Gaussian 16 GINC-CIBELES12 LAMSABHI Optimization acidity/ CONF139 water 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 scrf=(smd,Solvent=Water) 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:-.721,-1.27,-.8529;-.2168,-.2847,-1.7549;-2.1209,-1.2226,-.8901;-.2766,-2.5199,-1.3334;-.3039,-1.0379,.5062;.648,-1.1332,.6112;1.4693,1.3577,1.6597;-1.5287,2.5463,-1.0953;2.8897,-1.3046,-.6618;-3.2127,1.9964,-1.1645;-3.3134,1.787,-.2105;2.6394,.421,-1.0572;2.5595,.7549,-.1363;-3.1094,1.1344,-1.5801;1.728,.3449,-1.3637;-.5773,2.7551,-.9677;-.1247,2.0342,-1.4175;2.4196,1.1711,1.5859;2.517,.2571,1.9217;2.9631,-2.23,-.341;2.1115,-2.6214,-.5629;-.4866,1.5252,1.516;-.4656,.5984,1.195;-.4739,2.048,.6847;-3.2904,1.3558,1.512;-2.3271,1.4647,1.6389;-3.4068,.4021,1.4496;2.7188,-1.5169,2.3274;2.8177,-1.8422,1.4074;1.8286,-1.7837,2.5775; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228673/Gau-27583.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228673/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/wat #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization acidity/ CONF139 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 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 1 1 1 1 2 5 5 7 7 8 8 9 9 10 10 11 12 12 13 16 16 18 19 20 20 22 22 22 25 25 28 28 2 3 4 5 15 6 23 18 22 10 16 12 20 11 14 25 13 15 18 17 24 19 28 21 29 23 24 26 26 27 29 30 1.4278 1.4011 1.4109 1.4405 2.0813 0.9624 1.7828 0.9713 1.9683 1.7729 0.9823 1.7879 0.9822 0.9819 0.9624 1.7758 0.9829 0.9645 1.7772 0.9627 1.8003 0.9786 1.831 0.9631 1.7968 0.981 0.9821 1.8455 0.9778 0.9628 0.9808 0.9623 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 6 8 8 11 9 9 13 8 8 17 7 7 13 9 9 21 7 7 23 23 24 11 11 26 19 19 29 1 1 1 1 1 1 2 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 22 22 22 22 22 25 25 25 28 28 28 3 4 5 4 5 5 15 6 23 23 11 14 14 13 15 15 17 24 24 13 19 19 21 29 29 23 24 24 26 26 26 27 27 29 30 30 108.2225 106.5574 112.4953 109.61 107.9915 111.8902 114.8375 111.9252 119.0878 97.957 97.2145 101.111 103.8609 97.5872 97.2672 104.3466 103.6235 95.2414 96.1846 101.2831 104.5187 96.0836 103.9762 96.2186 103.9065 85.5425 95.409 103.0373 90.6968 94.9703 96.4035 100.1419 103.7582 97.1534 102.9576 104.1924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 18 10 12 10 12 2 18 7 5 16 22 20 18 10 12 10 12 2 18 7 5 16 22 20 7 8 9 11 13 15 19 22 23 24 26 29 7 8 9 11 13 15 19 22 23 24 26 29 22 16 20 25 18 12 28 26 22 22 25 28 22 16 20 25 18 12 28 26 22 22 25 28 4 1 1 1 1 7 1 23 8 1 3 3 4 1 1 1 1 7 1 23 8 1 3 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 169.9398 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.9819 176.5376 174.4798 177.2427 176.997 175.4869 176.2394 177.8296 170.7557 168.9681 177.2629 183.3213 184.8458 186.4032 175.967 174.1105 165.0523 174.2751 170.2042 185.2917 183.4203 185.1231 186.7574 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 3 4 5 2 2 3 3 4 4 1 1 1 1 1 6 6 6 11 11 14 14 8 8 14 14 9 9 15 15 13 13 15 15 8 8 8 17 17 17 13 13 19 19 7 7 13 13 9 9 21 21 23 23 24 24 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 16 16 16 16 16 16 18 18 18 18 18 18 18 18 20 20 20 20 22 22 22 22 2 2 2 5 5 5 5 5 5 12 12 22 22 22 22 22 22 16 16 16 16 25 25 25 25 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 22 22 28 28 28 28 28 28 28 28 25 25 25 25 15 15 15 6 23 6 23 6 23 9 13 7 24 26 7 24 26 17 24 17 24 26 27 26 27 7 19 7 19 21 29 21 29 7 23 26 7 23 26 23 24 23 24 29 30 29 30 19 30 19 30 11 27 11 27 157.6032 -84.5895 38.3743 -65.5397 47.7064 175.0968 -71.6571 54.3813 167.6273 37.6207 -59.619 -117.1782 -22.9137 72.7977 2.2501 96.5146 -167.7741 109.4371 12.9559 4.3728 -92.1084 -10.153 -114.9025 92.0327 -12.7168 -107.4535 -1.7571 -9.003 96.6933 105.6179 0.8342 0.4548 -104.3289 163.0787 76.6109 -14.3961 59.1738 -27.294 -118.301 57.6161 -45.0211 -39.7292 -142.3663 102.7621 -3.0639 0.6582 -105.1679 1.4834 105.6532 -103.9816 0.1881 -84.9625 15.3468 18.0031 118.3124 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1055.0857272280 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= 1.68D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Berny optimization. local minimum Step number 30 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00143 0.00296 0.00334 0.00350 0.00397 0.00420 0.00507 0.00549 0.00644 0.00888 0.00959 0.01230 0.01448 0.01533 0.01783 0.01937 0.02204 0.02655 0.02801 0.03119 0.03400 0.03630 0.03875 0.04151 0.04456 0.04525 0.04709 0.04759 0.04994 0.05164 0.05284 0.05478 0.05687 0.05841 0.05967 0.06068 0.06188 0.06235 0.06400 0.06613 0.06741 0.06791 0.07048 0.07171 0.07381 0.07692 0.08041 0.08134 0.08712 0.08897 0.09130 0.09448 0.09904 0.10402 0.11112 0.12846 0.13542 0.13727 0.18008 0.18765 0.21184 0.35621 0.37016 0.40413 0.43403 0.44555 0.46440 0.48272 0.48468 0.48995 0.49544 0.50647 0.50965 0.51346 0.52193 0.52578 0.54758 0.54844 0.54869 0.54983 0.55215 0.57603 0.63963 0.96219 -2.73146361e-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 2.74043 2.68267 2.69040 2.70593 3.56051 1.82328 3.35444 1.84880 3.53705 3.50497 1.85418 3.44936 1.85752 1.85289 1.83437 3.47046 1.85902 1.83454 3.41867 1.83318 3.58017 1.85284 3.47725 1.83123 3.41449 1.86103 1.85093 3.42659 1.85751 1.82381 1.85904 1.82423 1.86484 1.85643 1.96374 1.90882 1.90623 1.96056 2.07728 1.94538 2.04158 1.74747 1.70963 1.64436 1.82927 1.70924 1.62253 1.81865 1.79536 1.59485 1.59203 1.72288 1.83061 1.67434 1.81068 1.67533 1.90978 1.56221 1.86107 1.79230 1.66834 1.70325 1.61683 1.93099 1.83414 1.74385 1.91682 1.83278 2.97860 2.92279 3.01625 3.08057 3.04507 3.10293 3.08508 3.23055 3.15075 2.83569 2.97671 3.11268 3.15869 3.22459 3.24849 2.98391 3.05548 2.90512 3.00628 2.68712 3.23879 3.27501 3.26879 3.31554 2.92181 -1.32375 0.82991 -1.35691 0.63853 2.85851 -1.42923 0.73750 2.73295 0.58499 -1.10606 -1.87938 -0.02429 1.71681 0.20375 2.05884 -2.48324 2.00130 0.41734 0.16967 -1.41429 -0.59591 -2.45250 1.06039 -0.79621 -1.86000 -0.01650 -0.22187 1.62163 1.90967 -0.01388 0.08769 -1.83586 2.81136 1.24399 -0.42588 1.01312 -0.55425 -2.22412 1.06086 -0.72331 -0.62998 -2.41415 1.64092 -0.26768 -0.09295 -2.00155 0.15317 2.11551 -1.69261 0.26972 -1.05412 0.86775 0.74461 2.66648 -0.00003 -0.00003 -0.00002 0.00007 -0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00000 -0.00002 -0.00003 -0.00002 0.00005 -0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00003 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00003 0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00004 0.00002 0.00002 0.00001 0.00000 0.00002 0.00000 -0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00003 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00014 -0.00002 -0.00026 -0.00005 -0.00084 0.00002 -0.00045 -0.00056 -0.00001 -0.00027 0.00002 -0.00004 -0.00004 -0.00027 0.00001 