Gaussian 16 GINC-CIBELES2-121 LAMSABHI Optimization 9Agua-BF3 CONF58 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:.8228,-1.5553,.1721;-.3732,-2.2593,-.0431;1.6522,-2.2433,1.013;1.4212,-1.285,-1.0572;.5202,-.2095,.7966;-.21,-.1033,1.5135;.4695,.6078,.169;-2.5591,1.8353,.0352;3.6836,-.1706,.8301;-3.4634,-2.3007,1.0579;.3332,1.8466,-.6328;1.1977,2.3289,-.5182;-1.4062,.2738,2.3608;-2.094,-.3589,2.0951;-.39,2.3351,-.1915;-1.6892,1.1301,1.9861;3.7789,.2385,-.034;3.2341,-.3097,-.6095;-2.0107,2.4022,.6594;-2.5003,3.2129,.8095;-2.912,-1.5536,.8181;-2.0835,-1.9218,.4726;-3.245,.7722,-.9271;-3.3669,-.0476,-.4288;-2.5791,.5594,-1.6158;-1.0964,.2961,-2.5657;-.4722,.8996,-2.1357;-.6889,-.57,-2.4874;2.7404,2.7427,-.2037;3.2225,3.1963,-.8974;3.1906,1.8767,-.0832; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212058/Gau-20365.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212058/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF58/ #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 CONF58 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 2 5 5 6 7 8 8 9 10 11 11 11 12 13 13 14 15 16 17 17 19 21 23 23 25 26 26 29 29 2 3 4 5 22 6 7 13 11 19 23 17 21 12 15 27 29 14 16 21 19 19 18 31 20 22 24 25 26 27 28 30 31 1.4044 1.3669 1.3936 1.5142 1.8179 1.0288 1.0318 1.5136 1.4819 1.0058 1.5896 0.9608 0.959 0.9966 0.9779 1.9504 1.6279 0.9716 0.9766 1.9306 1.8317 1.8659 0.9636 1.7413 0.9589 0.9703 0.9671 0.9813 1.7805 0.9689 0.9604 0.9588 0.9834 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 2 2 2 3 3 4 1 1 1 6 7 7 7 12 12 15 6 6 14 13 11 13 9 9 18 8 8 8 15 15 16 10 10 14 8 8 24 25 25 27 11 12 12 30 1 1 1 1 1 1 2 5 5 5 11 11 11 11 11 11 13 13 13 14 15 16 17 17 17 19 19 19 19 19 19 21 21 21 23 23 23 26 26 26 27 29 29 29 3 4 5 4 5 5 22 6 7 7 12 15 27 15 27 27 14 16 16 21 19 19 18 31 31 15 16 20 16 20 20 14 22 22 24 25 25 27 28 28 26 30 31 31 111.0198 109.1336 109.7905 112.3177 108.3481 106.0947 131.6546 121.3972 117.5844 107.8867 105.2184 103.9663 92.8088 110.3628 132.9834 106.5531 104.1284 103.458 105.1221 152.1046 151.9162 157.0022 103.8116 113.1107 109.1059 99.9901 98.682 107.1688 98.7925 123.7414 123.5816 124.0754 106.5204 96.2305 108.0203 106.0911 105.2647 101.9812 116.3068 104.6037 155.5683 117.1896 103.5148 105.9672 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 5 5 19 11 2 23 17 5 5 19 11 2 23 17 6 7 8 12 22 25 31 6 7 8 12 22 25 31 13 11 23 29 21 26 29 13 11 23 29 21 26 29 15 16 1 3 13 2 5 15 16 1 3 13 2 5 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 168.1959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.1973 171.0755 165.3408 167.7422 173.6742 173.8494 176.184 177.9579 179.7365 179.1505 175.9315 192.7862 187.3756 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 3 4 5 2 2 3 3 4 4 1 1 1 1 1 6 6 6 1 1 7 7 7 7 15 15 27 27 9 9 18 18 15 15 16 16 20 20 7 12 27 7 12 15 6 16 6 14 13 13 11 11 11 13 13 13 8 8 24 24 25 28 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 17 17 17 17 19 19 19 19 19 19 11 11 11 11 11 11 13 13 13 13 14 14 15 15 15 16 16 16 23 23 23 23 26 26 2 2 2 5 5 5 5 5 5 21 21 11 11 11 11 11 11 13 13 13 13 29 29 29 29 29 29 29 29 29 29 23 23 23 23 23 23 15 15 15 27 27 27 14 14 16 16 21 21 19 19 19 19 19 19 26 26 26 26 27 27 22 22 22 6 7 6 7 6 7 10 14 12 15 27 12 15 27 14 16 14 16 30 31 30 31 30 31 12 30 12 30 24 25 24 25 24 25 19 19 19 26 26 26 21 21 19 19 10 22 8 16 20 8 15 20 27 28 27 28 11 11 111.1227 -124.5503 -8.6571 39.2048 -97.2503 -82.192 141.3529 157.0044 20.5494 -145.0205 -17.9977 -101.745 142.949 35.0574 116.5894 1.2834 -106.6082 -29.0277 -137.1472 106.3917 -1.7278 142.9646 28.9902 -108.0298 137.9957 43.0856 -70.8888 -84.5276 153.818 28.9817 -92.6727 107.5719 -3.2331 8.0922 -102.7127 -121.6092 127.5859 -39.5484 -151.9337 57.7247 49.9437 163.8336 -55.5227 -26.6865 81.7723 36.306 -72.6389 154.8514 40.068 -47.8048 52.7014 -166.3668 52.1609 -49.4459 169.536 -0.0274 110.3471 -111.2124 -0.8379 35.8235 -85.7414 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 407 A 394 A 612 407 1093.6587286067 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= 1.78D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 50 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00082 0.00172 0.00254 0.00453 0.00459 0.00524 0.00622 0.00732 0.00841 0.00993 0.01100 0.01307 0.01365 0.01600 0.01874 0.01912 0.02210 0.02405 0.02500 0.02813 0.03309 0.03396 0.03680 0.03764 0.04018 0.04396 0.04685 0.04943 0.05284 0.05399 0.05553 0.05720 0.05944 0.06202 0.06537 0.06812 0.07137 0.07478 0.07712 0.07965 0.08031 0.08530 0.08989 0.09077 0.09323 0.10025 0.10117 0.10196 0.10886 0.11471 0.12047 0.12381 0.13119 0.14143 0.14998 0.16445 0.16776 0.17260 0.17613 0.18846 0.19611 0.25038 0.29234 0.35842 0.39003 0.42291 0.43224 0.45344 0.48362 0.48651 0.50422 0.50788 0.51457 0.51771 0.52403 0.52938 0.53685 0.54555 0.55181 0.55542 0.55719 0.55862 0.56187 0.58158 0.61329 2.39219 -5.86896777e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 2.65879 2.60276 2.67217 2.86501 3.38574 1.93721 1.92229 2.89458 2.93045 1.89564 3.09185 1.82450 1.81854 1.86760 1.84505 3.61030 3.22920 1.84009 1.84842 3.62377 3.59201 3.53756 1.82924 3.33669 1.81794 1.84214 1.83526 1.85858 3.38231 1.83927 1.82530 1.81612 1.85924 1.95411 1.92843 1.88524 1.93148 1.90307 1.85823 2.38163 2.07681 2.03621 1.87464 1.89074 1.86198 1.63755 1.94725 2.16798 1.91238 1.86560 1.82884 1.84670 2.64860 2.55393 2.73010 1.80269 2.06907 1.95223 1.74709 1.64970 1.87264 1.74013 2.18259 2.16032 2.24760 1.86571 1.68123 1.95267 1.87967 1.84158 1.74229 2.01027 1.80178 2.74303 2.22657 1.82456 1.86493 2.95313 3.02820 2.94575 2.77137 2.80519 3.04123 2.97530 3.10039 3.13131 3.11281 3.06209 3.05549 3.39718 3.25512 2.60882 -1.51288 0.51327 0.25130 -2.04173 -1.87604 2.11412 2.32275 0.02972 -3.07146 -0.77828 -1.68154 2.51529 0.56887 2.23989 0.15354 -1.79288 -0.43690 -2.36417 1.86392 -0.06336 2.71464 0.61368 -1.57164 2.61059 1.00123 -1.09973 -1.51593 2.40468 0.52890 -1.83368 1.86170 -0.11247 0.12184 -1.85232 -2.09787 2.21116 -0.78864 -2.85046 0.96361 0.66367 2.67526 -1.24251 -0.32357 1.61888 0.62994 -1.33827 2.73407 0.68053 -0.72800 0.95471 -2.81531 0.91068 -0.85332 2.90574 0.05343 1.92030 -1.96938 -0.10250 0.78467 -1.29170 -0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 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0.00160 0.00159 2.65878 2.60279 2.67220 2.86494 3.38543 1.93727 1.92230 2.89436 2.93056 1.89567 3.09173 1.82451 1.81854 1.86765 1.84506 3.61061 3.22898 1.84009 1.84842 3.62395 3.59217 3.53745 1.82922 3.33667 1.81795 1.84215 1.83526 1.85859 3.38210 1.83926 1.82531 1.81613 1.85926 1.95410 1.92845 1.88521 1.93147 1.90306 1.85827 2.38174 2.07670 2.03622 1.87464 1.89065 1.86179 1.63774 1.94710 2.16825 1.91234 1.86572 1.82890 1.84677 2.64841 2.55400 2.72990 1.80273 2.06893 1.95199 1.74706 1.64945 1.87258 1.74017 2.18271 2.16037 2.24738 1.86575 1.68145 1.95278 1.87955 1.84155 1.74232 2.01027 1.80178 2.74240 2.22679 1.82428 1.86485 2.95334 3.02808 2.94596 2.77131 2.80478 3.04124 2.97570 3.10055 3.13132 3.11283 3.06216 3.05578 3.39704 3.25512 2.60944 -1.51227 0.51393 0.25097 -2.04195 -1.87634 2.11393 2.32245 0.02954 -3.07154 -0.77862 -1.68176 2.51541 0.56903 2.23985 0.15384 -1.79254 -0.43694 -2.36439 1.86392 -0.06353 2.71436 0.61371 -1.57234 2.61020 1.00074 -1.09991 -1.51561 2.40494 0.52908 -1.83356 1.86161 -0.11254 0.12173 -1.85242 -2.09789 2.21114 -0.78903 -2.85055 0.96333 0.66212 2.67384 -1.24393 -0.32326 1.61933 0.62983 -1.33857 2.73394 0.68025 -0.72739 0.95506 -2.81467 0.91074 -0.85318 2.90556 0.05275 1.91966 -1.97015 -0.10324 0.78627 -1.29011 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000005 0.001200 0.000272 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.678788e-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 2 5 5 6 7 8 8 9 10 11 11 11 12 13 13 14 15 16 17 17 19 21 23 23 25 26 26 29 29 2 3 4 5 22 6 7 13 11 19 23 17 21 12 15 27 29 14 16 21 19 19 18 31 20 22 24 25 26 27 28 30 31 1.407 1.3773 1.4141 1.5161 1.7917 1.0251 1.0172 1.5317 1.5507 1.0031 1.6361 0.9655 0.9623 0.9883 0.9764 1.9105 1.7088 0.9737 0.9781 1.9176 1.9008 1.872 0.968 1.7657 0.962 0.9748 0.9712 0.9835 1.7898 0.9733 0.9659 0.961 0.9839 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 2 2 2 3 3 4 1 1 1 6 7 7 7 12 12 15 6 6 14 13 11 13 9 9 18 8 8 8 15 15 16 10 10 14 8 8 24 25 25 27 11 12 12 30 1 1 1 1 1 1 2 5 5 5 11 11 11 11 11 11 13 13 13 14 15 16 17 17 17 19 19 19 19 19 19 21 21 21 23 23 23 26 26 26 27 29 29 29 3 4 5 4 5 5 22 6 7 7 12 15 27 15 27 27 14 16 16 21 19 19 18 31 31 15 16 20 16 20 20 14 22 22 24 25 25 27 28 28 26 30 31 31 111.962 110.4911 108.0161 110.6659 109.0377 106.4685 136.4576 118.9922 116.666 107.4092 108.3312 106.6836 93.825 111.5693 124.2162 109.5715 106.891 104.785 105.8083 151.7534 146.3295 156.4232 103.2866 118.5491 111.8544 100.1009 94.5206 107.2943 99.702 125.0533 123.7772 128.7782 106.8976 96.3272 111.8796 107.6973 105.515 99.8258 115.18 103.2342 157.1642 127.573 104.5398 106.8529 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 5 5 19 11 2 23 17 5 5 19 11 2 23 6 7 8 12 22 25 31 6 7 8 12 22 25 13 11 23 29 21 26 29 13 11 23 29 21 26 15 16 1 3 13 2 5 15 16 1 3 13 2 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 169.202 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.5032 168.7791 158.7879 160.7254 174.2496 170.4724 177.6391 179.411 178.3507 175.4448 175.0667 194.6441 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 3 4 5 2 2 3 3 4 4 1 1 1 1 1 6 6 6 1 1 7 7 7 7 15 15 27 27 9 9 18 18 15 15 16 16 20 20 7 12 27 7 12 15 6 16 6 14 13 13 11 11 11 13 13 13 8 8 24 24 25 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 17 17 17 17 19 19 19 19 19 19 11 11 11 11 11 11 13 13 13 13 14 14 15 15 15 16 16 16 23 23 23 23 26 2 2 2 5 5 5 5 5 5 21 21 11 11 11 11 11 11 13 13 13 13 29 29 29 29 29 29 29 29 29 29 23 23 23 23 23 23 15 15 15 27 27 27 14 14 16 16 21 21 19 19 19 19 19 19 26 26 26 26 27 22 22 22 6 7 6 7 6 7 10 14 12 15 27 12 15 27 14 16 14 16 30 31 30 31 30 31 12 30 12 30 24 25 24 25 24 25 19 19 19 26 26 26 21 21 19 19 10 22 8 16 20 8 15 20 27 28 27 28 11 149.4742 -86.6816 29.4082 14.3983 -116.9824 -107.4893 121.1301 133.0837 1.703 -175.9819 -44.5923 -96.3452 144.1156 32.594 128.3365 8.7973 -102.7244 -25.0323 -135.4569 106.7946 -3.63 155.5373 35.1615 -90.0484 149.5758 57.366 -63.0098 -86.8562 137.7779 30.3038 -105.0621 106.6673 -6.4438 