Gaussian 16 GINC-CIBELES2-168 LAMSABHI Optimization acidity/ CONF7 gas EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 30 30 61 61 388 (5D, 7F) 6-311+G(d,p) 84 84 C1[X(BF3H17O9)] C1[X(BF3H17O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 211.8008096 -1 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3591,-1.2979,.7051;-.081,.0591,1.021;.595,-2.1025,1.3503;-1.6309,-1.6267,1.1932;-.2893,-1.4405,-.7406;-.5946,-2.312,-1.001;2.3465,.7603,2.0766;2.8585,-1.0791,-1.1932;3.5059,-.7184,.8909;-2.1226,2.4234,.8803;-1.4617,1.8268,1.2414;1.6344,1.6281,-.7264;1.9545,.892,-1.2985;-1.7509,2.688,.0096;.9183,1.2114,-.2316;2.3144,-.7207,-1.9228;1.4326,-1.0673,-1.7252;3.1292,.974,1.5626;2.7622,1.37,.7488;3.4611,-1.5952,.465;2.642,-1.9711,.8049;-3.7265,.3267,.0222;-3.275,-.3904,.4781;-3.2987,1.1343,.3739;-1.0319,2.8063,-1.615;-.0825,2.6532,-1.5378;-1.3955,1.9661,-1.9711;-2.0655,.3387,-2.2368;-2.7829,.3237,-1.5733;-1.3967,-.2397,-1.8426; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5229292/Gau-12063.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5229292/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/gas #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization acidity/ CONF7 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 2 3 5 5 5 7 8 8 9 9 10 10 10 12 12 12 13 14 16 18 20 22 22 22 25 25 27 28 28 2 3 4 5 15 21 6 17 30 18 16 20 18 20 11 14 24 13 15 19 16 25 17 19 21 23 24 29 26 27 28 29 30 1.4208 1.405 1.4015 1.4544 1.9737 2.1225 0.9594 2.0184 1.9704 0.9605 0.9782 1.8383 1.8594 0.9757 0.9608 0.983 1.8169 0.9857 0.965 1.8747 1.7664 1.7805 0.9678 0.9767 0.9633 0.9623 0.9793 1.8537 0.9648 0.9823 1.7799 0.9772 0.9681 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 2 2 2 3 3 4 1 1 1 1 1 6 6 17 16 11 11 14 13 13 15 12 2 8 8 13 5 7 7 9 12 8 8 9 3 23 23 24 14 14 26 27 27 29 22 1 1 1 1 1 1 2 3 5 5 5 5 5 5 8 10 10 10 12 12 12 13 15 16 16 16 17 18 18 18 19 20 20 20 21 22 22 22 25 25 25 28 28 28 29 3 4 5 4 5 5 15 21 6 17 30 17 30 30 20 14 24 24 15 19 19 16 12 13 17 17 16 9 19 19 18 9 21 21 20 24 29 29 26 27 27 29 30 30 28 108.1776 108.9221 107.7756 108.7799 111.5754 111.5188 121.0399 120.0991 110.0945 120.51 117.9808 107.8843 102.8816 95.3917 163.3399 103.8846 96.2843 100.8877 102.4808 99.121 89.0548 162.3863 162.4072 100.6185 102.9037 93.9675 160.5799 98.9667 103.2914 98.2887 159.6481 99.0056 98.5766 103.6304 159.2229 103.8519 99.6582 95.0581 108.2892 97.1525 104.9245 100.8987 103.0279 102.801 163.3351 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 18 10 10 25 5 18 10 10 25 5 9 14 24 27 30 9 14 24 27 30 20 25 22 28 28 20 25 22 28 28 1 1 1 2 10 1 1 1 2 10 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 165.7557 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 168.7563 166.9086 168.6631 172.8313 175.504 176.2638 186.3492 174.1996 189.1197 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 3 4 5 2 4 5 2 2 2 3 3 3 4 4 4 1 1 1 6 30 1 1 6 6 17 17 20 20 16 16 11 11 14 14 11 11 24 24 7 7 19 19 15 19 13 19 13 15 12 12 8 13 7 9 8 9 23 24 14 14 26 26 27 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 5 5 5 5 5 5 5 5 5 8 8 8 8 10 10 10 10 10 10 10 10 18 18 18 18 12 12 12 12 12 12 13 13 16 16 18 18 20 20 22 22 25 25 25 25 28 28 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 15 21 17 17 17 28 28 28 28 28 28 16 16 20 20 22 22 22 22 25 25 25 25 20 20 20 20 13 13 15 15 19 19 16 16 17 17 19 19 21 21 29 29 28 28 28 28 29 29 15 15 15 21 21 21 6 17 30 6 17 30 6 17 30 12 20 16 16 16 27 29 27 29 27 29 13 17 9 21 23 29 23 29 26 27 26 27 8 21 8 21 16 16 2 2 18 18 8 17 5 5 12 12 3 3 28 28 29 30 29 30 22 22 98.5534 -143.3628 -22.2247 -65.0141 176.8113 53.3699 -171.8719 61.6057 -54.2799 69.5039 -57.0184 -172.904 -52.3694 -178.8917 65.2227 -79.3436 25.5084 -21.1057 -148.6366 105.9517 68.267 -34.404 -172.2287 85.1003 -61.4695 -164.1406 52.3071 -44.3064 -63.0866 42.2922 11.0539 -88.4834 115.5057 15.9683 -25.5876 81.2517 -122.9152 -16.0758 105.9093 6.8633 1.9506 -97.0954 -24.9872 66.0685 68.2682 -30.8648 -74.8325 27.6571 -58.7756 45.1553 58.8624 -42.9897 -41.353 59.9651 -53.9445 47.5609 -52.5114 52.4915 22.3556 -82.3244 131.1675 26.4875 -64.9035 41.307 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 401 A 388 A 604 401 1067.3224664455 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 388 RedAO= T EigKep= 2.50D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Berny optimization. local minimum Step number 28 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00235 0.00464 0.00540 0.00636 0.00734 0.00811 0.00931 0.00983 0.01119 0.01253 0.01352 0.01433 0.01564 0.01858 0.02283 0.02628 0.02716 0.02903 0.03058 0.03418 0.03690 0.04282 0.04509 0.04823 0.04928 0.05095 0.05390 0.05524 0.05588 0.05879 0.05929 0.06043 0.06186 0.06360 0.06855 0.07070 0.07173 0.07710 0.07807 0.07945 0.08105 0.08240 0.08651 0.08946 0.09099 0.09669 0.09851 0.10459 0.11159 0.11827 0.12738 0.13503 0.14092 0.15101 0.15806 0.16807 0.17070 0.17798 0.19395 0.22374 0.35025 0.39373 0.41491 0.44306 0.47401 0.47812 0.48815 0.49276 0.50053 0.50965 0.51125 0.51395 0.51731 0.52074 0.53914 0.54648 0.54827 0.55151 0.55438 0.55665 0.59950 0.66262 1.64203 -1.24427307e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.72218 2.67723 2.66791 2.74997 3.57744 3.70466 1.81763 3.64554 3.67211 1.82491 1.84988 3.56005 3.60390 1.84590 1.82612 1.85768 3.51556 1.85892 1.83304 3.69028 3.46506 3.46198 1.83972 1.84525 1.83168 1.82935 1.85246 3.54479 1.83502 1.85479 3.48201 1.85096 1.83783 1.88527 1.89862 1.87454 1.90183 1.95175 1.94993 2.09723 2.10956 1.91364 2.07067 2.03516 1.89838 1.80893 1.71206 2.80467 1.80816 1.67208 1.80528 1.78072 1.74569 1.46242 2.74035 2.84532 1.79446 1.79235 1.62682 2.85456 1.70361 1.79054 1.75822 2.68144 1.74923 1.72538 1.79904 2.78447 1.80399 1.75386 1.66166 1.87637 1.68546 1.82044 1.79638 1.82038 1.79082 2.82678 2.82420 2.91182 2.85110 2.90028 3.00533 3.05314 3.06685 3.27295 3.03530 3.29705 1.79351 -2.42774 -0.31443 -1.07616 -3.13603 0.98289 -3.01673 1.07175 -0.96915 1.20100 -0.99370 -3.03460 -0.93602 -3.13072 1.11156 -1.70833 0.41706 -0.41397 -2.61600 1.79173 1.19287 -0.63741 -3.01872 1.43418 -1.04916 -2.87944 0.99987 -0.68125 -1.13661 0.69803 0.25189 -1.49789 2.06753 0.31775 -0.46252 1.38196 -2.15446 -0.30998 1.71885 -0.01131 -0.08106 -1.81122 -0.30685 1.18922 1.40305 -0.32416 -1.37222 0.39345 -1.12198 0.68961 1.04126 -0.77227 -0.60880 1.14346 -0.96586 0.82738 -0.86800 0.95843 0.42685 -1.40659 2.30215 0.46871 -1.18555 0.70150 0.00002 0.00001 -0.00003 0.00003 -0.00001 0.00000 -0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00003 -0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00009 -0.00017 -0.00003 0.00012 0.00032 0.00077 0.00000 0.00009 -0.00028 0.00002 0.00002 -0.00039 0.00010 0.00000 0.00000 0.00001 0.00034 0.00001 0.00000 0.00015 -0.00015 0.00002 0.00001 -0.00000 -0.00002 -0.00001 -0.00003 0.00034 0.00000 0.00004 -0.00027 -0.00003 0.00004 -0.00000 0.00002 -0.00008 0.00005 0.00008 -0.00008 -0.00023 0.00006 -0.00005 0.00012 -0.00018 0.00007 0.00003 0.00001 0.00003 0.00002 -0.00053 0.00012 -0.00003 -0.00019 -0.00016 0.00008 0.00001 0.00018 -0.00004 -0.00006 -0.00007 -0.00046 -0.00003 0.00023 -0.00009 -0.00001 0.00012 0.00002 -0.00048 0.00006 -0.00013 -0.00005 0.00001 -0.00045 -0.00003 -0.00006 -0.00014 0.00007 -0.00002 -0.00003 -0.00006 -0.00007 0.00036 0.00040 -0.00018 0.00007 0.00016 0.00042 0.00028 0.00010 0.00018 0.00006 -0.00053 -0.00058 -0.00058 0.00032 0.00017 0.00021 0.00033 0.00018 0.00021 0.00026 0.00011 0.00014 -0.00059 0.00117 -0.00038 -0.00047 -0.00052 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0.00001 0.00002 0.00002 -0.00006 0.00001 0.00013 0.00008 0.00004 0.00006 0.00002 0.00010 0.00009 0.00008 -0.00004 -0.00015 -0.00010 -0.00004 -0.00001 -0.00015 -0.00021 -0.00025 0.00002 -0.00003 -0.00009 0.00010 0.00005 -0.00002 0.00006 0.00001 -0.00006 0.00028 0.00034 0.00009 -0.00006 0.00014 0.00003 0.00000 0.00009 0.00006 -0.00009 -0.00012 0.00002 -0.00010 0.00012 0.00007 0.00005 -0.00002 0.00007 0.00000 0.00019 0.00018 -0.00005 -0.00006 -0.00008 -0.00005 -0.00010 -0.00007 -0.00011 0.00002 -0.00006 -0.00008 -0.00009 -0.00003 -0.00006 -0.00001 0.00003 0.00003 -0.00005 0.00008 -0.00015 -0.00021 0.00003 0.00000 0.00002 0.00007 -0.00004 0.00001 -0.00006 -0.00005 0.00010 -0.00013 -0.00009 0.00016 0.00004 0.00067 0.00000 -0.00046 -0.00028 0.00002 0.00002 -0.00027 -0.00017 0.00002 0.00002 0.00003 0.00033 0.00003 0.00001 0.00034 -0.00015 -0.00016 0.00003 -0.00000 -0.00001 0.00000 -0.00002 0.00029 0.00001 0.00005 -0.00045 -0.00002 0.00002 -0.00002 0.00007 -0.00013 0.00008 0.00004 -0.00004 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3.70533 1.81764 3.64508 3.67183 1.82493 1.84990 3.55978 3.60373 1.84592 1.82614 1.85771 3.51589 1.85895 1.83305 3.69061 3.46491 3.46182 1.83974 1.84525 1.83167 1.82935 1.85244 3.54508 1.83504 1.85484 3.48156 1.85093 1.83786 1.88525 1.89868 1.87441 1.90191 1.95179 1.94989 2.09709 2.10973 1.91369 2.07093 2.03498 1.89834 1.80881 1.71204 2.80472 1.80815 1.67177 1.80537 1.78073 1.74550 1.46239 2.74038 2.84524 1.79462 1.79233 1.62687 2.85442 1.70329 1.79051 1.75839 2.68133 1.74917 1.72547 1.79903 2.78383 1.80402 1.75380 1.66160 1.87633 1.68494 1.82042 1.79634 1.82026 1.79083 2.82677 2.82430 2.91184 2.85107 2.90070 3.00576 3.05306 3.06701 3.27319 3.03568 3.29718 1.79352 -2.42761 -0.31438 -1.07684 -3.13683 0.98206 -3.01638 1.07190 -0.96904 1.20143 -0.99347 -3.03441 -0.93570 -3.13060 1.11164 -1.70864 0.41857 -0.41426 -2.61653 