0.00001 0.00030 -0.00004 -0.00063 -0.00003 0.00006 -0.00004 0.00023 0.00009 -0.00002 0.00037 -0.00004 -0.00002 -0.00005 0.00001 0.00002 0.00004 -0.00005 -0.00004 -0.00008 0.00011 -0.00055 0.00027 0.00014 0.00001 -0.00028 -0.00024 -0.00003 0.00024 -0.00014 -0.00015 0.00013 0.00023 0.00061 -0.00039 -0.00001 -0.00045 -0.00011 0.00013 0.00036 -0.00004 0.00073 -0.00002 -0.00005 -0.00092 0.00030 0.00084 0.00004 0.00026 -0.00011 -0.00016 0.00024 0.00018 -0.00033 -0.00023 -0.00002 0.00039 -0.00002 -0.00009 -0.00028 0.00006 0.00045 -0.00062 -0.00021 -0.00015 0.00008 -0.00018 -0.00012 0.00054 0.00064 0.00022 -0.00023 -0.00057 0.00016 0.00032 0.00007 0.00005 0.00017 -0.00058 -0.00027 -0.00053 -0.00022 -0.00049 -0.00018 -0.00026 -0.00054 -0.00001 0.00078 -0.00026 0.00045 0.00124 0.00020 0.00066 0.00003 0.00073 0.00009 -0.00016 -0.00040 -0.00054 -0.00078 0.00028 0.00015 0.00016 0.00003 0.00016 -0.00021 0.00032 -0.00004 0.00004 0.00006 0.00012 -0.00003 -0.00001 0.00005 -0.00021 -0.00020 0.00030 0.00031 -0.00014 -0.00007 0.00032 0.00040 0.00008 -0.00014 0.00017 -0.00005 -0.00003 0.00103 -0.00012 0.00093 -0.00007 -0.00007 -0.00002 0.00012 -0.00030 0.00002 -0.00009 -0.00004 0.00022 0.00016 0.00001 -0.00005 -0.00002 0.00003 0.00000 -0.00025 -0.00003 0.00001 0.00014 0.00000 -0.00032 0.00002 -0.00010 0.00001 0.00005 -0.00001 0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00004 0.00007 -0.00006 0.00002 0.00001 -0.00008 -0.00017 -0.00017 0.00017 -0.00004 -0.00008 0.00007 -0.00004 0.00017 0.00008 0.00011 -0.00005 0.00024 0.00008 0.00006 -0.00005 0.00001 -0.00002 -0.00006 0.00003 0.00014 0.00023 -0.00005 0.00002 -0.00001 0.00006 0.00010 0.00000 0.00000 -0.00018 -0.00001 -0.00041 0.00008 0.00021 0.00047 0.00003 0.00010 0.00035 0.00015 -0.00002 0.00016 -0.00012 0.00037 -0.00004 0.00051 0.00020 0.00011 -0.00002 0.00011 -0.00053 -0.00025 0.00014 -0.00014 0.00038 -0.00014 -0.00010 -0.00003 -0.00011 0.00021 0.00015 0.00019 0.00013 0.00021 0.00015 0.00025 0.00005 -0.00018 0.00007 0.00007 -0.00036 -0.00011 -0.00011 -0.00006 -0.00012 -0.00003 -0.00009 -0.00025 -0.00036 -0.00013 -0.00025 -0.00040 -0.00043 -0.00027 -0.00030 0.00023 0.00022 0.00009 0.00009 -0.00007 -0.00024 -0.00027 0.00001 -0.00017 -0.00019 -0.00005 0.00000 -0.00001 0.00003 -0.00004 -0.00002 -0.00010 -0.00008 -0.00002 -0.00012 -0.00003 -0.00013 0.00014 0.00021 0.00008 0.00016 -0.00007 -0.00004 -0.00016 0.00010 -0.00056 -0.00002 -0.00093 -0.00001 -0.00023 -0.00040 -0.00000 -0.00032 0.00000 -0.00001 -0.00003 -0.00052 -0.00002 0.00002 0.00043 -0.00004 -0.00095 -0.00002 -0.00004 -0.00003 0.00028 0.00008 -0.00000 0.00039 -0.00004 -0.00003 -0.00003 0.00001 0.00006 0.00011 -0.00011 -0.00003 -0.00006 0.00003 -0.00072 0.00010 0.00031 -0.00003 -0.00036 -0.00017 -0.00007 0.00041 -0.00007 -0.00003 0.00007 0.00047 0.00068 -0.00032 -0.00006 -0.00044 -0.00013 0.00007 0.00040 0.00010 0.00096 -0.00007 -0.00004 -0.00092 0.00036 0.00094 0.00004 0.00026 -0.00029 -0.00017 -0.00017 0.00027 -0.00011 0.00024 0.00000 0.00049 0.00033 0.00006 -0.00029 0.00022 0.00033 -0.00025 -0.00024 0.00036 0.00029 -0.00008 -0.00014 0.00065 0.00011 -0.00003 -0.00010 -0.00071 0.00054 0.00017 -0.00003 0.00002 0.00006 -0.00037 -0.00012 -0.00034 -0.00009 -0.00029 -0.00003 -0.00001 -0.00048 -0.00019 0.00084 -0.00019 0.00009 0.00112 0.00009 0.00060 -0.00009 0.00070 0.00001 -0.00041 -0.00076 -0.00067 -0.00103 -0.00011 -0.00028 -0.00010 -0.00027 0.00039 0.00001 0.00041 0.00004 -0.00003 -0.00018 -0.00015 -0.00002 -0.00018 -0.00014 -0.00026 -0.00020 0.00028 0.00035 -0.00019 -0.00009 0.00022 0.00032 0.00006 -0.00026 0.00014 -0.00018 0.00011 0.00124 -0.00003 0.00109 2.74036 2.68263 2.69024 2.70602 3.55995 1.82326 3.35351 1.84879 3.53682 3.50457 1.85418 3.44903 1.85752 1.85288 1.83434 3.46994 1.85900 1.83457 3.41910 1.83314 3.57922 1.85283 3.47722 1.83120 3.41477 1.86110 1.85093 3.42698 1.85747 1.82378 1.85901 1.82424 1.86491 1.85654 1.96364 1.90879 1.90617 1.96059 2.07655 1.94548 2.04189 1.74745 1.70927 1.64420 1.82920 1.70965 1.62246 1.81862 1.79543 1.59532 1.59272 1.72255 1.83055 1.67391 1.81055 1.67540 1.91018 1.56230 1.86203 1.79223 1.66831 1.70233 1.61718 1.93193 1.83417 1.74411 1.91653 1.83261 2.97843 2.92305 3.01614 3.08080 3.04507 3.10342 3.08541 3.23061 3.15045 2.83591 2.97704 3.11243 3.15845 3.22496 3.24877 2.98384 3.05534 2.90577 3.00639 2.68709 3.23869 3.27430 3.26933 3.31571 2.92177 -1.32373 0.82997 -1.35728 0.63841 2.85817 -1.42932 0.73722 2.73291 0.58499 -1.10654 -1.87957 -0.02345 1.71662 0.20384 2.05997 -2.48315 2.00190 0.41725 0.17037 -1.41428 -0.59632 -2.45327 1.05972 -0.79723 -1.86011 -0.01678 -0.22197 1.62136 1.91006 -0.01387 0.08810 -1.83582 2.81133 1.24380 -0.42602 1.01310 -0.55443 -2.22426 1.06060 -0.72351 -0.62969 -2.41380 1.64073 -0.26778 -0.09273 -2.00123 0.15323 2.11525 -1.69248 0.26954 -1.05401 0.86899 0.74457 2.66757 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000014 0.001566 0.000466 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.321593e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 2 5 5 7 7 8 8 9 9 10 10 11 12 12 13 16 16 18 19 20 20 22 22 22 25 25 28 28 2 3 4 5 15 6 23 18 22 10 16 12 20 11 14 25 13 15 18 17 24 19 28 21 29 23 24 26 26 27 29 30 1.4502 1.4196 1.4237 1.4319 1.8841 0.9648 1.7751 0.9783 1.8717 1.8548 0.9812 1.8253 0.983 0.9805 0.9707 1.8365 0.9837 0.9708 1.8091 0.9701 1.8945 0.9805 1.8401 0.969 1.8069 0.9848 0.9795 1.8133 0.983 0.9651 0.9838 0.9653 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 4 1 1 1 6 8 8 11 9 9 13 8 8 17 7 7 13 9 9 21 7 7 23 23 24 11 11 26 19 19 29 1 1 1 1 1 1 2 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 22 22 22 22 22 25 25 25 28 28 28 3 4 5 4 5 5 15 6 23 23 11 14 14 13 15 15 17 24 24 13 19 19 21 29 29 23 24 24 26 26 26 27 27 29 30 30 106.8477 106.3658 112.5142 109.3673 109.2189 112.3318 119.0193 111.462 116.974 100.1229 97.9545 94.215 104.8096 97.9321 92.9641 104.201 102.8665 91.3784 91.2168 98.7135 104.8862 95.9329 103.7443 95.9892 109.4224 89.5078 106.6313 102.6911 95.589 97.5892 92.6374 110.6376 105.0883 99.9154 109.8257 105.0108 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 18 10 12 10 12 2 18 7 5 16 22 20 18 10 12 10 12 2 18 7 5 16 22 7 8 9 11 13 15 19 22 23 24 26 29 7 8 9 11 13 15 19 22 23 24 26 22 16 20 25 18 12 28 26 22 22 25 28 22 16 20 25 18 12 28 26 22 22 25 4 1 1 1 1 7 1 23 8 1 3 3 4 1 1 1 1 7 1 23 8 1 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 170.6611 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 167.4634 172.8184 176.5034 174.4696 177.7846 176.7621 185.0968 180.5244 162.473 170.553 178.3435 180.9795 184.7555 186.1246 170.9657 175.0664 166.4512 172.247 153.9605 185.5691 187.6445 187.288 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 3 4 5 2 2 3 3 4 4 1 1 1 1 1 6 6 6 11 11 14 14 8 8 14 14 9 9 15 15 13 13 15 15 8 8 8 17 17 