6.9807 -106.1303 -120.199 126.6899 -45.1858 -163.3194 55.2108 38.0258 153.281 -71.1908 -18.5391 92.755 36.0931 -76.6773 156.6509 38.9917 -41.7112 54.7009 -161.3052 52.178 -48.8916 166.4864 3.0611 110.0254 -112.8372 -5.8729 44.9581 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0345271524 0 0 0 0 0 0 0 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:.8228,-1.5553,.1721;-.3732,-2.2593,-.0431;1.6522,-2.2433,1.013;1.4212,-1.285,-1.0572;.5202,-.2095,.7966;-.21,-.1033,1.5135;.4695,.6078,.169;-2.5591,1.8353,.0352;3.6836,-.1706,.8301;-3.4634,-2.3007,1.0579;.3332,1.8466,-.6328;1.1977,2.3289,-.5182;-1.4062,.2739,2.3608;-2.094,-.3589,2.0951;-.39,2.3351,-.1915;-1.6892,1.1301,1.9861;3.7789,.2385,-.034;3.2341,-.3097,-.6095;-2.0107,2.4022,.6594;-2.5003,3.2129,.8094;-2.912,-1.5536,.8181;-2.0835,-1.9218,.4726;-3.245,.7722,-.9271;-3.3669,-.0476,-.4288;-2.5791,.5594,-1.6158;-1.0964,.2961,-2.5657;-.4722,.8996,-2.1357;-.6889,-.57,-2.4874;2.7404,2.7427,-.2037;3.2225,3.1963,-.8974;3.1906,1.8767,-.0832; 0.000000 1.404391 0.000000 1.366863 2.284232 0.000000 1.393640 2.279821 2.292881 0.000000 1.514192 2.388533 2.337546 2.324873 0.000000 2.230332 2.664200 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5.647573 3.972348 3.385534 4.005326 0.976562 1.546886 2.807401 0.000000 3.463997 4.845596 3.432016 2.987831 3.392605 4.292231 3.336198 6.536424 0.960789 7.751889 3.849411 3.356602 5.711514 6.275462 4.669102 5.897118 0.000000 2.824364 4.139421 2.978913 2.106752 3.058153 4.051130 3.015167 6.211097 1.514515 7.183419 3.614661 3.334257 5.540331 5.975468 4.505975 5.748819 0.963631 0.000000 4.891621 4.990459 5.926344 5.321673 3.639428 3.201481 3.100209 1.005778 6.250866 4.938238 2.733504 3.418460 2.791054 3.113172 1.831676 1.865908 6.219479 6.039227 0.000000 5.846820 5.932702 6.859602 6.252533 4.564751 4.091281 4.002012 1.581297 7.049074 5.602587 3.460540 4.027338 3.498845 3.817842 2.495146 2.525962 6.999089 6.877912 0.958916 0.000000 3.790279 2.772252 4.620116 4.729246 3.686118 3.144482 4.065412 3.496048 6.739069 0.959009 4.919132 5.809394 2.826158 1.930610 4.743558 3.172002 6.979030 6.431214 4.060261 4.784251 0.000000 2.944663 1.817949 3.788181 3.876688 3.133098 2.810731 3.606789 3.812336 6.037686 1.546069 4.611231 5.460436 2.974045 2.252841 4.629251 3.429302 6.268319 5.661000 4.328655 5.162626 0.970278 0.000000 4.813776 4.268385 6.069538 5.101224 4.255815 3.991775 3.876287 1.589607 7.209840 3.664837 3.747519 4.725204 3.800026 3.426126 3.336805 3.321936 7.100549 6.576469 2.587910 3.086597 2.926806 3.250612 0.000000 4.493058 3.742024 5.664849 4.985166 4.078910 3.706938 3.937569 2.100791 7.163032 2.701131 4.161713 5.146920 3.424855 2.843827 3.820327 3.167504 7.162427 6.608661 3.004124 3.593737 2.007410 2.443873 0.967116 0.000000 4.386515 3.909579 5.715707 4.440349 4.002125 3.980490 3.532966 2.086710 6.762911 4.013807 3.332366 4.312791 4.155796 3.853503 3.158138 3.753799 6.559735 5.963370 2.982530 3.595703 3.240259 3.280803 0.981255 1.548506 0.000000 3.821870 3.662936 5.177889 3.333794 3.764915 4.193481 3.166713 3.357624 5.882002 5.047450 2.860776 3.686119 4.936304 4.811210 3.208337 4.665378 5.493834 4.790344 3.958905 4.676585 4.262399 3.889113 2.743700 3.136797 1.780489 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0.000000 3.629920 4.170308 4.816501 2.835709 3.318720 3.768372 2.539686 3.136670 4.862547 5.540977 1.910491 2.598105 4.594234 4.702934 2.419287 4.281036 4.349767 3.735280 3.523519 4.261957 4.673975 4.421471 2.990511 3.485587 2.178398 0.973302 0.000000 3.117884 3.398359 4.314833 2.098824 3.457367 3.970917 3.058565 3.989234 4.821763 4.988355 3.127745 3.788903 4.913718 4.799932 3.714526 4.865627 4.411619 3.566182 4.556385 5.372077 4.248379 3.795726 3.279402 3.438468 2.368037 0.965907 1.520112 0.000000 4.698320 5.985700 4.965379 4.352268 3.933721 4.654313 3.213923 5.550670 3.312339 8.307078 2.652447 1.708819 5.780182 6.468859 3.285008 5.544472 2.737079 3.174850 5.125383 5.721269 7.362043 6.951583 6.361089 6.745299 5.873724 4.889452 3.979855 4.924405 0.000000 5.531977 6.831116 5.764576 5.035063 4.860926 5.597980 4.112352 6.254165 3.909216 9.166134 3.378946 2.417950 6.708136 7.383947 3.982816 6.425273 3.217619 3.685351 5.843377 6.365617 8.220532 7.810197 7.039000 7.493833 6.498760 5.388208 4.498310 5.465382 0.961048 0.000000 4.132356 5.493288 4.227730 3.763603 3.629727 4.487731 3.079177 5.865591 2.383130 8.106373 2.934648 2.175369 5.788137 6.424276 3.724632 5.709855 1.765701 2.308071 5.536633 6.240912 7.191371 6.665078 6.497495 6.770056 5.949026 4.837728 4.022414 4.679375 0.983870 1.562008 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:-.6875,-1.6524,-.0107;.5102,-2.3649,.1831;-1.6625,-2.4323,-.5921;-1.1451,-1.1113,1.213;-.3907,-.4741,-.9174;.4934,-.4566,-1.4361;-.5299,.4527,-.522;2.3675,2.0065,-.138;-3.56,-.9849,-.5745;3.8015,-2.1749,.1446;-.5978,1.9142,-.0081;-1.4834,2.2852,-.2423;1.8496,-.1659,-2.0859;2.5212,-.6382,-1.5625;.1236,2.4008,-.4509;2.0056,.7859,-1.9229;-3.677,-.2971,.0929;-3.0577,-.5563,.7903;1.9534,2.3937,-.9656;2.4638,3.174,-1.2025;3.1016,-1.5234,.0365;2.2595,-1.9793,.2187;2.8467,1.1245,1.154;3.0814,.2157,.9049;2.0772,1.0406,1.7608;.4307,.9781,2.4598;-.0623,1.4506,1.7662;.02,.1039,2.4665;-3.1571,2.3028,-.5865;-3.8217,2.9006,-.2335;-3.4602,1.3886,-.3855; 0.5522345 0.4000255 0.3128947 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= 407 407 407 407 407 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= 1.78D-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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 8.15844752e-01 9.77783960e-01 -4.68211896e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.000103948 0.000988966 0.001945405 -0.010468694 -0.000948632 0.000440442 0.005359865 -0.003112903 0.005096346 0.004788833 0.005270379 -0.006712367 -0.000817736 0.002363383 0.001224541 0.002798533 -0.001251962 -0.002363659 0.000161601 -0.003474211 0.000934447 -0.001139806 0.000511685 -0.000483431 0.000447673 -0.002254813 0.003564756 -0.002216848 -0.002726680 0.000515778 -0.000666193 0.000460716 -0.002214282 -0.001932918 0.000392541 -0.000337406 0.000501610 -0.000446254 0.001541136 -0.002518842 -0.001160917 -0.000289721 -0.000548238 0.001387326 0.000464637 -0.000832325 0.001824210 -0.000322379 0.000977426 0.003811044 0.000120253 -0.003418666 -0.004116206 -0.003437164 0.002350001 -0.000960642 0.001285313 -0.001480220 0.002918146 0.000764176 -0.000745218 0.005485661 0.000707478 0.004478778 -0.003103432 -0.002012656 -0.000859775 0.001596710 -0.000035296 -0.000644975 -0.003599475 0.001634120 0.000550516 -0.001120765 -0.001950213 -0.003430384 0.001241010 -0.000742858 0.003341115 0.002172346 0.001769474 0.002585230 -0.003780568 -0.000186077 -0.001254708 0.000748568 0.000878876 0.002417105 0.002342767 -0.001657290 0.002113313 -0.001458000 -0.000142381 0.010468694 0.002567060 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99291366607 -1012.99291538183 -0.000001715768 -1012.99291537555 0.000000006282 -1012.99291540387 -0.000000028313 -1012.99291540401 -0.000000000141 -1012.99291540403 -0.000000000028 -1012.99291540 6 1.009875513432e+03 -4.594890157638e+03 1.475341866371e+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) PT41572.100S Fri Sep 30 00:36:39 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 0.982690 -0.386943 -0.326592 -0.444633 -1.002491 0.562326 0.549449 0.417771 0.262590 0.321247 -0.856970 0.488199 -0.632357 0.326896 0.375253 0.358897 -0.521382 0.271089 -0.780116 0.318407 -0.666375 0.302257 -0.664178 0.339330 0.383613 -0.588813 0.325799 0.278310 -0.679297 0.278128 0.407897 -0.00000 -24.66584 -24.66506 -24.64893 -19.18053 -19.17000 -19.15428 -19.15288 -19.14968 -19.14449 -19.14080 -19.12628 -19.12599 -6.88280 -1.21953 -1.17977 -1.16992 -1.08306 -1.05969 -1.04778 -1.04359 -1.03735 -1.03165 -1.02283 -1.02057 -1.00715 -0.61247 -0.60073 -0.58916 -0.58330 -0.56685 -0.55682 -0.55309 -0.55192 -0.54583 -0.54432 -0.53119 -0.51961 -0.51414 -0.46557 -0.45105 -0.44717 -0.43879 -0.43252 -0.43009 -0.42346 -0.42006 -0.40803 -0.40590 -0.40185 -0.39012 -0.38801 -0.38246 -0.37388 -0.36319 -0.35738 -0.35255 -0.34647 -0.34073 -0.33598 -0.33122 -0.31743 -0.02085 -0.00203 0.01175 0.03058 0.03324 0.05384 0.05663 0.06929 0.07838 0.08464 0.09174 0.10813 0.11858 0.12069 0.12513 0.12765 0.12982 0.14134 0.14758 0.15023 0.15292 0.15644 0.16809 0.16969 0.17476 0.17577 0.18396 0.19278 0.19793 0.20136 0.20363 0.20811 0.21804 0.22052 0.22537 0.22690 0.23135 0.23506 0.23878 0.24043 0.24466 0.25012 0.25563 0.25988 0.26516 0.26982 0.27639 0.27683 0.28899 0.29556 0.29931 0.30337 0.31255 0.31499 0.32884 0.33634 0.34461 0.35265 0.35843 0.36279 0.37443 0.40104 0.40178 0.40972 0.41522 0.42636 0.43705 0.45803 0.46373 0.47280 0.48267 0.49330 0.50163 0.50463 0.50836 0.51411 0.52341 0.53627 0.53875 0.54696 0.55763 0.56587 0.57443 0.58750 0.59991 0.60620 0.60865 0.61108 0.62253 0.62820 0.64244 0.65632 0.67940 0.69549 0.70786 0.77947 0.90174 0.90880 0.92183 0.93182 0.94338 0.95405 0.96863 0.97184 0.97502 0.98799 0.99928 1.00341 1.01021 1.01366 1.02879 1.03298 1.03493 1.05610 1.05687 1.06706 1.07912 1.08477 1.09060 1.09408 1.11174 1.12989 1.14725 1.17175 1.20281 1.23031 1.24355 1.25563 1.27116 1.27817 1.28277 1.28735 1.29422 1.29885 1.31319 1.32767 1.34221 1.34365 1.34820 1.36211 1.36935 1.37289 1.38759 1.39786 1.40310 1.40592 1.41192 1.42292 1.42537 1.44340 1.44811 1.45744 1.46577 1.47432 1.48733 1.50211 1.51206 1.53712 1.54082 1.55045 1.56420 1.57337 1.58079 1.59209 1.59962 1.61855 1.63407 1.65628 1.66974 1.67655 1.71272 1.72104 1.73066 1.74516 1.76857 1.77867 1.78759 1.80495 1.81212 1.88309 1.91969 1.95222 2.00457 2.01393 2.01482 2.02173 2.04287 2.09873 2.11581 2.13590 2.14518 2.16287 2.18692 2.21259 2.23455 2.24846 2.26436 2.26937 2.30375 2.30826 2.32401 2.34084 2.36227 2.39205 2.39868 2.42588 2.46492 2.46765 2.50261 2.54886 2.60094 2.62005 2.63972 2.65624 2.66679 2.69233 2.70082 2.72166 2.75696 2.76497 2.78346 2.82122 2.87118 2.91950 3.04063 3.06032 3.08417 3.10099 3.10406 3.11289 3.11662 3.12550 3.13302 3.13389 3.14141 3.14597 3.15997 3.16670 3.19518 3.20783 3.22298 3.28544 3.28834 3.29051 3.29647 3.31154 3.32274 3.32967 3.33959 3.34888 3.46723 3.64077 3.66491 3.66991 3.68664 3.69606 3.70505 3.72970 3.75561 3.76852 3.76884 3.78591 3.80007 3.80767 3.82105 3.82991 3.87209 3.87560 3.88054 3.88426 3.89364 3.90305 3.91345 3.92352 3.94119 3.95133 