1.79134 1.19288 -0.63741 -3.01885 1.43405 -1.04941 -2.87970 0.99987 -0.68134 -1.13634 0.69830 0.25204 -1.49766 2.06762 0.31792 -0.46281 1.38148 -2.15446 -0.31017 1.71857 -0.01168 -0.08128 -1.81153 -0.30668 1.18932 1.40343 -0.32358 -1.37198 0.39371 -1.12222 0.68937 1.04166 -0.77204 -0.60855 1.14340 -0.96683 0.82637 -0.86809 0.95835 0.42700 -1.40647 2.30222 0.46876 -1.18559 0.70133 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000008 0.001408 0.000287 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.176827e-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 3 5 5 5 7 8 8 9 9 10 10 10 12 12 12 13 14 16 18 20 22 22 22 25 25 27 28 28 2 3 4 5 15 21 6 17 30 18 16 20 18 20 11 14 24 13 15 19 16 25 17 19 21 23 24 29 26 27 28 29 30 1.4405 1.4167 1.4118 1.4552 1.8931 1.9604 0.9619 1.9291 1.9432 0.9657 0.9789 1.8839 1.9071 0.9768 0.9663 0.983 1.8604 0.9837 0.97 1.9528 1.8336 1.832 0.9735 0.9765 0.9693 0.9681 0.9803 1.8758 0.9711 0.9815 1.8426 0.9795 0.9725 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 2 2 2 3 3 4 1 1 1 1 1 6 6 17 16 11 11 14 13 13 15 12 2 8 8 13 5 7 7 9 12 8 8 9 3 23 23 24 14 14 26 27 27 29 22 1 1 1 1 1 1 2 3 5 5 5 5 5 5 8 10 10 10 12 12 12 13 15 16 16 16 17 18 18 18 19 20 20 20 21 22 22 22 25 25 25 28 28 28 29 3 4 5 4 5 5 15 21 6 17 30 17 30 30 20 14 24 24 15 19 19 16 12 13 17 17 16 9 19 19 18 9 21 21 20 24 29 29 26 27 27 29 30 30 28 108.0181 108.7828 107.4032 108.9667 111.8269 111.7228 120.1622 120.8688 109.6437 118.6409 116.6062 108.7689 103.6441 98.0938 160.6955 103.5999 95.8029 103.4349 102.0279 100.0208 83.7906 157.0107 163.0246 102.8151 102.694 93.2099 163.5542 97.6098 102.5904 100.7387 153.6354 100.2233 98.8572 103.0773 159.5382 103.3611 100.4887 95.2061 107.5078 96.5695 104.3038 102.9251 104.3003 102.6064 161.9625 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A46 A47 A48 A49 A50 A51 A52 A53 A54 18 10 10 25 5 18 10 10 25 9 14 24 27 30 9 14 24 27 20 25 22 28 28 20 25 22 28 1 1 1 2 10 1 1 1 2 -1 -1 -1 -1 -1 -2 -2 -2 -2 161.8146 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 166.8348 163.3561 166.1738 172.1929 174.9318 175.7174 187.5261 173.9098 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 3 4 5 2 4 5 2 2 2 3 3 3 4 4 4 1 1 1 6 30 1 1 6 6 17 17 20 20 16 16 11 11 14 14 11 11 24 24 7 7 19 19 15 19 13 19 13 15 12 12 8 13 7 9 8 9 23 24 14 14 26 26 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 5 5 5 5 5 5 5 5 5 8 8 8 8 10 10 10 10 10 10 10 10 18 18 18 18 12 12 12 12 12 12 13 13 16 16 18 18 20 20 22 22 25 25 25 25 28 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 15 21 17 17 17 28 28 28 28 28 28 16 16 20 20 22 22 22 22 25 25 25 25 20 20 20 20 13 13 15 15 19 19 16 16 17 17 19 19 21 21 29 29 28 28 28 28 29 15 15 15 21 21 21 6 17 30 6 17 30 6 17 30 12 20 16 16 16 27 29 27 29 27 29 13 17 9 21 23 29 23 29 26 27 26 27 8 21 8 21 16 16 2 2 18 18 8 17 5 5 12 12 3 3 28 28 29 30 29 30 22 102.7608 -139.0992 -18.0155 -61.6594 -179.6815 56.3155 -172.846 61.407 -55.5284 68.8124 -56.9347 -173.87 -53.6301 -179.3771 63.6875 -97.8802 23.8957 -23.7187 -149.8858 102.6583 68.3464 -36.521 -172.96 82.1727 -60.1125 -164.9798 57.2884 -39.0327 -65.123 39.9942 14.4322 -85.8228 118.461 18.206 -26.5005 79.1803 -123.4413 -17.7604 98.4829 -0.648 -4.6445 -103.7754 -17.5811 68.1375 80.3888 -18.5732 -78.6222 22.543 -64.2847 39.5115 59.6598 -44.2475 -34.8817 65.5152 -55.3395 47.4052 -49.7325 54.9141 24.4565 -80.5919 131.9034 26.8549 -67.9269 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0334030112 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3591,-1.2979,.7051;-.081,.0591,1.021;.595,-2.1025,1.3503;-1.631,-1.6267,1.1933;-.2893,-1.4405,-.7406;-.5946,-2.312,-1.001;2.3465,.7603,2.0766;2.8585,-1.0791,-1.1933;3.5059,-.7184,.8909;-2.1226,2.4234,.8803;-1.4617,1.8268,1.2414;1.6344,1.6281,-.7264;1.9545,.892,-1.2984;-1.7509,2.688,.0096;.9183,1.2114,-.2316;2.3144,-.7207,-1.9228;1.4326,-1.0673,-1.7252;3.1292,.974,1.5626;2.7622,1.37,.7488;3.4611,-1.5952,.465;2.642,-1.9711,.8049;-3.7265,.3267,.0222;-3.275,-.3904,.4781;-3.2987,1.1343,.3739;-1.0319,2.8063,-1.615;-.0825,2.6532,-1.5378;-1.3955,1.9661,-1.9711;-2.0655,.3387,-2.2368;-2.7829,.3237,-1.5733;-1.3967,-.2397,-1.8426; 0.000000 1.420757 0.000000 1.405007 2.288682 0.000000 1.401459 2.296523 2.281655 0.000000 1.454374 2.322801 2.364757 2.361054 0.000000 1.998628 3.158198 2.643405 2.521563 0.959426 0.000000 3.665727 2.738427 3.433795 4.722126 4.441590 5.249837 0.000000 3.742257 3.852172 3.555308 5.113768 3.200667 3.671671 3.786469 0.000000 3.912604 3.672531 3.255752 5.225288 4.193657 4.788841 2.221849 2.211971 0.000000 4.121752 3.126959 5.300048 4.091882 4.573649 5.319587 4.916336 6.432650 6.446042 0.000000 3.356651 2.253794 4.436372 3.458025 3.997297 4.786432 4.041948 5.747720 5.592669 0.960849 0.000000 3.818996 2.908242 4.394359 4.994189 3.621804 4.535262 3.019387 3.007550 3.409403 4.162868 3.673953 0.000000 3.763328 3.196400 4.222690 5.040682 3.284307 4.105164 3.400261 2.171070 3.129428 4.869842 4.358393 0.985682 0.000000 4.278794 3.274517 5.499977 4.475755 4.443377 5.230491 4.977700 6.073284 6.325695 0.982987 1.530618 3.622947 4.320530 0.000000 2.967447 1.973675 3.686309 4.072363 2.958086 3.910949 2.751501 3.152099 3.417554 3.457240 2.865825 0.965039 1.521187 3.059950 0.000000 3.792914 3.874491 3.946958 5.108450 2.948699 3.441553 4.264878 0.978154 3.055559 6.117957 5.546230 2.722217 1.766356 5.646207 2.922699 0.000000 3.028134 3.331847 3.351374 4.268010 2.018364 2.486696 4.316068 1.521904 3.356161 5.622553 5.055058 2.881546 2.071999 5.219802 2.772684 0.967787 0.000000 4.250338 3.381746 3.991534 5.436882 4.777150 5.589010 0.960460 3.447225 1.859416 5.490746 4.680484 2.810981 3.093896 5.400504 2.857178 3.960287 4.225479 0.000000 4.106367 3.142709 4.137278 5.336483 4.407845 5.280840 1.519108 3.127136 2.221467 4.998846 4.276994 1.874684 2.252076 4.759379 2.094290 3.421800 3.718659 0.976669 0.000000 3.839309 3.948766 3.042336 5.144010 3.942500 4.371761 3.063956 1.838264 0.975743 6.892022 6.045419 3.891742 3.400817 6.761543 3.850720 2.789489 3.031553 2.813475 3.059649 0.000000 3.077322 3.403454 2.122465 4.304376 3.356025 3.722020 3.027391 2.198917 1.524120 6.482244 5.608495 4.039127 3.618603 6.452736 3.764840 3.018498 2.946345 3.079827 3.343792 0.963264 0.000000 3.800654 3.789275 5.132287 3.094945 3.939429 4.221146 6.425738 6.842214 7.358964 2.775786 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0.972538 1.523491 0.000000 BF3H17O9(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2552,-1.4965,-.0656;-.1217,-.3428,-.9178;-1.5156,-2.0893,-.3249;.7618,-2.4207,-.389;-.1468,-1.036,1.3106;-.1194,-1.7928,1.9036;-1.8934,.5327,-2.1233;-2.8647,.5441,1.4957;-3.5592,.2297,-.6432;2.4729,.7497,-1.8443;1.5861,.3667,-1.8165;-.7547,2.2495,.0399;-1.2733,2.0124,.8414;2.4188,1.5037,-1.2159;-.3678,1.3959,-.2104;-2.1338,.9144,2.0314;-1.4518,.2224,1.9701;-2.5515,1.2125,-1.9299;-2.0609,1.8243,-1.3481;-3.7794,-.3492,.1121;-3.1775,-1.1,-.0043;3.4467,-1.2778,-.1631;2.684,-1.8663,-.2578;3.2879,-.5898,-.8431;2.1269,2.6094,.2153;1.177,2.8092,.2411;2.2503,1.9279,.9107;2.342,.3518,1.8608;2.8857,-.2216,1.282;1.4545,-.0355,1.7699; 0.5948912 0.3832266 0.3279554 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= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 388 RedAO= T EigKep= 2.58D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 1 -6.17801272e-01 -8.96916907e-01 3.16626114e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 -0.000040536 -0.000772152 -0.002520441 0.002311065 0.010889845 -0.000261485 0.008556830 -0.005269433 0.003068170 -0.009433836 -0.000884600 0.001555399 0.001694063 0.003015105 -0.006291648 -0.000681946 -0.001951387 0.000204056 -0.003475823 -0.000323657 0.002445978 0.001690312 -0.001606675 0.000779857 0.000961446 0.001778564 0.001856127 -0.003677166 0.001466929 0.000316176 0.004032554 -0.003312894 0.001891365 0.000451756 0.003492427 -0.001054135 0.000446255 -0.000004640 -0.001331569 0.001303071 0.001342600 -0.001071433 -0.003649735 -0.002932331 0.003115666 0.001655089 0.001701313 -0.002377821 -0.004877801 -0.001919573 0.001440510 0.003787593 -0.001099639 0.000294948 -0.001422489 0.002208004 -0.002414323 0.002797295 -0.000552529 -0.002771984 -0.005097281 -0.002279717 0.002424694 -0.002263798 0.000708218 -0.003378942 0.002498062 -0.004343316 0.002980364 -0.000154254 0.001893092 0.001707852 -0.002326380 0.002612382 0.000928496 0.004871738 -0.000331219 -0.000130474 -0.000044540 -0.001440017 -0.001877065 -0.000621250 0.002527925 -0.003008522 -0.002605764 -0.000797227 0.001215278 0.003315473 -0.003815398 0.002264908 0.010889845 0.002976032 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.50039055360 -1012.50039136374 -0.000000810136 -1012.50039135763 0.000000006106 -1012.50039137791 -0.000000020278 -1012.50039137806 -0.000000000153 -1012.50039137815 -0.000000000084 -1012.50039138 6 1.009396626277e+03 -4.575805353891e+03 1.474222813302e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT22153S Tue Aug 1 18:38:37 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.962923 -0.476875 -0.416695 -0.413090 -0.857440 0.267667 0.264061 0.383711 0.386197 -0.664808 0.270204 -0.750989 0.415645 0.396049 0.307255 -0.719537 0.339798 -0.642040 0.369214 -0.680723 0.287390 -0.683426 0.281487 0.381271 -0.746866 0.336491 0.396420 -0.721447 0.369050 0.359104 -1.00000 -24.55694 -24.54150 -24.54140 -19.03089 -19.02738 -19.02222 -19.01363 -19.00857 -19.00727 -19.00554 -19.00204 -19.00132 -6.75981 -1.10135 -1.06126 -1.05306 -0.92436 -0.91905 -0.91153 -0.90655 -0.90463 -0.89343 -0.89286 -0.88993 -0.87971 -0.48319 -0.44205 -0.43277 -0.43101 -0.42011 -0.41872 -0.41701 -0.41450 -0.40896 -0.40607 -0.39971 -0.39578 -0.33936 -0.32923 -0.32296 -0.31327 -0.30849 -0.30335 -0.30097 -0.29755 -0.28995 -0.28801 -0.28268 -0.27819 -0.27065 -0.26633 -0.25856 -0.22491 -0.22352 -0.21733 -0.21170 -0.20949 -0.20345 -0.20174 -0.19943 -0.19211 0.08277 0.10827 0.12207 0.12533 0.16621 0.17429 0.17455 0.18532 0.18763 0.21599 0.21991 0.22016 0.22656 0.23217 0.23462 0.24128 0.24308 0.25913 0.26136 0.26531 0.26977 0.27605 0.27918 0.28452 0.29045 0.29981 0.30273 0.30878 0.31137 0.31676 0.32012 0.32334 0.33231 0.33303 0.33692 0.34269 0.34540 0.34878 0.35304 0.35651 0.36160 0.36470 0.36863 0.37319 0.37800 0.38173 0.38470 0.38742 0.39089 0.39985 0.40541 0.41407 0.42263 0.42922 0.43738 0.45522 0.46267 0.46912 0.47738 0.49587 0.52073 0.52776 0.53034 0.55367 0.57010 0.57728 0.59389 0.59951 0.60624 0.61484 0.62077 0.62890 0.62952 0.63486 0.63869 0.65263 0.66317 0.66360 0.67152 0.68059 0.69029 0.70230 0.70556 0.71904 0.72645 0.74310 0.74818 0.75206 0.75438 0.78195 0.78775 0.79483 0.81914 0.86274 1.04180 1.06019 1.06820 1.07017 1.07914 1.08381 1.09030 1.10003 1.10236 1.11157 1.12275 1.12360 1.12915 1.14092 1.14499 1.14965 1.16083 1.16890 1.17543 1.18289 1.18396 1.19526 1.20221 1.21624 1.22509 1.24904 1.26057 1.27584 1.29863 1.34365 1.35056 1.36465 1.36806 1.37815 1.39202 1.40163 1.41234 1.42504 1.43043 1.44123 1.45143 1.46683 1.48209 1.48442 1.49268 1.50080 1.50377 1.51621 1.52094 1.52838 1.53089 1.54196 1.54671 1.55136 1.56273 1.57993 1.58706 1.59470 1.60649 1.61263 1.62203 1.62420 1.64201 1.66093 1.67584 1.69581 1.70370 1.72402 1.73813 1.74457 1.76642 1.78150 1.79218 1.80660 1.82474 1.82954 1.86354 1.87201 1.88310 1.88568 1.91247 1.91826 1.93634 1.96043 2.07653 2.12577 2.15144 2.20092 2.23956 2.25259 2.27533 2.28953 2.30195 2.31403 2.34144 2.34793 2.35407 2.38406 2.39726 2.41160 2.43440 2.44674 2.46407 2.47288 2.48854 2.50020 2.53512 2.68286 2.71703 2.73023 2.75594 2.76423 2.77463 2.77959 2.78851 2.79591 2.83802 2.84600 2.85817 2.87007 2.89281 2.89667 2.91562 2.95576 3.15862 3.19020 3.20499 3.21695 3.21910 3.22582 3.22989 3.24055 3.24315 3.25151 3.25927 3.26103 3.26489 3.26716 3.27445 3.29142 3.30348 3.32763 3.34476 3.43910 3.45222 3.45907 3.46314 3.46637 3.47553 3.48879 3.49842 3.61553 3.76770 3.79137 3.81639 3.81838 3.82346 3.84670 3.86473 3.88155 3.90300 3.90813 3.91237 3.92874 3.95190 3.95688 3.97190 3.98800 3.99955 4.01759 4.02330 4.03362 4.03411 4.04425 4.05068 4.05728 4.07961 4.08253 4.19185 4.31336 4.34416 4.45775 4.75560 4.76056 5.11951 5.12604 5.14461 5.14949 5.16293 5.17268 5.20191 5.23866 5.27083 5.40678 5.45785 5.46183 5.50574 5.51939 5.53009 5.55520 5.57857 5.60787 5.66542 5.73807 5.75693 5.76872 5.77586 5.78216 5.80470 5.82631 5.86892 6.44861 6.45188 6.50953 6.52524 6.54706 6.58810 6.65230 6.75244 6.76813 14.64827 50.00141 50.01572 50.02044 50.02543 50.02903 50.04064 50.05020 50.05526 50.07200 66.93393 66.95103 66.96336 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.952196 -0.487564 -0.410949 -0.408589 -0.836736 0.269135 0.273100 0.370731 0.362776 -0.658711 0.275440 -0.732178 0.397298 0.383180 0.307742 -0.712951 0.344706 -0.619532 0.342094 -0.665651 0.284714 -0.670662 0.284178 0.363057 -0.734637 0.344211 0.378909 -0.703945 0.357706 0.350932 -1.00000 -6.47324939e-01 -9.80912878e-01 1.93310223e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6453 -2.4932 0.4913 3.0273 -138.0335 -104.8308 -99.9712 -1.3011 1.0035 -4.4501 -23.7550 9.4477 14.3073 -1.3011 1.0035 -4.4501 -0.8153 -30.1989 -9.0469 -22.7208 -6.8011 -0.1771 -3.8977 -35.5123 13.3938 -1.3743 -3149.7805 -1373.0229 -923.0598 31.1362 11.0999 -59.7287 -27.8589 10.9423 -4.2565 -723.0476 -694.6097 -343.4895 16.3807 -10.7747 25.5187 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.5003914 7.457E-9 1.667E-5 -13.386536,6.2736467,7.1128892,9.4678583,-1.9118483,4.666067 C01 [X(B1F3H17O9)] 0.225245 -1.1261993 0.3154812 -0.000066546 -0.000013816 0.000054111 0.000012724 0.000019166 -0.000009611 0.000015504 0.000023661 -0.000000598 0.000026721 -0.000002281 -0.000012022 0.000045938 -0.000004392 -0.000018496 -0.000008035 0.000008922 -0.000017502 -0.000004596 -0.000003854 0.000000023 -0.000001901 -0.000007556 -0.000001371 -0.000009030 0.000021609 0.000001705 -0.000019063 0.000000217 0.000009593 0.000015470 -0.000009050 0.000001217 -0.000017993 -0.000002669 0.000016227 0.000026109 -0.000001333 -0.000017177 0.000010457 -0.000005146 -0.000019522 -0.000014619 0.000005793 -0.000005936 -0.000007061 0.000025116 0.000016643 -0.000021121 -0.000021634 -0.000007327 0.000007563 0.000001085 -0.000000154 0.000011944 -0.000003726 0.000005369 0.000003408 0.000015227 0.000007687 0.000010325 -0.000042516 -0.000010036 -0.000011485 -0.000004572 0.000001214 0.000004755 -0.000003638 0.000007292 -0.000002091 -0.000003905 -0.000001892 -0.000005676 0.000022960 -0.000011156 0.000006841 -0.000001925 0.000005843 -0.000017805 -0.000024257 0.000009725 0.000029334 0.000005803 0.000011496 0.000005215 0.000005906 -0.000014645 -0.000025286 0.000000803 -0.000000703 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3132,-1.2549,.6579;.0129,.1186,.9447;.6334,-2.077,1.3176;-1.5989,-1.5333,1.1704;-.2614,-1.422,-.7867;-.5824,-2.2975,-1.0227;2.0031,.7482,1.9456;2.8488,-1.1293,-1.1851;3.4069,-.7178,.9772;-1.9609,2.3294,.9579;-1.2854,1.6894,1.2183;1.5636,1.6506,-.8679;1.9413,.9293,-1.4199;-1.6358,2.6706,.0951;.8868,1.1804,-.3563;2.3038,-.7953,-1.9264;1.4118,-1.1089,-1.6944;2.8662,1.0034,1.5955;2.6341,1.4354,.7511;3.3798,-1.6006,.5599;2.5406,-1.9675,.8773;-3.6557,.2577,.1084;-3.1707,-.4581,.5437;-3.2377,1.0673,.4701;-.9704,2.8787,-1.599;-.0159,2.7037,-1.5615;-1.3534,2.0556,-1.972;-2.0492,.3662,-2.211;-2.7601,.3249,-1.5384;-1.3727,-.2267,-1.8415; Gaussian 16 GINC-CIBELES2-168 LAMSABHI Optimization acidity/ CONF7 gas EM64L-G16RevC.01 84 C1[X(BF3H17O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3132,-1.2549,.6579;.0129,.1186,.9447;.6334,-2.077,1.3176;-1.5989,-1.5333,1.1704;-.2614,-1.422,-.7867;-.5824,-2.2975,-1.0227;2.0031,.7482,1.9456;2.8488,-1.1293,-1.1851;3.4069,-.7178,.9772;-1.9609,2.3294,.9579;-1.2854,1.6894,1.2183;1.5636,1.6506,-.8679;1.9413,.9293,-1.42;-1.6358,2.6706,.0951;.8868,1.1804,-.3563;2.3038,-.7953,-1.9264;1.4118,-1.1089,-1.6944;2.8662,1.0034,1.5955;2.6341,1.4354,.7511;3.3798,-1.6006,.5599;2.5406,-1.9675,.8773;-3.6557,.2577,.1084;-3.1707,-.4581,.5437;-3.2377,1.0673,.4701;-.9704,2.8787,-1.599;-.0159,2.7037,-1.5615;-1.3534,2.0556,-1.972;-2.0492,.3662,-2.211;-2.7601,.3249,-1.5384;-1.3727,-.2267,-1.8415; Optimization acidity/ CONF7 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/gas/CONF7/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 3 5 5 5 7 8 8 9 9 10 10 10 12 12 12 13 14 16 18 20 22 22 22 25 25 27 28 28 2 3 4 5 15 21 6 17 30 18 16 20 18 20 11 14 24 13 15 19 16 25 17 19 21 23 24 29 26 27 28 29 30 1.4405 1.4167 1.4118 1.4552 1.8931 1.9604 0.9619 1.9291 1.9432 0.9657 0.9789 1.8839 1.9071 0.9768 0.9663 0.983 1.8604 0.9837 0.97 1.9528 1.8336 1.832 0.9735 0.9765 0.9693 0.9681 0.9803 1.8758 0.9711 0.9815 1.8426 0.9795 0.9725 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 2 2 2 3 3 4 1 1 1 1 1 6 6 17 16 11 11 14 13 13 15 12 2 8 8 13 5 7 7 9 12 8 8 9 3 23 23 24 14 14 26 27 27 29 22 1 1 1 1 1 1 2 3 5 5 5 5 5 5 8 10 10 10 12 12 12 13 15 16 16 16 17 18 18 18 19 20 20 20 21 22 22 22 25 25 25 28 28 28 29 3 4 5 4 5 5 15 21 6 17 30 17 30 30 20 14 24 24 15 19 19 16 12 13 17 17 16 9 19 19 18 9 21 21 20 24 29 29 26 27 27 29 30 30 28 108.0181 108.7828 107.4032 108.9667 111.8269 111.7228 120.1622 120.8688 109.6437 118.6409 116.6062 108.7689 103.6441 98.0938 160.6955 103.5999 95.8029 103.4349 102.0279 100.0208 83.7906 157.0107 163.0246 102.8151 102.694 93.2099 163.5542 97.6098 102.5904 100.7387 153.6354 100.2233 98.8572 103.0773 159.5382 103.3611 100.4887 95.2061 107.5078 96.5695 104.3038 102.9251 104.3003 102.6064 161.9625 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 18 10 10 25 5 18 10 10 25 5 9 14 24 27 30 9 14 24 27 30 20 25 22 28 28 20 25 22 28 28 1 1 1 2 10 1 1 1 2 10 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 161.8146 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 166.8348 163.3561 166.1738 172.1929 174.9318 175.7174 187.5261 173.9098 188.9071 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 3 4 5 2 4 5 2 2 2 3 3 3 4 4 4 1 1 1 6 30 1 1 6 6 17 17 20 20 16 16 11 11 14 14 11 11 24 24 7 7 19 19 15 19 13 19 13 15 12 12 8 13 7 9 8 9 23 24 14 14 26 26 27 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 5 5 5 5 5 5 5 5 5 8 8 8 8 10 10 10 10 10 10 10 10 18 18 18 18 12 12 12 12 12 12 13 13 16 16 18 18 20 20 22 22 25 25 25 25 28 28 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 15 21 17 17 17 28 28 28 28 28 28 16 16 20 20 22 22 22 22 25 25 25 25 20 20 20 20 13 13 15 15 19 19 16 16 17 17 19 19 21 21 29 29 28 28 28 28 29 29 15 15 15 21 21 21 6 17 30 6 17 30 6 17 30 12 20 16 16 16 27 29 27 29 27 29 13 17 9 21 23 29 23 29 26 27 26 27 8 21 8 21 16 16 2 2 18 18 8 17 5 5 12 12 3 3 28 28 29 30 29 30 22 22 102.7608 -139.0992 -18.0155 -61.6594 -179.6815 56.3155 -172.846 61.407 -55.5284 68.8124 -56.9347 -173.87 -53.6301 -179.3771 63.6875 -97.8802 23.8957 -23.7187 -149.8858 102.6583 68.3464 -36.521 -172.96 82.1727 -60.1125 -164.9798 57.2884 -39.0327 -65.123 39.9942 14.4322 -85.8228 118.461 18.206 -26.5005 79.1803 -123.4413 -17.7604 98.4829 -0.648 -4.6445 -103.7754 -17.5811 68.1375 80.3888 -18.5732 -78.6222 22.543 -64.2847 39.5115 59.6598 -44.2475 -34.8817 65.5152 -55.3395 47.4052 -49.7325 54.9141 24.4565 -80.5919 131.9034 26.8549 -67.9269 40.1932 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00031 0.00046 0.00048 0.00073 0.00090 0.00104 0.00127 0.00204 0.00225 0.00307 0.00360 0.00380 0.00461 0.00508 0.00575 0.00606 0.00659 0.00695 0.00747 0.00859 0.00876 0.00983 0.01088 0.01121 0.01222 0.01246 0.01306 0.01325 0.01384 0.01390 0.01488 0.01578 0.01637 0.01696 0.01815 0.01930 0.02011 0.02115 0.02153 0.02370 0.02523 0.02607 0.02726 0.03156 0.03247 0.03812 0.04382 0.04823 0.05417 0.05797 0.06239 0.06466 0.06927 0.07072 0.07659 0.08445 0.09105 0.10000 0.10729 0.11922 0.12727 0.21918 0.23718 0.24725 0.36676 0.42741 0.42822 0.44045 0.44753 0.45424 0.46134 0.46381 0.47256 0.47738 0.47915 0.48027 0.49038 0.50871 0.51303 0.51993 0.52536 0.53805 0.58998 1.05322 Angle between quadratic step and forces= 71.68 degrees. 