17 13 13 19 19 7 7 13 13 9 9 21 21 23 23 24 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 16 16 16 16 16 16 18 18 18 18 18 18 18 18 20 20 20 20 22 22 22 2 2 2 5 5 5 5 5 5 12 12 22 22 22 22 22 22 16 16 16 16 25 25 25 25 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 22 22 28 28 28 28 28 28 28 28 25 25 25 15 15 15 6 23 6 23 6 23 9 13 7 24 26 7 24 26 17 24 17 24 26 27 26 27 7 19 7 19 21 29 21 29 7 23 26 7 23 26 23 24 23 24 29 30 29 30 19 30 19 30 11 27 11 167.4073 -75.8453 47.5501 -77.7454 36.5852 163.7808 -81.8887 42.2557 156.5863 33.5177 -63.3726 -107.6806 -1.3917 98.3659 11.6742 117.963 -142.2793 114.6661 23.912 9.7215 -81.0326 -34.143 -140.5181 60.7558 -45.6192 -106.57 -0.9454 -12.7121 92.9126 109.4161 -0.7952 5.0243 -105.1871 161.0791 71.2752 -24.4009 58.0476 -31.7564 -127.4325 60.7827 -41.4427 -36.095 -138.3204 94.0175 -15.3372 -5.3259 -114.6806 8.7763 121.2099 -96.9796 15.454 -60.3965 49.7186 42.6629 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0334944584 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 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:-.721,-1.27,-.8529;-.2168,-.2847,-1.7549;-2.1209,-1.2226,-.8901;-.2766,-2.5199,-1.3334;-.3039,-1.0379,.5062;.648,-1.1332,.6112;1.4693,1.3577,1.6597;-1.5287,2.5463,-1.0953;2.8897,-1.3046,-.6618;-3.2127,1.9964,-1.1645;-3.3134,1.787,-.2105;2.6394,.421,-1.0572;2.5595,.7549,-.1363;-3.1094,1.1344,-1.5801;1.728,.3449,-1.3637;-.5773,2.7551,-.9677;-.1247,2.0342,-1.4175;2.4196,1.1711,1.5859;2.517,.2571,1.9217;2.9631,-2.23,-.341;2.1115,-2.6213,-.5629;-.4866,1.5252,1.516;-.4656,.5984,1.195;-.4739,2.0479,.6847;-3.2905,1.3558,1.512;-2.3271,1.4647,1.6389;-3.4068,.4021,1.4496;2.7188,-1.5169,2.3274;2.8177,-1.8422,1.4074;1.8286,-1.7837,2.5775; 0.000000 1.427772 0.000000 1.401131 2.291908 0.000000 1.410893 2.275364 2.297979 0.000000 1.440528 2.384849 2.298942 2.362464 0.000000 2.009158 2.658273 3.150971 2.561145 0.962419 0.000000 4.244527 4.147316 5.103849 5.200305 3.195957 2.824664 0.000000 3.908321 3.189144 3.820624 5.224035 4.112331 4.603127 4.241545 0.000000 3.616007 3.447565 5.016491 3.457465 3.411017 2.583715 3.807223 5.877040 0.000000 4.120030 3.811473 3.410136 5.389407 4.523195 5.277564 5.505085 1.772927 6.956237 0.000000 4.059348 4.033131 3.307811 5.388160 4.189355 4.989536 5.153310 2.131839 6.945563 0.981941 0.000000 3.767421 3.023653 5.038760 4.150687 3.638112 3.027388 3.102953 4.678765 1.787932 6.061376 6.165921 0.000000 3.921193 3.377666 5.136600 4.494578 3.438945 2.788871 2.185740 4.565283 2.151001 5.993087 5.963375 0.982879 0.000000 3.466172 3.226721 2.647402 4.630289 4.116128 4.905327 5.613495 2.174220 6.540808 0.962447 1.530791 5.816441 5.862199 0.000000 2.977726 2.081314 4.182760 3.496698 3.088359 2.692969 3.199069 3.940074 2.136172 5.213255 5.368969 0.964498 1.538214 4.906236 0.000000 4.029236 3.160660 4.267337 5.296149 4.078444 4.371838 3.611718 0.982328 5.347394 2.749519 2.999481 3.975265 3.811988 3.068090 3.358581 0.000000 3.404710 2.345149 3.856105 4.557415 3.629139 3.839958 3.530950 1.528805 4.561288 3.098625 3.418486 3.220580 3.237719 3.121670 2.507801 0.962694 0.000000 4.665894 4.497889 5.698825 5.423613 3.669238 3.065711 0.971283 4.966788 3.376688 6.322146 6.039396 2.756263 1.777240 6.371456 3.140249 4.243977 4.029724 0.000000 4.529372 4.613501 5.621869 5.109944 3.411474 2.672708 1.541963 5.541655 3.041733 6.736433 6.393778 2.985946 2.117759 6.684967 3.379981 4.915589 4.613740 0.978611 0.000000 3.841449 3.986881 5.211854 3.400708 3.579483 2.733092 4.371107 6.599881 0.982214 7.528727 7.453090 2.765101 3.019085 7.052000 3.033460 6.146414 5.373735 3.946661 3.391867 0.000000 3.151739 3.507360 4.469503 2.511385 3.079716 2.394812 4.602784 6.343392 1.532753 7.073359 6.999091 3.127115 3.432484 6.511402 3.096314 6.024868 5.234964 4.369781 3.824018 0.963135 0.000000 3.671496 3.747980 4.001333 4.952370 2.760890 3.028684 1.968323 2.991236 4.914278 3.852178 3.322700 4.196721 3.549935 4.076514 3.819766 2.773023 2.999248 2.928559 3.285437 5.426867 5.316556 0.000000 2.783953 3.089306 3.225502 4.019046 1.782773 2.139990 2.129900 3.188976 4.281100 3.881782 3.390868 3.839929 3.308801 3.870172 3.379889 3.056252 3.000452 2.967400 3.088774 4.702779 4.483192 0.980973 0.000000 3.665255 3.385114 3.986091 4.997690 3.095695 3.374003 2.281077 2.128175 4.936278 3.305056 2.988678 3.920951 3.398170 3.593012 3.456153 1.800292 2.131024 3.154958 3.699044 5.582710 5.481177 0.982122 1.536732 0.000000 4.369151 4.776097 3.712972 5.674529 3.957343 4.745268 4.762061 3.364397 7.070910 2.753247 1.775804 6.529739 6.107348 3.105314 5.871707 3.932952 4.366266 5.713551 5.924621 7.443047 7.021666 2.808969 2.941707 3.016019 0.000000 4.033256 4.362494 3.695959 5.377361 3.411625 4.081199 3.797945 3.046760 6.338557 2.987671 2.120584 5.746627 5.247227 3.329119 5.168506 3.394221 3.809989 4.756069 5.000312 6.749625 6.422208 1.845550 2.100571 2.164416 0.977796 0.000000 3.912881 4.573423 3.125298 5.106942 3.548387 4.415972 4.973271 3.821136 6.856872 3.068064 2.163901 6.545231 6.183490 3.131098 5.855270 4.402887 4.653584 5.878498 5.944277 7.121084 6.606250 3.129378 2.958644 3.448962 0.962751 1.526676 0.000000 4.691272 5.177005 5.819070 4.835309 3.561335 2.716756 3.204776 6.801874 3.001636 7.727860 7.331048 3.901006 3.355076 7.501095 4.251225 6.322322 5.892376 2.804429 1.830959 2.772906 3.153221 4.493013 3.987180 5.059673 6.710292 5.901260 6.478836 0.000000 4.237839 4.651245 5.481990 4.188842 3.347193 2.417491 3.481535 6.664307 2.139099 7.597065 7.306102 3.350838 3.032233 7.274356 3.694596 6.188823 5.627060 3.044666 2.182133 1.796844 2.233414 4.719027 4.096587 5.146861 6.895459 6.120283 6.616834 0.980830 0.000000 4.304975 5.020029 5.285650 4.502180 3.065026 2.383980 3.292417 6.596193 3.442219 7.328518 6.852985 4.327771 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1.546480 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:-.0356,1.5644,-.3675;-.0104,1.3671,1.069;-1.2939,2.1418,-.6816;.9987,2.4973,-.6624;.1146,.3385,-1.0921;1.0344,.0476,-1.1068;.7296,-2.4549,.428;-2.7488,.0103,1.4877;3.0738,.5455,.633;-3.6552,.6568,.0043;-3.6365,-.1627,-.5339;2.1476,-.2171,2.0086;1.9769,-1.0906,1.5895;-2.9035,1.181,-.3158;1.3462,.2977,1.8211;-2.0869,-.3145,2.1351;-1.3375,.2859,1.9976;1.6803,-2.5871,.6171;2.1432,-2.2771,-.1897;3.4504,.9054,-.2006;2.7886,1.55,-.4929;-1.0174,-1.9051,.0419;-.6578,-1.1037,-.4032;-1.3872,-1.542,.873;-3.4409,-1.8097,-1.3224;-2.5625,-1.9552,-.9058;-3.2592,-1.7159,-2.2656;3.1202,-1.5075,-1.5458;3.2724,-.6155,-1.1599;2.5532,-1.355,-2.3121; 0.5793372 0.3607529 0.3012660 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= 1.68D-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 -6.71271885e-02 7.62961776e-01 -1.34939358e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 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 