9920 -0.0010 -0.0009 -0.0008 3.2768 6.3262 23.5573 38.0709 48.9195 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 23.5386 38.0675 48.9189 50.2081 58.8590 63.1043 66.0785 81.8007 84.7785 96.2046 105.9996 152.9021 169.7167 181.0123 186.6010 196.2788 204.4873 225.0772 230.5284 251.7467 255.9921 266.4053 299.3104 302.6794 316.6491 320.1543 347.0214 352.0586 355.7675 372.5157 375.1928 396.4248 424.0577 458.6851 489.6728 496.9137 507.3926 512.8635 524.9750 540.8482 560.8654 625.5503 656.1278 667.2764 721.0164 723.1311 738.7104 751.2381 773.8740 800.9773 835.6793 896.8355 911.0392 949.0539 1000.2125 1059.4924 1087.2935 1130.4775 1156.5104 1343.6990 1626.0138 1642.7772 1647.1738 1649.5216 1677.7624 1702.0198 1704.3023 1731.8088 1792.3841 2449.1517 3056.1801 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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) 0 1-A -1012.9947185 2.603E-9 2.685E-5 0.242639 0.267393 -1012.7273255 -1012.7263813 -1012.8063578 5.9395121,-7.3627143,1.4232022,-2.752843,-2.6603227,-6.8472465 C01 [X(B1F3H18O9)] 1.8439681 1.6717236 0.6704249 1.7313045 -0.030424 0.0376699 0.0496912 2.1339582 0.0739885 -0.0089337 0.0040547 1.9036559 -0.4457374 0.0617101 0.0331345 0.0278449 -0.9578167 -0.3280604 0.0240158 -0.3139679 -0.6989755 -0.7538961 -0.0497884 0.3186295 -0.0584102 -0.5346647 0.0021391 0.3123203 0.0092425 -0.8730909 -0.8637942 -0.0613001 -0.3579116 -0.080857 -0.5451988 -0.0767872 -0.3096475 -0.0690169 -0.8856614 -0.9542896 0.2074406 0.1893163 0.1397712 -1.3112436 0.1457613 0.2035768 0.1300604 -0.7809654 0.6101751 -0.5373727 -0.1784793 -0.4828727 0.9973148 0.2953133 -0.2054451 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AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2783,-2.0323,-.7931;-.134,-3.1135,-1.6164;-1.3308,-2.1584,.121;.9473,-1.7909,-.0854;-.5612,-.798,-1.6218;-1.1538,-.0521,-1.2015;.2655,-.3786,-2.0018;-2.3657,1.9105,2.5499;2.6716,2.9223,-.4584;1.3067,-1.4598,1.5509;1.6283,.3751,-2.4719;1.8821,1.0346,-1.7902;-1.9054,1.1229,-.7323;-1.5067,1.9382,-1.1073;2.3631,-.2418,-2.5497;-1.9474,1.2514,.2366;1.9157,2.3414,-.5889;1.6067,2.0672,.3262;-1.7375,1.4047,2.0254;-1.7436,.4679,2.3703;1.3489,-1.0839,2.4536;2.049,-1.5493,2.9214;-.4667,3.2183,-1.7549;.4335,3.0414,-1.4179;-.3881,3.2983,-2.7103;-1.4809,-1.1241,2.7274;-.5258,-1.2181,2.8864;-1.6332,-1.6323,1.9147;1.0553,1.6529,1.7861;1.2763,.7575,2.1005;.0912,1.7374,1.9159; Gaussian 16 30-Sep-2022 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 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;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2783,-2.0323,-.7931;-.134,-3.1135,-1.6164;-1.3308,-2.1584,.121;.9473,-1.7909,-.0854;-.5612,-.798,-1.6219;-1.1538,-.0521,-1.2015;.2655,-.3786,-2.0018;-2.3657,1.9105,2.5499;2.6716,2.9223,-.4584;1.3067,-1.4598,1.5509;1.6283,.3751,-2.4719;1.8821,1.0346,-1.7902;-1.9054,1.1229,-.7323;-1.5067,1.9382,-1.1073;2.3631,-.2418,-2.5497;-1.9474,1.2514,.2366;1.9157,2.3414,-.5889;1.6067,2.0672,.3262;-1.7375,1.4047,2.0254;-1.7436,.4679,2.3703;1.3489,-1.0839,2.4536;2.049,-1.5493,2.9214;-.4667,3.2183,-1.7549;.4335,3.0414,-1.4179;-.3881,3.2983,-2.7103;-1.4809,-1.1241,2.7274;-.5258,-1.2181,2.8864;-1.6332,-1.6323,1.9147;1.0553,1.6529,1.7861;1.2763,.7575,2.1005;.0912,1.7374,1.9159; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9Agua-BF3 CONF42 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1086.3325694293 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) -0.0327264564 0.000000 1.366603 0.000000 1.399679 2.315826 0.000000 1.435750 2.294050 2.316750 0.000000 1.513369 2.354530 2.341018 2.371089 0.000000 2.203272 3.253321 2.493366 2.946778 1.041263 0.000000 2.119298 2.790648 3.197176 2.476269 1.001849 1.661711 0.000000 5.574776 6.897715 4.850369 5.623222 5.291080 4.403786 5.734158 0.000000 5.776024 6.755990 6.493696 5.032522 5.064154 4.902299 4.366624 5.953804 0.000000 2.886908 3.852531 3.080344 1.707669 3.740744 3.951070 3.856749 5.083609 5.010323 0.000000 3.499895 4.000967 4.679522 3.294001 2.625432 3.088113 1.626775 6.597594 3.410449 4.433186 0.000000 3.881691 4.615323 4.916345 3.429759 3.058867 3.277813 2.157609 6.135810 2.441472 4.209051 0.981832 0.000000 3.550507 4.676097 3.438738 4.128721 2.507572 1.471598 2.928935 3.406631 4.925666 4.711764 4.009092 3.933534 0.000000 4.167972 5.259488 4.280319 4.579505 2.940293 2.023469 3.050901 3.756795 4.341412 5.150435 3.759512 3.573133 0.981964 0.000000 3.642628 3.918307 4.944761 3.236760 3.118028 3.771232 2.172348 7.280104 3.805330 4.406143 0.962589 1.561168 4.835894 4.669971 0.000000 3.824747 5.076806 3.467002 4.211705 3.094419 2.096905 3.544580 2.441464 4.960890 4.434765 4.570560 4.338288 0.978296 1.572207 5.345470 0.000000 4.897391 5.917129 5.593848 4.273947 4.130095 3.940200 3.481011 5.326146 0.962273 4.404408 2.737619 1.775419 4.013231 3.484805 3.273804 4.097932 0.000000 4.648881 5.800281 5.150362 3.935590 4.087064 3.800668 3.633191 4.555111 1.575061 3.745652 3.270035 2.370980 3.787738 3.429940 3.764906 3.647628 1.004025 0.000000 4.678284 6.020647 4.060536 4.677122 4.420209 3.588310 4.838422 0.962030 5.283196 4.206860 5.710938 5.272373 2.777184 3.186139 6.360636 1.807622 4.588840 3.809135 0.000000 4.290148 5.595644 3.482425 4.286474 4.351769 3.657313 4.885494 1.581153 5.789603 3.700287 5.901325 