3.96486 3.97756 4.08325 4.23321 4.24865 4.36753 4.64036 4.65633 4.95518 4.96498 4.98643 5.00043 5.01106 5.02102 5.03812 5.06327 5.10657 5.34727 5.36443 5.38819 5.39560 5.40221 5.43391 5.43699 5.45771 5.56402 5.58744 5.62753 5.63277 5.64430 5.64830 5.65777 5.67447 5.71283 5.75060 6.31945 6.33227 6.38534 6.39568 6.41786 6.44680 6.49799 6.58538 6.66979 14.55302 49.86022 49.86958 49.88647 49.89240 49.89511 49.91202 49.92569 49.94554 49.96622 66.82208 66.83482 66.84792 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 1.065028 -0.412028 -0.341680 -0.498368 -0.970417 0.566331 0.528566 0.400963 0.272127 0.324891 -0.829606 0.464567 -0.630889 0.327510 0.369130 0.352539 -0.533717 0.275376 -0.753246 0.317646 -0.669578 0.304218 -0.678243 0.350185 0.377860 -0.588014 0.322686 0.284408 -0.680995 0.289160 0.393591 -0.00000 8.59130006e-01 8.82353029e-01 -4.06191506e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1837 2.2427 -1.0324 3.2961 -69.0272 -73.4393 -92.5737 -11.9393 -5.0741 -6.9366 9.3195 4.9074 -14.2269 -11.9393 -5.0741 -6.9366 25.2009 47.5019 -1.5284 24.2600 -4.8643 -11.6612 -11.0287 -13.2957 -8.5217 -25.5335 -2042.1337 -1226.1085 -796.3395 -241.6098 -38.0226 -70.9570 -52.7370 -4.6806 -51.4015 -378.3036 -517.6483 -358.1997 -27.8345 -54.9758 14.6696 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.9929154 6.987E-9 8.97E-6 3.9447072,6.5088653,-10.4535724,7.7559727,-7.8996003,-0.2482561 C01 [X(B1F3H18O9)] -0.9052309 0.8809809 0.293381 -0.000023855 0.000015923 -0.000012067 -0.000009405 0.000006097 0.000004591 0.000014492 -0.000010091 0.000010546 0.000000205 -0.000000701 0.000004278 0.000023434 -0.000000468 -0.000014104 -0.000017747 -0.000002699 0.000011396 -0.000003450 -0.000001675 0.000006125 -0.000007096 -0.000012278 -0.000001671 0.000003189 0.000008557 0.000004461 -0.000001043 0.000000469 0.000004889 -0.000007848 -0.000018936 -0.000020876 0.000009743 0.000007321 0.000003002 0.000012213 -0.000007171 -0.000011388 -0.000011951 -0.000004348 0.000003164 0.000011129 0.000004472 0.000016400 -0.000000145 -0.000003130 -0.000000054 -0.000000449 -0.000016101 -0.000003035 0.000002077 0.000010084 -0.000006685 0.000006404 0.000010964 -0.000004829 -0.000003902 -0.000002899 0.000003539 0.000002557 0.000005261 -0.000002654 0.000012415 -0.000007040 -0.000006647 -0.000001571 0.000006279 0.000003779 0.000001139 -0.000002808 -0.000001161 -0.000001615 0.000001667 0.000000592 0.000006952 -0.000013817 0.000013919 -0.000005470 0.000023331 -0.000011686 -0.000000840 0.000001230 -0.000000403 0.000001303 0.000007828 0.000008206 -0.000001109 -0.000000653 -0.000002312 -0.000009753 -0.000004669 0.000000684 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:.8199,-1.4701,.3569;-.3063,-2.3041,.4822;1.9273,-2.0032,.9786;1.0913,-1.2061,-1.0055;.4886,-.1357,.9957;-.3358,-.0656,1.6009;.4858,.6759,.3824;-2.5873,1.8473,.0085;3.6445,-.4527,.3932;-3.5784,-2.381,.88;.3424,1.9698,-.4602;1.2013,2.4578,-.429;-1.6439,.2618,2.3275;-2.309,-.3768,2.0143;-.3798,2.4883,-.0568;-1.9182,1.1296,1.969;3.6186,.06,-.4244;2.9647,-.4103,-.9613;-2.1373,2.4562,.6666;-2.7034,3.2261,.7773;-2.9463,-1.6676,.7474;-2.082,-2.0834,.5737;-3.0943,.6423,-.9753;-3.2025,-.1952,-.4956;-2.3847,.4772,-1.636;-.8193,.3824,-2.4986;-.314,1.0476,-1.9992;-.3186,-.4307,-2.3532;2.8891,2.6955,-.3068;3.446,3.2423,-.8675;3.2684,1.7879,-.3263; Gaussian 16 GINC-CIBELES2-121 LAMSABHI Optimization 9Agua-BF3 CONF58 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:.8199,-1.4701,.3569;-.3063,-2.3041,.4822;1.9273,-2.0032,.9786;1.0913,-1.2061,-1.0055;.4886,-.1357,.9957;-.3358,-.0656,1.6009;.4858,.6759,.3824;-2.5873,1.8473,.0085;3.6445,-.4527,.3932;-3.5784,-2.381,.88;.3424,1.9698,-.4602;1.2013,2.4578,-.429;-1.6439,.2618,2.3275;-2.309,-.3768,2.0143;-.3798,2.4883,-.0568;-1.9182,1.1296,1.969;3.6186,.06,-.4244;2.9647,-.4103,-.9613;-2.1373,2.4562,.6665;-2.7034,3.2261,.7773;-2.9463,-1.6676,.7474;-2.082,-2.0834,.5737;-3.0943,.6423,-.9753;-3.2025,-.1952,-.4956;-2.3847,.4772,-1.636;-.8193,.3824,-2.4986;-.314,1.0476,-1.9992;-.3186,-.4307,-2.3532;2.8891,2.6955,-.3068;3.446,3.2423,-.8675;3.2684,1.7879,-.3263; Optimization 9Agua-BF3 CONF58 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/CONF58/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 2 5 5 6 7 8 8 9 10 11 11 11 12 13 13 14 15 16 17 17 19 21 23 23 25 26 26 29 29 2 3 4 5 22 6 7 13 11 19 23 17 21 12 15 27 29 14 16 21 19 19 18 31 20 22 24 25 26 27 28 30 31 1.407 1.3773 1.4141 1.5161 1.7917 1.0251 1.0172 1.5317 1.5507 1.0031 1.6361 0.9655 0.9623 0.9883 0.9764 1.9105 1.7088 0.9737 0.9781 1.9176 1.9008 1.872 0.968 1.7657 0.962 0.9748 0.9712 0.9835 1.7898 0.9733 0.9659 0.961 0.9839 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 2 2 2 3 3 4 1 1 1 6 7 7 7 12 12 15 6 6 14 13 11 13 9 9 18 8 8 8 15 15 16 10 10 14 8 8 24 25 25 27 11 12 12 30 1 1 1 1 1 1 2 5 5 5 11 11 11 11 11 11 13 13 13 14 15 16 17 17 17 19 19 19 19 19 19 21 21 21 23 23 23 26 26 26 27 29 29 29 3 4 5 4 5 5 22 6 7 7 12 15 27 15 27 27 14 16 16 21 19 19 18 31 31 15 16 20 16 20 20 14 22 22 24 25 25 27 28 28 26 30 31 31 111.962 110.4911 108.0161 110.6659 109.0377 106.4685 136.4576 118.9922 116.666 107.4092 108.3312 106.6836 93.825 111.5693 124.2162 109.5715 106.891 104.785 105.8083 151.7534 146.3295 156.4232 103.2866 118.5491 111.8544 100.1009 94.5206 107.2943 99.702 125.0533 123.7772 128.7782 106.8976 96.3272 111.8796 107.6973 105.515 99.8258 115.18 103.2342 157.1642 127.573 104.5398 106.8529 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 5 5 19 11 2 23 17 5 5 19 11 2 23 17 6 7 8 12 22 25 31 6 7 8 12 22 25 31 13 11 23 29 21 26 29 13 11 23 29 21 26 29 15 16 1 3 13 2 5 15 16 1 3 13 2 5 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 169.202 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.5032 168.7791 158.7879 160.7254 174.2496 170.4724 177.6391 179.411 178.3507 175.4448 175.0667 194.6441 186.5047 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 3 4 5 2 2 3 3 4 4 1 1 1 1 1 6 6 6 1 1 7 7 7 7 15 15 27 27 9 9 18 18 15 15 16 16 20 20 7 12 27 7 12 15 6 16 6 14 13 13 11 11 11 13 13 13 8 8 24 24 25 28 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 17 17 17 17 19 19 19 19 19 19 11 11 11 11 11 11 13 13 13 13 14 14 15 15 15 16 16 16 23 23 23 23 26 26 2 2 2 5 5 5 5 5 5 21 21 11 11 11 11 11 11 13 13 13 13 29 29 29 29 29 29 29 29 29 29 23 23 23 23 23 23 15 15 15 27 27 27 14 14 16 16 21 21 19 19 19 19 19 19 26 26 26 26 27 27 22 22 22 6 7 6 7 6 7 10 14 12 15 27 12 15 27 14 16 14 16 30 31 30 31 30 31 12 30 12 30 24 25 24 25 24 25 19 19 19 26 26 26 21 21 19 19 10 22 8 16 20 8 15 20 27 28 27 28 11 11 149.4742 -86.6816 29.4082 14.3983 -116.9824 -107.4893 121.1301 133.0837 1.703 -175.9819 -44.5923 -96.3452 144.1156 32.594 128.3365 8.7973 -102.7244 -25.0323 -135.4569 106.7946 -3.63 155.5373 35.1615 -90.0484 149.5758 57.366 -63.0098 -86.8562 137.7779 30.3038 -105.0621 106.6673 -6.4438 6.9807 -106.1303 -120.199 126.6899 -45.1858 -163.3194 55.2108 38.0258 153.281 -71.1908 -18.5391 92.755 36.0931 -76.6773 156.6509 38.9917 -41.7112 54.7009 -161.3052 52.178 -48.8916 166.4864 3.0611 110.0254 -112.8372 -5.8729 44.9581 -74.0091 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00044 0.00049 0.00067 0.00085 0.00148 0.00169 0.00200 0.00295 0.00318 0.00360 0.00406 0.00501 0.00540 0.00572 0.00619 0.00660 0.00812 0.00886 0.00954 0.01045 0.01067 0.01158 0.01242 0.01284 0.01377 0.01439 0.01491 0.01610 0.01655 0.01736 0.01823 0.01872 0.01905 0.02050 0.02105 0.02188 0.02375 0.02516 0.02582 0.02784 0.02809 0.02985 0.03136 0.03196 0.03741 0.03922 0.04101 0.04726 0.05269 0.05856 0.06015 0.06392 0.06891 0.07236 0.07901 0.08248 0.08962 0.09805 0.09951 0.12079 0.12802 0.14425 0.16719 0.23808 0.26771 0.28530 0.30419 0.32648 0.39310 0.40304 0.42472 0.44111 0.44235 0.46567 0.46782 0.47477 0.48698 0.48838 0.49190 0.50671 0.51492 0.52633 0.52902 0.54007 0.54075 0.54340 0.94884 Angle between quadratic step and forces= 74.21 degrees. 1 2 3 0.00075976 0.00000251 0.00000000 0.00000399 0.00000061 0.00000061 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 2.65879 2.60276 2.67217 2.86501 3.38574 1.93721 1.92229 2.89458 2.93045 1.89564 3.09185 1.82450 1.81854 1.86760 1.84505 3.61030 3.22920 1.84009 1.84842 3.62377 3.59201 3.53756 1.82924 3.33669 1.81794 1.84214 1.83526 1.85858 3.38231 1.83927 1.82530 1.81612 1.85924 1.95411 1.92843 1.88524 1.93148 1.90307 1.85823 2.38163 2.07681 2.03621 1.87464 1.89074 1.86198 1.63755 1.94725 2.16798 1.91238 1.86560 1.82884 1.84670 2.64860 2.55393 2.73010 1.80269 2.06907 1.95223 1.74709 1.64970 1.87264 1.74013 2.18259 2.16032 2.24760 1.86571 1.68123 1.95267 1.87967 1.84158 1.74229 2.01027 1.80178 2.74303 2.22657 1.82456 1.86493 2.95313 3.02820 2.94575 2.77137 2.80519 3.04123 2.97530 3.10039 3.13131 3.11281 3.06209 3.05549 3.39718 3.25512 2.60882 -1.51288 0.51327 0.25130 -2.04173 -1.87604 2.11412 2.32275 0.02972 -3.07146 -0.77828 -1.68154 2.51529 0.56887 2.23989 0.15354 -1.79288 -0.43690 -2.36417 1.86392 -0.06336 2.71464 0.61368 -1.57164 2.61059 1.00123 -1.09973 -1.51593 2.40468 0.52890 -1.83368 1.86170 -0.11247 0.12184 -1.85232 -2.09787 2.21116 -0.78864 -2.85046 0.96361 0.66367 2.67526 -1.24251 -0.32357 1.61888 0.62994 -1.33827 2.73407 0.68053 -0.72800 0.95471 -2.81531 0.91068 -0.85332 2.90574 0.05343 1.92030 -1.96938 -0.10250 0.78467 -1.29170 -0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 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 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -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 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 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 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00012 -0.00002 -0.00015 -0.00055 0.00024 -0.00005 -0.00089 0.00034 0.00004 -0.00019 0.00002 0.00000 0.00005 -0.00002 0.00085 -0.00013 0.00004 0.00002 -0.00070 0.00083 -0.00024 -0.00003 -0.00000 0.00000 0.00003 -0.00000 0.00001 -0.00009 -0.00003 0.00003 0.00001 0.00002 -0.00007 0.00001 -0.00001 -0.00001 -0.00000 0.00010 0.00044 -0.00031 0.00006 0.00006 -0.00055 -0.00049 0.00034 -0.00023 0.00076 0.00001 0.00030 -0.00009 0.00006 0.00012 -0.00041 -0.00005 0.00003 -0.00059 -0.00008 0.00046 -0.00042 -0.00005 0.00005 0.00032 -0.00039 -0.00062 0.00005 0.00002 0.00024 -0.00026 -0.00002 0.00028 -0.00013 0.00000 -0.00178 -0.00043 -0.00026 -0.00008 0.00033 0.00004 0.00023 0.00010 -0.00050 0.00011 0.00059 -0.00001 -0.00036 0.00007 0.00014 0.00008 -0.00003 -0.00009 0.00033 0.00027 0.00039 -0.00025 -0.00005 -0.00015 0.00005 -0.00019 0.00001 0.00074 -0.00012 -0.00044 0.00043 0.00038 -0.00024 0.00064 0.00058 -0.00005 -0.00020 -0.00005 -0.00021 -0.00028 0.00040 -0.00149 -0.00082 -0.00054 0.00013 0.00055 0.00127 0.00025 0.00097 0.00010 0.00010 0.00008 0.00008 0.00075 0.00075 -0.00116 -0.00007 -0.00098 -0.00508 -0.00521 -0.00468 0.00019 0.00024 -0.00035 -0.00066 -0.00033 -0.00008 0.00163 0.00130 0.00109 0.00052 0.00013 -0.00001 -0.00205 -0.00193 -0.00224 -0.00212 0.00505 0.00509 0.00002 0.00012 -0.00002 -0.00015 -0.00055 0.00024 -0.00005 -0.00089 0.00034 0.00004 -0.00019 0.00002 0.00000 0.00005 -0.00002 0.00085 -0.00013 0.00004 0.00001 -0.00070 0.00083 -0.00024 -0.00003 -0.00000 0.00000 0.00003 -0.00000 0.00001 -0.00009 -0.00003 0.00003 0.00001 0.00002 -0.00007 0.00001 -0.00001 -0.00001 -0.00000 0.00010 0.00044 -0.00031 0.00006 0.00006 -0.00055 -0.00049 0.00034 -0.00023 0.00076 0.00001 0.00030 -0.00009 0.00006 0.00012 -0.00041 -0.00005 0.00003 -0.00059 -0.00008 0.00046 -0.00042 -0.00005 0.00005 0.00032 -0.00039 -0.00062 0.00005 0.00002 0.00024 -0.00026 -0.00002 0.00028 -0.00013 0.00000 -0.00178 -0.00043 -0.00026 -0.00008 0.00033 0.00004 0.00023 0.00010 -0.00050 0.00011 0.00059 -0.00001 -0.00037 0.00007 0.00014 0.00008 -0.00003 -0.00009 0.00033 0.00027 0.00039 -0.00025 -0.00005 -0.00015 0.00005 -0.00019 0.00001 0.00074 -0.00012 -0.00044 0.00043 0.00038 -0.00024 0.00063 0.00058 -0.00005 -0.00020 -0.00005 -0.00021 -0.00028 0.00039 -0.00149 -0.00082 -0.00054 0.00013 0.00055 0.00127 0.00025 0.00097 0.00010 0.00010 0.00008 0.00008 0.00075 0.00075 -0.00116 -0.00007 -0.00098 -0.00508 -0.00521 -0.00468 0.00019 0.00024 -0.00035 -0.00066 -0.00033 -0.00008 0.00163 0.00130 0.00109 0.00052 0.00013 -0.00001 -0.00205 -0.00193 -0.00224 -0.00212 0.00504 0.00509 2.65881 2.60287 2.67215 2.86487 3.38519 1.93744 1.92225 2.89369 2.93079 1.89568 3.09165 1.82452 1.81854 1.86765 1.84503 3.61116 3.22907 1.84013 1.84843 3.62307 3.59284 3.53733 1.82921 3.33669 1.81794 1.84217 1.83525 1.85859 3.38221 1.83925 1.82533 1.81613 1.85927 1.95403 1.92844 1.88523 1.93147 1.90306 1.85833 2.38208 2.07650 2.03626 1.87470 1.89019 1.86149 1.63789 1.94703 2.16874 1.91239 1.86590 1.82875 1.84676 2.64871 2.55352 2.73005 1.80272 2.06848 1.95215 1.74755 1.64928 1.87259 1.74017 2.18291 2.15993 2.24699 1.86577 1.68124 1.95291 1.87941 1.84157 1.74257 2.01014 1.80178 2.74125 2.22614 1.82430 1.86485 2.95346 3.02824 2.94598 2.77148 2.80468 3.04134 2.97589 3.10037 3.13095 3.11288 3.06223 3.05557 3.39715 3.25503 2.60915 -1.51261 0.51366 0.25105 -2.04178 -1.87619 2.11417 2.32256 0.02973 -3.07072 -0.77841 -1.68198 2.51573 0.56926 2.23965 0.15418 -1.79229 -0.43694 -2.36437 1.86387 -0.06356 2.71436 0.61408 -1.57313 2.60977 1.00068 -1.09960 -1.51538 2.40595 0.52916 -1.83271 1.86179 -0.11237 0.12192 -1.85224 -2.09712 2.21190 -0.78980 -2.85053 0.96263 0.65860 2.67004 -1.24720 -0.32337 1.61912 0.62960 -1.33893 2.73374 0.68045 -0.72636 0.95601 -2.81422 0.91120 -0.85319 2.90573 0.05138 1.91837 -1.97162 -0.10462 0.78971 -1.28662 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000005 0.003066 0.000761 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.951630e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1096.7145329468 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) -0.0346705148 0.000000 1.406970 0.000000 1.377319 2.307824 0.000000 1.414052 2.317762 2.295918 0.000000 1.516100 2.365924 2.357507 2.348108 0.000000 2.203646 2.502686 3.043597 3.182854 1.025127 0.000000 2.172002 3.085066 3.100133 2.415440 1.017233 1.646100 0.000000 4.768276 4.760444 6.012485 4.887063 3.790562 3.356227 3.310076 0.000000 3.002458 4.363998 2.386537 3.007176 3.228477 4.177469 3.354225 6.653865 0.000000 4.522005 3.297084 5.519527 5.171214 4.647081 4.049092 5.109819 4.429534 7.491699 0.000000 3.567753 4.424380 4.512972 3.308199 2.563982 2.975035 1.550729 2.969559 4.183345 6.008234 0.000000 4.023902 5.077272 4.733837 3.710554 3.043654 3.584778 2.084586 3.862358 3.887964 6.926265 0.988292 0.000000 3.599071 3.431943 4.438853 4.554630 2.545470 1.531745 2.913913 2.963411 5.676199 3.580734 3.825464 4.529473 0.000000 3.705731 3.173756 4.654473 4.622615 2.987013 2.039883 3.403283 3.007903 6.170701 2.629618 4.319682 5.130956 0.973733 0.000000 4.156939 4.823205 5.154530 4.088109 2.957610 3.045058 2.056056 2.299605 5.004748 5.900767 0.976357 1.624641 3.498631 4.027412 0.000000 4.105426 4.074171 5.057960 4.833173 2.888053 2.016852 2.915923 2.192410 5.994159 4.033152 3.423076 4.152818 0.978140 1.556870 2.883882 0.000000 3.283986 4.670756 3.014313 2.885845 3.442668 4.444694 3.293085 6.472686 0.965484 7.710849 3.792333 3.404808 5.942066 6.424535 4.692489 6.126057 0.000000 2.731486 4.045930 2.716057 2.035919 3.167984 4.192494 3.021553 6.071424 1.516160 7.077165 3.576591 3.408611 5.701502 6.055323 4.517282 5.899167 0.967991 0.000000 4.925170 5.103623 6.041940 5.160581 3.704281 3.236923 3.182984 1.003131 6.478105 5.051812 2.766843 3.513792 2.795993 3.141911 1.900812 1.871996 6.329514 6.074296 0.000000 5.886025 6.034590 6.987843 6.100970 4.640940 4.137499 4.102568 1.582880 7.346905 5.675902 3.519501 4.158396 3.508966 3.829691 2.576633 2.536199 7.171904 6.955086 0.962015 0.000000 3.791598 2.728608 4.890657 4.425836 3.769234 3.179548 4.171913 3.609641 6.711222 0.962331 5.050247 5.967040 2.813397 1.917618 4.950284 3.220754 6.888864 6.280194 4.203144 4.899782 0.000000 2.973900 1.791656 4.030469 3.651439 3.252636 2.859356 3.774123 4.003225 5.956868 1.556180 4.834817 5.692802 2.961036 2.244895 4.918929 3.506720 6.171487 5.533930 4.540911 5.349652 0.974820 0.000000 4.643092 4.310249 6.002759 4.575616 4.162597 3.840173 3.829085 1.636135 6.963001 3.580073 3.720073 4.695392 3.627213 3.254659 3.408783 3.207735 6.760604 6.149757 2.627101 3.146476 2.885329 3.294497 0.000000 4.304904 3.713682 5.635361 4.440529 3.981423 3.553849 3.890183 2.191897 6.909257 2.609880 4.153936 5.141619 3.256950 2.670364 3.919345 3.078746 6.826262 6.188493 3.084633 3.684351 1.943875 2.442218 0.971177 0.000000 4.246630 4.067223 5.619853 3.913253 3.944312 3.869136 3.514773 2.150019 6.429181 3.990606 3.323840 4.270727 4.037895 3.749648 3.249307 3.693159 6.138581 5.464362 3.046195 3.671754 3.255221 3.395804 0.983517 1.556113 0.000000 3.777946 4.045390 5.032511 2.898755 3.766831 4.152127 3.176414 3.399606 5.383853 5.163710 2.832803 3.559975 4.897505 4.812644 3.254295 4.661031 4.909314 4.160573 4.006987 4.729462 4.388985 4.136832 2.750190 3.166252 1.789840 0.000000 3.629920 4.170308 4.816501 2.835709 3.318720 3.768372 2.539686 3.136670 4.862547 5.540977 1.910491 2.598105 4.594234 4.702934 2.419287 4.281036 4.349767 3.735280 3.523519 4.261957 4.673975 4.421471 2.990511 3.485587 2.178398 0.973302 0.000000 3.117884 3.398359 4.314833 2.098824 3.457367 3.970917 3.058565 3.989234 4.821763 4.988355 3.127745 3.788903 4.913718 4.799932 3.714526 4.865627 4.411619 3.566182 4.556385 5.372077 4.248379 3.795726 3.279402 3.438468 2.368037 0.965907 1.520112 0.000000 4.698320 5.985700 4.965379 4.352268 3.933721 4.654313 3.213923 5.550670 3.312339 8.307078 2.652447 1.708819 5.780182 6.468859 3.285008 5.544472 2.737079 3.174850 5.125383 5.721269 7.362043 6.951583 6.361089 6.745299 5.873724 4.889452 3.979855 4.924405 0.000000 5.531977 6.831116 5.764576 5.035063 4.860926 5.597980 4.112352 6.254165 3.909216 9.166134 3.378946 2.417950 6.708136 7.383947 3.982816 6.425273 3.217619 3.685351 5.843377 6.365617 8.220532 7.810197 7.039000 7.493833 6.498760 5.388208 4.498310 5.465382 0.961048 0.000000 4.132356 5.493288 4.227730 3.763603 3.629727 4.487731 3.079177 5.865591 2.383130 8.106373 2.934648 2.175369 5.788137 6.424276 3.724632 5.709855 1.765701 2.308071 5.536633 6.240912 7.191371 6.665078 6.497495 6.770056 5.949026 4.837728 4.022414 4.679375 0.983870 1.562008 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:-.6875,-1.6524,-.0107;.5102,-2.3649,.1831;-1.6625,-2.4323,-.5921;-1.1451,-1.1113,1.213;-.3907,-.4741,-.9174;.4934,-.4566,-1.4361;-.5299,.4527,-.522;2.3675,2.0065,-.138;-3.56,-.9849,-.5745;3.8015,-2.1749,.1446;-.5978,1.9142,-.0081;-1.4834,2.2852,-.2423;1.8496,-.1659,-2.0859;2.5212,-.6382,-1.5625;.1236,2.4008,-.4509;2.0056,.7859,-1.9229;-3.677,-.2971,.0929;-3.0577,-.5563,.7903;1.9534,2.3937,-.9656;2.4638,3.174,-1.2025;3.1016,-1.5234,.0365;2.2595,-1.9793,.2187;2.8467,1.1245,1.154;3.0814,.2157,.9049;2.0772,1.0406,1.7608;.4307,.9781,2.4598;-.0623,1.4506,1.7662;.02,.1039,2.4665;-3.1571,2.3028,-.5865;-3.8217,2.9006,-.2335;-3.4602,1.3886,-.3855; 0.5522345 0.4000255 0.3128947 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= 1.78D-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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99291540406 -1012.99291540 1 1.009875516342e+03 -4.594890167976e+03 1.475341873799e+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= 850000000 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 81.95% 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= 4.47D+01 1.18D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 2.84D+00 2.18D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 3.05D-02 2.03D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 9.71D-05 1.05D-03. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 1.56D-07 3.50D-05. 66 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 1.47D-10 8.14D-07. 6 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 1.22D-13 3.01D-08. 