0.002472121 0.001508864 0.005539935 0.004513844 0.008056309 -0.003477732 -0.009963060 0.001194785 -0.001341844 0.003344638 -0.008818552 -0.002739919 0.000376283 0.001690644 0.003688789 0.002945253 -0.001190984 -0.000076473 -0.004354023 0.001507941 0.000310717 -0.002025326 -0.000066056 -0.000457452 0.000289179 0.002149414 -0.000990562 -0.000872128 0.002940735 -0.001039858 -0.000654464 -0.000088172 0.002044674 0.002668746 -0.000503708 -0.000999838 0.000275456 0.001271920 0.001677756 0.000512129 -0.003615345 -0.002029294 -0.005195518 -0.000453023 -0.001999134 0.000789587 0.003177342 0.001187187 0.002595469 -0.003739699 -0.002230763 0.002440652 0.001286913 -0.000549609 0.000740586 -0.002089734 0.001310380 0.001939819 -0.000728666 0.001478893 -0.003495670 -0.002100283 -0.001379621 0.000823119 0.001532615 0.001961184 -0.000082731 -0.002856842 -0.001270714 0.000147216 0.000941531 -0.000205757 -0.002317753 0.002060550 0.000311152 0.003857270 0.000583835 0.000520407 -0.001331841 -0.003438980 0.000326673 0.001863543 0.001722983 0.001208215 0.000540539 -0.001009260 -0.002683545 -0.002842933 -0.000927077 0.001906152 0.009963060 0.002651982 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.59583769046 -1012.59583862420 -0.000000933739 -1012.59583860891 0.000000015288 -1012.59583864365 -0.000000034735 -1012.59583864384 -0.000000000187 -1012.59583864384 -0.000000000005 -1012.59583864 6 1.009307084835e+03 -4.543640078736e+03 1.457523331127e+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) PT27135.200S Tue Aug 1 12:16:50 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 0.983925 -0.495222 -0.456140 -0.453044 -0.834005 0.311020 0.396442 0.410554 0.405376 -0.724731 0.414395 -0.753079 0.427612 0.312513 0.314403 -0.726942 0.310648 -0.828543 0.414235 -0.712799 0.302684 -0.874096 0.431100 0.420180 -0.713936 0.408108 0.307482 -0.702969 0.402696 0.302133 -1.00000 -24.64504 -24.64466 -24.64201 -19.12289 -19.12230 -19.11979 -19.11869 -19.11668 -19.11623 -19.11531 -19.11460 -19.11162 -6.85351 -1.19686 -1.15498 -1.15204 -1.02221 -1.01848 -1.00967 -1.00706 -1.00651 -1.00351 -0.99932 -0.99325 -0.98858 -0.57553 -0.53666 -0.53355 -0.53287 -0.52773 -0.52633 -0.52326 -0.52105 -0.51870 -0.51411 -0.49681 -0.49243 -0.43485 -0.42603 -0.42290 -0.41769 -0.41242 -0.40901 -0.40401 -0.39887 -0.39583 -0.39240 -0.38771 -0.38108 -0.37866 -0.36934 -0.35643 -0.32414 -0.32333 -0.32031 -0.31971 -0.31736 -0.31593 -0.31519 -0.31296 -0.31027 -0.00426 0.02199 0.02809 0.03224 0.06387 0.07500 0.08063 0.08282 0.08808 0.10802 0.11827 0.12046 0.12411 0.13092 0.13738 0.14489 0.14717 0.14937 0.16008 0.16496 0.16927 0.17370 0.17732 0.18338 0.18521 0.19273 0.19703 0.20393 0.21123 0.21716 0.22339 0.22733 0.23079 0.23907 0.24031 0.24904 0.25201 0.25331 0.25920 0.26758 0.26829 0.27067 0.27213 0.27541 0.27863 0.28171 0.28350 0.28751 0.29208 0.30150 0.30817 0.31387 0.31988 0.32839 0.33425 0.34693 0.36454 0.37276 0.38786 0.40699 0.41091 0.42232 0.42695 0.43625 0.46241 0.48256 0.48928 0.49361 0.50953 0.51742 0.52315 0.52883 0.53523 0.54005 0.55245 0.55649 0.56074 0.57230 0.57490 0.58186 0.59003 0.60328 0.60778 0.62446 0.63286 0.64460 0.65073 0.66258 0.66854 0.67872 0.68955 0.70772 0.72147 0.78601 0.93949 0.94971 0.96160 0.96589 0.97081 0.98262 0.98777 0.99168 1.01169 1.01803 1.02251 1.03304 1.04745 1.05578 1.06214 1.06526 1.07134 1.08034 1.08374 1.08926 1.09836 1.10504 1.11024 1.11926 1.12763 1.14356 1.16597 1.19004 1.19513 1.22776 1.25322 1.25892 1.26898 1.27673 1.29653 1.30519 1.31445 1.31818 1.33332 1.33779 1.34496 1.35019 1.36516 1.36907 1.37481 1.38222 1.38875 1.39502 1.40354 1.40505 1.43265 1.43778 1.44499 1.44951 1.45563 1.46428 1.47339 1.47850 1.48613 1.51312 1.51771 1.52989 1.54957 1.55594 1.56235 1.59200 1.59369 1.60571 1.61234 1.63382 1.63985 1.67269 1.68021 1.69506 1.70895 1.72135 1.74170 1.74746 1.76724 1.77760 1.78746 1.80854 1.82894 1.87684 1.99746 2.03994 2.04512 2.05506 2.10617 2.14766 2.16971 2.19944 2.20374 2.22855 2.25019 2.27628 2.28489 2.30318 2.32286 2.34501 2.37541 2.38033 2.39693 2.42051 2.43983 2.49943 2.52066 2.60238 2.61781 2.64921 2.66462 2.69630 2.71280 2.71736 2.73120 2.73620 2.74909 2.76263 2.77344 2.78158 2.79742 2.80712 2.82693 2.86149 3.07308 3.07960 3.08854 3.09712 3.10693 3.11508 3.12686 3.12870 3.13806 3.14431 3.14779 3.15331 3.16179 3.16548 3.16952 3.19386 3.21415 3.21940 3.24655 3.30835 3.31075 3.33250 3.34302 3.35131 3.35394 3.35887 3.39452 3.54455 3.68333 3.68628 3.71133 3.72096 3.73608 3.75784 3.77558 3.78690 3.80218 3.80708 3.82314 3.84654 3.85428 3.85930 3.87243 3.89535 3.90998 3.91208 3.92422 3.93091 3.93283 3.94453 3.94522 3.95076 3.95998 3.98665 4.09514 4.21502 4.22556 4.35625 4.64815 4.66500 5.01766 5.02272 5.02874 5.03782 5.05378 5.06359 5.07139 5.13035 5.21080 5.31870 5.35115 5.35908 5.40086 5.42649 5.43790 5.44624 5.46819 5.48875 5.58204 5.66240 5.67121 5.69222 5.69690 5.71023 5.72389 5.74469 5.75891 6.32441 6.33221 6.41042 6.42641 6.43922 6.46455 6.53429 6.65284 6.66699 14.55915 49.87986 49.90769 49.91131 49.91352 49.92591 49.93599 49.95033 49.96004 49.97823 66.83773 66.85861 66.86596 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 1.036362 -0.509152 -0.451735 -0.464258 -0.808634 0.322068 0.401961 0.378301 0.397306 -0.741174 0.409561 -0.747063 0.413501 0.319904 0.305662 -0.730879 0.326195 -0.818558 0.413097 -0.733103 0.312849 -0.847415 0.438799 0.391144 -0.730664 0.404318 0.313491 -0.693167 0.394267 0.297017 -1.00000 2.52316658e-02 -2.82604282e-01 -2.58557607e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0641 -0.7183 -6.5719 6.6113 -144.9448 -118.4382 -93.3729 5.6755 0.9511 9.1130 -26.0262 0.4805 25.5457 5.6755 0.9511 9.1130 5.6880 36.7127 -74.1315 -14.3316 25.0095 -29.2912 -11.6674 -2.1653 -1.5520 -3.1209 -3699.4191 -1561.3320 -799.9113 12.4508 72.3710 46.5903 42.4833 35.3188 68.0503 -856.4718 -621.9641 -345.8651 -21.0797 -12.5836 29.8220 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.5958386 6.233E-9 2.213E-5 -13.7008871,1.1772321,12.523655,9.5350329,-11.2477457,-6.4375293 C01 [X(B1F3H17O9)] -1.0255983 -1.6064166 1.7701071 0.000013841 -0.000004699 -0.000118658 -0.000002969 -0.000015222 0.000021220 0.000030075 -0.000010966 0.000007932 -0.000002380 0.000002223 0.000030649 -0.000017621 0.000025282 0.000071873 0.000019308 0.000009650 -0.000005454 0.000019470 -0.000007171 0.000026456 0.000010972 -0.000001657 -0.000031567 -0.000003658 -0.000008313 -0.000000956 -0.000030180 0.000006250 -0.000031267 0.000012478 0.000004127 0.000014299 0.000005123 -0.000011341 0.000037744 0.000012149 0.000013075 -0.000014476 0.000007176 -0.000012383 0.000002711 -0.000021902 -0.000020541 -0.000006652 0.000015281 -0.000007587 0.000043208 -0.000008346 -0.000000785 -0.000010541 -0.000015149 0.000034825 0.000000890 -0.000023758 -0.000022534 0.000008745 