5.547726 3.175083 3.782976 6.447898 2.282083 5.065282 4.237982 0.998261 0.000000 3.753468 4.783665 3.711618 2.666013 4.509943 4.548367 4.639145 4.772173 5.126290 0.978785 5.144638 4.773079 5.060676 5.474210 5.174013 4.608087 4.616347 3.810752 3.987772 3.461071 0.000000 4.409908 5.272954 4.431228 3.211372 5.293275 5.431163 5.365562 5.621160 5.639702 1.561214 5.741787 5.376228 6.010618 6.405900 5.633903 5.569873 5.241930 4.473281 4.885334 4.330950 0.962068 0.000000 5.341263 6.341985 5.759705 5.466077 4.019609 3.387266 3.678905 4.883452 3.408409 5.996464 3.603735 3.207312 2.739802 1.771970 4.540030 3.166614 2.793551 3.155086 4.381185 5.119779 6.286216 7.136278 0.000000 5.161318 6.184133 5.702478 5.038848 3.971388 3.483615 3.473497 4.985763 2.438030 5.462314 3.106077 2.502918 3.101810 2.253433 3.972900 3.407375 1.836852 2.316712 4.387268 5.070769 5.730997 6.520273 0.977313 0.000000 5.665906 6.509316 6.219312 5.879840 4.241947 3.753324 3.801086 5.788502 3.817640 6.608278 3.559188 3.335411 3.308637 2.381373 4.486361 3.912220 3.274641 3.836002 5.275738 5.971645 6.991885 7.820151 0.961966 1.552853 0.000000 3.829470 4.963915 2.808111 3.775261 4.457336 4.085598 5.096118 3.165848 6.615534 3.044244 6.240773 6.031451 4.147074 4.907352 6.588030 3.473367 5.877382 5.048059 2.636910 1.652577 2.843303 3.560696 6.322602 6.180525 7.093616 0.000000 3.776661 4.901190 3.029794 3.365994 4.527951 4.297101 5.022500 3.645049 6.209193 2.280358 5.990851 5.722221 4.525351 5.183984 6.232995 3.891151 5.541541 4.679265 3.014761 2.142978 1.928688 2.596220 6.420826 6.131119 7.193053 0.972824 0.000000 3.054157 4.112210 1.893546 3.268756 3.788436 3.526677 4.529406 3.673006 6.701291 2.967345 5.823185 5.761621 3.830325 4.679318 6.151001 3.351140 5.886649 5.167833 3.040811 2.151907 3.079668 3.818259 6.193110 6.100853 6.873937 0.970552 1.530456 0.000000 4.691637 5.975768 4.794939 3.920908 4.498241 4.088093 4.370209 3.514650 3.043304 3.131681 4.482403 3.722411 3.922907 3.875157 4.909119 3.402725 2.618225 1.614652 2.813953 3.095039 2.832247 3.539831 4.160012 3.546874 5.000862 3.876787 3.457307 4.246984 0.000000 4.309574 5.548735 4.383725 3.373460 4.433007 4.178913 4.375011 3.846455 3.630591 2.284597 4.601827 3.947335 4.275667 4.407777 4.878901 3.756359 3.185973 2.229951 3.083378 3.045731 1.876325 2.567557 4.894623 4.278485 5.689413 3.396337 2.787119 3.769700 0.974369 0.000000 4.656817 6.004914 4.518951 4.145685 4.401088 3.803975 4.455974 2.543321 3.701234 3.439897 4.844702 4.175705 3.373013 3.425350 5.387015 2.685591 3.157080 2.220877 1.861965 2.277035 3.135397 3.955579 3.997339 3.596021 4.905863 3.364261 3.171419 3.785333 0.976395 1.548764 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5784,1.4797,-.2496;2.2349,2.6779,-.2232;2.2261,.5004,-1.0115;1.3868,.9987,1.0896;.2033,1.6681,-.8529;-.211,.8735,-1.3832;-.4737,2.0067,-.1966;-.3974,-3.5104,-1.7574;-3.3694,-.2085,2.2065;1.6168,-.5233,1.8291;-1.5892,2.4005,.9201;-1.9882,1.5785,1.2792;-.9684,-.1689,-2.0941;-1.9237,-.08,-1.8851;-1.1938,2.8661,1.6641;-.7227,-1.0946,-1.8948;-2.7455,-.012,1.5007;-2.1024,-.7823,1.4674;-.2469,-2.7119,-1.2424;.7343,-2.6457,-1.0706;1.5969,-1.472,2.069;2.0606,-1.5617,2.9072;-3.5232,.196,-1.1743;-3.408,.148,-.205;-3.9608,1.0335,-1.3547;2.2663,-2.2734,-.5756;2.2305,-2.1844,.3925;2.4605,-1.3743,-.8855;-1.0863,-2.0322,1.356;-.1968,-1.9094,1.7343;-.9344,-2.3772,.4553; 0.4852505 0.4159497 0.3322373 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= 1.77D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99471850625 -1012.99471851 1 1.009879102069e+03 -4.574736921697e+03 1.465563258149e+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. PT92.900S Fri Sep 30 00:19:29 2022 -24.65337 -24.64902 -24.63102 -19.16718 -19.16329 -19.15780 -19.15497 -19.14956 -19.14271 -19.13358 -19.13318 -19.13049 -6.86686 -1.20411 -1.16407 -1.15432 -1.06971 -1.05421 -1.05057 -1.04309 -1.03893 -1.03237 -1.02163 -1.01680 -1.01342 -0.59902 -0.59053 -0.57811 -0.57498 -0.56781 -0.56592 -0.55589 -0.54954 -0.54562 -0.54280 -0.52811 -0.50733 -0.49767 -0.46223 -0.45327 -0.44713 -0.43148 -0.42797 -0.42192 -0.41407 -0.41034 -0.40376 -0.39589 -0.39248 -0.38798 -0.37687 -0.36827 -0.36663 -0.35722 -0.35637 -0.34941 -0.34714 -0.34042 -0.33469 -0.33065 -0.32754 -0.02326 0.00112 0.01218 0.02446 0.03354 0.04494 0.06334 0.06562 0.07997 0.08277 0.09575 0.10102 0.11001 0.11558 0.11897 0.12228 0.13208 0.13639 0.14246 0.14793 0.15755 0.16180 0.16612 0.17267 0.18385 0.18751 0.19028 0.19617 0.19985 0.20359 0.20628 0.21048 0.21867 0.22766 0.23006 0.24057 0.24286 0.24609 0.25065 0.25255 0.25880 0.26391 0.26780 0.27026 0.27381 0.27553 0.27828 0.28122 0.29018 0.29106 0.29945 0.30440 0.31335 0.31539 0.32944 0.33997 0.34968 0.35967 0.36404 0.37105 0.37923 0.38725 0.39163 0.40297 0.41418 0.41815 0.43455 0.43662 0.45458 0.45933 0.47904 0.49160 0.50455 0.50685 0.51504 0.53100 0.53610 0.54013 0.54902 0.55546 0.56255 0.57261 0.57393 0.58583 0.60028 0.60393 0.60915 0.61338 0.62350 0.63729 0.64158 0.65811 0.66311 0.68670 0.70337 0.77899 0.92117 0.93142 0.93850 0.94917 0.95459 0.96796 0.97714 0.98673 1.00226 1.00651 1.01127 1.01709 1.02791 1.03870 1.04532 1.05246 1.05761 1.06073 1.06797 1.07431 1.08731 1.08983 1.09587 1.10609 1.11117 1.11947 1.13075 1.14209 1.17278 1.23716 1.25451 1.26314 1.27369 