2 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 1.31D-16 1.92D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 539 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.509 -2.022 94.759 -1.260 -1.240 83.478 113.166 -2.116 113.235 -1.252 -1.150 102.891 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10305.800S Fri Sep 30 00:58:08 2022 -24.66584 -24.66506 -24.64893 -19.18053 -19.17000 -19.15428 -19.15288 -19.14968 -19.14449 -19.14080 -19.12628 -19.12599 -6.88280 -1.21953 -1.17977 -1.16992 -1.08306 -1.05969 -1.04778 -1.04359 -1.03735 -1.03165 -1.02283 -1.02057 -1.00715 -0.61247 -0.60073 -0.58916 -0.58330 -0.56685 -0.55682 -0.55309 -0.55192 -0.54583 -0.54432 -0.53119 -0.51961 -0.51414 -0.46557 -0.45105 -0.44717 -0.43879 -0.43252 -0.43009 -0.42346 -0.42006 -0.40803 -0.40590 -0.40185 -0.39012 -0.38801 -0.38246 -0.37388 -0.36319 -0.35738 -0.35255 -0.34647 -0.34073 -0.33598 -0.33122 -0.31743 -0.02085 -0.00203 0.01175 0.03058 0.03324 0.05384 0.05663 0.06929 0.07838 0.08464 0.09174 0.10813 0.11858 0.12069 0.12513 0.12765 0.12982 0.14134 0.14758 0.15023 0.15292 0.15644 0.16809 0.16969 0.17476 0.17577 0.18396 0.19278 0.19793 0.20136 0.20363 0.20811 0.21804 0.22052 0.22537 0.22690 0.23135 0.23506 0.23878 0.24043 0.24466 0.25012 0.25563 0.25988 0.26516 0.26982 0.27639 0.27683 0.28899 0.29556 0.29931 0.30337 0.31255 0.31499 0.32884 0.33634 0.34461 0.35265 0.35843 0.36279 0.37443 0.40104 0.40178 0.40972 0.41522 0.42636 0.43705 0.45803 0.46373 0.47280 0.48267 0.49330 0.50163 0.50463 0.50836 0.51411 0.52341 0.53627 0.53875 0.54696 0.55763 0.56587 0.57443 0.58750 0.59991 0.60620 0.60865 0.61108 0.62253 0.62820 0.64244 0.65632 0.67940 0.69549 0.70786 0.77947 0.90174 0.90880 0.92183 0.93181 0.94338 0.95405 0.96863 0.97184 0.97502 0.98799 0.99928 1.00341 1.01021 1.01366 1.02879 1.03298 1.03493 1.05610 1.05687 1.06706 1.07912 1.08477 1.09060 1.09408 1.11174 1.12989 1.14725 1.17175 1.20281 1.23031 1.24355 1.25563 1.27116 1.27817 1.28277 1.28735 1.29422 1.29885 1.31319 1.32767 1.34221 1.34365 1.34820 1.36211 1.36935 1.37289 1.38759 1.39786 1.40310 1.40592 1.41192 1.42292 1.42537 1.44340 1.44811 1.45744 1.46577 1.47432 1.48733 1.50211 1.51206 1.53712 1.54082 1.55045 1.56420 1.57337 1.58079 1.59209 1.59962 1.61855 1.63407 1.65628 1.66974 1.67655 1.71272 1.72104 1.73066 1.74516 1.76857 1.77867 1.78759 1.80495 1.81212 1.88309 1.91969 1.95222 2.00457 2.01393 2.01482 2.02173 2.04287 2.09873 2.11581 2.13590 2.14518 2.16287 2.18692 2.21259 2.23455 2.24846 2.26436 2.26937 2.30375 2.30826 2.32401 2.34084 2.36227 2.39205 2.39868 2.42588 2.46492 2.46765 2.50261 2.54886 2.60094 2.62005 2.63972 2.65624 2.66679 2.69233 2.70082 2.72166 2.75696 2.76497 2.78346 2.82122 2.87118 2.91950 3.04063 3.06032 3.08417 3.10099 3.10406 3.11289 3.11662 3.12550 3.13302 3.13389 3.14141 3.14597 3.15997 3.16670 3.19518 3.20783 3.22298 3.28544 3.28834 3.29051 3.29647 3.31154 3.32274 3.32967 3.33959 3.34888 3.46723 3.64077 3.66491 3.66991 3.68664 3.69606 3.70505 3.72970 3.75561 3.76852 3.76884 3.78591 3.80007 3.80767 3.82105 3.82991 3.87209 3.87560 3.88054 3.88426 3.89364 3.90305 3.91345 3.92352 3.94119 3.95133 3.96486 3.97756 4.08325 4.23321 4.24865 4.36753 4.64036 4.65633 4.95518 4.96498 4.98643 5.00043 5.01106 5.02102 5.03812 5.06327 5.10657 5.34727 5.36443 5.38819 5.39560 5.40221 5.43391 5.43699 5.45771 5.56402 5.58744 5.62753 5.63277 5.64430 5.64830 5.65777 5.67447 5.71283 5.75060 6.31945 6.33227 6.38534 6.39568 6.41786 6.44680 6.49799 6.58538 6.66979 14.55302 49.86022 49.86958 49.88647 49.89240 49.89511 49.91202 49.92569 49.94554 49.96622 66.82208 66.83482 66.84792 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 1.065028 -0.412028 -0.341680 -0.498368 -0.970417 0.566331 0.528566 0.400963 0.272127 0.324891 -0.829606 0.464567 -0.630889 0.327510 0.369130 0.352539 -0.533717 0.275376 -0.753247 0.317646 -0.669578 0.304218 -0.678243 0.350185 0.377860 -0.588014 0.322686 0.284408 -0.680995 0.289160 0.393591 -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 1.065028 -0.412028 -0.341680 -0.498368 0.124481 0.004091 0.049159 0.013786 -0.034638 -0.040469 0.049802 0.019080 0.001756 0.00000 8.59130294e-01 8.82353479e-01 -4.06191456e-01 1.00508617e+02 -2.02167179e+00 9.47587663e+01 -1.26005344e+00 -1.23960768e+00 8.34775429e+01 -2.9994 -1.6544 0.0012 0.0013 0.0016 5.0445 27.1515 35.1903 55.7998 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 27.1384 35.1861 55.7985 62.4959 63.5847 76.0961 78.4868 91.9155 101.4246 109.3446 120.0046 139.5456 156.9090 162.3667 188.3786 196.8499 214.5253 222.2446 229.5127 237.0990 243.9207 252.8265 264.5011 279.3551 297.9650 302.2980 322.1510 344.8117 346.6758 367.3095 379.3400 388.6278 398.5972 472.9868 478.8928 493.6637 510.5755 513.7395 525.4417 557.8525 571.6283 597.9815 633.7141 662.5704 690.7115 702.2238 740.0947 748.6876 766.5418 802.1693 854.6721 876.1292 888.0095 941.7000 1007.5350 1031.8181 1106.9828 1117.8247 1177.1071 1306.3853 1607.9514 1631.6271 1646.5559 1650.3346 1675.0107 1689.7144 1696.5230 1727.3746 1800.5701 2675.7110 2855.8493 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oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9Agua-BF3 CONF58 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 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4.137499 4.102568 1.582880 7.346905 5.675902 3.519501 4.158396 3.508966 3.829691 2.576633 2.536199 7.171904 6.955086 0.962015 0.000000 3.791598 2.728608 4.890657 4.425836 3.769234 3.179548 4.171913 3.609641 6.711222 0.962331 5.050247 5.967040 2.813397 1.917618 4.950284 3.220754 6.888864 6.280194 4.203144 4.899782 0.000000 2.973900 1.791656 4.030469 3.651439 3.252636 2.859356 3.774123 4.003225 5.956868 1.556180 4.834817 5.692802 2.961036 2.244895 4.918929 3.506720 6.171487 5.533930 4.540911 5.349652 0.974820 0.000000 4.643092 4.310249 6.002759 4.575616 4.162597 3.840173 3.829085 1.636135 6.963001 3.580073 3.720073 4.695392 3.627213 3.254659 3.408783 3.207735 6.760604 6.149757 2.627101 3.146476 2.885329 3.294497 0.000000 4.304904 3.713682 5.635361 4.440529 3.981423 3.553849 3.890183 2.191897 6.909257 2.609880 4.153936 5.141619 3.256950 2.670364 3.919345 3.078746 6.826262 6.188493 3.084633 3.684351 1.943875 2.442218 0.971177 0.000000 4.246630 4.067223 5.619853 3.913253 3.944312 3.869136 3.514773 2.150019 6.429181 3.990606 3.323840 4.270727 4.037895 3.749648 3.249307 3.693159 6.138581 5.464362 3.046195 3.671754 3.255221 3.395804 0.983517 1.556113 0.000000 3.777946 4.045390 5.032511 2.898755 3.766831 4.152127 3.176414 3.399606 5.383853 5.163710 2.832803 3.559975 4.897505 4.812644 3.254295 4.661031 4.909314 4.160573 4.006987 4.729462 4.388985 4.136832 2.750190 3.166252 1.789840 0.000000 3.629920 4.170308 4.816501 2.835709 3.318720 3.768372 2.539686 3.136670 4.862547 5.540977 1.910491 2.598105 4.594234 4.702934 2.419287 4.281036 4.349767 3.735280 3.523519 4.261957 4.673975 4.421471 2.990511 3.485587 2.178398 0.973302 0.000000 3.117884 3.398359 4.314833 2.098824 3.457367 3.970917 3.058565 3.989234 4.821763 4.988355 3.127745 3.788903 4.913718 4.799932 3.714526 4.865627 4.411619 3.566182 4.556385 5.372077 4.248379 3.795726 3.279402 3.438468 2.368037 0.965907 1.520112 0.000000 4.698320 5.985700 4.965379 4.352268 3.933721 4.654313 3.213923 5.550670 3.312339 8.307078 2.652447 1.708819 5.780182 6.468859 3.285008 5.544472 2.737079 3.174850 5.125383 5.721269 7.362043 6.951583 6.361089 6.745299 5.873724 4.889452 3.979855 4.924405 0.000000 5.531977 6.831116 5.764576 5.035063 4.860926 5.597980 4.112352 6.254165 3.909216 9.166134 3.378946 2.417950 6.708136 7.383947 3.982816 6.425273 3.217619 3.685351 5.843377 6.365617 8.220532 7.810197 7.039000 7.493833 6.498760 5.388208 4.498310 5.465382 0.961048 0.000000 4.132356 5.493288 4.227730 3.763603 3.629727 4.487731 3.079177 5.865591 2.383130 8.106373 2.934648 2.175369 5.788137 6.424276 3.724632 5.709855 1.765701 2.308071 5.536633 6.240912 7.191371 6.665078 6.497495 6.770056 5.949026 4.837728 4.022414 4.679375 0.983870 1.562008 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:-.6875,-1.6524,-.0107;.5102,-2.3649,.1831;-1.6625,-2.4323,-.5921;-1.1451,-1.1113,1.213;-.3907,-.4741,-.9174;.4934,-.4566,-1.4361;-.5299,.4527,-.522;2.3675,2.0065,-.138;-3.56,-.9849,-.5745;3.8015,-2.1749,.1446;-.5978,1.9142,-.0081;-1.4834,2.2852,-.2423;1.8496,-.1659,-2.0859;2.5212,-.6382,-1.5625;.1236,2.4008,-.4509;2.0056,.7859,-1.9229;-3.677,-.2971,.0929;-3.0577,-.5563,.7903;1.9534,2.3937,-.9656;2.4638,3.174,-1.2025;3.1016,-1.5234,.0365;2.2595,-1.9793,.2187;2.8467,1.1245,1.154;3.0814,.2157,.9049;2.0772,1.0406,1.7608;.4307,.9781,2.4598;-.0623,1.4506,1.7662;.02,.1039,2.4665;-3.1571,2.3028,-.5865;-3.8217,2.9006,-.2335;-3.4602,1.3886,-.3855; 0.5522345 0.4000255 0.3128947 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= 1.78D-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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99291540404 -1012.99291540 1 1.009875512718e+03 -4.594890169567e+03 1.475341879013e+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. PT97.400S Fri Sep 30 00:58:21 2022 -24.66584 -24.66506 -24.64893 -19.18053 -19.17000 -19.15428 -19.15288 -19.14968 -19.14449 -19.14080 -19.12628 -19.12599 -6.88280 -1.21953 -1.17977 -1.16992 -1.08306 -1.05969 -1.04778 -1.04359 -1.03735 -1.03165 -1.02283 -1.02057 -1.00715 -0.61247 -0.60073 -0.58916 -0.58330 -0.56685 -0.55682 -0.55309 -0.55192 -0.54583 -0.54432 -0.53119 -0.51961 -0.51414 -0.46557 -0.45105 -0.44717 -0.43879 -0.43252 -0.43009 -0.42346 -0.42006 -0.40803 -0.40590 -0.40185 -0.39012 -0.38801 -0.38246 -0.37388 -0.36319 -0.35738 -0.35255 -0.34647 -0.34073 -0.33598 -0.33122 -0.31743 -0.02085 -0.00203 0.01175 0.03058 0.03324 0.05384 0.05663 0.06929 0.07838 0.08464 0.09174 0.10813 0.11858 0.12069 0.12513 0.12765 0.12982 0.14134 0.14758 0.15023 0.15292 0.15644 0.16809 0.16969 0.17476 0.17577 0.18396 0.19278 0.19793 0.20136 0.20363 0.20811 0.21804 0.22052 0.22537 0.22690 0.23135 0.23506 0.23878 0.24043 0.24466 0.25012 0.25563 0.25988 0.26516 0.26982 0.27639 0.27683 0.28899 0.29556 0.29931 0.30337 0.31255 0.31499 0.32884 0.33634 0.34461 0.35265 0.35843 0.36279 0.37443 0.40104 0.40178 0.40972 0.41522 0.42636 0.43705 0.45803 0.46373 0.47280 0.48267 0.49330 0.50163 0.50463 0.50836 0.51411 0.52341 0.53627 0.53875 0.54696 0.55763 0.56587 0.57443 0.58750 0.59991 0.60620 0.60865 0.61108 0.62253 0.62820 0.64244 0.65632 0.67940 0.69549 0.70786 0.77947 0.90174 0.90880 0.92183 0.93182 0.94338 0.95405 0.96863 0.97184 0.97502 0.98799 0.99928 1.00341 1.01021 1.01366 1.02879 1.03298 1.03493 1.05610 1.05687 1.06706 1.07912 1.08477 1.09060 1.09408 1.11174 1.12989 1.14725 1.17175 1.20281 1.23031 1.24355 1.25563 1.27116 1.27817 1.28277 1.28735 1.29422 1.29885 1.31319 1.32767 1.34221 1.34365 1.34820 1.36211 1.36935 1.37289 1.38759 1.39786 1.40310 1.40592 1.41192 1.42292 1.42537 1.44340 1.44811 1.45744 1.46577 1.47432 1.48733 1.50211 1.51206 1.53712 1.54082 1.55045 1.56420 1.57337 1.58079 1.59209 1.59962 1.61855 1.63407 1.65628 1.66974 1.67655 1.71272 1.72104 1.73066 1.74516 1.76857 1.77867 1.78759 1.80495 1.81212 1.88309 1.91969 1.95222 2.00457 2.01393 2.01482 2.02173 2.04287 2.09873 2.11581 2.13590 2.14518 2.16287 2.18692 2.21259 2.23455 2.24846 2.26436 2.26937 2.30375 2.30826 2.32401 2.34084 2.36227 2.39205 