0.000009590 0.000008051 0.000014160 0.000001767 -0.000003655 -0.000001945 0.000031267 -0.000006417 -0.000004511 -0.000012779 -0.000015633 -0.000015850 -0.000027589 0.000016317 -0.000031190 -0.000010379 -0.000014465 -0.000033682 -0.000004791 0.000001802 -0.000007865 -0.000002010 0.000014732 0.000000993 0.000020127 0.000017820 0.000023080 -0.000008762 -0.000001674 0.000002837 -0.000016349 0.000010888 0.000007817 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:-.4796,-1.091,-1.1205;.2009,-.0169,-1.8178;-1.8426,-1.0384,-1.5138;.1005,-2.304,-1.5886;-.3945,-.961,.303;.4689,-1.2392,.6319;1.3985,1.358,1.681;-1.7299,2.3206,-1.2492;2.8969,-1.2989,-.6072;-3.3004,1.3754,-.9663;-3.3383,1.4641,.0095;2.8384,.5004,-.909;2.6971,.7894,.0206;-2.891,.5089,-1.1209;1.944,.4593,-1.2842;-.8016,2.632,-1.3132;-.3324,1.8474,-1.6376;2.3422,1.114,1.7646;2.3356,.174,2.0434;2.7924,-2.2446,-.3604;1.9476,-2.4957,-.7632;-.4182,1.6071,1.3056;-.4662,.6836,.9671;-.4645,2.1398,.485;-3.15,1.7671,1.811;-2.1694,1.7188,1.7627;-3.4152,.9888,2.3163;2.4456,-1.6398,2.333;2.5524,-1.9531,1.4065;1.5868,-1.9791,2.6142; Gaussian 16 GINC-CIBELES12 LAMSABHI Optimization acidity/ CONF139 water 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:-.4796,-1.091,-1.1205;.2009,-.0169,-1.8178;-1.8426,-1.0384,-1.5138;.1005,-2.304,-1.5886;-.3945,-.961,.303;.4689,-1.2392,.6319;1.3985,1.358,1.681;-1.7299,2.3206,-1.2492;2.8969,-1.2989,-.6072;-3.3004,1.3754,-.9663;-3.3383,1.4641,.0095;2.8384,.5004,-.909;2.6971,.7894,.0206;-2.891,.5089,-1.1209;1.944,.4593,-1.2842;-.8016,2.632,-1.3132;-.3324,1.8474,-1.6376;2.3422,1.114,1.7646;2.3356,.174,2.0434;2.7924,-2.2446,-.3604;1.9476,-2.4957,-.7632;-.4182,1.6071,1.3056;-.4662,.6836,.9671;-.4645,2.1398,.485;-3.15,1.7671,1.811;-2.1694,1.7188,1.7627;-3.4152,.9888,2.3163;2.4456,-1.6398,2.333;2.5524,-1.953,1.4065;1.5868,-1.9791,2.6142; Optimization acidity/ CONF139 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 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/water/CONF139/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 1 1 1 1 2 5 5 7 7 8 8 9 9 10 10 11 12 12 13 16 16 18 19 20 20 22 22 22 25 25 28 28 2 3 4 5 15 6 23 18 22 10 16 12 20 11 14 25 13 15 18 17 24 19 28 21 29 23 24 26 26 27 29 30 1.4502 1.4196 1.4237 1.4319 1.8841 0.9648 1.7751 0.9783 1.8717 1.8548 0.9812 1.8253 0.983 0.9805 0.9707 1.8365 0.9837 0.9708 1.8091 0.9701 1.8945 0.9805 1.8401 0.969 1.8069 0.9848 0.9795 1.8133 0.983 0.9651 0.9838 0.9653 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 6 8 8 11 9 9 13 8 8 17 7 7 13 9 9 21 7 7 23 23 24 11 11 26 19 19 29 1 1 1 1 1 1 2 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 22 22 22 22 22 25 25 25 28 28 28 3 4 5 4 5 5 15 6 23 23 11 14 14 13 15 15 17 24 24 13 19 19 21 29 29 23 24 24 26 26 26 27 27 29 30 30 106.8477 106.3658 112.5142 109.3673 109.2189 112.3318 119.0193 111.462 116.974 100.1229 97.9545 94.215 104.8096 97.9321 92.9641 104.201 102.8665 91.3784 91.2168 98.7135 104.8862 95.9329 103.7443 95.9892 109.4224 89.5078 106.6313 102.6911 95.589 97.5892 92.6374 110.6376 105.0883 99.9154 109.8257 105.0108 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 18 10 12 10 12 2 18 7 5 16 22 20 18 10 12 10 12 2 18 7 5 16 22 20 7 8 9 11 13 15 19 22 23 24 26 29 7 8 9 11 13 15 19 22 23 24 26 29 22 16 20 25 18 12 28 26 22 22 25 28 22 16 20 25 18 12 28 26 22 22 25 28 4 1 1 1 1 7 1 23 8 1 3 3 4 1 1 1 1 7 1 23 8 1 3 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 170.6611 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 167.4634 172.8184 176.5034 174.4696 177.7846 176.7621 185.0968 180.5244 162.473 170.553 178.3435 180.9795 184.7555 186.1246 170.9657 175.0664 166.4512 172.247 153.9605 185.5691 187.6445 187.288 189.9663 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 3 4 5 2 2 3 3 4 4 1 1 1 1 1 6 6 6 11 11 14 14 8 8 14 14 9 9 15 15 13 13 15 15 8 8 8 17 17 17 13 13 19 19 7 7 13 13 9 9 21 21 23 23 24 24 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 16 16 16 16 16 16 18 18 18 18 18 18 18 18 20 20 20 20 22 22 22 22 2 2 2 5 5 5 5 5 5 12 12 22 22 22 22 22 22 16 16 16 16 25 25 25 25 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 22 22 28 28 28 28 28 28 28 28 25 25 25 25 15 15 15 6 23 6 23 6 23 9 13 7 24 26 7 24 26 17 24 17 24 26 27 26 27 7 19 7 19 21 29 21 29 7 23 26 7 23 26 23 24 23 24 29 30 29 30 19 30 19 30 11 27 11 27 167.4073 -75.8453 47.5501 -77.7454 36.5852 163.7808 -81.8887 42.2557 156.5863 33.5177 -63.3726 -107.6806 -1.3917 98.3659 11.6742 117.963 -142.2793 114.6661 23.912 9.7215 -81.0326 -34.143 -140.5181 60.7558 -45.6192 -106.57 -0.9454 -12.7121 92.9126 109.4161 -0.7952 5.0243 -105.1871 161.0791 71.2752 -24.4009 58.0476 -31.7564 -127.4325 60.7827 -41.4427 -36.095 -138.3204 94.0175 -15.3372 -5.3259 -114.6806 8.7763 121.2099 -96.9796 15.454 -60.3965 49.7186 42.6629 152.778 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00045 0.00131 0.00143 0.00218 0.00228 0.00232 0.00293 0.00350 0.00372 0.00428 0.00462 0.00536 0.00552 0.00633 0.00698 0.00761 0.00800 0.00823 0.00873 0.00912 0.00937 0.00968 0.00995 0.01048 0.01075 0.01120 0.01187 0.01297 0.01324 0.01364 0.01448 0.01551 0.01588 0.01624 0.01664 0.01764 0.01835 0.01878 0.02049 0.02079 0.02139 0.02292 0.02587 0.02832 0.03888 0.04173 0.04862 0.05283 0.05460 0.06065 0.06181 0.06410 0.06673 0.06715 0.07459 0.07896 0.08386 0.10220 0.11969 0.13360 0.16557 0.21726 0.24377 0.29176 0.37690 0.38064 0.42587 0.42938 0.43716 0.44211 0.45014 0.45877 0.46292 0.46427 0.46799 0.47104 0.49710 0.50242 0.50787 0.51455 0.52639 0.52661 0.56756 0.71243 Angle between quadratic step and forces= 74.79 degrees. 1 2 3 0.00312268 0.00000631 0.00000000 0.00000470 0.00000092 0.00000092 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 2.74043 2.68267 2.69040 2.70593 3.56051 1.82328 3.35444 1.84880 3.53705 3.50497 1.85418 3.44936 1.85752 1.85289 1.83437 3.47046 1.85902 1.83454 3.41867 1.83318 3.58017 1.85284 3.47725 1.83123 3.41449 1.86103 1.85093 3.42659 1.85751 1.82381 1.85904 1.82423 1.86484 1.85643 1.96374 1.90882 1.90623 1.96056 2.07728 1.94538 2.04158 1.74747 1.70963 1.64436 1.82927 1.70924 1.62253 1.81865 1.79536 1.59485 1.59203 1.72288 1.83061 1.67434 1.81068 1.67533 1.90978 1.56221 1.86107 1.79230 1.66834 1.70325 1.61683 1.93099 1.83414 1.74385 1.91682 1.83278 2.97860 2.92279 3.01625 3.08057 3.04507 3.10293 3.08508 3.23055 3.15075 2.83569 2.97671 3.11268 3.15869 3.22459 3.24849 2.98391 3.05548 2.90512 3.00628 2.68712 3.23879 3.27501 3.26879 3.31554 2.92181 -1.32375 0.82991 -1.35691 0.63853 2.85851 -1.42923 0.73750 2.73295 0.58499 -1.10606 -1.87938 -0.02429 1.71681 0.20375 2.05884 -2.48324 2.00130 0.41734 0.16967 -1.41429 -0.59591 -2.45250 1.06039 -0.79621 -1.86000 -0.01650 -0.22187 1.62163 1.90967 -0.01388 0.08769 -1.83586 2.81136 1.24399 -0.42588 1.01312 -0.55425 -2.22412 1.06086 -0.72331 -0.62998 -2.41415 1.64092 -0.26768 -0.09295 -2.00155 0.15317 2.11551 -1.69261 0.26972 -1.05412 0.86775 0.74461 2.66648 -0.00003 -0.00003 -0.00002 0.00007 -0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00000 -0.00002 -0.00003 -0.00002 0.00005 -0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00003 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00003 0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00004 0.00002 0.00002 0.00001 0.00000 0.00002 0.00000 -0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00003 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00002 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 -0.00007 -0.00009 -0.00029 0.00041 -0.00203 0.00003 -0.00090 -0.00001 -0.00071 0.00173 -0.00006 -0.00216 0.00010 0.00010 0.00002 -0.00149 -0.00011 0.00009 0.00156 0.00001 -0.00490 0.00010 -0.00072 -0.00011 0.00073 0.00006 0.00022 -0.00034 0.00004 -0.00002 -0.00004 0.00002 0.00009 0.00031 -0.00027 0.00009 -0.00011 -0.00008 -0.00334 -0.00044 0.00033 -0.00038 -0.00150 -0.00071 -0.00017 0.00150 0.00117 0.00036 0.00001 0.00195 0.00132 -0.00065 -0.00030 -0.00073 0.00012 0.00001 0.00289 0.00135 0.00157 -0.00016 0.00089 -0.00159 0.00101 0.00356 0.00012 -0.00008 -0.00486 -0.00023 -0.00113 -0.00047 0.00203 0.00020 -0.00033 0.00188 -0.00066 0.00224 -0.00061 0.00126 0.00018 0.00033 0.00007 0.00182 0.00050 0.00018 -0.00164 0.00148 0.00187 -0.00047 0.00037 -0.00106 0.00087 0.00006 -0.00113 -0.00084 -0.00090 0.00164 0.00104 0.00177 0.00117 0.00179 0.00119 -0.00238 -0.00424 -0.00190 -0.00000 -0.00153 -0.00260 -0.00071 -0.00223 0.00226 0.00088 0.00260 0.00122 -0.00135 -0.00243 -0.00246 -0.00353 0.00120 0.00063 0.00257 0.00201 0.00411 0.00101 0.00348 0.00039 0.00186 0.00007 -0.00087 0.00208 0.00029 -0.00065 -0.00225 -0.00237 -0.00114 -0.00126 0.00002 0.00169 0.00079 0.00246 -0.00272 -0.00807 -0.00336 -0.00871 0.00040 0.00447 0.00018 0.00425 -0.00007 -0.00009 -0.00029 0.00041 -0.00203 0.00003 -0.00090 -0.00001 -0.00071 0.00173 -0.00006 -0.00216 0.00010 0.00010 0.00002 -0.00149 -0.00011 0.00009 0.00156 0.00001 -0.00490 0.00010 -0.00072 -0.00011 0.00073 0.00006 0.00022 -0.00034 0.00004 -0.00002 -0.00004 0.00002 0.00009 0.00031 -0.00027 0.00009 -0.00011 -0.00008 -0.00334 -0.00044 0.00033 -0.00038 -0.00150 -0.00071 -0.00017 0.00150 0.00117 0.00036 0.00001 0.00195 0.00132 -0.00065 -0.00030 -0.00073 0.00012 0.00001 0.00289 0.00135 0.00157 -0.00016 0.00089 -0.00158 0.00101 0.00356 0.00011 -0.00008 -0.00486 -0.00024 -0.00113 -0.00047 0.00203 0.00020 -0.00033 0.00188 -0.00066 0.00224 -0.00061 0.00126 0.00019 0.00033 0.00007 0.00182 0.00050 0.00018 -0.00164 0.00148 0.00187 -0.00047 0.00037 -0.00106 0.00087 0.00006 -0.00114 -0.00084 -0.00090 0.00164 0.00104 0.00177 0.00117 0.00179 0.00119 -0.00238 -0.00424 -0.00190 -0.00000 -0.00153 -0.00260 -0.00071 -0.00223 0.00226 0.00088 0.00260 0.00122 -0.00135 -0.00243 -0.00245 -0.00353 0.00120 0.00063 0.00257 0.00201 0.00411 0.00101 0.00348 0.00039 0.00186 0.00007 -0.00087 0.00208 0.00029 -0.00065 -0.00225 -0.00237 -0.00114 -0.00126 0.00002 0.00169 0.00079 0.00246 -0.00272 -0.00807 -0.00337 -0.00871 0.00040 0.00447 0.00018 0.00425 2.74036 2.68258 2.69011 2.70633 3.55848 1.82332 3.35354 1.84879 3.53634 3.50671 1.85413 3.44720 1.85762 1.85299 1.83439 3.46897 1.85891 1.83463 3.42023 1.83319 3.57527 1.85294 3.47654 1.83113 3.41521 1.86109 1.85115 3.42625 1.85755 1.82379 1.85901 1.82425 1.86493 1.85674 1.96347 1.90891 1.90612 1.96048 2.07394 1.94494 2.04191 1.74710 1.70813 1.64365 1.82910 1.71074 1.62370 1.81901 1.79537 1.59681 1.59335 1.72223 1.83031 1.67361 1.81080 1.67534 1.91267 1.56356 1.86263 1.79214 1.66923 1.70167 1.61783 1.93455 1.83425 1.74377 1.91196 1.83255 2.97747 2.92231 3.01828 3.08077 3.04474 3.10480 3.08443 3.23279 3.15013 2.83695 2.97690 3.11301 3.15876 3.22642 3.24899 2.98410 3.05385 2.90660 3.00815 2.68665 3.23916 3.27395 3.26966 3.31559 2.92067 -1.32459 0.82901 -1.35527 0.63957 2.86029 -1.42805 0.73929 2.73413 0.58261 -1.11030 -1.88128 -0.02429 1.71528 0.20115 2.05814 -2.48547 2.00356 0.41823 0.17227 -1.41306 -0.59725 -2.45493 1.05794 -0.79974 -1.85880 -0.01586 -0.21929 1.62364 1.91378 -0.01286 0.09117 -1.83548 2.81323 1.24406 -0.42674 1.01520 -0.55396 -2.22477 1.05861 -0.72568 -0.63112 -2.41541 1.64094 -0.26599 -0.09216 -1.99909 0.15045 2.10744 -1.69598 0.26101 -1.05372 0.87222 0.74478 2.67072 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000014 0.014189 0.003122 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.222315e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1064.2385199592 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) -0.0341619425 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.450173 0.000000 1.419610 2.304696 0.000000 1.423698 2.300740 2.320062 0.000000 1.431914 2.396587 2.324640 2.372028 0.000000 1.998068 2.750805 3.160273 2.489956 0.964838 0.000000 4.168102 3.945400 5.143403 5.077922 3.239094 2.951383 0.000000 3.635739 3.084582 3.371296 4.985152 3.868034 4.587509 4.393078 0.000000 3.421576 3.221436 4.832437 3.129429 3.431536 2.726531 3.813112 5.909251 0.000000 3.750162 3.862932 2.872526 5.048834 3.938825 4.857749 5.393330 1.854752 6.759196 0.000000 3.997202 4.249454 3.289433 5.345791 3.825409 4.710639 5.024186 2.214689 6.847751 0.980509 0.000000 3.685950 2.837279 4.964418 3.977755 3.749139 3.318907 3.084912 4.929281 1.825323 6.201109 6.318530 0.000000 3.863870 3.203321 5.128789 4.347572 3.563932 3.074748 2.183163 4.853318 2.189787 6.106322 6.072975 0.983749 0.000000 2.893907 3.212770 1.909922 4.132796 3.228156 4.173382 5.193423 2.155699 6.085373 0.970708 1.546040 5.733354 5.710418 0.000000 2.881651 1.884140 4.078488 3.335698 3.163046 2.955044 3.146018 4.118574 2.111283 5.333274 5.530427 0.970798 1.542333 4.838026 0.000000 3.741877 2.876848 3.820482 5.025295 3.960777 4.514846 3.927876 0.981192 5.443249 2.818423 3.089991 4.237546 4.173109 2.985026 3.501392 0.000000 2.987192 1.947405 3.259469 4.174174 3.414252 3.914056 3.774677 1.525678 4.624804 3.079403 3.448949 3.521233 3.612006 2.933497 2.689515 0.970076 0.000000 4.598786 4.324176 5.735369 5.287026 3.732558 3.214126 0.978345 5.207790 3.428601 6.274208 5.955807 2.787663 1.809083 6.006637 3.143682 4.654114 4.389365 0.000000 4.419918 4.416157 5.619731 4.932315 3.430850 2.733941 1.552858 5.654814 3.083815 6.501230 6.163958 3.012600 2.144951 6.119038 3.362665 5.210573 4.844360 0.980482 0.000000 3.551671 3.715208 4.926296 2.959462 3.499110 2.719229 4.369127 6.487034 0.982957 7.112908 7.174741 2.799632 3.059378 6.360928 2.980641 6.132365 5.304699 3.999892 3.440470 0.000000 2.826964 3.210515 4.129429 2.032162 2.996165 2.389873 4.596377 6.079121 1.535538 6.524352 6.649607 3.129073 3.459519 5.706766 3.000531 5.844086 4.982447 4.424483 3.892958 0.969048 0.000000 3.629005 3.574437 4.120356 4.893092 2.757058 