1.27840 1.28492 1.29784 1.30344 1.30562 1.30867 1.31736 1.33096 1.33717 1.34004 1.34580 1.36103 1.38459 1.39043 1.39360 1.40389 1.40908 1.41896 1.42265 1.43022 1.44280 1.44573 1.45637 1.46862 1.47362 1.48380 1.49097 1.49962 1.52097 1.52958 1.55198 1.56062 1.56647 1.58509 1.58695 1.59620 1.61602 1.63514 1.64835 1.66531 1.68136 1.68768 1.70506 1.72348 1.73263 1.75154 1.76283 1.78323 1.80026 1.81465 1.82891 1.88530 1.99422 1.99739 2.00597 2.01417 2.01664 2.02637 2.03565 2.08534 2.10273 2.17431 2.20144 2.21357 2.22241 2.26245 2.27516 2.28456 2.28804 2.31050 2.32822 2.34413 2.36076 2.37971 2.38340 2.40360 2.43831 2.49565 2.50225 2.53262 2.53581 2.57054 2.59817 2.62894 2.65786 2.68014 2.69057 2.70606 2.71485 2.74985 2.79850 2.80093 2.81931 2.86468 2.88400 3.04807 3.05840 3.07137 3.08464 3.10101 3.10519 3.11528 3.12101 3.12573 3.13436 3.14065 3.16617 3.17449 3.17565 3.18779 3.21380 3.22946 3.26936 3.28393 3.29018 3.29795 3.29861 3.31083 3.31776 3.33951 3.35035 3.46246 3.64852 3.66451 3.69046 3.69756 3.70579 3.71623 3.73492 3.75254 3.76773 3.79499 3.80328 3.81763 3.82467 3.83242 3.83746 3.87276 3.87824 3.89076 3.89276 3.89643 3.90251 3.92370 3.92554 3.92768 3.94453 3.96649 3.99987 4.09009 4.25032 4.26321 4.38922 4.65673 4.67217 4.97123 4.98620 4.99201 4.99605 5.00250 5.01659 5.01720 5.02486 5.09551 5.35053 5.36846 5.37807 5.39036 5.39716 5.44395 5.45322 5.49726 5.54548 5.63085 5.64739 5.65221 5.65945 5.66252 5.68304 5.69119 5.73805 5.78745 6.32252 6.32791 6.36833 6.41169 6.41753 6.47976 6.49900 6.63753 6.67464 14.55949 49.86510 49.86800 49.88820 49.89898 49.90567 49.91793 49.92436 49.94511 49.95674 66.83269 66.84728 66.85489 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.953017 -0.290879 -0.440778 -0.419160 -0.871388 0.556672 0.502634 0.310115 0.300803 0.310102 -0.656798 0.386028 -0.738465 0.407875 0.279334 0.393825 -0.751921 0.424837 -0.778287 0.415305 -0.696512 0.310877 -0.620888 0.358432 0.257537 -0.590755 0.323762 0.308050 -0.679454 0.377185 0.358898 -0.00000 -4.1303 -2.2772 4.5476 6.5518 -80.2339 -82.3584 -71.1681 -11.1587 2.4800 5.3033 -2.3138 -4.4383 6.7521 -11.1587 2.4800 5.3033 -47.0237 -29.4058 53.2046 -27.5369 7.8681 40.5825 3.2728 -8.0836 -6.8673 -9.9461 -1747.5463 -1452.2371 -780.3267 -91.1852 -23.6632 -4.5009 136.0386 11.8742 5.8692 -642.2046 -351.6157 -320.5077 -65.9383 52.6807 -48.6724 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-133 LAMSABHI 30-Sep-2022 0 Wavefunction 9Agua-BF3 CONF42 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9947185 RMSD=3.668e-09 Dipole=1.8439687,1.6717235,0.6704245 Quadrupole=5.9395108,-7.3627098,1.423199,-2.7528447,-2.6603173,-6.84724 PG=C01 [X(B1F3H18O9)] 0 -0.2783487071 -2.0322925937 -0.7931114339 0 -0.134045303 -3.1134552845 -1.6164388632 0 -1.3307684759 -2.158376591 0.1210098887 0 0.9473115079 -1.7908508778 -0.0854095929 0 -0.5612226826 -0.798006642 -1.6218495674 0 -1.1537591106 -0.0520670999 -1.2014889427 0 0.2654742718 -0.3785663687 -2.0017757797 0 -2.3656908719 1.9104602373 2.5499155585 0 2.6715865872 2.922328758 -0.4583627936 0 1.3066607129 -1.4598264178 1.5508741184 0 1.6283306582 0.3750896604 -2.4719048868 0 1.8821411531 1.0345559667 -1.7902319239 0 -1.9054287064 1.1228635649 -0.7323074816 0 -1.5067135572 1.9381515393 -1.1072551946 0 2.3631438838 -0.2418232815 -2.5496638637 0 -1.9474385432 1.2513832183 0.2365999336 0 1.9156513023 2.3413911447 -0.588911842 0 1.6066537999 2.0672214888 0.3261929315 0 -1.7374783155 1.4047313169 2.0254259942 0 -1.7436468583 0.467949303 2.3702831733 0 1.3489007847 -1.0838951185 2.4535987545 0 2.0489723098 -1.5493346999 2.9214029875 0 -0.4666710955 3.2182873287 -1.7548971292 0 0.4334800259 3.0413799258 -1.4178919481 0 -0.3881168812 3.2982599443 -2.7103093154 0 -1.4809060664 -1.1240509392 2.7273710197 0 -0.5257936613 -1.2181050065 2.8864317704 0 -1.6332454474 -1.6322742726 1.9146763685 0 1.0552791177 1.6528712981 1.7861252813 0 1.2762635542 0.7574689834 2.1004737937 0 0.0912432621 1.737427023 1.9158667411 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2783,-2.0323,-.7931;-.134,-3.1135,-1.6164;-1.3308,-2.1584,.121;.9473,-1.7909,-.0854;-.5612,-.798,-1.6219;-1.1538,-.0521,-1.2015;.2655,-.3786,-2.0018;-2.3657,1.9105,2.5499;2.6716,2.9223,-.4584;1.3067,-1.4598,1.5509;1.6283,.3751,-2.4719;1.8821,1.0346,-1.7902;-1.9054,1.1229,-.7323;-1.5067,1.9382,-1.1073;2.3631,-.2418,-2.5497;-1.9474,1.2514,.2366;1.9157,2.3414,-.5889;1.6067,2.0672,.3262;-1.7375,1.4047,2.0254;-1.7436,.4679,2.3703;1.3489,-1.0839,2.4536;2.049,-1.5493,2.9214;-.4667,3.2183,-1.7549;.4335,3.0414,-1.4179;-.3881,3.2983,-2.7103;-1.4809,-1.1241,2.7274;-.5258,-1.2181,2.8864;-1.6332,-1.6323,1.9147;1.0553,1.6529,1.7861;1.2763,.7575,2.1005;.0912,1.7374,1.9159; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 9Agua-BF3 CONF42 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1086.3325694293 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) -0.0327264564 0.000000 1.366603 0.000000 1.399679 2.315826 0.000000 1.435750 2.294050 2.316750 0.000000 1.513369 2.354530 2.341018 2.371089 0.000000 2.203272 3.253321 2.493366 2.946778 1.041263 0.000000 2.119298 2.790648 3.197176 2.476269 1.001849 1.661711 0.000000 5.574776 6.897715 4.850369 5.623222 5.291080 4.403786 5.734158 0.000000 5.776024 6.755990 6.493696 5.032522 5.064154 