1 2 3 0.00226526 0.00001298 0.00000000 0.00002254 0.00000420 0.00000420 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.72218 2.67723 2.66791 2.74997 3.57744 3.70466 1.81763 3.64554 3.67211 1.82491 1.84988 3.56005 3.60390 1.84590 1.82612 1.85768 3.51556 1.85892 1.83304 3.69028 3.46506 3.46198 1.83972 1.84525 1.83168 1.82935 1.85246 3.54479 1.83502 1.85479 3.48201 1.85096 1.83783 1.88527 1.89862 1.87454 1.90183 1.95175 1.94993 2.09723 2.10956 1.91364 2.07067 2.03516 1.89838 1.80893 1.71206 2.80467 1.80816 1.67208 1.80528 1.78072 1.74569 1.46242 2.74035 2.84532 1.79446 1.79235 1.62682 2.85456 1.70361 1.79054 1.75822 2.68144 1.74923 1.72538 1.79904 2.78447 1.80399 1.75386 1.66166 1.87637 1.68546 1.82044 1.79638 1.82038 1.79082 2.82678 2.82420 2.91182 2.85110 2.90028 3.00533 3.05314 3.06685 3.27295 3.03530 3.29705 1.79351 -2.42774 -0.31443 -1.07616 -3.13603 0.98289 -3.01673 1.07175 -0.96915 1.20100 -0.99370 -3.03460 -0.93602 -3.13072 1.11156 -1.70833 0.41706 -0.41397 -2.61600 1.79173 1.19287 -0.63741 -3.01872 1.43418 -1.04916 -2.87944 0.99987 -0.68125 -1.13661 0.69803 0.25189 -1.49789 2.06753 0.31775 -0.46252 1.38196 -2.15446 -0.30998 1.71885 -0.01131 -0.08106 -1.81122 -0.30685 1.18922 1.40305 -0.32416 -1.37222 0.39345 -1.12198 0.68961 1.04126 -0.77227 -0.60880 1.14346 -0.96586 0.82738 -0.86800 0.95843 0.42685 -1.40659 2.30215 0.46871 -1.18555 0.70150 0.00002 0.00001 -0.00003 0.00003 -0.00001 0.00000 -0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00003 -0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00018 -0.00012 -0.00021 0.00021 0.00112 0.00411 -0.00001 -0.00243 -0.00061 0.00008 -0.00004 0.00058 -0.00200 0.00012 0.00003 0.00004 -0.00017 0.00005 -0.00005 0.00285 -0.00049 -0.00006 0.00007 -0.00010 -0.00008 -0.00000 0.00002 0.00112 0.00001 0.00008 -0.00127 -0.00006 -0.00002 -0.00022 0.00017 -0.00016 0.00024 0.00006 -0.00009 0.00021 0.00216 0.00024 0.00072 -0.00023 0.00148 -0.00155 -0.00095 0.00003 0.00001 0.00041 0.00075 0.00010 -0.00159 -0.00032 0.00022 -0.00100 0.00141 0.00004 0.00090 -0.00028 -0.00048 -0.00017 0.00118 -0.00163 -0.00131 0.00003 -0.00015 -0.00540 -0.00003 0.00050 -0.00099 -0.00026 -0.00110 -0.00004 0.00060 0.00063 -0.00006 -0.00081 0.00122 0.00023 0.00012 0.00049 0.00073 0.00014 -0.00005 0.00007 0.00021 -0.00027 -0.00044 -0.00019 -0.00029 -0.00525 -0.00546 -0.00555 0.00304 0.00012 0.00105 0.00337 0.00046 0.00139 0.00309 0.00017 0.00111 0.00245 0.01368 -0.00003 -0.00233 -0.00064 -0.00031 -0.00119 -0.00109 -0.00198 -0.00045 -0.00134 0.00075 -0.00057 0.00270 0.00228 -0.00001 -0.00042 0.00013 -0.00027 0.00057 0.00017 0.00000 -0.00040 -0.00367 -0.00365 -0.00356 -0.00355 0.00016 -0.00048 -0.00122 0.00048 0.00006 0.00024 -0.00188 -0.00145 0.00253 0.00084 0.00295 0.00271 -0.00897 -0.01037 0.00154 0.00137 0.00096 0.00067 0.00051 0.00023 -0.00188 -0.00104 0.00018 -0.00012 -0.00021 0.00021 0.00112 0.00410 -0.00001 -0.00242 -0.00061 0.00008 -0.00004 0.00058 -0.00200 0.00012 0.00003 0.00004 -0.00017 0.00005 -0.00005 0.00285 -0.00049 -0.00006 0.00008 -0.00010 -0.00008 -0.00000 0.00002 0.00112 0.00001 0.00008 -0.00127 -0.00006 -0.00002 -0.00022 0.00016 -0.00016 0.00024 0.00005 -0.00008 0.00021 0.00214 0.00024 0.00072 -0.00023 0.00148 -0.00155 -0.00095 0.00002 0.00001 0.00041 0.00075 0.00010 -0.00159 -0.00033 0.00022 -0.00100 0.00141 0.00004 0.00090 -0.00028 -0.00048 -0.00017 0.00117 -0.00163 -0.00131 0.00001 -0.00013 -0.00541 -0.00003 0.00050 -0.00099 -0.00026 -0.00110 -0.00004 0.00060 0.00063 -0.00006 -0.00081 0.00122 0.00023 0.00012 0.00049 0.00073 0.00014 -0.00005 0.00007 0.00021 -0.00027 -0.00044 -0.00019 -0.00029 -0.00526 -0.00547 -0.00556 0.00304 0.00012 0.00105 0.00337 0.00045 0.00139 0.00309 0.00017 0.00110 0.00245 0.01367 -0.00003 -0.00233 -0.00064 -0.00031 -0.00120 -0.00109 -0.00198 -0.00045 -0.00134 0.00075 -0.00057 0.00270 0.00229 -0.00001 -0.00042 0.00013 -0.00027 0.00057 0.00017 0.00000 -0.00040 -0.00367 -0.00364 -0.00357 -0.00354 0.00016 -0.00048 -0.00122 0.00048 0.00007 0.00024 -0.00188 -0.00145 0.00253 0.00084 0.00295 0.00271 -0.00896 -0.01036 0.00154 0.00137 0.00096 0.00067 0.00051 0.00023 -0.00188 -0.00104 2.72235 2.67711 2.66770 2.75018 3.57857 3.70877 1.81763 3.64312 3.67150 1.82499 1.84985 3.56063 3.60191 1.84602 1.82615 1.85773 3.51539 1.85898 1.83299 3.69312 3.46458 3.46191 1.83979 1.84515 1.83160 1.82935 1.85248 3.54591 1.83504 1.85486 3.48074 1.85089 1.83781 1.88505 1.89878 1.87438 1.90207 1.95180 1.94985 2.09744 2.11170 1.91388 2.07139 2.03494 1.89986 1.80738 1.71111 2.80469 1.80817 1.67248 1.80603 1.78082 1.74411 1.46209 2.74057 2.84431 1.79588 1.79239 1.62772 2.85428 1.70313 1.79037 1.75939 2.67981 1.74792 1.72539 1.79890 2.77906 1.80396 1.75436 1.66067 1.87611 1.68436 1.82040 1.79699 1.82101 1.79076 2.82597 2.82542 2.91204 2.85122 2.90077 3.00607 3.05327 3.06680 3.27301 3.03551 3.29678 1.79307 -2.42793 -0.31472 -1.08142 -3.14150 0.97733 -3.01370 1.07187 -0.96810 1.20437 -0.99324 -3.03321 -0.93294 -3.13055 1.11266 -1.70589 0.43073 -0.41400 -2.61833 1.79108 1.19256 -0.63861 -3.01981 1.43221 -1.04961 -2.88078 1.00062 -0.68181 -1.13391 0.70032 0.25188 -1.49831 2.06767 0.31749 -0.46195 1.38212 -2.15445 -0.31038 1.71518 -0.01495 -0.08463 -1.81476 -0.30669 1.18874 1.40183 -0.32368 -1.37215 0.39369 -1.12386 0.68815 1.04379 -0.77143 -0.60585 1.14617 -0.97482 0.81702 -0.86645 0.95980 0.42781 -1.40592 2.30266 0.46893 -1.18743 0.70047 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000008 0.010388 0.002267 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.291298e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1079.7200095066 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0344865724 0.000000 1.440514 0.000000 1.416728 2.311865 0.000000 1.411798 2.319028 2.302271 0.000000 1.455221 2.333819 2.378623 2.373106 0.000000 1.995971 3.172153 2.646420 2.535097 0.961850 0.000000 3.321990 2.314946 3.201866 4.333679 4.159733 4.977090 0.000000 3.662100 3.759772 3.474093 5.049144 3.149290 3.628263 3.747182 0.000000 3.772207 3.495677 3.107290 5.075462 4.130862 4.733857 2.248865 2.270779 0.000000 3.956246 2.963744 5.126040 3.885501 4.472673 5.218305 4.380598 6.299898 6.172473 0.000000 3.150820 2.056125 4.228139 3.238312 3.840455 4.627194 3.497005 5.550920 5.279202 0.966342 0.000000 3.780547 2.835023 4.420014 4.928891 3.574680 4.496310 2.987194 3.079026 3.523014 4.026991 3.531334 0.000000 3.764420 3.157128 4.271085 5.030646 3.283504 4.115678 3.370984 2.262025 3.256926 4.779264 4.236626 0.983699 0.000000 4.180323 3.154771 5.402137 4.339425 4.406329 5.200063 4.512393 6.015831 6.139071 0.983042 1.531971 3.493454 4.257118 0.000000 2.898157 1.893101 3.671071 3.984231 2.876824 3.833817 2.594604 3.141864 3.425298 3.340172 2.730683 0.970005 1.518636 2.964443 0.000000 3.706576 3.785083 3.867333 5.036458 2.876080 3.376865 4.179161 0.978916 3.107135 6.022500 5.380020 2.766016 1.833633 5.623110 2.894218 0.000000 2.920691 3.229346 3.258068 4.177509 1.929137 2.416769 4.128914 1.524757 3.357236 5.498323 4.856810 2.884622 2.123651 5.174432 2.703137 0.973536 0.000000 4.010886 3.057358 3.814572 5.152921 4.619454 5.444545 0.965699 3.504329 1.907104 5.046394 4.224731 2.860765 3.154987 5.029788 2.785519 3.994453 4.171374 0.000000 3.991576 2.939715 4.081681 5.187231 4.348971 5.237009 1.515637 3.220652 2.298805 4.685766 3.955373 1.952810 2.334449 4.493137 2.084371 3.500621 3.734680 0.976465 0.000000 3.710428 3.799930 2.888494 5.016410 3.886354 4.323092 3.054810 1.883897 0.976808 6.642756 5.746372 3.988401 3.519874 6.604160 3.845578 2.826362 3.032610 2.848976 3.132013 0.000000 2.949643 3.278083 1.960424 4.172541 3.304248 3.670424 2.967338 2.247418 1.523850 6.223660 5.303524 4.134124 3.745395 6.290170 3.763830 3.048116 2.936843 3.073736 3.406487 0.969282 0.000000 3.709722 3.765296 5.030846 2.926806 3.891491 4.153721 5.969752 6.775379 7.182381 2.808137 2.983270 5.489505 5.840620 3.146740 4.658478 6.384706 5.549517 6.730703 6.431287 7.290741 6.628513 0.000000 2.968649 3.260146 4.206033 2.004839 3.341071 3.540602 5.494391 6.298686 6.596934 3.066770 2.936160 5.371477 5.649120 3.513620 4.467392 6.015357 5.141157 6.299654 6.109292 6.649337 5.916790 0.968052 0.000000 3.738991 3.419284 5.058649 3.152664 4.078488 4.538754 5.453877 6.679079 6.898833 1.860353 2.181342 5.018266 5.514769 2.297193 4.207955 6.318227 5.571198 6.207068 5.890005 7.135549 6.539452 0.980281 1.528615 0.000000 4.755202 3.880131 5.969696 5.246988 4.433769 5.222588 5.093617 5.551742 6.223531 2.796497 3.074179 2.909269 3.508539 1.831999 2.806667 4.932085 4.645933 5.333005 