3.056575 1.871728 2.959191 4.805562 3.677288 3.198035 4.090837 3.467682 3.634432 3.688457 2.838222 2.954276 2.841454 3.190848 5.283901 5.168176 0.000000 2.739920 2.948071 3.318858 3.972156 1.775092 2.164233 2.107498 3.031274 4.209324 3.499904 3.126558 3.804378 3.303491 3.204700 3.305649 3.017999 2.855984 2.951027 3.044349 4.577643 4.350599 0.984812 0.000000 3.607785 3.224449 3.999505 4.936240 3.107008 3.508678 2.347797 2.154409 4.931139 3.276167 2.990254 3.942070 3.469079 3.335746 3.428542 1.894546 2.146720 3.250731 3.759426 5.526773 5.372510 0.979470 1.533966 0.000000 4.888020 5.251521 4.542506 6.220583 4.160444 4.850158 4.568672 3.418762 7.198022 2.808783 1.836491 6.697990 6.192644 3.200923 6.102340 4.002892 4.453977 5.531075 5.716924 7.491332 7.126156 2.782697 3.014768 3.018121 0.000000 4.366130 4.631481 4.294749 5.706680 3.530258 4.121801 3.587014 3.102725 6.355282 2.973967 2.122504 5.805192 5.251746 3.209327 5.271586 3.487911 3.866914 4.551971 4.770755 6.695942 6.410260 1.813274 2.146078 2.171738 0.982953 0.000000 4.975421 5.583746 4.610081 6.200845 4.120691 4.784073 4.869469 4.162603 7.322724 3.307301 2.356598 7.053262 6.532204 3.509925 6.478026 4.764899 5.086704 5.785152 5.814637 7.493593 7.098181 3.222689 3.257355 3.658616 0.965118 1.546460 0.000000 4.558965 4.990148 5.792088 4.617299 3.556337 2.638490 3.241678 6.778720 2.994022 7.279622 6.963229 3.904446 3.363201 6.710121 4.212068 6.487431 5.970167 2.813757 1.840084 2.782156 3.250706 4.449636 3.967641 5.115561 6.571873 5.736172 6.423290 0.000000 4.040066 4.435664 5.355514 3.886665 3.299420 2.334715 3.517130 6.607198 2.145136 7.138940 6.951959 3.385665 3.076184 6.486948 3.664654 6.298345 5.659710 3.095079 2.230944 1.806869 2.316961 4.637864 4.031996 5.167460 6.820568 5.992087 6.715256 0.983763 0.000000 4.359598 5.041182 5.448474 4.469657 3.209872 2.393028 3.470297 6.664319 3.543470 6.925070 6.549551 4.486326 3.952736 6.339676 4.612020 6.510812 6.033474 3.295470 2.350041 3.220609 3.435692 4.311990 3.743986 5.070168 6.092243 5.339324 5.823791 0.965341 1.546480 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:-.0356,1.5644,-.3675;-.0104,1.3671,1.069;-1.2939,2.1418,-.6816;.9987,2.4973,-.6624;.1146,.3385,-1.0921;1.0344,.0476,-1.1068;.7296,-2.4549,.428;-2.7488,.0103,1.4877;3.0738,.5455,.633;-3.6552,.6568,.0043;-3.6365,-.1627,-.5339;2.1476,-.2171,2.0086;1.9769,-1.0906,1.5895;-2.9035,1.181,-.3158;1.3462,.2977,1.8211;-2.0869,-.3145,2.1351;-1.3375,.2859,1.9976;1.6803,-2.5871,.6171;2.1432,-2.2771,-.1897;3.4504,.9054,-.2006;2.7886,1.55,-.4929;-1.0174,-1.9051,.0419;-.6578,-1.1037,-.4032;-1.3872,-1.542,.873;-3.4409,-1.8097,-1.3224;-2.5625,-1.9552,-.9058;-3.2592,-1.7159,-2.2656;3.1202,-1.5075,-1.5458;3.2724,-.6155,-1.1599;2.5532,-1.355,-2.3121; 0.5793372 0.3607529 0.3012660 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= 1.68D-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 -1012.59583864384 -1012.59583864 1 1.009307095332e+03 -4.543640093520e+03 1.457523335414e+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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 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= 850000000 NMat= 90 IRICut= 225 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. 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= 4.55D+01 1.08D+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= 2.43D+00 1.65D-01. 90 vectors produced by pass 2 Test12= 2.14D-14 1.08D-09 XBig12= 3.21D-02 2.20D-02. 90 vectors produced by pass 3 Test12= 2.14D-14 1.08D-09 XBig12= 1.07D-04 8.53D-04. 90 vectors produced by pass 4 Test12= 2.14D-14 1.08D-09 XBig12= 2.02D-07 5.05D-05. 65 vectors produced by pass 5 Test12= 2.14D-14 1.08D-09 XBig12= 3.06D-10 1.34D-06. 8 vectors produced by pass 6 Test12= 2.14D-14 1.08D-09 XBig12= 2.88D-13 3.98D-08. 3 vectors produced by pass 7 Test12= 2.14D-14 1.08D-09 XBig12= 3.83D-16 2.39D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 526 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 120.159 0.675 118.900 0.129 1.282 117.457 113.026 0.340 110.964 0.453 0.328 110.117 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10085.800S Tue Aug 1 12:37:52 2023 -24.64504 -24.64466 -24.64201 -19.12289 -19.12230 -19.11979 -19.11869 -19.11668 -19.11623 -19.11531 -19.11460 -19.11162 -6.85351 -1.19686 -1.15499 -1.15205 -1.02221 -1.01848 -1.00967 -1.00706 -1.00651 -1.00351 -0.99932 -0.99325 -0.98859 -0.57553 -0.53666 -0.53355 -0.53287 -0.52773 -0.52633 -0.52326 -0.52105 -0.51870 -0.51411 -0.49681 -0.49243 -0.43485 -0.42603 -0.42290 -0.41769 -0.41242 -0.40901 -0.40401 -0.39887 -0.39584 -0.39240 -0.38771 -0.38108 -0.37866 -0.36934 -0.35643 -0.32414 -0.32333 -0.32031 -0.31971 -0.31736 -0.31593 -0.31519 -0.31296 -0.31027 -0.00426 0.02199 0.02809 0.03224 0.06387 0.07500 0.08063 0.08282 0.08808 0.10802 0.11827 0.12046 0.12411 0.13092 0.13738 0.14489 0.14717 0.14937 0.16008 0.16496 0.16927 0.17370 0.17732 0.18338 0.18521 0.19273 0.19703 0.20393 0.21123 0.21716 0.22339 0.22733 0.23079 0.23907 0.24031 0.24904 0.25201 0.25331 0.25920 0.26758 0.26829 0.27067 0.27213 0.27541 0.27863 0.28171 0.28350 0.28751 0.29208 0.30150 0.30817 0.31387 0.31988 0.32839 0.33425 0.34693 0.36454 0.37276 0.38786 0.40699 0.41091 0.42232 0.42695 0.43625 0.46241 0.48256 0.48928 0.49361 0.50953 0.51742 0.52315 0.52883 0.53523 0.54005 0.55245 0.55649 0.56074 0.57230 0.57490 0.58186 0.59003 0.60328 0.60778 0.62446 0.63286 0.64460 0.65073 0.66258 0.66854 0.67872 0.68955 0.70772 0.72147 0.78601 0.93949 0.94971 0.96160 0.96589 0.97081 0.98262 0.98777 0.99168 1.01169 1.01803 1.02251 1.03304 1.04745 1.05578 1.06214 1.06526 1.07134 1.08034 1.08374 1.08926 1.09836 1.10504 1.11024 1.11926 1.12763 1.14356 1.16597 1.19004 1.19513 1.22776 1.25322 1.25892 1.26898 1.27673 1.29653 1.30519 1.31445 1.31818 1.33332 1.33779 1.34496 1.35019 1.36516 1.36907 1.37481 1.38222 1.38875 1.39502 1.40354 1.40505 1.43265 1.43778 1.44499 1.44951 1.45563 1.46428 1.47339 1.47850 1.48613 1.51312 1.51771 1.52989 1.54957 1.55594 1.56235 1.59200 1.59369 1.60571 1.61234 1.63382 1.63985 1.67269 1.68021 1.69506 1.70895 1.72135 1.74170 1.74746 1.76724 1.77760 1.78746 1.80854 1.82894 1.87684 1.99746 2.03994 2.04512 2.05506 2.10617 2.14766 2.16971 2.19944 2.20374 2.22855 2.25019 2.27628 2.28489 2.30318 2.32286 2.34501 2.37541 2.38033 2.39693 2.42051 2.43983 2.49943 2.52066 2.60238 2.61781 2.64921 2.66462 2.69630 2.71280 2.71736 2.73120 2.73620 2.74909 2.76263 2.77344 2.78158 2.79742 2.80712 2.82693 2.86149 3.07308 3.07960 3.08854 3.09712 3.10693 3.11508 3.12686 3.12870 3.13806 3.14431 3.14779 3.15331 3.16179 3.16548 3.16952 3.19386 3.21415 3.21940 3.24655 3.30835 3.31075 3.33250 3.34302 3.35131 3.35394 3.35887 3.39452 3.54455 3.68333 3.68628 3.71133 3.72096 3.73608 3.75784 3.77558 3.78690 3.80218 3.80708 3.82314 3.84654 3.85428 3.85930 