4.902299 4.366624 5.953804 0.000000 2.886908 3.852531 3.080344 1.707669 3.740744 3.951070 3.856749 5.083609 5.010323 0.000000 3.499895 4.000967 4.679522 3.294001 2.625432 3.088113 1.626775 6.597594 3.410449 4.433186 0.000000 3.881691 4.615323 4.916345 3.429759 3.058867 3.277813 2.157609 6.135810 2.441472 4.209051 0.981832 0.000000 3.550507 4.676097 3.438738 4.128721 2.507572 1.471598 2.928935 3.406631 4.925666 4.711764 4.009092 3.933534 0.000000 4.167972 5.259488 4.280319 4.579505 2.940293 2.023469 3.050901 3.756795 4.341412 5.150435 3.759512 3.573133 0.981964 0.000000 3.642628 3.918307 4.944761 3.236760 3.118028 3.771232 2.172348 7.280104 3.805330 4.406143 0.962589 1.561168 4.835894 4.669971 0.000000 3.824747 5.076806 3.467002 4.211705 3.094419 2.096905 3.544580 2.441464 4.960890 4.434765 4.570560 4.338288 0.978296 1.572207 5.345470 0.000000 4.897391 5.917129 5.593848 4.273947 4.130095 3.940200 3.481011 5.326146 0.962273 4.404408 2.737619 1.775419 4.013231 3.484805 3.273804 4.097932 0.000000 4.648881 5.800281 5.150362 3.935590 4.087064 3.800668 3.633191 4.555111 1.575061 3.745652 3.270035 2.370980 3.787738 3.429940 3.764906 3.647628 1.004025 0.000000 4.678284 6.020647 4.060536 4.677122 4.420209 3.588310 4.838422 0.962030 5.283196 4.206860 5.710938 5.272373 2.777184 3.186139 6.360636 1.807622 4.588840 3.809135 0.000000 4.290148 5.595644 3.482425 4.286474 4.351769 3.657313 4.885494 1.581153 5.789603 3.700287 5.901325 5.547726 3.175083 3.782976 6.447898 2.282083 5.065282 4.237982 0.998261 0.000000 3.753468 4.783665 3.711618 2.666013 4.509943 4.548367 4.639145 4.772173 5.126290 0.978785 5.144638 4.773079 5.060676 5.474210 5.174013 4.608087 4.616347 3.810752 3.987772 3.461071 0.000000 4.409908 5.272954 4.431228 3.211372 5.293275 5.431163 5.365562 5.621160 5.639702 1.561214 5.741787 5.376228 6.010618 6.405900 5.633903 5.569873 5.241930 4.473281 4.885334 4.330950 0.962068 0.000000 5.341263 6.341985 5.759705 5.466077 4.019609 3.387266 3.678905 4.883452 3.408409 5.996464 3.603735 3.207312 2.739802 1.771970 4.540030 3.166614 2.793551 3.155086 4.381185 5.119779 6.286216 7.136278 0.000000 5.161318 6.184133 5.702478 5.038848 3.971388 3.483615 3.473497 4.985763 2.438030 5.462314 3.106077 2.502918 3.101810 2.253433 3.972900 3.407375 1.836852 2.316712 4.387268 5.070769 5.730997 6.520273 0.977313 0.000000 5.665906 6.509316 6.219312 5.879840 4.241947 3.753324 3.801086 5.788502 3.817640 6.608278 3.559188 3.335411 3.308637 2.381373 4.486361 3.912220 3.274641 3.836002 5.275738 5.971645 6.991885 7.820151 0.961966 1.552853 0.000000 3.829470 4.963915 2.808111 3.775261 4.457336 4.085598 5.096118 3.165848 6.615534 3.044244 6.240773 6.031451 4.147074 4.907352 6.588030 3.473367 5.877382 5.048059 2.636910 1.652577 2.843303 3.560696 6.322602 6.180525 7.093616 0.000000 3.776661 4.901190 3.029794 3.365994 4.527951 4.297101 5.022500 3.645049 6.209193 2.280358 5.990851 5.722221 4.525351 5.183984 6.232995 3.891151 5.541541 4.679265 3.014761 2.142978 1.928688 2.596220 6.420826 6.131119 7.193053 0.972824 0.000000 3.054157 4.112210 1.893546 3.268756 3.788436 3.526677 4.529406 3.673006 6.701291 2.967345 5.823185 5.761621 3.830325 4.679318 6.151001 3.351140 5.886649 5.167833 3.040811 2.151907 3.079668 3.818259 6.193110 6.100853 6.873937 0.970552 1.530456 0.000000 4.691637 5.975768 4.794939 3.920908 4.498241 4.088093 4.370209 3.514650 3.043304 3.131681 4.482403 3.722411 3.922907 3.875157 4.909119 3.402725 2.618225 1.614652 2.813953 3.095039 2.832247 3.539831 4.160012 3.546874 5.000862 3.876787 3.457307 4.246984 0.000000 4.309574 5.548735 4.383725 3.373460 4.433007 4.178913 4.375011 3.846455 3.630591 2.284597 4.601827 3.947335 4.275667 4.407777 4.878901 3.756359 3.185973 2.229951 3.083378 3.045731 1.876325 2.567557 4.894623 4.278485 5.689413 3.396337 2.787119 3.769700 0.974369 0.000000 4.656817 6.004914 4.518951 4.145685 4.401088 3.803975 4.455974 2.543321 3.701234 3.439897 4.844702 4.175705 3.373013 3.425350 5.387015 2.685591 3.157080 2.220877 1.861965 2.277035 3.135397 3.955579 3.997339 3.596021 4.905863 3.364261 3.171419 3.785333 0.976395 1.548764 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5784,1.4797,-.2496;2.2349,2.6779,-.2232;2.2261,.5004,-1.0115;1.3868,.9987,1.0896;.2033,1.6681,-.8529;-.211,.8735,-1.3832;-.4737,2.0067,-.1966;-.3974,-3.5104,-1.7574;-3.3694,-.2085,2.2065;1.6168,-.5233,1.8291;-1.5892,2.4005,.9201;-1.9882,1.5785,1.2792;-.9684,-.1689,-2.0941;-1.9237,-.08,-1.8851;-1.1938,2.8661,1.6641;-.7227,-1.0946,-1.8948;-2.7455,-.012,1.5007;-2.1024,-.7823,1.4674;-.2469,-2.7119,-1.2424;.7343,-2.6457,-1.0706;1.5969,-1.472,2.069;2.0606,-1.5617,2.9072;-3.5232,.196,-1.1743;-3.408,.148,-.205;-3.9608,1.0335,-1.3547;2.2663,-2.2734,-.5756;2.2305,-2.1844,.3925;2.4605,-1.3743,-.8855;-1.0863,-2.0322,1.356;-.1968,-1.9094,1.7343;-.9344,-2.3772,.4553; 0.4852505 0.4159497 0.3322373 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= 1.77D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99471850625 -1012.99471851 1 1.009879102069e+03 -4.574736921697e+03 1.465563258149e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.5429 164.37 0.0149 0.000 60 62 -0.12612 61 62 0.66262 -1012.71752249 2 Singlet-A 7.6223 162.66 0.0109 0.000 59 62 0.42017 60 62 0.52003 60 63 -0.12516 61 62 0.15062 3 Singlet-A 7.6856 161.32 