4.538556 6.606712 6.476478 4.122588 4.535043 3.564132 0.000000 4.548026 3.600652 5.618335 5.284103 4.204984 5.061914 4.494499 4.800078 5.465151 3.204714 3.219829 2.021178 2.645610 2.317223 2.141906 4.213943 4.073329 4.600503 3.738944 5.878629 5.856960 4.692459 4.937715 4.145450 0.971053 0.000000 4.354001 3.758416 5.643263 4.776535 3.832823 4.521559 5.321909 5.331146 6.248968 3.004674 3.211907 3.145130 3.525309 2.175092 2.897317 4.637248 4.211522 5.624835 4.868249 6.494657 6.282244 3.586224 3.993710 3.238995 0.981510 1.541835 0.000000 3.724563 3.777864 5.061279 3.904498 2.902139 3.264803 5.817601 5.223017 6.411631 3.728726 3.754192 4.062777 4.106908 3.286207 3.566884 4.514248 3.797549 6.249521 5.643631 6.404702 6.004197 2.823506 3.086342 3.015320 2.801955 3.165401 1.842600 0.000000 3.647868 3.728028 5.043987 3.484164 3.140072 3.447501 5.916564 5.805134 6.741478 3.299698 3.411144 4.571827 4.741522 3.071585 3.927956 5.200765 4.414150 6.475865 5.964261 6.768203 6.260072 1.875823 2.262073 2.193940 3.119059 3.631723 2.271993 0.979484 0.000000 2.902853 3.130825 4.174617 3.290876 1.943197 2.362828 5.166078 4.366542 5.570516 3.836145 3.611239 3.618594 3.535021 3.494863 3.048088 3.721119 2.924580 5.594102 5.053556 5.499097 5.073061 3.041186 2.995875 3.239744 3.140756 3.241382 2.286103 0.972538 1.523491 0.000000 BF3H17O9(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2552,-1.4965,-.0656;-.1217,-.3428,-.9178;-1.5156,-2.0893,-.3249;.7618,-2.4207,-.389;-.1468,-1.036,1.3106;-.1194,-1.7928,1.9036;-1.8934,.5327,-2.1233;-2.8647,.5441,1.4957;-3.5592,.2297,-.6432;2.4729,.7497,-1.8443;1.5861,.3667,-1.8165;-.7547,2.2495,.0399;-1.2733,2.0124,.8414;2.4188,1.5037,-1.2159;-.3678,1.3959,-.2104;-2.1338,.9144,2.0314;-1.4518,.2224,1.9701;-2.5515,1.2125,-1.9299;-2.0609,1.8243,-1.3481;-3.7794,-.3492,.1121;-3.1775,-1.1,-.0043;3.4467,-1.2778,-.1631;2.684,-1.8663,-.2578;3.2879,-.5898,-.8431;2.1269,2.6094,.2153;1.177,2.8092,.2411;2.2503,1.9279,.9107;2.342,.3518,1.8608;2.8857,-.2216,1.282;1.4545,-.0355,1.7699; 0.5948912 0.3832266 0.3279554 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 388 RedAO= T EigKep= 2.58D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.50039137808 -1012.50039138 1 1.009396622469e+03 -4.575805324575e+03 1.474222787794e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9347 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 90 IRICut= 225 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 90 NMatS0= 90 NMatT0= 0 NMatD0= 90 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 82.70% of shell-pairs survive, threshold= 0.20 IRatSp=83. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.14D-14 1.08D-09 XBig12= 4.71D+01 1.20D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.14D-14 1.08D-09 XBig12= 3.71D+00 2.72D-01. 90 vectors produced by pass 2 Test12= 2.14D-14 1.08D-09 XBig12= 4.01D-02 2.00D-02. 90 vectors produced by pass 3 Test12= 2.14D-14 1.08D-09 XBig12= 1.82D-04 1.16D-03. 90 vectors produced by pass 4 Test12= 2.14D-14 1.08D-09 XBig12= 3.24D-07 5.90D-05. 68 vectors produced by pass 5 Test12= 2.14D-14 1.08D-09 XBig12= 3.34D-10 1.63D-06. 6 vectors produced by pass 6 Test12= 2.14D-14 1.08D-09 XBig12= 2.56D-13 4.00D-08. 3 vectors produced by pass 7 Test12= 2.14D-14 1.08D-09 XBig12= 2.84D-16 2.36D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 527 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.502 0.235 94.879 -0.161 -0.663 91.552 114.680 -0.281 115.564 -0.432 -0.424 110.738 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9322.300S Tue Aug 1 18:58:03 2023 -24.55694 -24.54150 -24.54140 -19.03089 -19.02738 -19.02222 -19.01363 -19.00857 -19.00727 -19.00554 -19.00204 -19.00132 -6.75981 -1.10135 -1.06127 -1.05306 -0.92436 -0.91905 -0.91153 -0.90655 -0.90463 -0.89343 -0.89286 -0.88993 -0.87971 -0.48319 -0.44205 -0.43277 -0.43101 -0.42011 -0.41872 -0.41701 -0.41450 -0.40896 -0.40607 -0.39971 -0.39578 -0.33936 -0.32923 -0.32296 -0.31327 -0.30849 -0.30335 -0.30097 -0.29755 -0.28995 -0.28801 -0.28268 -0.27819 -0.27065 -0.26633 -0.25856 -0.22491 -0.22352 -0.21733 -0.21170 -0.20949 -0.20345 -0.20174 -0.19943 -0.19211 0.08277 0.10827 0.12207 0.12533 0.16621 0.17429 0.17455 0.18532 0.18763 0.21599 0.21991 0.22016 0.22656 0.23217 0.23462 0.24128 0.24308 0.25913 0.26136 0.26531 0.26977 0.27605 0.27918 0.28452 0.29045 0.29981 0.30273 0.30878 0.31137 0.31676 0.32012 0.32334 0.33231 0.33303 0.33692 0.34269 0.34540 0.34878 0.35304 0.35651 0.36160 0.36470 0.36863 0.37319 0.37800 0.38173 0.38470 0.38742 0.39089 0.39985 0.40541 0.41407 0.42263 0.42922 0.43738 0.45522 0.46267 0.46912 0.47738 0.49587 0.52073 0.52776 0.53034 0.55367 0.57010 0.57728 0.59389 0.59951 0.60624 0.61484 0.62077 0.62890 0.62952 0.63486 0.63869 0.65263 0.66317 0.66360 0.67152 0.68059 0.69029 0.70230 0.70556 0.71904 0.72645 0.74310 0.74818 0.75206 0.75438 0.78195 0.78775 0.79483 0.81914 0.86274 1.04180 1.06019 1.06820 1.07017 1.07914 1.08381 1.09030 1.10003 1.10236 1.11157 1.12275 1.12360 1.12915 1.14092 1.14499 1.14965 1.16083 1.16890 1.17543 1.18289 1.18396 1.19526 1.20221 1.21624 1.22509 1.24904 1.26057 1.27584 1.29863 1.34365 1.35056 1.36465 1.36806 1.37815 1.39202 1.40163 1.41234 1.42504 1.43043 1.44123 1.45143 1.46683 1.48209 1.48442 1.49268 1.50080 1.50377 1.51621 1.52094 1.52838 1.53089 1.54196 1.54671 1.55136 1.56273 1.57993 1.58706 1.59470 1.60649 1.61263 1.62203 1.62420 1.64201 1.66093 1.67584 1.69581 1.70370 1.72402 1.73813 1.74457 1.76642 1.78150 1.79218 1.80660 1.82474 1.82954 1.86354 1.87201 1.88310 1.88568 1.91247 1.91826 1.93634 1.96043 2.07653 2.12577 2.15144 2.20092 2.23956 2.25259 2.27533 2.28953 2.30195 2.31403 2.34144 2.34793 2.35407 2.38406 2.39726 2.41160 2.43440 2.44674 2.46407 2.47288 2.48854 2.50020 2.53512 2.68286 2.71703 2.73023 2.75594 2.76423 2.77463 2.77959 2.78851 2.79591 2.83802 2.84600 2.85817 2.87007 2.89281 2.89667 2.91562 2.95576 3.15862 3.19020 3.20499 3.21695 3.21910 3.22582 3.22989 3.24055 3.24315 3.25151 3.25927 3.26103 3.26489 3.26716 3.27445 3.29142 3.30348 3.32763 3.34476 3.43910 3.45222 3.45907 3.46314 3.46637 3.47553 3.48879 3.49842 3.61553 3.76770 3.79137 3.81639 3.81838 3.82346 3.84670 3.86473 3.88155 3.90300 3.90813 3.91237 3.92874 3.95190 3.95688 3.97190 3.98800 3.99955 4.01759 4.02330 4.03362 4.03411 4.04425 4.05068 4.05728 4.07961 4.08253 4.19185 4.31336 4.34416 4.45774 4.75560 4.76056 5.11951 5.12604 5.14461 5.14949 5.16293 5.17268 5.20191 5.23866 5.27083 5.40678 5.45785 5.46183 5.50574 5.51939 5.53009 5.55520 5.57857 5.60787 5.66542 5.73807 5.75693 5.76872 5.77586 5.78216 5.80470 5.82631 5.86892 6.44861 6.45188 6.50953 6.52524 6.54706 6.58810 6.65230 6.75244 6.76813 14.64827 50.00141 50.01572 50.02044 50.02543 50.02903 50.04064 50.05020 50.05526 50.07200 66.93393 66.95103 66.96336 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.952195 -0.487564 -0.410948 -0.408589 -0.836736 0.269135 0.273100 0.370731 0.362776 -0.658711 0.275440 -0.732178 0.397298 0.383180 0.307742 -0.712951 0.344706 -0.619532 0.342094 -0.665651 0.284714 -0.670662 0.284178 0.363057 -0.734638 0.344211 0.378909 -0.703945 0.357706 0.350932 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 22 25 28 B F F F O O O O O O O O O 0.952195 -0.487564 -0.410948 -0.408589 -0.567601 -0.000091 -0.027138 0.002486 -0.004338 -0.018162 -0.023427 -0.011517 0.004693 -1.00000 -6.47324988e-01 -9.80912627e-01 1.93311054e-01 1.00502036e+02 2.34565061e-01 9.48786845e+01 -1.61483463e-01 -6.62737092e-01 9.15522909e+01 -4.5634 -2.8855 -1.6468 -0.0005 0.0010 0.0011 34.2227 45.9276 56.5440 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.2169 45.9176 56.5415 58.8995 67.3094 73.5703 80.7714 85.2848 88.9789 114.0579 118.3796 141.0602 149.1445 149.4194 159.4893 166.7809 199.0993 203.7326 217.7030 225.2291 227.8633 241.8248 244.7338 256.0468 288.2948 350.5481 360.9535 383.2374 413.4253 441.8021 453.4570 470.0639 476.1147 491.3592 503.1368 522.5766 530.6415 537.9189 551.6490 587.1542 596.6747 621.5130 636.6482 663.5744 683.7520 734.7862 737.7902 742.7940 757.5669 777.1887 829.0236 834.7079 845.0574 920.1650 1008.1711 1027.9209 1043.6658 1056.3723 1158.5481 1696.0316 1698.1896 1712.9837 1715.8376 1717.5342 1721.9505 1727.2058 1734.2098 3430.3247 3451.1183 3508.6453 3521.8694 3549.0723 3564.8634 3586.6570 3618.2608 3653.9725 3679.1495 3703.7247 3737.6644 3755.7819 3774.4770 3804.4604 3824.6600 3866.9207 7.7116 6.2076 6.4863 8.0604 9.4923 7.6215 8.6670 8.4785 7.8494 6.6758 6.6123 6.4428 8.3278 7.0029 8.0652 7.3306 7.1401 6.9628 7.4579 7.2498 7.0938 7.7801 6.4967 6.4781 1.5692 3.0077 1.3476 1.7808 1.1932 1.0673 1.1431 1.4460 2.0441 1.2036 2.1458 2.0007 2.3972 1.0995 1.0988 1.0430 1.0566 1.0669 1.0677 1.0689 1.0592 1.1114 4.4974 1.1418 1.1025 1.0647 1.0827 1.0898 1.0618 2.3716 1.2480 1.6609 1.7595 8.5558 1.6627 1.0763 1.0765 1.0755 1.0720 1.0717 1.0741 1.0726 1.0696 1.0616 1.0615 1.0623 1.0622 1.0616 1.0615 1.0594 1.0594 1.0687 1.0677 1.0690 1.0645 1.0683 1.0668 1.0663 1.0677 1.0652 0.0053 0.0077 0.0122 0.0165 0.0253 0.0243 0.0333 0.0363 0.0366 0.0512 0.0546 0.0755 0.1091 0.0921 0.1209 0.1201 0.1668 0.1703 0.2083 0.2167 0.2170 0.2681 0.2293 0.2502 0.0768 0.2178 0.1034 0.1541 0.1202 0.1227 0.1385 0.1883 0.2730 0.1712 0.3200 0.3219 0.3977 0.1874 0.1970 0.2118 0.2216 0.2428 0.2550 0.2773 0.2918 0.3535 1.4424 0.3712 0.3728 0.3789 0.4384 0.4474 0.4468 1.1831 0.7474 1.0340 1.1292 5.6253 1.3149 1.8241 1.8291 1.8593 1.8595 1.8627 1.8765 1.8852 1.8952 7.3603 7.4490 7.7051 7.7627 7.8783 7.9481 8.0292 8.1714 8.4072 8.5155 