2.39868 2.42588 2.46492 2.46765 2.50261 2.54886 2.60094 2.62005 2.63972 2.65624 2.66679 2.69233 2.70082 2.72166 2.75696 2.76497 2.78346 2.82122 2.87118 2.91950 3.04063 3.06032 3.08417 3.10099 3.10406 3.11289 3.11662 3.12550 3.13302 3.13389 3.14141 3.14597 3.15997 3.16670 3.19518 3.20783 3.22298 3.28544 3.28834 3.29051 3.29647 3.31154 3.32274 3.32967 3.33959 3.34888 3.46723 3.64077 3.66491 3.66991 3.68664 3.69606 3.70505 3.72970 3.75561 3.76852 3.76884 3.78591 3.80007 3.80767 3.82105 3.82991 3.87209 3.87560 3.88054 3.88426 3.89364 3.90305 3.91345 3.92352 3.94119 3.95133 3.96486 3.97756 4.08325 4.23321 4.24865 4.36753 4.64036 4.65633 4.95518 4.96498 4.98643 5.00043 5.01106 5.02102 5.03812 5.06327 5.10657 5.34727 5.36443 5.38819 5.39560 5.40221 5.43391 5.43699 5.45771 5.56402 5.58744 5.62753 5.63277 5.64430 5.64830 5.65777 5.67447 5.71283 5.75060 6.31945 6.33227 6.38534 6.39568 6.41786 6.44680 6.49799 6.58538 6.66979 14.55302 49.86022 49.86958 49.88647 49.89240 49.89511 49.91202 49.92569 49.94554 49.96622 66.82208 66.83482 66.84792 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 1.065028 -0.412028 -0.341680 -0.498369 -0.970417 0.566331 0.528566 0.400963 0.272127 0.324891 -0.829606 0.464567 -0.630889 0.327510 0.369130 0.352539 -0.533717 0.275376 -0.753246 0.317646 -0.669578 0.304218 -0.678243 0.350185 0.377860 -0.588014 0.322686 0.284408 -0.680995 0.289160 0.393591 -0.00000 2.1837 2.2427 -1.0324 3.2961 -69.0272 -73.4393 -92.5737 -11.9393 -5.0741 -6.9366 9.3195 4.9074 -14.2269 -11.9393 -5.0741 -6.9366 25.2009 47.5019 -1.5284 24.2600 -4.8643 -11.6612 -11.0287 -13.2957 -8.5217 -25.5335 -2042.1337 -1226.1085 -796.3395 -241.6098 -38.0226 -70.9570 -52.7370 -4.6806 -51.4015 -378.3036 -517.6483 -358.1997 -27.8345 -54.9758 14.6696 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-121 LAMSABHI 30-Sep-2022 0 Wavefunction 9Agua-BF3 CONF58 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9929154 RMSD=1.844e-09 Dipole=-0.9052308,0.8809812,0.2933816 Quadrupole=3.9447073,6.5088658,-10.4535731,7.7559728,-7.8995989,-0.2482555 PG=C01 [X(B1F3H18O9)] 0 0.8199203828 -1.4701437146 0.3569056524 0 -0.3063110363 -2.3040983633 0.482151756 0 1.9273057385 -2.0032258732 0.9786207418 0 1.0912538165 -1.2060578738 -1.0055110417 0 0.4886066256 -0.1356894993 0.9956730264 0 -0.3358265074 -0.0655710903 1.6008833466 0 0.4858481299 0.6758614467 0.382370331 0 -2.5873356158 1.8473335294 0.0084757493 0 3.6444969269 -0.4526962463 0.393238989 0 -3.5783940367 -2.3810169966 0.8800420513 0 0.3424482942 1.9698038453 -0.4601904869 0 1.2012975521 2.4577880945 -0.4290280947 0 -1.6439273433 0.2617829898 2.32748784 0 -2.3089864055 -0.3767807532 2.0142963722 0 -0.3798399169 2.4883332741 -0.0568302694 0 -1.9181779356 1.129560176 1.9690090311 0 3.6186084042 0.0600168928 -0.4244496323 0 2.9646835632 -0.4102737877 -0.9613067937 0 -2.1373303968 2.4561889937 0.6665502013 0 -2.7034177918 3.2260965959 0.7772718245 0 -2.9463396739 -1.6675690537 0.747448368 0 -2.0819685569 -2.0834353176 0.5736898183 0 -3.0943125765 0.6422870513 -0.975280118 0 -3.2025109997 -0.1951888435 -0.4955808695 0 -2.3847423075 0.4772305256 -1.6360167164 0 -0.819338882 0.3823740946 -2.4985941553 0 -0.3139624371 1.047628304 -1.9992462684 0 -0.3185992238 -0.4307001579 -2.3531740053 0 2.8890878225 2.6954595998 -0.3068033459 0 3.4460093349 3.2423064346 -0.8675269277 0 3.2683899595 1.7878540452 -0.3263345698 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:.8199,-1.4701,.3569;-.3063,-2.3041,.4822;1.9273,-2.0032,.9786;1.0913,-1.2061,-1.0055;.4886,-.1357,.9957;-.3358,-.0656,1.6009;.4858,.6759,.3824;-2.5873,1.8473,.0085;3.6445,-.4527,.3932;-3.5784,-2.381,.88;.3424,1.9698,-.4602;1.2013,2.4578,-.429;-1.6439,.2618,2.3275;-2.309,-.3768,2.0143;-.3798,2.4883,-.0568;-1.9182,1.1296,1.969;3.6186,.06,-.4244;2.9647,-.4103,-.9613;-2.1373,2.4562,.6665;-2.7034,3.2261,.7773;-2.9463,-1.6676,.7474;-2.082,-2.0834,.5737;-3.0943,.6423,-.9753;-3.2025,-.1952,-.4956;-2.3847,.4772,-1.636;-.8193,.3824,-2.4986;-.314,1.0476,-1.9992;-.3186,-.4307,-2.3532;2.8891,2.6955,-.3068;3.446,3.2423,-.8675;3.2684,1.7879,-.3263; 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 CONF58 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 1096.7145329468 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) -0.0346705148 0.000000 1.406970 0.000000 1.377319 2.307824 0.000000 1.414052 2.317762 2.295918 0.000000 1.516100 2.365924 2.357507 2.348108 0.000000 2.203646 2.502686 3.043597 3.182854 1.025127 0.000000 2.172002 3.085066 3.100133 2.415440 1.017233 1.646100 0.000000 4.768276 4.760444 6.012485 4.887063 3.790562 3.356227 3.310076 0.000000 3.002458 4.363998 2.386537 3.007176 3.228477 4.177469 3.354225 6.653865 0.000000 4.522005 3.297084 5.519527 5.171214 4.647081 4.049092 5.109819 4.429534 7.491699 0.000000 3.567753 4.424380 4.512972 3.308199 2.563982 2.975035 1.550729 2.969559 4.183345 6.008234 0.000000 4.023902 5.077272 4.733837 3.710554 3.043654 3.584778 2.084586 3.862358 3.887964 6.926265 0.988292 0.000000 3.599071 3.431943 4.438853 4.554630 2.545470 1.531745 2.913913 2.963411 5.676199 3.580734 3.825464 4.529473 0.000000 3.705731 3.173756 4.654473 4.622615 2.987013 2.039883 3.403283 3.007903 6.170701 2.629618 4.319682 5.130956 0.973733 0.000000 4.156939 4.823205 5.154530 4.088109 2.957610 3.045058 2.056056 2.299605 5.004748 5.900767 0.976357 1.624641 3.498631 4.027412 0.000000 4.105426 4.074171 5.057960 4.833173 2.888053 2.016852 2.915923 2.192410 5.994159 4.033152 3.423076 4.152818 0.978140 1.556870 2.883882 0.000000 3.283986 4.670756 3.014313 2.885845 3.442668 4.444694 3.293085 6.472686 0.965484 7.710849 3.792333 3.404808 5.942066 6.424535 4.692489 6.126057 0.000000 2.731486 4.045930 2.716057 2.035919 3.167984 4.192494 3.021553 6.071424 1.516160 7.077165 3.576591 3.408611 5.701502 6.055323 4.517282 5.899167 0.967991 0.000000 4.925170 5.103623 6.041940 5.160581 3.704281 3.236923 3.182984 1.003131 6.478105 5.051812 2.766843 3.513792 2.795993 3.141911 1.900812 1.871996 6.329514 6.074296 0.000000 5.886025 6.034590 6.987843 6.100970 4.640940 4.137499 4.102568 1.582880 7.346905 5.675902 3.519501 4.158396 3.508966 3.829691 2.576633 2.536199 7.171904 6.955086 0.962015 0.000000 3.791598 2.728608 4.890657 4.425836 3.769234 3.179548 4.171913 3.609641 6.711222 0.962331 5.050247 5.967040 2.813397 1.917618 4.950284 3.220754 6.888864 6.280194 4.203144 4.899782 0.000000 2.973900 1.791656 4.030469 3.651439 3.252636 2.859356 3.774123 4.003225 5.956868 1.556180 4.834817 5.692802 2.961036 2.244895 4.918929 3.506720 6.171487 5.533930 4.540911 5.349652 0.974820 0.000000 4.643092 4.310249 6.002759 4.575616 4.162597 3.840173 3.829085 1.636135 6.963001 3.580073 3.720073 4.695392 3.627213 3.254659 3.408783 3.207735 6.760604 6.149757 2.627101 3.146476 2.885329 3.294497 0.000000 4.304904 3.713682 5.635361 4.440529 3.981423 3.553849 3.890183 2.191897 6.909257 2.609880 4.153936 5.141619 3.256950 2.670364 3.919345 3.078746 6.826262 6.188493 3.084633 3.684351 1.943875 2.442218 0.971177 0.000000 4.246630 4.067223 5.619853 3.913253 3.944312 3.869136 3.514773 2.150019 6.429181 3.990606 3.323840 4.270727 4.037895 3.749648 3.249307 3.693159 6.138581 5.464362 3.046195 3.671754 3.255221 3.395804 0.983517 1.556113 0.000000 3.777946 4.045390 5.032511 2.898755 3.766831 4.152127 3.176414 3.399606 5.383853 5.163710 2.832803 3.559975 4.897505 4.812644 3.254295 4.661031 4.909314 4.160573 4.006987 4.729462 4.388985 4.136832 2.750190 3.166252 1.789840 0.000000 3.629920 4.170308 4.816501 2.835709 3.318720 3.768372 2.539686 3.136670 4.862547 5.540977 1.910491 2.598105 4.594234 4.702934 2.419287 4.281036 4.349767 3.735280 3.523519 4.261957 4.673975 4.421471 2.990511 3.485587 2.178398 0.973302 0.000000 3.117884 3.398359 4.314833 2.098824 3.457367 3.970917 3.058565 3.989234 4.821763 4.988355 3.127745 3.788903 4.913718 4.799932 3.714526 4.865627 4.411619 3.566182 4.556385 5.372077 4.248379 3.795726 3.279402 3.438468 2.368037 0.965907 1.520112 0.000000 4.698320 5.985700 4.965379 4.352268 3.933721 4.654313 3.213923 5.550670 3.312339 8.307078 2.652447 1.708819 5.780182 6.468859 3.285008 5.544472 2.737079 3.174850 5.125383 5.721269 7.362043 6.951583 6.361089 6.745299 5.873724 4.889452 3.979855 4.924405 0.000000 5.531977 6.831116 5.764576 5.035063 4.860926 5.597980 4.112352 6.254165 3.909216 9.166134 3.378946 2.417950 6.708136 7.383947 3.982816 6.425273 3.217619 3.685351 5.843377 6.365617 8.220532 7.810197 7.039000 7.493833 6.498760 5.388208 4.498310 5.465382 0.961048 0.000000 4.132356 5.493288 4.227730 3.763603 3.629727 4.487731 3.079177 5.865591 2.383130 8.106373 2.934648 2.175369 5.788137 6.424276 3.724632 5.709855 1.765701 2.308071 5.536633 6.240912 7.191371 6.665078 6.497495 6.770056 5.949026 4.837728 4.022414 4.679375 0.983870 1.562008 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:-.6875,-1.6524,-.0107;.5102,-2.3649,.1831;-1.6625,-2.4323,-.5921;-1.1451,-1.1113,1.213;-.3907,-.4741,-.9174;.4934,-.4566,-1.4361;-.5299,.4527,-.522;2.3675,2.0065,-.138;-3.56,-.9849,-.5745;3.8015,-2.1749,.1446;-.5978,1.9142,-.0081;-1.4834,2.2852,-.2423;1.8496,-.1659,-2.0859;2.5212,-.6382,-1.5625;.1236,2.4008,-.4509;2.0056,.7859,-1.9229;-3.677,-.2971,.0929;-3.0577,-.5563,.7903;1.9534,2.3937,-.9656;2.4638,3.174,-1.2025;3.1016,-1.5234,.0365;2.2595,-1.9793,.2187;2.8467,1.1245,1.154;3.0814,.2157,.9049;2.0772,1.0406,1.7608;.4307,.9781,2.4598;-.0623,1.4506,1.7662;.02,.1039,2.4665;-3.1571,2.3028,-.5865;-3.8217,2.9006,-.2335;-3.4602,1.3886,-.3855; 0.5522345 0.4000255 0.3128947 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= 1.78D-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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99291540404 -1012.99291540 1 1.009875512718e+03 -4.594890169567e+03 1.475341879013e+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 7.3064 169.69 0.0226 0.000 61 62 0.69337 -1012.72441157 2 Singlet-A 7.6352 162.38 0.0507 0.000 60 62 0.67223 61 63 0.15130 3 Singlet-A 7.8408 158.13 0.0293 0.000 59 62 0.57390 59 63 -0.36170 4 Singlet-A 7.9504 155.95 0.0820 0.000 57 62 -0.16409 58 62 0.57428 58 63 -0.30575 5 Singlet-A 7.9797 155.38 0.0011 0.000 60 62 -0.14084 61 63 0.67385 61 64 -0.10300 6 Singlet-A 8.0336 154.33 0.0316 0.000 57 62 0.65279 58 63 -0.18983 7 Singlet-A 8.1091 152.90 0.0100 0.000 54 62 -0.11361 55 62 0.11126 56 62 0.61631 56 64 0.21284 8 Singlet-A 8.2442 150.39 0.0081 0.000 54 62 0.38634 