0.0549 0.000 59 62 0.53272 60 62 -0.40352 60 63 0.15479 4 Singlet-A 7.8264 158.42 0.0262 0.000 58 62 0.63925 58 63 0.15132 61 62 0.11892 5 Singlet-A 7.9437 156.08 0.0348 0.000 56 62 0.60086 56 63 0.18549 56 64 0.10185 57 62 0.25390 6 Singlet-A 8.0479 154.06 0.0411 0.000 56 62 -0.24427 57 62 0.60300 57 63 -0.10993 57 64 -0.20327 7 Singlet-A 8.1214 152.66 0.0451 0.000 54 63 -0.22771 55 62 0.63228 55 63 -0.10740 8 Singlet-A 8.1275 152.55 0.0676 0.000 54 62 0.62390 55 63 -0.23205 9 Singlet-A 8.3078 149.24 0.0009 0.000 58 62 0.10476 59 63 -0.16803 60 63 -0.13483 61 63 0.63816 10 Singlet-A 8.3510 148.47 0.0117 0.000 59 63 0.23304 60 62 0.18009 60 63 0.59968 61 63 0.17677 11 Singlet-A 8.4179 147.29 0.0005 0.000 58 62 0.10983 59 63 0.60897 60 62 -0.10480 60 63 -0.25147 12 Singlet-A 8.4841 146.14 0.0108 0.000 53 62 0.23255 61 62 0.10968 61 64 0.61264 13 Singlet-A 8.5651 144.75 0.0061 0.000 53 62 0.41740 58 62 0.13397 58 63 -0.36941 58 66 0.14634 60 64 -0.23770 61 64 -0.10869 14 Singlet-A 8.5784 144.53 0.0478 0.000 53 62 0.12369 58 63 -0.19558 60 64 0.60418 60 65 -0.15469 15 Singlet-A 8.6408 143.49 0.0060 0.000 53 62 0.40931 58 62 -0.10195 58 63 0.36030 58 66 -0.12593 59 64 0.23986 61 64 -0.22242 16 Singlet-A 8.6945 142.60 0.0111 0.000 57 62 0.13943 57 63 0.25111 57 64 0.26625 57 65 -0.11076 58 63 -0.17973 58 64 0.13007 59 64 0.43330 61 64 0.12776 17 Singlet-A 8.7036 142.45 0.0010 0.000 52 62 0.59196 53 62 0.14888 57 64 0.11179 59 64 -0.26091 18 Singlet-A 8.7185 142.21 0.0324 0.000 52 62 0.29205 57 62 -0.15563 57 63 -0.26771 57 64 -0.29523 57 65 0.13042 57 66 0.10075 58 63 -0.11313 59 64 0.38553 19 Singlet-A 8.8361 140.32 0.0036 0.000 51 62 -0.17640 56 62 -0.20381 56 63 0.48905 56 64 0.19356 56 65 0.12827 57 63 0.12530 58 64 0.19985 58 66 0.10957 20 Singlet-A 8.8447 140.18 0.0039 0.000 51 62 0.58801 53 62 0.10641 54 63 -0.12857 55 63 -0.15787 56 63 0.14027 PT6488S Fri Sep 30 00:33:01 2022 -24.65337 -24.64902 -24.63102 -19.16718 -19.16329 -19.15780 -19.15497 -19.14956 -19.14271 -19.13358 -19.13318 -19.13049 -6.86686 -1.20411 -1.16407 -1.15432 -1.06971 -1.05421 -1.05057 -1.04309 -1.03893 -1.03237 -1.02163 -1.01680 -1.01342 -0.59902 -0.59053 -0.57811 -0.57498 -0.56781 -0.56592 -0.55589 -0.54954 -0.54562 -0.54280 -0.52811 -0.50733 -0.49767 -0.46223 -0.45327 -0.44713 -0.43148 -0.42797 -0.42192 -0.41407 -0.41034 -0.40376 -0.39589 -0.39248 -0.38798 -0.37687 -0.36827 -0.36663 -0.35722 -0.35637 -0.34941 -0.34714 -0.34042 -0.33469 -0.33065 -0.32754 -0.02326 0.00112 0.01218 0.02446 0.03354 0.04494 0.06334 0.06562 0.07997 0.08277 0.09575 0.10102 0.11001 0.11558 0.11897 0.12228 0.13208 0.13639 0.14246 0.14793 0.15755 0.16180 0.16612 0.17267 0.18385 0.18751 0.19028 0.19617 0.19985 0.20359 0.20628 0.21048 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1.52097 1.52958 1.55198 1.56062 1.56647 1.58509 1.58695 1.59620 1.61602 1.63514 1.64835 1.66531 1.68136 1.68768 1.70506 1.72348 1.73263 1.75154 1.76283 1.78323 1.80026 1.81465 1.82891 1.88530 1.99422 1.99739 2.00597 2.01417 2.01664 2.02637 2.03565 2.08534 2.10273 2.17431 2.20144 2.21357 2.22241 2.26245 2.27516 2.28456 2.28804 2.31050 2.32822 2.34413 2.36076 2.37971 2.38340 2.40360 2.43831 2.49565 2.50225 2.53262 2.53581 2.57054 2.59817 2.62894 2.65786 2.68014 2.69057 2.70606 2.71485 2.74985 2.79850 2.80093 2.81931 2.86468 2.88400 3.04807 3.05840 3.07137 3.08464 3.10101 3.10519 3.11528 3.12101 3.12573 3.13436 3.14065 3.16617 3.17449 3.17565 3.18779 3.21380 3.22946 3.26936 3.28393 3.29018 3.29795 3.29861 3.31083 3.31776 3.33951 3.35035 3.46246 3.64852 3.66451 3.69046 3.69756 3.70579 3.71623 3.73492 3.75254 3.76773 3.79499 3.80328 3.81763 3.82467 3.83242 3.83746 3.87276 3.87824 3.89076 3.89276 3.89643 3.90251 3.92370 3.92554 3.92768 3.94453 3.96649 3.99987 4.09009 4.25032 4.26321 4.38922 4.65673 4.67217 4.97123 4.98620 4.99201 4.99605 5.00250 5.01659 5.01720 5.02486 5.09551 5.35053 5.36846 5.37807 5.39036 5.39716 5.44395 5.45322 5.49726 5.54548 5.63085 5.64739 5.65221 5.65945 5.66252 5.68304 5.69119 5.73805 5.78745 6.32252 6.32791 6.36833 6.41169 6.41753 6.47976 6.49900 6.63753 6.67464 14.55949 49.86510 49.86800 49.88820 49.89898 49.90567 49.91793 49.92436 49.94511 49.95674 66.83269 66.84728 66.85489 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.953017 -0.290879 -0.440778 -0.419160 -0.871388 0.556672 0.502634 0.310115 0.300803 0.310102 -0.656798 0.386028 -0.738465 0.407875 0.279334 0.393825 -0.751921 0.424837 -0.778287 0.415305 -0.696512 0.310877 -0.620888 0.358432 0.257537 -0.590755 0.323762 0.308050 -0.679454 0.377185 0.358898 -0.00000 -4.1303 -2.2772 4.5476 6.5518 -80.2339 -82.3584 -71.1681 -11.1587 2.4800 5.3033 -2.3138 -4.4383 6.7521 -11.1587 2.4800 5.3033 -47.0237 -29.4058 53.2046 -27.5369 7.8681 40.5825 3.2728 -8.0836 -6.8673 -9.9461 -1747.5463 -1452.2371 -780.3267 -91.1852 -23.6632 -4.5009 136.0386 11.8742 5.8692 -642.2046 -351.6157 -320.5077 -65.9383 52.6807 -48.6724 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-133 LAMSABHI 30-Sep-2022 0 Electronic spectrum 9Agua-BF3CONF42 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9947185 RMSD=3.668e-09 PG=C01 [X(B1F3H18O9)] 0 -0.2783487071 -2.0322925937 -0.7931114339 0 -0.134045303 -3.1134552845 -1.6164388632 0 -1.3307684759 -2.158376591 0.1210098887 0 0.9473115079 -1.7908508778 -0.0854095929 0 -0.5612226826 -0.798006642 -1.6218495674 0 -1.1537591106 -0.0520670999 -1.2014889427 0 0.2654742718 -0.3785663687 -2.0017757797 0 -2.3656908719 1.9104602373 2.5499155585 0 2.6715865872 2.922328758 -0.4583627936 0 1.3066607129 -1.4598264178 1.5508741184 0 1.6283306582 0.3750896604 -2.4719048868 0 1.8821411531 1.0345559667 -1.7902319239 0 -1.9054287064 1.1228635649 -0.7323074816 0 -1.5067135572 1.9381515393 -1.1072551946 0 2.3631438838 -0.2418232815 -2.5496638637 0 -1.9474385432 1.2513832183 0.2365999336 0 1.9156513023 2.3413911447 -0.588911842 0 1.6066537999 2.0672214888 0.3261929315 0 -1.7374783155 1.4047313169 2.0254259942 0 -1.7436468583 0.467949303 2.3702831733 0 1.3489007847 -1.0838951185 2.4535987545 0 2.0489723098 -1.5493346999 2.9214029875 0 -0.4666710955 3.2182873287 -1.7548971292 0 0.4334800259 3.0413799258 -1.4178919481 0 -0.3881168812 3.2982599443 -2.7103093154 0 -1.4809060664 -1.1240509392 2.7273710197 0 -0.5257936613 -1.2181050065 2.8864317704 0 -1.6332454474 -1.6322742726 1.9146763685 0 1.0552791177 1.6528712981 1.7861252813 0 1.2762635542 0.7574689834 2.1004737937 0 0.0912432621 1.737427023 1.9158667411 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2783,-2.0323,-.7931;-.134,-3.1135,-1.6164;-1.3308,-2.1584,.121;.9473,-1.7909,-.0854;-.5612,-.798,-1.6219;-1.1538,-.0521,-1.2015;.2655,-.3786,-2.0018;-2.3657,1.9105,2.5499;2.6716,2.9223,-.4584;1.3067,-1.4598,1.5509;1.6283,.3751,-2.4719;1.8821,1.0346,-1.7902;-1.9054,1.1229,-.7323;-1.5067,1.9382,-1.1073;2.3631,-.2418,-2.5497;-1.9474,1.2514,.2366;1.9157,2.3414,-.5889;1.6067,2.0672,.3262;-1.7375,1.4047,2.0254;-1.7436,.4679,2.3703;1.3489,-1.0839,2.4536;2.049,-1.5493,2.9214;-.4667,3.2183,-1.7549;.4335,3.0414,-1.4179;-.3881,3.2983,-2.7103;-1.4809,-1.1241,2.7274;-.5258,-1.2181,2.8864;-1.6332,-1.6323,1.9147;1.0553,1.6529,1.7861;1.2763,.7575,2.1005;.0912,1.7374,1.9159; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 9Agua-BF3 CONF42 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 747 A 669 A 669 952 747 61 61 1086.3325694293 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) -0.0327264564 0.000000 1.366603 0.000000 1.399679 2.315826 0.000000 1.435750 2.294050 2.316750 0.000000 1.513369 2.354530 2.341018 2.371089 0.000000 2.203272 3.253321 2.493366 2.946778 1.041263 0.000000 2.119298 2.790648 3.197176 2.476269 1.001849 1.661711 0.000000 5.574776 6.897715 4.850369 5.623222 5.291080 4.403786 5.734158 0.000000 5.776024 6.755990 6.493696 5.032522 5.064154 4.902299 4.366624 5.953804 0.000000 2.886908 3.852531 3.080344 1.707669 3.740744 3.951070 3.856749 5.083609 5.010323 0.000000 3.499895 4.000967 4.679522 3.294001 2.625432 3.088113 1.626775 6.597594 3.410449 4.433186 0.000000 3.881691 4.615323 4.916345 3.429759 3.058867 3.277813 2.157609 6.135810 2.441472 4.209051 0.981832 0.000000 3.550507 4.676097 3.438738 4.128721 2.507572 1.471598 2.928935 3.406631 4.925666 4.711764 4.009092 3.933534 0.000000 4.167972 5.259488 4.280319 4.579505 2.940293 2.023469 3.050901 3.756795 4.341412 5.150435 3.759512 3.573133 0.981964 0.000000 3.642628 3.918307 4.944761 3.236760 3.118028 3.771232 2.172348 7.280104 3.805330 4.406143 0.962589 1.561168 4.835894 4.669971 0.000000 3.824747 5.076806 3.467002 4.211705 3.094419 2.096905 3.544580 2.441464 4.960890 4.434765 4.570560 4.338288 0.978296 1.572207 5.345470 0.000000 4.897391 5.917129 5.593848 4.273947 4.130095 3.940200 3.481011 5.326146 0.962273 4.404408 2.737619 1.775419 4.013231 3.484805 3.273804 4.097932 0.000000 4.648881 5.800281 5.150362 3.935590 4.087064 3.800668 3.633191 4.555111 1.575061 3.745652 3.270035 2.370980 3.787738 3.429940 3.764906 3.647628 1.004025 0.000000 4.678284 6.020647 4.060536 4.677122 4.420209 3.588310 4.838422 0.962030 5.283196 4.206860 5.710938 5.272373 2.777184 3.186139 6.360636 1.807622 4.588840 3.809135 0.000000 4.290148 5.595644 3.482425 4.286474 4.351769 3.657313 4.885494 1.581153 5.789603 3.700287 5.901325 5.547726 3.175083 3.782976 6.447898 2.282083 5.065282 4.237982 0.998261 0.000000 3.753468 4.783665 3.711618 2.666013 4.509943 4.548367 4.639145 4.772173 5.126290 0.978785 5.144638 4.773079 5.060676 5.474210 5.174013 4.608087 4.616347 3.810752 3.987772 3.461071 0.000000 4.409908 5.272954 4.431228 3.211372 5.293275 5.431163 5.365562 5.621160 5.639702 1.561214 5.741787 5.376228 6.010618 6.405900 5.633903 5.569873 5.241930 4.473281 4.885334 4.330950 0.962068 0.000000 5.341263 6.341985 5.759705 5.466077 4.019609 3.387266 3.678905 4.883452 3.408409 5.996464 3.603735 3.207312 2.739802 1.771970 4.540030 3.166614 2.793551 3.155086 4.381185 5.119779 6.286216 7.136278 0.000000 5.161318 6.184133 5.702478 5.038848 3.971388 3.483615 3.473497 4.985763 2.438030 5.462314 3.106077 2.502918 3.101810 2.253433 3.972900 3.407375 1.836852 2.316712 4.387268 5.070769 5.730997 6.520273 0.977313 0.000000 5.665906 6.509316 6.219312 5.879840 4.241947 3.753324 3.801086 5.788502 3.817640 6.608278 3.559188 3.335411 3.308637 2.381373 4.486361 3.912220 3.274641 3.836002 5.275738 5.971645 6.991885 7.820151 0.961966 1.552853 0.000000 3.829470 4.963915 2.808111 3.775261 4.457336 4.085598 5.096118 3.165848 6.615534 3.044244 6.240773 6.031451 4.147074 4.907352 6.588030 3.473367 5.877382 5.048059 2.636910 1.652577 2.843303 3.560696 6.322602 6.180525 7.093616 0.000000 