8.6400 8.7622 8.8786 8.9545 9.0931 9.2021 9.3848 0.6073 1.5187 2.2200 0.2160 1.3763 1.1831 0.6797 0.8409 0.3160 2.2442 0.5591 3.0289 5.4516 2.5481 5.7721 7.1672 3.4939 15.1999 27.5791 43.2067 5.1685 25.5633 4.3178 18.3413 34.2167 18.0447 40.6920 16.1096 17.9784 16.2999 5.7390 8.0716 7.0574 30.6293 22.1226 23.4727 35.8138 9.6296 16.1589 21.7976 84.3135 174.1033 97.2170 101.1531 93.9775 183.2858 6.9186 134.4014 380.0131 94.2426 321.5686 236.4288 211.9923 432.6629 49.2977 269.4334 169.9885 417.5997 233.7889 194.1465 84.4442 23.3522 109.2934 33.3747 139.0706 171.9545 37.4621 135.0312 312.9217 806.0203 647.4468 539.0795 243.4381 644.5178 234.6632 558.1878 76.8283 236.8255 262.9635 329.7173 146.0301 228.8411 138.5462 41.6438 -0.00 0.04 -0.13 0.02 0.05 -0.11 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1012.5003914 3.126E-9 1.668E-5 0.2328284 0.2574421 -1012.2429493 -1012.2420051 -1012.3209181 -13.3865329,6.273644,7.1128889,9.467859,-1.9118495,4.6660691 C01 [X(B1F3H17O9)] 0.2252451 -1.1261994 0.3154803 1.9233953 -0.0390076 0.0056332 -0.0247192 1.7614947 -0.0990276 0.02266 -0.0352084 1.8200225 -0.6400839 -0.1200082 -0.0003769 -0.1316671 -1.103388 -0.0190065 0.0084099 -0.0853066 -0.5296212 -0.917008 0.2331704 -0.1940438 0.2440957 -0.6842668 0.1949675 -0.2106296 0.2015735 -0.6467172 -1.1046483 -0.0382147 0.2004344 -0.0557405 -0.5316407 0.082847 0.2228083 0.0701594 -0.5901003 -0.8624058 0.1053443 0.016755 0.1153818 -0.5726261 0.0004147 0.0050149 -0.0032384 -1.1549027 0.3073152 -0.0528432 0.003494 -0.0526545 0.2069376 -0.001613 0.015243 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oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction acidity/ CONF7 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1079.7200095066 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0344865724 0.000000 1.440514 0.000000 1.416728 2.311865 0.000000 1.411798 2.319028 2.302271 0.000000 1.455221 2.333819 2.378623 2.373106 0.000000 1.995971 3.172153 2.646420 2.535097 0.961850 0.000000 3.321990 2.314946 3.201866 4.333679 4.159733 4.977090 0.000000 3.662100 3.759772 3.474093 5.049144 3.149290 3.628263 3.747182 0.000000 3.772207 3.495677 3.107290 5.075462 4.130862 4.733857 2.248865 2.270779 0.000000 3.956246 2.963744 5.126040 3.885501 4.472673 5.218305 4.380598 6.299898 6.172473 0.000000 3.150820 2.056125 4.228139 3.238312 3.840455 4.627194 3.497005 5.550920 5.279202 0.966342 0.000000 3.780547 2.835023 4.420014 4.928891 3.574680 4.496310 2.987194 3.079026 3.523014 4.026991 3.531334 0.000000 3.764420 3.157128 4.271085 5.030646 3.283504 4.115678 3.370984 2.262025 3.256926 4.779264 4.236626 0.983699 0.000000 4.180323 3.154771 5.402137 4.339425 4.406329 5.200063 4.512393 6.015831 6.139071 0.983042 1.531971 3.493454 4.257118 0.000000 2.898157 1.893101 3.671071 3.984231 2.876824 3.833817 2.594604 3.141864 3.425298 3.340172 2.730683 0.970005 1.518636 2.964443 0.000000 3.706576 3.785083 3.867333 5.036458 2.876080 3.376865 4.179161 0.978916 3.107135 6.022500 5.380020 2.766016 1.833633 5.623110 2.894218 0.000000 2.920691 3.229346 3.258068 4.177509 1.929137 2.416769 4.128914 1.524757 3.357236 5.498323 4.856810 2.884622 2.123651 5.174432 2.703137 0.973536 0.000000 4.010886 3.057358 3.814572 5.152921 4.619454 5.444545 0.965699 3.504329 1.907104 5.046394 4.224731 2.860765 3.154987 5.029788 2.785519 3.994453 4.171374 0.000000 3.991576 2.939715 4.081681 5.187231 4.348971 5.237009 1.515637 3.220652 2.298805 4.685766 3.955373 1.952810 2.334449 4.493137 2.084371 3.500621 3.734680 0.976465 0.000000 3.710428 3.799930 2.888494 5.016410 3.886354 4.323092 3.054810 1.883897 0.976808 6.642756 5.746372 3.988401 3.519874 6.604160 3.845578 2.826362 3.032610 2.848976 3.132013 0.000000 2.949643 3.278083 1.960424 4.172541 3.304248 3.670424 2.967338 2.247418 1.523850 6.223660 5.303524 4.134124 3.745395 6.290170 3.763830 3.048116 2.936843 3.073736 3.406487 0.969282 0.000000 3.709722 3.765296 5.030846 2.926806 3.891491 4.153721 5.969752 6.775379 7.182381 2.808137 2.983270 5.489505 5.840620 3.146740 4.658478 6.384706 5.549517 6.730703 6.431287 7.290741 6.628513 0.000000 2.968649 3.260146 4.206033 2.004839 3.341071 3.540602 5.494391 6.298686 6.596934 3.066770 2.936160 5.371477 5.649120 3.513620 4.467392 6.015357 5.141157 6.299654 6.109292 6.649337 5.916790 0.968052 0.000000 3.738991 3.419284 5.058649 3.152664 4.078488 4.538754 5.453877 6.679079 6.898833 1.860353 2.181342 5.018266 5.514769 2.297193 4.207955 6.318227 5.571198 6.207068 5.890005 7.135549 6.539452 0.980281 1.528615 0.000000 4.755202 3.880131 5.969696 5.246988 4.433769 5.222588 5.093617 5.551742 6.223531 2.796497 3.074179 2.909269 3.508539 1.831999 2.806667 4.932085 4.645933 5.333005 4.538556 6.606712 6.476478 4.122588 4.535043 3.564132 0.000000 4.548026 3.600652 5.618335 5.284103 4.204984 5.061914 4.494499 4.800078 5.465151 3.204714 3.219829 2.021178 2.645610 2.317223 2.141906 4.213943 4.073329 4.600503 3.738944 5.878629 5.856960 4.692459 4.937715 4.145450 0.971053 0.000000 4.354001 3.758416 5.643263 4.776535 3.832823 4.521559 5.321909 5.331146 6.248968 3.004674 3.211907 3.145130 3.525309 2.175092 2.897317 4.637248 4.211522 5.624835 4.868249 6.494657 6.282244 3.586224 3.993710 3.238995 0.981510 1.541835 0.000000 3.724563 3.777864 5.061279 3.904498 2.902139 3.264803 5.817601 5.223017 6.411631 3.728726 3.754192 4.062777 4.106908 3.286207 3.566884 4.514248 3.797549 6.249521 5.643631 6.404702 6.004197 2.823506 3.086342 3.015320 2.801955 3.165401 1.842600 0.000000 3.647868 3.728028 5.043987 3.484164 3.140072 3.447501 5.916564 5.805134 6.741478 3.299698 3.411144 4.571827 4.741522 3.071585 3.927956 5.200765 4.414150 6.475865 5.964261 6.768203 6.260072 1.875823 2.262073 2.193940 3.119059 3.631723 2.271993 0.979484 0.000000 2.902853 3.130825 4.174617 3.290876 1.943197 2.362828 5.166078 4.366542 5.570516 3.836145 3.611239 3.618594 3.535021 3.494863 3.048088 3.721119 2.924580 5.594102 5.053556 5.499097 5.073061 3.041186 2.995875 3.239744 3.140756 3.241382 2.286103 0.972538 1.523491 0.000000 BF3H17O9(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2552,-1.4965,-.0656;-.1217,-.3428,-.9178;-1.5156,-2.0893,-.3249;.7618,-2.4207,-.389;-.1468,-1.036,1.3106;-.1194,-1.7928,1.9036;-1.8934,.5327,-2.1233;-2.8647,.5441,1.4957;-3.5592,.2297,-.6432;2.4729,.7497,-1.8443;1.5861,.3667,-1.8165;-.7547,2.2495,.0399;-1.2733,2.0124,.8414;2.4188,1.5037,-1.2159;-.3678,1.3959,-.2104;-2.1338,.9144,2.0314;-1.4518,.2224,1.9701;-2.5515,1.2125,-1.9299;-2.0609,1.8243,-1.3481;-3.7794,-.3492,.1121;-3.1775,-1.1,-.0043;3.4467,-1.2778,-.1631;2.684,-1.8663,-.2578;3.2879,-.5898,-.8431;2.1269,2.6094,.2153;1.177,2.8092,.2411;2.2503,1.9279,.9107;2.342,.3518,1.8608;2.8857,-.2216,1.282;1.4545,-.0355,1.7699; 0.5948912 0.3832266 0.3279554 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 388 RedAO= T EigKep= 2.58D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.50039137809 -1012.50039138 1 1.009396629687e+03 -4.575805333756e+03 1.474222789757e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.952196 -0.487564 -0.410949 -0.408589 -0.836736 0.269135 0.273100 0.370731 0.362776 -0.658711 0.275440 -0.732178 0.397298 0.383180 0.307742 -0.712951 0.344706 -0.619532 0.342094 -0.665651 0.284714 -0.670662 0.284178 0.363057 -0.734637 0.344211 0.378909 -0.703945 0.357706 0.350932 -1.00000 -1.6453 -2.4932 0.4913 3.0273 -138.0335 -104.8308 -99.9712 -1.3011 1.0035 -4.4501 -23.7550 9.4477 14.3073 -1.3011 1.0035 -4.4501 -0.8153 -30.1989 -9.0469 -22.7208 -6.8011 -0.1771 -3.8977 -35.5123 13.3938 -1.3743 -3149.7804 -1373.0228 -923.0598 31.1362 11.0999 -59.7287 -27.8589 10.9423 -4.2565 -723.0475 -694.6097 -343.4895 16.3807 -10.7747 25.5187 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-168 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF7 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5003914 RMSD=3.441e-09 Dipole=0.2252449,-1.1261988,0.315481 Quadrupole=-13.3865364,6.2736492,7.1128872,9.4678585,-1.911848,4.6660678 PG=C01 [X(B1F3H17O9)] 0 -0.3132132752 -1.2548562589 0.6579370021 0 0.0129193574 0.118630413 0.944733985 0 0.6334253308 -2.0769753053 1.3175682234 0 -1.5988964302 -1.5333407877 1.1704186008 0 -0.2614319809 -1.4219816045 -0.7867274058 0 -0.582410825 -2.2974611046 -1.0226602626 0 2.0031282986 0.7481690722 1.9455960671 0 2.8488232339 -1.1293252559 -1.1850886486 0 3.4068926109 -0.7178199967 0.9772383689 0 -1.9609195211 2.3294140469 0.9578564125 0 -1.2853528788 1.689401167 1.2182604481 0 1.5636375069 1.6506185508 -0.8679003548 0 1.9412702638 0.9293014566 -1.4199499852 0 -1.6358032041 2.6705896303 0.0951451467 0 0.8867877368 1.1804160114 -0.3563412628 0 2.3037516508 -0.7953094136 -1.9264431181 0 1.4117888853 -1.1088883463 -1.6944019478 0 2.8661983125 1.0033546204 1.5955043104 0 2.634113252 1.4353600131 0.7511157238 0 3.3797728468 -1.6005818851 0.5599265638 0 2.5406287238 -1.9675055906 0.877278863 0 -3.6556873551 0.2577361651 0.1084175656 0 -3.1706546831 -0.4580758449 0.5437113623 0 -3.2376602926 1.0672948471 0.4701069291 0 -0.9703602796 2.8787115235 -1.5989896593 0 -0.0159422793 2.7037126009 -1.5615003363 0 -1.3533577933 2.0555756425 -1.9719804989 0 -2.0492086862 0.3662435246 -2.2109867379 0 -2.7600847391 0.3249397237 -1.5384254844 0 -1.3726883866 -0.2267171628 -1.8414629021 