54 63 0.16718 60 63 -0.24249 60 64 0.12077 61 64 0.44747 9 Singlet-A 8.2528 150.23 0.0330 0.000 54 62 0.47081 54 63 0.19283 60 63 0.17832 61 64 -0.40418 10 Singlet-A 8.3310 148.82 0.0408 0.000 55 62 0.42275 56 62 -0.14491 59 62 -0.28483 59 63 -0.38197 59 64 -0.12053 60 63 0.11842 11 Singlet-A 8.3695 148.14 0.0225 0.000 55 62 0.42252 59 62 0.20644 59 63 0.19802 60 63 -0.39013 61 64 -0.20473 12 Singlet-A 8.3814 147.93 0.0087 0.000 55 62 0.25790 59 62 0.18696 59 63 0.31534 60 63 0.44449 61 64 0.23140 13 Singlet-A 8.4818 146.18 0.0083 0.000 57 62 0.13949 58 62 0.38833 58 63 0.51084 58 64 0.12977 59 66 -0.12253 14 Singlet-A 8.6114 143.98 0.0204 0.000 60 63 0.12200 60 64 0.55982 60 65 -0.10762 61 65 0.33093 61 66 -0.10910 15 Singlet-A 8.6753 142.92 0.0230 0.000 60 64 -0.33817 61 64 0.13789 61 65 0.55723 16 Singlet-A 8.7138 142.29 0.0015 0.000 53 62 0.17547 57 63 0.63195 57 64 -0.11314 58 63 -0.10311 17 Singlet-A 8.8304 140.41 0.0215 0.000 53 62 0.54129 56 62 -0.11595 56 63 -0.11013 56 64 0.19401 57 64 0.23925 58 64 -0.18413 18 Singlet-A 8.8628 139.89 0.0043 0.000 53 62 0.29375 55 64 -0.12754 56 62 0.16392 56 63 0.28445 56 64 -0.27458 58 64 0.14867 59 64 0.37437 19 Singlet-A 8.8948 139.39 0.0019 0.000 53 62 -0.13997 55 63 0.14198 56 63 -0.31437 56 64 0.12191 57 63 0.11796 59 63 -0.12628 59 64 0.49302 59 66 0.14887 20 Singlet-A 8.9468 138.58 0.0072 0.000 52 62 0.11005 53 62 -0.16780 55 62 -0.15957 55 63 -0.34354 56 63 0.38382 56 64 0.20603 57 63 0.13822 57 64 0.12742 58 64 -0.17673 59 64 0.15234 PT7358.600S Fri Sep 30 01:14:26 2022 -24.66584 -24.66506 -24.64893 -19.18053 -19.17000 -19.15428 -19.15288 -19.14968 -19.14449 -19.14080 -19.12628 -19.12599 -6.88280 -1.21953 -1.17977 -1.16992 -1.08306 -1.05969 -1.04778 -1.04359 -1.03735 -1.03165 -1.02283 -1.02057 -1.00715 -0.61247 -0.60073 -0.58916 -0.58330 -0.56685 -0.55682 -0.55309 -0.55192 -0.54583 -0.54432 -0.53119 -0.51961 -0.51414 -0.46557 -0.45105 -0.44717 -0.43879 -0.43252 -0.43009 -0.42346 -0.42006 -0.40803 -0.40590 -0.40185 -0.39012 -0.38801 -0.38246 -0.37388 -0.36319 -0.35738 -0.35255 -0.34647 -0.34073 -0.33598 -0.33122 -0.31743 -0.02085 -0.00203 0.01175 0.03058 0.03324 0.05384 0.05663 0.06929 0.07838 0.08464 0.09174 0.10813 0.11858 0.12069 0.12513 0.12765 0.12982 0.14134 0.14758 0.15023 0.15292 0.15644 0.16809 0.16969 0.17476 0.17577 0.18396 0.19278 0.19793 0.20136 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1.50211 1.51206 1.53712 1.54082 1.55045 1.56420 1.57337 1.58079 1.59209 1.59962 1.61855 1.63407 1.65628 1.66974 1.67655 1.71272 1.72104 1.73066 1.74516 1.76857 1.77867 1.78759 1.80495 1.81212 1.88309 1.91969 1.95222 2.00457 2.01393 2.01482 2.02173 2.04287 2.09873 2.11581 2.13590 2.14518 2.16287 2.18692 2.21259 2.23455 2.24846 2.26436 2.26937 2.30375 2.30826 2.32401 2.34084 2.36227 2.39205 2.39868 2.42588 2.46492 2.46765 2.50261 2.54886 2.60094 2.62005 2.63972 2.65624 2.66679 2.69233 2.70082 2.72166 2.75696 2.76497 2.78346 2.82122 2.87118 2.91950 3.04063 3.06032 3.08417 3.10099 3.10406 3.11289 3.11662 3.12550 3.13302 3.13389 3.14141 3.14597 3.15997 3.16670 3.19518 3.20783 3.22298 3.28544 3.28834 3.29051 3.29647 3.31154 3.32274 3.32967 3.33959 3.34888 3.46723 3.64077 3.66491 3.66991 3.68664 3.69606 3.70505 3.72970 3.75561 3.76852 3.76884 3.78591 3.80007 3.80767 3.82105 3.82991 3.87209 3.87560 3.88054 3.88426 3.89364 3.90305 3.91345 3.92352 3.94119 3.95133 3.96486 3.97756 4.08325 4.23321 4.24865 4.36753 4.64036 4.65633 4.95518 4.96498 4.98643 5.00043 5.01106 5.02102 5.03812 5.06327 5.10657 5.34727 5.36443 5.38819 5.39560 5.40221 5.43391 5.43699 5.45771 5.56402 5.58744 5.62753 5.63277 5.64430 5.64830 5.65777 5.67447 5.71283 5.75060 6.31945 6.33227 6.38534 6.39568 6.41786 6.44680 6.49799 6.58538 6.66979 14.55302 49.86022 49.86958 49.88647 49.89240 49.89511 49.91202 49.92569 49.94554 49.96622 66.82208 66.83482 66.84792 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 1.065028 -0.412028 -0.341680 -0.498369 -0.970417 0.566331 0.528566 0.400963 0.272127 0.324891 -0.829606 0.464567 -0.630889 0.327510 0.369130 0.352539 -0.533717 0.275376 -0.753246 0.317646 -0.669578 0.304218 -0.678243 0.350185 0.377860 -0.588014 0.322686 0.284408 -0.680995 0.289160 0.393591 -0.00000 2.1837 2.2427 -1.0324 3.2961 -69.0272 -73.4393 -92.5737 -11.9393 -5.0741 -6.9366 9.3195 4.9074 -14.2269 -11.9393 -5.0741 -6.9366 25.2009 47.5019 -1.5284 24.2600 -4.8643 -11.6612 -11.0287 -13.2957 -8.5217 -25.5335 -2042.1337 -1226.1085 -796.3395 -241.6098 -38.0226 -70.9570 -52.7370 -4.6806 -51.4015 -378.3036 -517.6483 -358.1997 -27.8345 -54.9758 14.6696 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-121 LAMSABHI 30-Sep-2022 0 Electronic spectrum 9Agua-BF3CONF58 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9929154 RMSD=1.844e-09 PG=C01 [X(B1F3H18O9)] 0 0.8199203828 -1.4701437146 0.3569056524 0 -0.3063110363 -2.3040983633 0.482151756 0 1.9273057385 -2.0032258732 0.9786207418 0 1.0912538165 -1.2060578738 -1.0055110417 0 0.4886066256 -0.1356894993 0.9956730264 0 -0.3358265074 -0.0655710903 1.6008833466 0 0.4858481299 0.6758614467 0.382370331 0 -2.5873356158 1.8473335294 0.0084757493 0 3.6444969269 -0.4526962463 0.393238989 0 -3.5783940367 -2.3810169966 0.8800420513 0 0.3424482942 1.9698038453 -0.4601904869 0 1.2012975521 2.4577880945 -0.4290280947 0 -1.6439273433 0.2617829898 2.32748784 0 -2.3089864055 -0.3767807532 2.0142963722 0 -0.3798399169 2.4883332741 -0.0568302694 0 -1.9181779356 1.129560176 1.9690090311 0 3.6186084042 0.0600168928 -0.4244496323 0 2.9646835632 -0.4102737877 -0.9613067937 0 -2.1373303968 2.4561889937 0.6665502013 0 -2.7034177918 3.2260965959 0.7772718245 0 -2.9463396739 -1.6675690537 0.747448368 0 -2.0819685569 -2.0834353176 0.5736898183 0 -3.0943125765 0.6422870513 -0.975280118 0 -3.2025109997 -0.1951888435 -0.4955808695 0 -2.3847423075 0.4772305256 -1.6360167164 0 -0.819338882 0.3823740946 -2.4985941553 0 -0.3139624371 1.047628304 -1.9992462684 0 -0.3185992238 -0.4307001579 -2.3531740053 0 2.8890878225 2.6954595998 -0.3068033459 0 3.4460093349 3.2423064346 -0.8675269277 0 3.2683899595 1.7878540452 -0.3263345698 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:.8199,-1.4701,.3569;-.3063,-2.3041,.4822;1.9273,-2.0032,.9786;1.0913,-1.2061,-1.0055;.4886,-.1357,.9957;-.3358,-.0656,1.6009;.4858,.6759,.3824;-2.5873,1.8473,.0085;3.6445,-.4527,.3932;-3.5784,-2.381,.88;.3424,1.9698,-.4602;1.2013,2.4578,-.429;-1.6439,.2618,2.3275;-2.309,-.3768,2.0143;-.3798,2.4883,-.0568;-1.9182,1.1296,1.969;3.6186,.06,-.4244;2.9647,-.4103,-.9613;-2.1373,2.4562,.6665;-2.7034,3.2261,.7773;-2.9463,-1.6676,.7474;-2.082,-2.0834,.5737;-3.0943,.6423,-.9753;-3.2025,-.1952,-.4956;-2.3847,.4772,-1.636;-.8193,.3824,-2.4986;-.314,1.0476,-1.9992;-.3186,-.4307,-2.3532;2.8891,2.6955,-.3068;3.446,3.2423,-.8675;3.2684,1.7879,-.3263; 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 CONF58 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 1096.7145329468 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) -0.0346705148 0.000000 1.406970 0.000000 1.377319 2.307824 0.000000 1.414052 2.317762 2.295918 0.000000 1.516100 2.365924 2.357507 2.348108 0.000000 2.203646 2.502686 3.043597 3.182854 1.025127 0.000000 2.172002 3.085066 3.100133 2.415440 1.017233 1.646100 0.000000 4.768276 4.760444 6.012485 4.887063 3.790562 3.356227 3.310076 0.000000 3.002458 4.363998 2.386537 3.007176 3.228477 4.177469 3.354225 6.653865 0.000000 4.522005 3.297084 5.519527 5.171214 4.647081 4.049092 5.109819 4.429534 7.491699 0.000000 3.567753 4.424380 4.512972 3.308199 2.563982 2.975035 1.550729 2.969559 4.183345 6.008234 0.000000 4.023902 5.077272 4.733837 3.710554 3.043654 3.584778 2.084586 3.862358 3.887964 6.926265 0.988292 0.000000 3.599071 3.431943 4.438853 4.554630 2.545470 1.531745 2.913913 2.963411 5.676199 3.580734 3.825464 4.529473 0.000000 3.705731 3.173756 4.654473 4.622615 2.987013 2.039883 3.403283 3.007903 6.170701 2.629618 4.319682 5.130956 0.973733 0.000000 4.156939 4.823205 5.154530 4.088109 2.957610 3.045058 2.056056 2.299605 5.004748 5.900767 0.976357 1.624641 3.498631 4.027412 0.000000 4.105426 4.074171 5.057960 4.833173 2.888053 2.016852 2.915923 2.192410 5.994159 4.033152 3.423076 4.152818 0.978140 1.556870 2.883882 0.000000 3.283986 4.670756 3.014313 2.885845 3.442668 4.444694 3.293085 6.472686 0.965484 7.710849 3.792333 3.404808 5.942066 6.424535 4.692489 6.126057 0.000000 2.731486 4.045930 2.716057 2.035919 3.167984 4.192494 3.021553 6.071424 1.516160 7.077165 3.576591 3.408611 5.701502 6.055323 4.517282 5.899167 0.967991 0.000000 4.925170 5.103623 6.041940 5.160581 3.704281 3.236923 3.182984 1.003131 6.478105 5.051812 2.766843 3.513792 2.795993 3.141911 1.900812 1.871996 6.329514 6.074296 0.000000 5.886025 6.034590 6.987843 6.100970 4.640940 4.137499 4.102568 1.582880 7.346905 5.675902 3.519501 4.158396 3.508966 3.829691 2.576633 2.536199 7.171904 6.955086 0.962015 0.000000 3.791598 2.728608 4.890657 4.425836 3.769234 3.179548 4.171913 3.609641 6.711222 0.962331 5.050247 5.967040 2.813397 1.917618 4.950284 3.220754 6.888864 6.280194 4.203144 4.899782 0.000000 2.973900 1.791656 4.030469 3.651439 3.252636 2.859356 3.774123 4.003225 5.956868 1.556180 4.834817 5.692802 2.961036 2.244895 4.918929 3.506720 6.171487 5.533930 4.540911 5.349652 0.974820 0.000000 4.643092 4.310249 6.002759 4.575616 4.162597 3.840173 3.829085 1.636135 6.963001 3.580073 3.720073 4.695392 3.627213 3.254659 3.408783 3.207735 6.760604 6.149757 2.627101 3.146476 2.885329 3.294497 0.000000 4.304904 3.713682 5.635361 4.440529 3.981423 3.553849 3.890183 2.191897 6.909257 2.609880 4.153936 5.141619 3.256950 2.670364 3.919345 3.078746 6.826262 6.188493 3.084633 3.684351 1.943875 2.442218 0.971177 0.000000 4.246630 4.067223 5.619853 3.913253 3.944312 3.869136 3.514773 2.150019 6.429181 3.990606 3.323840 4.270727 4.037895 3.749648 3.249307 3.693159 6.138581 5.464362 3.046195 3.671754 3.255221 3.395804 0.983517 1.556113 0.000000 3.777946 4.045390 5.032511 2.898755 3.766831 4.152127 3.176414 3.399606 5.383853 5.163710 2.832803 3.559975 4.897505 4.812644 3.254295 4.661031 4.909314 4.160573 4.006987 4.729462 4.388985 4.136832 2.750190 3.166252 1.789840 0.000000 3.629920 4.170308 4.816501 2.835709 3.318720 3.768372 2.539686 3.136670 4.862547 5.540977 1.910491 2.598105 4.594234 4.702934 2.419287 4.281036 4.349767 3.735280 3.523519 4.261957 4.673975 4.421471 2.990511 