3.776661 4.901190 3.029794 3.365994 4.527951 4.297101 5.022500 3.645049 6.209193 2.280358 5.990851 5.722221 4.525351 5.183984 6.232995 3.891151 5.541541 4.679265 3.014761 2.142978 1.928688 2.596220 6.420826 6.131119 7.193053 0.972824 0.000000 3.054157 4.112210 1.893546 3.268756 3.788436 3.526677 4.529406 3.673006 6.701291 2.967345 5.823185 5.761621 3.830325 4.679318 6.151001 3.351140 5.886649 5.167833 3.040811 2.151907 3.079668 3.818259 6.193110 6.100853 6.873937 0.970552 1.530456 0.000000 4.691637 5.975768 4.794939 3.920908 4.498241 4.088093 4.370209 3.514650 3.043304 3.131681 4.482403 3.722411 3.922907 3.875157 4.909119 3.402725 2.618225 1.614652 2.813953 3.095039 2.832247 3.539831 4.160012 3.546874 5.000862 3.876787 3.457307 4.246984 0.000000 4.309574 5.548735 4.383725 3.373460 4.433007 4.178913 4.375011 3.846455 3.630591 2.284597 4.601827 3.947335 4.275667 4.407777 4.878901 3.756359 3.185973 2.229951 3.083378 3.045731 1.876325 2.567557 4.894623 4.278485 5.689413 3.396337 2.787119 3.769700 0.974369 0.000000 4.656817 6.004914 4.518951 4.145685 4.401088 3.803975 4.455974 2.543321 3.701234 3.439897 4.844702 4.175705 3.373013 3.425350 5.387015 2.685591 3.157080 2.220877 1.861965 2.277035 3.135397 3.955579 3.997339 3.596021 4.905863 3.364261 3.171419 3.785333 0.976395 1.548764 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5784,1.4797,-.2496;2.2349,2.6779,-.2232;2.2261,.5004,-1.0115;1.3868,.9987,1.0896;.2033,1.6681,-.8529;-.211,.8735,-1.3832;-.4737,2.0067,-.1966;-.3974,-3.5104,-1.7574;-3.3694,-.2085,2.2065;1.6168,-.5233,1.8291;-1.5892,2.4005,.9201;-1.9882,1.5785,1.2792;-.9684,-.1689,-2.0941;-1.9237,-.08,-1.8851;-1.1938,2.8661,1.6641;-.7227,-1.0946,-1.8948;-2.7455,-.012,1.5007;-2.1024,-.7823,1.4674;-.2469,-2.7119,-1.2424;.7343,-2.6457,-1.0706;1.5969,-1.472,2.069;2.0606,-1.5617,2.9072;-3.5232,.196,-1.1743;-3.408,.148,-.205;-3.9608,1.0335,-1.3547;2.2663,-2.2734,-.5756;2.2305,-2.1844,.3925;2.4605,-1.3743,-.8855;-1.0863,-2.0322,1.356;-.1968,-1.9094,1.7343;-.9344,-2.3772,.4553; 0.4852505 0.4159497 0.3322373 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= 4.77D-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= 740 740 740 740 740 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.00214072796 -1013.04430793995 -0.042167211989 -1013.04451966401 -0.000211724060 -1013.04478408150 -0.000264417487 -1013.04480226476 -0.000018183261 -1013.04480351809 -0.000001253328 -1013.04480363356 -0.000000115470 -1013.04480364709 -0.000000013533 -1013.04480364734 -0.000000000249 -1013.04480364735 -0.000000000009 -1013.04480365 10 1.009733974958e+03 -4.574970548514e+03 1.465891926936e+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. PT3182.100S Fri Sep 30 00:39:40 2022 -24.64964 -24.64591 -24.62881 -19.16430 -19.16044 -19.15593 -19.15354 -19.14802 -19.14223 -19.13259 -19.13194 -19.12980 -6.85521 -1.19896 -1.15956 -1.15025 -1.06638 -1.05099 -1.04764 -1.04065 -1.03645 -1.03032 -1.01919 -1.01464 -1.01126 -0.59447 -0.58702 -0.57454 -0.57204 -0.56528 -0.56336 -0.55394 -0.54715 -0.54349 -0.54033 -0.52404 -0.50323 -0.49395 -0.46067 -0.45215 -0.44515 -0.42983 -0.42605 -0.42013 -0.41278 -0.40863 -0.40270 -0.39487 -0.39083 -0.38643 -0.37571 -0.36681 -0.36538 -0.35573 -0.35446 -0.34863 -0.34615 -0.34020 -0.33424 -0.33002 -0.32743 -0.02261 0.00122 0.01170 0.02359 0.03273 0.04459 0.06247 0.06471 0.07993 0.08206 0.09560 0.09928 0.11014 0.11441 0.11690 0.12083 0.13036 0.13467 0.14125 0.14654 0.15463 0.16081 0.16409 0.17204 0.18142 0.18479 0.18587 0.19213 0.19690 0.19923 0.19999 0.20654 0.21576 0.21926 0.22543 0.23759 0.23930 0.24158 0.24509 0.24829 0.25464 0.25838 0.25885 0.26338 0.26694 0.27153 0.27312 0.27786 0.28079 0.28609 0.29129 0.30127 0.30325 0.30824 0.31501 0.32889 0.33385 0.34956 0.35245 0.36238 0.36429 0.36589 0.38140 0.38603 0.40266 0.40787 0.41342 0.41888 0.43081 0.43670 0.44619 0.45474 0.46365 0.46805 0.47551 0.47845 0.48820 0.49567 0.50582 0.51582 0.52290 0.52361 0.52673 0.54120 0.54512 0.54656 0.55619 0.56295 0.56743 0.57250 0.57956 0.59140 0.59684 0.60317 0.61856 0.61975 0.62660 0.63691 0.64565 0.65899 0.66325 0.66850 0.67304 0.69235 0.69449 0.69997 0.70874 0.73153 0.73385 0.74717 0.75666 0.76307 0.77783 0.78973 0.80177 0.81142 0.81519 0.81990 0.83032 0.83391 0.84039 0.84584 0.85388 0.86680 0.87402 0.88771 0.89158 0.90561 0.91367 0.91797 0.92188 0.93343 0.93507 0.94436 0.95224 0.95617 0.96838 0.97102 0.97760 0.98253 0.98844 0.99188 1.00659 1.01276 1.01628 1.02154 1.02716 1.03453 1.04462 1.05166 1.05512 1.06531 1.06805 1.07765 1.08265 1.08907 1.09050 1.10499 1.11229 1.11646 1.12277 1.12693 1.12989 1.14745 1.15508 1.16062 1.16200 1.16848 1.17288 1.18487 1.20135 1.20835 1.21160 1.21464 1.22902 1.23785 1.25092 1.26083 1.26228 1.26895 1.27391 1.28021 1.28567 1.29455 1.30480 1.31643 1.32344 1.33129 1.33309 1.33804 1.35047 1.35803 1.37384 1.37637 1.37993 1.38339 1.38959 1.40461 1.41192 1.41400 1.42440 1.43166 1.43621 1.44735 1.45402 1.47261 1.48575 1.48898 1.49825 1.50721 1.51365 1.52023 1.52683 1.54014 1.55410 1.55928 1.56815 1.57362 1.57759 1.58796 1.60223 1.61528 1.62492 1.64343 1.64905 1.66497 1.66594 1.67936 1.69189 1.70384 1.71787 1.72165 1.73361 1.75643 1.76203 1.78176 1.80680 1.81690 1.83618 1.85053 1.86439 1.89001 1.92387 1.93018 1.95421 1.97246 2.00636 2.02092 2.03714 