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(BF3H17O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3132,-1.2549,.6579;.0129,.1186,.9447;.6334,-2.077,1.3176;-1.5989,-1.5333,1.1704;-.2614,-1.422,-.7867;-.5824,-2.2975,-1.0227;2.0031,.7482,1.9456;2.8488,-1.1293,-1.1851;3.4069,-.7178,.9772;-1.9609,2.3294,.9579;-1.2854,1.6894,1.2183;1.5636,1.6506,-.8679;1.9413,.9293,-1.42;-1.6358,2.6706,.0951;.8868,1.1804,-.3563;2.3038,-.7953,-1.9264;1.4118,-1.1089,-1.6944;2.8662,1.0034,1.5955;2.6341,1.4354,.7511;3.3798,-1.6006,.5599;2.5406,-1.9675,.8773;-3.6557,.2577,.1084;-3.1707,-.4581,.5437;-3.2377,1.0673,.4701;-.9704,2.8787,-1.599;-.0159,2.7037,-1.5615;-1.3534,2.0556,-1.972;-2.0492,.3662,-2.211;-2.7601,.3249,-1.5384;-1.3727,-.2267,-1.8415; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction acidity/ CONF7 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1079.7200095066 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0344865724 0.000000 1.440514 0.000000 1.416728 2.311865 0.000000 1.411798 2.319028 2.302271 0.000000 1.455221 2.333819 2.378623 2.373106 0.000000 1.995971 3.172153 2.646420 2.535097 0.961850 0.000000 3.321990 2.314946 3.201866 4.333679 4.159733 4.977090 0.000000 3.662100 3.759772 3.474093 5.049144 3.149290 3.628263 3.747182 0.000000 3.772207 3.495677 3.107290 5.075462 4.130862 4.733857 2.248865 2.270779 0.000000 3.956246 2.963744 5.126040 3.885501 4.472673 5.218305 4.380598 6.299898 6.172473 0.000000 3.150820 2.056125 4.228139 3.238312 3.840455 4.627194 3.497005 5.550920 5.279202 0.966342 0.000000 3.780547 2.835023 4.420014 4.928891 3.574680 4.496310 2.987194 3.079026 3.523014 4.026991 3.531334 0.000000 3.764420 3.157128 4.271085 5.030646 3.283504 4.115678 3.370984 2.262025 3.256926 4.779264 4.236626 0.983699 0.000000 4.180323 3.154771 5.402137 4.339425 4.406329 5.200063 4.512393 6.015831 6.139071 0.983042 1.531971 3.493454 4.257118 0.000000 2.898157 1.893101 3.671071 3.984231 2.876824 3.833817 2.594604 3.141864 3.425298 3.340172 2.730683 0.970005 1.518636 2.964443 0.000000 3.706576 3.785083 3.867333 5.036458 2.876080 3.376865 4.179161 0.978916 3.107135 6.022500 5.380020 2.766016 1.833633 5.623110 2.894218 0.000000 2.920691 3.229346 3.258068 4.177509 1.929137 2.416769 4.128914 1.524757 3.357236 5.498323 4.856810 2.884622 2.123651 5.174432 2.703137 0.973536 0.000000 4.010886 3.057358 3.814572 5.152921 4.619454 5.444545 0.965699 3.504329 1.907104 5.046394 4.224731 2.860765 3.154987 5.029788 2.785519 3.994453 4.171374 0.000000 3.991576 2.939715 4.081681 5.187231 4.348971 5.237009 1.515637 3.220652 2.298805 4.685766 3.955373 1.952810 2.334449 4.493137 2.084371 3.500621 3.734680 0.976465 0.000000 3.710428 3.799930 2.888494 5.016410 3.886354 4.323092 3.054810 1.883897 0.976808 6.642756 5.746372 3.988401 3.519874 6.604160 3.845578 2.826362 3.032610 2.848976 3.132013 0.000000 2.949643 3.278083 1.960424 4.172541 3.304248 3.670424 2.967338 2.247418 1.523850 6.223660 5.303524 4.134124 3.745395 6.290170 3.763830 3.048116 2.936843 3.073736 3.406487 0.969282 0.000000 3.709722 3.765296 5.030846 2.926806 3.891491 4.153721 5.969752 6.775379 7.182381 2.808137 2.983270 5.489505 5.840620 3.146740 4.658478 6.384706 5.549517 6.730703 6.431287 7.290741 6.628513 0.000000 2.968649 3.260146 4.206033 2.004839 3.341071 3.540602 5.494391 6.298686 6.596934 3.066770 2.936160 5.371477 5.649120 3.513620 4.467392 6.015357 5.141157 6.299654 6.109292 6.649337 5.916790 0.968052 0.000000 3.738991 3.419284 5.058649 3.152664 4.078488 4.538754 5.453877 6.679079 6.898833 1.860353 2.181342 5.018266 5.514769 2.297193 4.207955 6.318227 5.571198 6.207068 5.890005 7.135549 6.539452 0.980281 1.528615 0.000000 4.755202 3.880131 5.969696 5.246988 4.433769 5.222588 5.093617 5.551742 6.223531 2.796497 3.074179 2.909269 3.508539 1.831999 2.806667 4.932085 4.645933 5.333005 4.538556 6.606712 6.476478 4.122588 4.535043 3.564132 0.000000 4.548026 3.600652 5.618335 5.284103 4.204984 5.061914 4.494499 4.800078 5.465151 3.204714 3.219829 2.021178 2.645610 2.317223 2.141906 4.213943 4.073329 4.600503 3.738944 5.878629 5.856960 4.692459 4.937715 4.145450 0.971053 0.000000 4.354001 3.758416 5.643263 4.776535 3.832823 4.521559 5.321909 5.331146 6.248968 3.004674 3.211907 3.145130 3.525309 2.175092 2.897317 4.637248 4.211522 5.624835 4.868249 6.494657 6.282244 3.586224 3.993710 3.238995 0.981510 1.541835 0.000000 3.724563 3.777864 5.061279 3.904498 2.902139 3.264803 5.817601 5.223017 6.411631 3.728726 3.754192 4.062777 4.106908 3.286207 3.566884 4.514248 3.797549 6.249521 5.643631 6.404702 6.004197 2.823506 3.086342 3.015320 2.801955 3.165401 1.842600 0.000000 3.647868 3.728028 5.043987 3.484164 3.140072 3.447501 5.916564 5.805134 6.741478 3.299698 3.411144 4.571827 4.741522 3.071585 3.927956 5.200765 4.414150 6.475865 5.964261 6.768203 6.260072 1.875823 2.262073 2.193940 3.119059 3.631723 2.271993 0.979484 0.000000 2.902853 3.130825 4.174617 3.290876 1.943197 2.362828 5.166078 4.366542 5.570516 3.836145 3.611239 3.618594 3.535021 3.494863 3.048088 3.721119 2.924580 5.594102 5.053556 5.499097 5.073061 3.041186 2.995875 3.239744 3.140756 3.241382 2.286103 0.972538 1.523491 0.000000 BF3H17O9(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2552,-1.4965,-.0656;-.1217,-.3428,-.9178;-1.5156,-2.0893,-.3249;.7618,-2.4207,-.389;-.1468,-1.036,1.3106;-.1194,-1.7928,1.9036;-1.8934,.5327,-2.1233;-2.8647,.5441,1.4957;-3.5592,.2297,-.6432;2.4729,.7497,-1.8443;1.5861,.3667,-1.8165;-.7547,2.2495,.0399;-1.2733,2.0124,.8414;2.4188,1.5037,-1.2159;-.3678,1.3959,-.2104;-2.1338,.9144,2.0314;-1.4518,.2224,1.9701;-2.5515,1.2125,-1.9299;-2.0609,1.8243,-1.3481;-3.7794,-.3492,.1121;-3.1775,-1.1,-.0043;3.4467,-1.2778,-.1631;2.684,-1.8663,-.2578;3.2879,-.5898,-.8431;2.1269,2.6094,.2153;1.177,2.8092,.2411;2.2503,1.9279,.9107;2.342,.3518,1.8608;2.8857,-.2216,1.282;1.4545,-.0355,1.7699; 0.5948912 0.3832266 0.3279554 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 388 RedAO= T EigKep= 2.58D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.50039137809 -1012.50039138 1 1.009396629687e+03 -4.575805333756e+03 1.474222789757e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT4459.200S Tue Aug 1 19:08:51 2023 -24.55694 -24.54150 -24.54140 -19.03089 -19.02738 -19.02222 -19.01363 -19.00857 -19.00727 -19.00554 -19.00204 -19.00132 -6.75981 -1.10135 -1.06127 -1.05306 -0.92436 -0.91905 -0.91153 -0.90655 -0.90463 -0.89343 -0.89286 -0.88993 -0.87971 -0.48319 -0.44205 -0.43277 -0.43101 -0.42011 -0.41872 -0.41701 -0.41450 -0.40896 -0.40607 -0.39971 -0.39578 -0.33936 -0.32923 -0.32296 -0.31327 -0.30849 -0.30335 -0.30097 -0.29755 -0.28995 -0.28801 -0.28268 -0.27819 -0.27065 -0.26633 -0.25856 -0.22491 -0.22352 -0.21733 -0.21170 -0.20949 -0.20345 -0.20174 -0.19943 -0.19211 0.08277 0.10827 0.12207 0.12533 0.16621 0.17429 0.17455 0.18532 0.18763 0.21599 0.21991 0.22016 0.22656 0.23217 0.23462 0.24128 0.24308 0.25913 0.26136 0.26531 0.26977 0.27605 0.27918 0.28452 0.29045 0.29981 0.30273 0.30878 0.31137 0.31676 0.32012 0.32334 0.33231 0.33303 0.33692 0.34269 0.34540 0.34878 0.35304 0.35651 0.36160 0.36470 0.36863 0.37319 0.37800 0.38173 0.38470 0.38742 0.39089 0.39985 0.40541 0.41407 0.42263 0.42922 0.43738 0.45522 0.46267 0.46912 0.47738 0.49587 0.52073 0.52776 0.53034 0.55367 0.57010 0.57728 0.59389 0.59951 0.60624 0.61484 0.62077 0.62890 0.62952 0.63486 0.63869 0.65263 0.66317 0.66360 0.67152 0.68059 0.69029 0.70230 0.70556 0.71904 0.72645 0.74310 0.74818 0.75206 0.75438 0.78195 0.78775 0.79483 0.81914 0.86274 1.04180 1.06019 1.06820 1.07017 1.07914 1.08381 1.09030 1.10003 1.10236 1.11157 1.12275 1.12360 1.12915 1.14092 1.14499 1.14965 1.16083 1.16890 1.17543 1.18289 1.18396 1.19526 1.20221 1.21624 1.22509 1.24904 1.26057 1.27584 1.29863 1.34365 1.35056 1.36465 1.36806 1.37815 1.39202 1.40163 1.41234 1.42504 1.43043 1.44123 1.45143 1.46683 1.48209 1.48442 1.49268 1.50080 1.50377 1.51621 1.52094 1.52838 1.53089 1.54196 1.54671 1.55136 1.56273 1.57993 1.58706 1.59470 1.60649 1.61263 1.62203 1.62420 1.64201 1.66093 1.67584 1.69581 1.70370 1.72402 1.73813 1.74457 1.76642 1.78150 1.79218 1.80660 1.82474 1.82954 1.86354 1.87201 1.88310 1.88568 1.91247 1.91826 1.93634 1.96043 2.07653 2.12577 2.15144 2.20092 2.23956 2.25259 2.27533 2.28953 2.30195 2.31403 2.34144 2.34793 2.35407 2.38406 2.39726 2.41160 2.43440 2.44674 2.46407 2.47288 2.48854 2.50020 2.53512 2.68286 2.71703 2.73023 2.75594 2.76423 2.77463 2.77959 2.78851 2.79591 2.83802 2.84600 2.85817 2.87007 2.89281 2.89667 2.91562 2.95576 3.15862 3.19020 3.20499 3.21695 3.21910 3.22582 3.22989 3.24055 3.24315 3.25151 3.25927 3.26103 3.26489 3.26716 3.27445 3.29142 3.30348 3.32763 3.34476 3.43910 3.45222 3.45907 3.46314 3.46637 3.47553 3.48879 3.49842 3.61553 3.76770 3.79137 3.81639 3.81838 3.82346 3.84670 3.86473 3.88155 3.90300 3.90813 3.91237 3.92874 3.95190 3.95688 3.97190 3.98800 3.99955 4.01759 4.02330 4.03362 4.03411 4.04425 4.05068 4.05728 4.07961 4.08253 4.19185 4.31336 4.34416 4.45775 4.75560 4.76056 5.11951 5.12604 5.14461 5.14949 5.16293 5.17268 5.20191 5.23866 5.27083 5.40678 5.45785 5.46183 5.50574 5.51939 5.53009 5.55520 5.57857 5.60787 5.66542 5.73807 5.75693 5.76872 5.77586 5.78216 5.80470 5.82631 5.86892 6.44861 6.45188 6.50953 6.52524 6.54706 6.58810 6.65230 6.75244 6.76813 14.64827 50.00141 50.01572 50.02044 50.02543 50.02903 50.04064 50.05020 50.05526 50.07200 66.93393 66.95103 66.96336 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.952196 -0.487564 -0.410949 -0.408589 -0.836736 0.269135 0.273100 0.370731 0.362776 -0.658711 0.275440 -0.732178 0.397298 0.383180 0.307742 -0.712951 0.344706 -0.619532 0.342094 -0.665651 0.284714 -0.670662 0.284178 0.363057 -0.734637 0.344211 0.378909 -0.703945 0.357706 0.350932 -1.00000 -1.6453 -2.4932 0.4913 3.0273 -138.0335 -104.8308 -99.9712 -1.3011 1.0035 -4.4501 -23.7550 9.4477 14.3073 -1.3011 1.0035 -4.4501 -0.8153 -30.1989 -9.0469 -22.7208 -6.8011 -0.1771 -3.8977 -35.5123 13.3938 -1.3743 -3149.7804 -1373.0228 -923.0598 31.1362 11.0999 -59.7287 -27.8589 10.9423 -4.2565 -723.0475 -694.6097 -343.4895 16.3807 -10.7747 25.5187 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-168 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF7 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5003914 RMSD=3.441e-09 Dipole=0.2252449,-1.1261988,0.315481 Quadrupole=-13.3865364,6.2736492,7.1128872,9.4678585,-1.911848,4.6660678 PG=C01 [X(B1F3H17O9)] 0 -0.3132132752 -1.2548562589 0.6579370021 0 0.0129193574 0.118630413 0.944733985 0 0.6334253308 -2.0769753053 1.3175682234 0 -1.5988964302 -1.5333407877 1.1704186008 0 -0.2614319809 -1.4219816045 -0.7867274058 0 -0.582410825 -2.2974611046 -1.0226602626 0 2.0031282986 0.7481690722 1.9455960671 0 2.8488232339 -1.1293252559 -1.1850886486 0 3.4068926109 -0.7178199967 0.9772383689 0 -1.9609195211 2.3294140469 0.9578564125 0 -1.2853528788 1.689401167 1.2182604481 0 1.5636375069 1.6506185508 -0.8679003548 0 1.9412702638 0.9293014566 -1.4199499852 0 -1.6358032041 2.6705896303 0.0951451467 0 0.8867877368 1.1804160114 -0.3563412628 0 2.3037516508 -0.7953094136 -1.9264431181 0 1.4117888853 -1.1088883463 -1.6944019478 0 2.8661983125 1.0033546204 1.5955043104 0 2.634113252 1.4353600131 0.7511157238 0 3.3797728468 -1.6005818851 0.5599265638 0 2.5406287238 -1.9675055906 0.877278863 0 -3.6556873551 0.2577361651 0.1084175656 0 -3.1706546831 -0.4580758449 0.5437113623 0 -3.2376602926 1.0672948471 0.4701069291 0 -0.9703602796 2.8787115235 -1.5989896593 0 -0.0159422793 2.7037126009 -1.5615003363 0 -1.3533577933 2.0555756425 -1.9719804989 0 -2.0492086862 0.3662435246 -2.2109867379 0 -2.7600847391 0.3249397237 -1.5384254844 0 -1.3726883866 -0.2267171628 -1.8414629021 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(BF3H17O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3132,-1.2549,.6579;.0129,.1186,.9447;.6334,-2.077,1.3176;-1.5989,-1.5333,1.1704;-.2614,-1.422,-.7867;-.5824,-2.2975,-1.0227;2.0031,.7482,1.9456;2.8488,-1.1293,-1.1851;3.4069,-.7178,.9772;-1.9609,2.3294,.9579;-1.2854,1.6894,1.2183;1.5636,1.6506,-.8679;1.9413,.9293,-1.42;-1.6358,2.6706,.0951;.8868,1.1804,-.3563;2.3038,-.7953,-1.9264;1.4118,-1.1089,-1.6944;2.8662,1.0034,1.5955;2.6341,1.4354,.7511;3.3798,-1.6006,.5599;2.5406,-1.9675,.8773;-3.6557,.2577,.1084;-3.1707,-.4581,.5437;-3.2377,1.0673,.4701;-.9704,2.8787,-1.599;-.0159,2.7037,-1.5615;-1.3534,2.0556,-1.972;-2.0492,.3662,-2.211;-2.7601,.3249,-1.5384;-1.3727,-.2267,-1.8415; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point acidity/ CONF7 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 738 A 660 A 660 941 738 61 61 1079.7200095066 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0344865724 0.000000 1.440514 0.000000 1.416728 2.311865 0.000000 1.411798 2.319028 2.302271 0.000000 1.455221 2.333819 2.378623 2.373106 0.000000 1.995971 3.172153 2.646420 2.535097 0.961850 0.000000 3.321990 2.314946 3.201866 4.333679 4.159733 4.977090 0.000000 3.662100 3.759772 3.474093 5.049144 3.149290 3.628263 3.747182 0.000000 3.772207 3.495677 3.107290 5.075462 4.130862 4.733857 2.248865 2.270779 0.000000 3.956246 2.963744 5.126040 3.885501 4.472673 5.218305 4.380598 6.299898 6.172473 0.000000 3.150820 2.056125 4.228139 3.238312 3.840455 4.627194 3.497005 5.550920 5.279202 0.966342 0.000000 3.780547 2.835023 4.420014 4.928891 3.574680 4.496310 2.987194 3.079026 3.523014 4.026991 3.531334 0.000000 3.764420 3.157128 4.271085 5.030646 3.283504 4.115678 3.370984 2.262025 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3.071585 3.927956 5.200765 4.414150 6.475865 5.964261 6.768203 6.260072 1.875823 2.262073 2.193940 3.119059 3.631723 2.271993 0.979484 0.000000 2.902853 3.130825 4.174617 3.290876 1.943197 2.362828 5.166078 4.366542 5.570516 3.836145 3.611239 3.618594 3.535021 3.494863 3.048088 3.721119 2.924580 5.594102 5.053556 5.499097 5.073061 3.041186 2.995875 3.239744 3.140756 3.241382 2.286103 0.972538 1.523491 0.000000 BF3H17O9(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2552,-1.4965,-.0656;-.1217,-.3428,-.9178;-1.5156,-2.0893,-.3249;.7618,-2.4207,-.389;-.1468,-1.036,1.3106;-.1194,-1.7928,1.9036;-1.8934,.5327,-2.1233;-2.8647,.5441,1.4957;-3.5592,.2297,-.6432;2.4729,.7497,-1.8443;1.5861,.3667,-1.8165;-.7547,2.2495,.0399;-1.2733,2.0124,.8414;2.4188,1.5037,-1.2159;-.3678,1.3959,-.2104;-2.1338,.9144,2.0314;-1.4518,.2224,1.9701;-2.5515,1.2125,-1.9299;-2.0609,1.8243,-1.3481;-3.7794,-.3492,.1121;-3.1775,-1.1,-.0043;3.4467,-1.2778,-.1631;2.684,-1.8663,-.2578;3.2879,-.5898,-.8431;2.1269,2.6094,.2153;1.177,2.8092,.2411;2.2503,1.9279,.9107;2.342,.3518,1.8608;2.8857,-.2216,1.282;1.4545,-.0355,1.7699; 0.5948912 0.3832266 0.3279554 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 660 RedAO= T EigKep= 4.44D-05 NBF= 660 NBsUse= 660 1.00D-06 EigRej= -1.00D+00 NBFU= 660 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 731 731 731 731 731 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.50692426732 -1012.55087868062 -0.043954413292 -1012.55114599327 -0.000267312653 -1012.55161587452 -0.000469881247 -1012.55164787989 -0.000032005376 -1012.55164916104 -0.000001281152 -1012.55164928757 -0.000000126530 -1012.55164930947 -0.000000021892 -1012.55164930965 -0.000000000179 -1012.55164930981 -0.000000000164 -1012.55164931 10 1.009232122370e+03 -4.576251124323e+03 1.474781829710e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414475332 LenY= 1413929950 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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5.39495 5.41254 5.41967 5.42446 5.43252 5.43484 5.44045 5.44960 5.45196 5.45697 5.46088 5.47073 5.49019 5.50989 5.52337 5.53318 5.55254 5.55648 5.56866 5.57188 5.57654 5.59320 5.62949 5.66731 5.67862 5.70353 5.70882 5.71424 5.71705 5.72077 5.72738 5.73002 5.73703 5.74565 5.75746 5.76301 5.77510 5.78328 5.79971 5.80584 5.82021 5.84856 5.86179 5.88944 5.89444 5.91437 5.92031 5.94347 5.96153 5.96908 5.97636 6.01815 6.07811 6.18163 6.54827 6.62530 6.63736 6.68034 6.70339 6.72582 6.75388 6.76151 6.76219 6.76560 6.79801 6.83946 6.85335 6.87286 6.88434 6.96196 6.98477 7.02232 7.04151 7.07503 7.08154 7.11077 7.11856 7.12320 7.12798 7.12840 7.13768 7.16097 7.17540 7.18717 7.19374 7.20227 7.20973 7.21410 7.23162 7.23856 7.24943 7.26433 7.35471 7.44852 7.48582 7.48792 7.55724 7.57184 7.76415 8.15477 8.18770 14.47222 14.47283 14.47499 14.48508 14.48806 14.49075 14.49314 14.49581 14.49923 14.50529 14.50655 14.50917 14.51252 14.52214 14.53068 14.53836 14.54605 14.55301 14.55900 14.56398 14.56710 14.57764 14.58164 14.59632 14.60949 14.62966 14.70384 14.76187 14.77796 14.79519 14.79689 14.80517 14.80862 14.81090 14.81278 14.84345 15.11007 15.19701 15.20065 15.20739 15.20911 15.20978 15.21311 15.21563 15.21820 16.12205 19.45500 19.46526 19.48098 19.49601 19.50794 19.51910 19.53344 19.55745 19.57504 19.59043 19.62876 19.68241 19.70061 19.73519 19.75472 50.12660 50.14827 50.15048 50.15788 50.16397 50.16773 50.16934 50.18436 50.28209 67.09779 67.18077 67.19175 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.231575 -0.418274 -0.534108 -0.497072 -0.911891 0.233872 0.254438 0.341441 0.335152 -0.657830 0.279036 -0.784073 0.365925 0.369847 0.381350 -0.713684 0.365336 -0.591001 0.324572 -0.641252 0.292513 -0.642084 0.283788 0.342453 -0.682948 0.309173 0.356470 -0.708173 0.331199 0.384249 -1.00000 -1.5449 -2.2159 0.4756 2.7428 -135.0492 -103.6983 -98.9126 -1.3779 0.9230 -4.2954 -22.4958 8.8551 13.6407 -1.3779 0.9230 -4.2954 0.1546 -27.6505 -8.8376 -21.8851 -4.9281 -0.1421 -3.7578 -33.7581 12.9892 -1.5952 -3084.7489 -1359.6329 -913.0973 27.6608 9.9090 -56.8983 -28.0079 10.5228 -2.4422 -712.9078 -682.5709 -342.0990 13.4847 -10.5897 23.8626 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-168 LAMSABHI 01-Aug-2023 0 Single Point acidity/ CONF7 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5516493 RMSD=3.090e-09 Dipole=0.2299967,-1.0187887,0.2713952 Quadrupole=-12.6107094,5.8923344,6.718375,9.0169372,-1.8301856,4.5367754 PG=C01 [X(B1F3H17O9)] 0 -0.3132132752 -1.2548562589 0.6579370021 0 0.0129193574 0.118630413 0.944733985 0 0.6334253308 -2.0769753053 1.3175682234 0 -1.5988964302 -1.5333407877 1.1704186008 0 -0.2614319809 -1.4219816045 -0.7867274058 0 -0.582410825 -2.2974611046 -1.0226602626 0 2.0031282986 0.7481690722 1.9455960671 0 2.8488232339 -1.1293252559 -1.1850886486 0 3.4068926109 -0.7178199967 0.9772383689 0 -1.9609195211 2.3294140469 0.9578564125 0 -1.2853528788 1.689401167 1.2182604481 0 1.5636375069 1.6506185508 -0.8679003548 0 1.9412702638 0.9293014566 -1.4199499852 0 -1.6358032041 2.6705896303 0.0951451467 0 0.8867877368 1.1804160114 -0.3563412628 0 2.3037516508 -0.7953094136 -1.9264431181 0 1.4117888853 -1.1088883463 -1.6944019478 0 2.8661983125 1.0033546204 1.5955043104 0 2.634113252 1.4353600131 0.7511157238 0 3.3797728468 -1.6005818851 0.5599265638 0 2.5406287238 -1.9675055906 0.877278863 0 -3.6556873551 0.2577361651 0.1084175656 0 -3.1706546831 -0.4580758449 0.5437113623 0 -3.2376602926 1.0672948471 0.4701069291 0 -0.9703602796 2.8787115235 -1.5989896593 0 -0.0159422793 2.7037126009 -1.5615003363 0 -1.3533577933 2.0555756425 -1.9719804989 0 -2.0492086862 0.3662435246 -2.2109867379 0 -2.7600847391 0.3249397237 -1.5384254844 0 -1.3726883866 -0.2267171628 -1.8414629021