3.485587 2.178398 0.973302 0.000000 3.117884 3.398359 4.314833 2.098824 3.457367 3.970917 3.058565 3.989234 4.821763 4.988355 3.127745 3.788903 4.913718 4.799932 3.714526 4.865627 4.411619 3.566182 4.556385 5.372077 4.248379 3.795726 3.279402 3.438468 2.368037 0.965907 1.520112 0.000000 4.698320 5.985700 4.965379 4.352268 3.933721 4.654313 3.213923 5.550670 3.312339 8.307078 2.652447 1.708819 5.780182 6.468859 3.285008 5.544472 2.737079 3.174850 5.125383 5.721269 7.362043 6.951583 6.361089 6.745299 5.873724 4.889452 3.979855 4.924405 0.000000 5.531977 6.831116 5.764576 5.035063 4.860926 5.597980 4.112352 6.254165 3.909216 9.166134 3.378946 2.417950 6.708136 7.383947 3.982816 6.425273 3.217619 3.685351 5.843377 6.365617 8.220532 7.810197 7.039000 7.493833 6.498760 5.388208 4.498310 5.465382 0.961048 0.000000 4.132356 5.493288 4.227730 3.763603 3.629727 4.487731 3.079177 5.865591 2.383130 8.106373 2.934648 2.175369 5.788137 6.424276 3.724632 5.709855 1.765701 2.308071 5.536633 6.240912 7.191371 6.665078 6.497495 6.770056 5.949026 4.837728 4.022414 4.679375 0.983870 1.562008 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:-.6875,-1.6524,-.0107;.5102,-2.3649,.1831;-1.6625,-2.4323,-.5921;-1.1451,-1.1113,1.213;-.3907,-.4741,-.9174;.4934,-.4566,-1.4361;-.5299,.4527,-.522;2.3675,2.0065,-.138;-3.56,-.9849,-.5745;3.8015,-2.1749,.1446;-.5978,1.9142,-.0081;-1.4834,2.2852,-.2423;1.8496,-.1659,-2.0859;2.5212,-.6382,-1.5625;.1236,2.4008,-.4509;2.0056,.7859,-1.9229;-3.677,-.2971,.0929;-3.0577,-.5563,.7903;1.9534,2.3937,-.9656;2.4638,3.174,-1.2025;3.1016,-1.5234,.0365;2.2595,-1.9793,.2187;2.8467,1.1245,1.154;3.0814,.2157,.9049;2.0772,1.0406,1.7608;.4307,.9781,2.4598;-.0623,1.4506,1.7662;.02,.1039,2.4665;-3.1571,2.3028,-.5865;-3.8217,2.9006,-.2335;-3.4602,1.3886,-.3855; 0.5522345 0.4000255 0.3128947 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 669 RedAO= T EigKep= 3.93D-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= 741 741 741 741 741 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.00017085656 -1013.04283013298 -0.042659276418 -1013.04304933970 -0.000219206719 -1013.04333400204 -0.000284662342 -1013.04335287179 -0.000018869749 -1013.04335415916 -0.000001287368 -1013.04335424354 -0.000000084379 -1013.04335425731 -0.000000013770 -1013.04335425741 -0.000000000098 -1013.04335425753 -0.000000000126 -1013.04335426 10 1.009728107969e+03 -4.595157120103e+03 1.475705795445e+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. PT3317.200S Fri Sep 30 01:21:50 2022 -24.66258 -24.66119 -24.64611 -19.17656 -19.16727 -19.15217 -19.15093 -19.14840 -19.14304 -19.13995 -19.12549 -19.12479 -6.87067 -1.21411 -1.17496 -1.16544 -1.07871 -1.05609 -1.04501 -1.04084 -1.03474 -1.02884 -1.02048 -1.01819 -1.00471 -0.60717 -0.59629 -0.58541 -0.58028 -0.56392 -0.55413 -0.55068 -0.54872 -0.54281 -0.54088 -0.52878 -0.51546 -0.50981 -0.46387 -0.44860 -0.44551 -0.43694 -0.43013 -0.42814 -0.42237 -0.41812 -0.40617 -0.40418 -0.40044 -0.38893 -0.38657 -0.38079 -0.37222 -0.36128 -0.35594 -0.35092 -0.34558 -0.34013 -0.33556 -0.33041 -0.31715 -0.02027 -0.00187 0.01129 0.03006 0.03238 0.05332 0.05550 0.06913 0.07739 0.08382 0.09070 0.10805 0.11825 0.12034 0.12323 0.12526 0.12893 0.13770 0.14614 0.14893 0.15180 0.15601 0.16548 0.16868 0.17302 0.17382 0.18064 0.18906 0.19544 0.19769 0.19993 0.20525 0.21459 0.21681 0.22215 0.22329 0.22901 0.23076 0.23494 0.23829 0.24370 0.24808 0.24874 0.25313 0.25992 0.26805 0.26994 0.27092 0.28259 0.28828 0.29130 0.29781 0.30057 0.30670 0.31498 0.32655 0.32710 0.34201 0.35079 0.35522 0.37000 0.37770 0.38838 0.39044 0.40119 0.40595 0.41027 0.42084 0.42628 0.43648 0.44131 0.44383 0.46079 0.47098 0.47783 0.48687 0.49150 0.49227 0.49572 0.50492 0.51164 0.52267 0.52565 0.53118 0.54143 0.55272 0.56204 0.56777 0.57484 0.58373 0.58909 0.59087 0.60834 0.61133 0.62670 0.62969 0.64086 0.65041 0.66037 0.66202 0.67175 0.67721 0.68241 0.68571 0.69668 0.71644 0.72046 0.72680 0.73848 0.74310 0.75043 0.76898 0.77437 0.79100 0.80475 0.80822 0.81297 0.82621 0.83068 0.83278 0.84404 0.84935 0.85299 0.86402 0.87182 0.88739 0.88828 0.89515 0.89853 0.90604 0.91480 0.91961 0.92744 0.94121 0.94909 0.95083 0.96356 0.96920 0.97481 0.98025 0.98886 0.99954 1.00464 1.01043 1.01578 1.02348 1.03146 1.03346 1.03776 1.04555 1.05677 1.06051 1.06144 1.06919 1.08018 1.08683 1.09486 1.09729 1.10694 1.10932 1.11987 1.12590 1.13328 1.14193 1.14845 1.15353 1.15979 1.17614 1.18066 1.18472 1.19078 1.20198 1.21118 1.21274 1.21598 1.22759 1.23159 1.24823 1.25875 1.26768 1.27177 1.27687 1.28382 1.29849 1.30958 1.31711 1.32359 1.33267 1.34213 1.34660 1.34985 1.35796 1.36605 1.37313 1.38274 1.39092 1.40273 1.40547 1.41439 1.42323 1.42958 1.43837 1.44945 1.45662 1.46277 1.46817 1.48432 1.48807 1.49774 1.50358 1.50614 1.51892 1.52737 1.53592 1.55154 1.56020 1.57289 1.57714 1.58931 1.59692 1.61161 1.61644 1.62263 1.63607 1.64519 1.65174 1.65983 1.67014 1.68104 1.71274 1.71857 1.73234 1.74818 1.75891 1.77321 1.78034 1.81273 1.81701 1.85606 1.86564 1.86694 1.89638 1.91337 1.93769 1.94645 1.97046 1.98491 1.99848 2.02387 2.05203 2.05858 2.06765 2.09899 2.10925 2.14189 2.14900 2.15924 2.17287 2.17858 2.20344 2.23286 2.25350 2.25921 2.29961 2.31494 2.37504 2.39968 2.44355 2.51576 2.55180 2.58442 2.60773 2.66915 2.68684 2.70815 2.71311 2.72846 2.74874 2.76193 2.76900 2.78006 2.78739 2.80831 2.81173 2.82101 2.85620 2.89041 2.89985 2.96424 2.98736 3.02471 3.07598 3.08670 3.13509 3.16189 3.16648 3.17343 3.18919 3.20254 3.21860 3.22027 3.22620 3.24090 3.25604 3.27616 3.29635 3.30847 3.32176 3.34136 3.35037 3.37082 3.37486 3.38038 3.38688 3.39379 3.39806 3.40801 3.41661 3.42534 3.43336 3.44324 3.44869 3.46042 3.46597 3.47513 3.48576 3.48923 3.49395 3.49888 3.51027 3.51539 3.53661 3.54936 3.56974 3.57790 3.58210 3.59590 3.62034 3.66274 3.69272 3.76640 3.77298 3.79866 3.80713 3.81733 3.85119 3.87796 3.91403 3.98832 3.99260 4.00402 4.03140 4.06017 4.06628 4.07061 4.09137 4.11799 4.12535 4.14538 4.16160 4.17332 4.18147 4.19979 4.20844 4.23489 4.24125 4.28415 4.30327 4.31519 4.32361 4.32684 4.33785 4.35090 4.36984 4.38535 4.41219 4.49146 4.58047 4.60774 4.61676 4.62510 4.63153 4.65606 4.66672 4.67153 4.67997 4.69466 4.70756 4.71865 4.73429 4.74178 4.74579 4.78017 4.78778 4.79178 4.81347 4.81939 4.82078 4.82870 4.84299 4.85027 4.86797 4.88150 4.89669 4.92562 4.93075 4.95851 4.98042 4.99597 5.04422 5.05371 5.07131 5.08106 5.09200 5.09575 5.10397 5.11441 5.12973 5.13919 5.14174 5.15521 5.15926 5.16950 5.18256 5.19708 5.20809 5.22612 5.23462 5.24676 5.25143 5.26360 5.26562 5.27268 5.28395 5.29184 5.29913 5.31362 5.32736 5.33753 5.34842 5.35195 5.36263 5.37624 5.38619 5.39324 5.41365 5.42141 5.42775 5.43190 5.44668 5.45452 5.45964 5.46311 5.47257 5.48751 5.49607 5.50613 5.52120 5.53708 5.55111 5.56069 5.57539 5.58676 5.59851 5.60708 5.62118 5.62452 5.62790 5.63010 5.65441 5.68542 5.70404 5.71367 5.73101 5.73532 5.74820 5.75576 5.75955 5.77723 5.78620 5.79426 5.81891 5.82752 5.86695 5.89004 5.97905 6.11101 6.41083 6.48949 6.50767 6.54974 6.55899 6.60208 6.63810 6.64556 6.64801 6.65448 6.67055 6.72189 6.74464 6.74853 6.76034 6.80831 6.86403 6.88470 6.88912 6.91202 6.93335 6.94432 6.96980 6.97585 6.97872 6.98591 7.00122 7.00781 7.01006 7.02466 7.03487 7.04833 7.05522 7.06598 7.09192 7.11541 7.13651 7.14958 7.19101 7.23661 7.34842 7.36049 7.43084 7.45494 7.47733 7.66511 8.03324 8.03965 14.33388 14.33584 14.34455 14.36745 14.37611 14.37770 14.39166 14.39549 14.39611 14.40089 14.41067 14.41723 14.42078 14.42774 14.43383 14.44268 14.44856 14.45340 14.45595 14.46227 14.47196 14.48691 14.49516 14.50079 14.50394 14.52385 14.58768 14.64430 14.65023 14.65309 14.65634 14.67218 14.67913 14.69430 14.74178 14.77024 14.95014 14.98683 15.01736 15.04278 15.04734 15.05752 15.06733 15.09027 15.10481 16.00693 19.32790 19.35381 19.36310 19.37122 19.38301 19.39106 19.40672 19.41618 19.45383 19.47383 19.49686 19.55899 19.59798 19.61567 19.66534 49.98929 49.99462 50.01256 50.02391 50.03195 50.05206 50.06719 50.07956 50.12566 66.99387 67.06924 67.08125 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 1.103625 -0.476939 -0.403156 -0.411240 -1.002482 0.640482 0.612270 0.476927 0.270917 0.273968 -0.857589 0.474679 -0.655590 0.293242 0.351220 0.336714 -0.564048 0.285254 -0.748743 0.272638 -0.626097 0.358040 -0.687068 0.317837 0.376837 -0.609363 0.329825 0.274784 -0.678618 0.238272 0.433400 -0.00000 2.1338 2.2784 -1.0599 3.2966 -68.6034 -73.0617 -91.1774 -11.5207 -4.7981 -6.6913 9.0107 4.5525 -13.5632 -11.5207 -4.7981 -6.6913 24.5322 46.4135 -1.5450 23.5106 -4.2233 -11.2399 -10.2754 -12.3917 -8.4961 -24.0618 -2026.8804 -1222.6556 -782.9004 -234.2691 -35.0676 -69.0737 -52.8358 -4.6082 -48.2753 -380.8286 -514.2421 -354.3827 -26.2850 -52.4183 15.2088 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-121 LAMSABHI 30-Sep-2022 0 Single Point 9Agua-BF3 CONF58 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0433543 RMSD=2.972e-09 Dipole=-0.8862575,0.8987865,0.2981594 Quadrupole=3.8335495,6.16306,-9.9966095,7.5203908,-7.5469446,-0.1783636 PG=C01[X(B1F3H18O9)] 0 0.8199203828 -1.4701437146 0.3569056524 0 -0.3063110363 -2.3040983633 0.482151756 0 1.9273057385 -2.0032258732 0.9786207418 0 1.0912538165 -1.2060578738 -1.0055110417 0 0.4886066256 -0.1356894993 0.9956730264 0 -0.3358265074 -0.0655710903 1.6008833466 0 0.4858481299 0.6758614467 0.382370331 0 -2.5873356158 1.8473335294 0.0084757493 0 3.6444969269 -0.4526962463 0.393238989 0 -3.5783940367 -2.3810169966 0.8800420513 0 0.3424482942 1.9698038453 -0.4601904869 0 1.2012975521 2.4577880945 -0.4290280947 0 -1.6439273433 0.2617829898 2.32748784 0 -2.3089864055 -0.3767807532 2.0142963722 0 -0.3798399169 2.4883332741 -0.0568302694 0 -1.9181779356 1.129560176 1.9690090311 0 3.6186084042 0.0600168928 -0.4244496323 0 2.9646835632 -0.4102737877 -0.9613067937 0 -2.1373303968 2.4561889937 0.6665502013 0 -2.7034177918 3.2260965959 0.7772718245 0 -2.9463396739 -1.6675690537 0.747448368 0 -2.0819685569 -2.0834353176 0.5736898183 0 -3.0943125765 0.6422870513 -0.975280118 0 -3.2025109997 -0.1951888435 -0.4955808695 0 -2.3847423075 0.4772305256 -1.6360167164 0 -0.819338882 0.3823740946 -2.4985941553 0 -0.3139624371 1.047628304 -1.9992462684 0 -0.3185992238 -0.4307001579 -2.3531740053 0 2.8890878225 2.6954595998 -0.3068033459 0 3.4460093349 3.2423064346 -0.8675269277 0 3.2683899595 1.7878540452 -0.3263345698