2.04787 2.07720 2.09154 2.11813 2.12068 2.14130 2.17427 2.18279 2.20858 2.21644 2.23496 2.23798 2.26886 2.28992 2.29765 2.32783 2.37940 2.39468 2.47565 2.51791 2.59942 2.62398 2.65745 2.68977 2.70069 2.71948 2.73138 2.74175 2.76065 2.77017 2.77561 2.78551 2.80521 2.81710 2.82437 2.85861 2.86363 2.87094 2.91212 2.94703 2.97001 2.99951 3.02400 3.04598 3.07453 3.12915 3.14030 3.16595 3.16858 3.18852 3.19409 3.20176 3.23815 3.24488 3.24897 3.26381 3.27913 3.30806 3.32012 3.32185 3.33607 3.34297 3.35841 3.36198 3.37113 3.38255 3.38536 3.39840 3.40153 3.40993 3.42708 3.43270 3.43789 3.44805 3.45617 3.46098 3.46713 3.48373 3.48850 3.49726 3.49835 3.50262 3.54393 3.54734 3.55441 3.56223 3.57889 3.62074 3.64496 3.64752 3.68728 3.76264 3.76721 3.80752 3.81593 3.83302 3.84144 3.89422 3.91251 3.96574 3.99740 4.00041 4.01427 4.02348 4.03519 4.09176 4.10267 4.12299 4.13094 4.13918 4.14410 4.17748 4.18310 4.19193 4.20456 4.22860 4.25160 4.25992 4.27764 4.30501 4.31765 4.32508 4.33605 4.34881 4.35977 4.36446 4.39235 4.42832 4.61975 4.62357 4.62822 4.62943 4.63749 4.64546 4.66465 4.68748 4.69171 4.69374 4.70368 4.71177 4.73055 4.73230 4.74978 4.77904 4.79497 4.80615 4.82123 4.82627 4.83672 4.84465 4.86278 4.87135 4.88352 4.89197 4.91508 4.92789 4.94401 4.97175 5.00333 5.01246 5.05062 5.06025 5.06742 5.08067 5.09910 5.10477 5.11456 5.11664 5.13679 5.14643 5.15885 5.16481 5.17451 5.17912 5.18957 5.20857 5.21492 5.21854 5.24089 5.24981 5.25473 5.26523 5.26854 5.28607 5.29428 5.30239 5.31110 5.31803 5.34075 5.34320 5.34888 5.36217 5.37220 5.37452 5.38683 5.40393 5.41663 5.43119 5.43603 5.44740 5.45795 5.46389 5.47577 5.49082 5.50755 5.50935 5.53295 5.53984 5.54479 5.56212 5.57087 5.57498 5.57984 5.58556 5.59469 5.60058 5.61205 5.62580 5.62923 5.64337 5.66324 5.69298 5.71380 5.72745 5.74420 5.75140 5.75831 5.76578 5.77274 5.78964 5.79539 5.82340 5.85574 5.86235 5.89180 5.90198 5.96354 6.10177 6.39496 6.46218 6.50381 6.51816 6.52144 6.61687 6.65055 6.65735 6.66125 6.67104 6.69863 6.72362 6.73708 6.75602 6.76988 6.82720 6.88355 6.89519 6.89761 6.91255 6.93401 6.96690 6.97362 6.98664 6.98991 6.99866 7.00375 7.00738 7.01564 7.01793 7.02151 7.03522 7.05966 7.07354 7.09115 7.11999 7.15576 7.16575 7.19413 7.25687 7.34436 7.37445 7.44962 7.46692 7.49320 7.67045 8.02785 8.05225 14.33540 14.35330 14.35781 14.36656 14.38006 14.38579 14.39081 14.39413 14.40577 14.40980 14.41018 14.41692 14.42582 14.42777 14.43399 14.43564 14.44152 14.44701 14.45755 14.46965 14.47429 14.47832 14.48134 14.49069 14.51121 14.51319 14.60445 14.64328 14.65331 14.65662 14.65987 14.67303 14.68029 14.68533 14.69828 14.77310 14.96306 15.01508 15.02246 15.03641 15.03986 15.05066 15.06134 15.07392 15.08645 16.00303 19.34219 19.35597 19.36993 19.37420 19.38538 19.38835 19.43210 19.44420 19.45844 19.49591 19.52369 19.56992 19.60160 19.64259 19.65430 49.99025 49.99288 50.00832 50.02267 50.03691 50.04687 50.06824 50.09175 50.12037 66.99498 67.06894 67.09951 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.106714 -0.363092 -0.358978 -0.456854 -1.132468 0.677795 0.570015 0.270928 0.254483 0.360971 -0.696651 0.430536 -0.824174 0.425867 0.243307 0.408929 -0.776903 0.517087 -0.764453 0.480106 -0.647930 0.272391 -0.617865 0.387390 0.225465 -0.630697 0.310245 0.322111 -0.700078 0.355348 0.350456 -0.00000 -4.1524 -2.2938 4.2584 6.3748 -79.6502 -81.3527 -70.6755 -10.9569 2.4567 5.0294 -2.4240 -4.1266 6.5506 -10.9569 2.4567 5.0294 -46.3095 -28.8934 50.7444 -26.8681 6.5853 38.2669 2.8317 -8.2625 -6.7916 -9.4992 -1742.4267 -1442.5248 -777.6141 -87.9749 -22.0626 -7.7605 132.7195 12.4030 3.9401 -634.1300 -349.4464 -319.3597 -63.8876 51.3686 -46.8369 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-133 LAMSABHI 30-Sep-2022 0 Single Point 9Agua-BF3 CONF42 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0448036 RMSD=2.638e-09 Dipole=1.7349157,1.6929873,0.6434968 Quadrupole=5.7233728,-7.3035875,1.5802147,-2.6913434,-2.5387608,-6.6243056 PG=C01 [X(B1F3H18O9)] 0 -0.2783487071 -2.0322925937 -0.7931114339 0 -0.134045303 -3.1134552845 -1.6164388632 0 -1.3307684759 -2.158376591 0.1210098887 0 0.9473115079 -1.7908508778 -0.0854095929 0 -0.5612226826 -0.798006642 -1.6218495674 0 -1.1537591106 -0.0520670999 -1.2014889427 0 0.2654742718 -0.3785663687 -2.0017757797 0 -2.3656908719 1.9104602373 2.5499155585 0 2.6715865872 2.922328758 -0.4583627936 0 1.3066607129 -1.4598264178 1.5508741184 0 1.6283306582 0.3750896604 -2.4719048868 0 1.8821411531 1.0345559667 -1.7902319239 0 -1.9054287064 1.1228635649 -0.7323074816 0 -1.5067135572 1.9381515393 -1.1072551946 0 2.3631438838 -0.2418232815 -2.5496638637 0 -1.9474385432 1.2513832183 0.2365999336 0 1.9156513023 2.3413911447 -0.588911842 0 1.6066537999 2.0672214888 0.3261929315 0 -1.7374783155 1.4047313169 2.0254259942 0 -1.7436468583 0.467949303 2.3702831733 0 1.3489007847 -1.0838951185 2.4535987545 0 2.0489723098 -1.5493346999 2.9214029875 0 -0.4666710955 3.2182873287 -1.7548971292 0 0.4334800259 3.0413799258 -1.4178919481 0 -0.3881168812 3.2982599443 -2.7103093154 0 -1.4809060664 -1.1240509392 2.7273710197 0 -0.5257936613 -1.2181050065 2.8864317704 0 -1.6332454474 -1.6322742726 1.9146763685 0 1.0552791177 1.6528712981 1.7861252813 0 1.2762635542 0.7574689834 2.1004737937 0 0.0912432621 1.737427023 1.9158667411