3.87243 3.89535 3.90998 3.91208 3.92422 3.93091 3.93283 3.94453 3.94522 3.95076 3.95998 3.98665 4.09514 4.21502 4.22556 4.35625 4.64815 4.66500 5.01766 5.02272 5.02874 5.03782 5.05378 5.06359 5.07139 5.13035 5.21080 5.31870 5.35115 5.35908 5.40086 5.42649 5.43790 5.44624 5.46819 5.48875 5.58204 5.66240 5.67121 5.69222 5.69690 5.71023 5.72389 5.74469 5.75891 6.32441 6.33221 6.41042 6.42641 6.43922 6.46455 6.53429 6.65284 6.66699 14.55915 49.87986 49.90769 49.91131 49.91352 49.92591 49.93599 49.95033 49.96004 49.97823 66.83773 66.85861 66.86596 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 1.036361 -0.509152 -0.451736 -0.464258 -0.808634 0.322068 0.401961 0.378301 0.397306 -0.741174 0.409561 -0.747063 0.413501 0.319904 0.305662 -0.730879 0.326195 -0.818558 0.413097 -0.733102 0.312849 -0.847415 0.438799 0.391144 -0.730664 0.404318 0.313491 -0.693167 0.394267 0.297017 -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 1.036361 -0.509152 -0.451736 -0.464258 -0.486567 -0.011709 -0.027900 -0.026383 -0.003500 -0.022947 -0.017472 -0.012855 -0.001884 -1.00000 2.52319780e-02 -2.82604370e-01 -2.58557634e+00 1.20158738e+02 6.74784067e-01 1.18900005e+02 1.28548123e-01 1.28179216e+00 1.17457267e+02 -18.5624 -0.0013 -0.0011 -0.0007 3.5141 8.5290 20.3430 39.3300 48.2643 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 16.8584 39.0571 48.1290 53.1912 57.4369 64.2702 68.5108 79.8300 82.4225 115.8005 121.1129 132.2442 143.3239 149.1610 155.8765 181.7414 192.7412 194.6447 197.3964 206.1258 207.0510 213.9731 224.5010 240.2260 248.1184 290.7697 336.0980 343.0273 375.3982 388.8107 402.5909 421.5207 445.3572 461.5867 477.8940 483.2559 489.2922 500.6799 511.7098 544.1201 553.1532 567.1430 583.6003 589.4680 603.8820 643.7900 654.8740 698.4217 708.2783 735.2808 748.8338 768.5961 824.1436 881.4199 886.2290 898.6272 920.9596 1052.9424 1162.5080 1625.0302 1636.5618 1639.3937 1644.6738 1648.6451 1651.6292 1655.3360 1675.4908 3376.7170 3387.4115 3416.5163 3432.3982 3452.3412 3464.9631 3496.0635 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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 -1012.5958386 1.386E-9 2.213E-5 0.2246655 0.2506375 -1012.3452011 -1012.3442569 -1012.4270323 -13.7008862,1.1772303,12.5236559,9.5350312,-11.2477467,-6.4375306 C01 [X(B1F3H17O9)] -1.0255981 -1.6064169 1.7701074 2.3008247 -0.0193429 0.0291982 -0.0155436 2.2794609 -0.008119 0.0172735 -0.0194137 2.4422395 -0.9182472 -0.2569109 0.1297445 -0.2550527 -1.1467461 0.2497156 0.1261081 0.2639925 -0.8279577 -1.3397195 0.1089491 -0.1980054 0.117113 -0.685704 -0.0059463 -0.1907892 -0.0184502 -0.6661556 -0.8205793 0.2862365 0.0668903 0.2755659 -1.1541536 -0.2309814 0.0396482 -0.2416242 -0.7523424 -0.781 -0.0353055 -0.0805851 -0.027088 -1.1363085 -0.1508831 -0.0997098 -0.1180671 -1.5399821 0.3777115 0.0236867 0.0173163 0.0150617 0.4276235 -0.0098279 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-0.7076318 0.1312778 0.0478959 0.157774 -1.0529348 0.0369796 0.0692738 0.0505789 -1.1131539 0.3751061 -0.0700465 -0.1145332 -0.0598044 0.4153576 0.0795644 -0.0909109 0.0913967 0.9721267 0.3073751 -0.0570613 0.0120108 -0.0863397 0.3826198 -0.0201612 -0.0317949 -0.045482 0.3960836 119.2086315|-1.6517447|117.8085392|-0.3458795|0.526623|119.4988391 0.000013877 -0.000004681 -0.000118650 -0.000002953 -0.000015193 0.000021200 0.000030005 -0.000010972 0.000007909 -0.000002363 0.000002178 0.000030632 -0.000017647 0.000025285 0.000071919 0.000019331 0.000009647 -0.000005447 0.000019421 -0.000007159 0.000026443 0.000010938 -0.000001674 -0.000031558 -0.000003659 -0.000008327 -0.000000955 -0.000030176 0.000006247 -0.000031275 0.000012478 0.000004128 0.000014307 0.000005112 -0.000011337 0.000037754 0.000012149 0.000013069 -0.000014496 0.000007173 -0.000012376 0.000002712 -0.000021891 -0.000020538 -0.000006645 0.000015296 -0.000007548 0.000043205 -0.000008332 -0.000000810 -0.000010547 -0.000015103 0.000034865 0.000000899 -0.000023758 -0.000022590 0.000008753 0.000009577 0.000008060 0.000014153 0.000001784 -0.000003652 -0.000001938 0.000031267 -0.000006427 -0.000004523 -0.000012774 -0.000015617 -0.000015848 -0.000027588 0.000016309 -0.000031179 -0.000010382 -0.000014463 -0.000033678 -0.000004788 0.000001800 -0.000007869 -0.000002011 0.000014732 0.000000992 0.000020118 0.000017824 0.000023073 -0.000008762 -0.000001674 0.000002846 -0.000016342 0.000010893 0.000007814 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:-.4796,-1.091,-1.1205;.2009,-.0169,-1.8178;-1.8426,-1.0384,-1.5138;.1005,-2.304,-1.5886;-.3945,-.961,.303;.4689,-1.2392,.6319;1.3985,1.358,1.681;-1.7299,2.3206,-1.2492;2.8969,-1.2989,-.6072;-3.3004,1.3754,-.9663;-3.3383,1.4641,.0095;2.8384,.5004,-.909;2.6971,.7894,.0206;-2.891,.5089,-1.1209;1.944,.4593,-1.2842;-.8016,2.632,-1.3132;-.3324,1.8474,-1.6376;2.3422,1.114,1.7646;2.3356,.174,2.0434;2.7924,-2.2446,-.3604;1.9476,-2.4957,-.7632;-.4182,1.6071,1.3056;-.4662,.6836,.9671;-.4645,2.1398,.485;-3.15,1.7671,1.811;-2.1694,1.7188,1.7627;-3.4152,.9888,2.3163;2.4456,-1.6398,2.333;2.5524,-1.9531,1.4065;1.5868,-1.9791,2.6142; 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 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 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:-.4796,-1.091,-1.1205;.2009,-.0169,-1.8178;-1.8426,-1.0384,-1.5138;.1005,-2.304,-1.5886;-.3945,-.961,.303;.4689,-1.2392,.6319;1.3985,1.358,1.681;-1.7299,2.3206,-1.2492;2.8969,-1.2989,-.6072;-3.3004,1.3754,-.9663;-3.3383,1.4641,.0095;2.8384,.5004,-.909;2.6971,.7894,.0206;-2.891,.5089,-1.1209;1.944,.4593,-1.2842;-.8016,2.632,-1.3132;-.3324,1.8474,-1.6376;2.3422,1.114,1.7646;2.3356,.174,2.0434;2.7924,-2.2446,-.3604;1.9476,-2.4957,-.7632;-.4182,1.6071,1.3056;-.4662,.6836,.9671;-.4645,2.1398,.485;-3.15,1.7671,1.811;-2.1694,1.7188,1.7627;-3.4152,.9888,2.3163;2.4456,-1.6398,2.333;2.5524,-1.953,1.4065;1.5868,-1.9791,2.6142; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction acidity/ CONF139 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 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 1064.2385199592 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) -0.0341619425 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.450173 0.000000 1.419610 2.304696 0.000000 1.423698 2.300740 2.320062 0.000000 1.431914 2.396587 2.324640 2.372028 0.000000 1.998068 2.750805 3.160273 2.489956 0.964838 0.000000 4.168102 3.945400 5.143403 5.077922 3.239094 2.951383 0.000000 3.635739 3.084582 3.371296 4.985152 3.868034 4.587509 4.393078 0.000000 3.421576 3.221436 4.832437 3.129429 3.431536 2.726531 3.813112 5.909251 0.000000 3.750162 3.862932 2.872526 5.048834 3.938825 4.857749 5.393330 1.854752 6.759196 0.000000 3.997202 4.249454 3.289433 5.345791 3.825409 4.710639 5.024186 2.214689 6.847751 0.980509 0.000000 3.685950 2.837279 4.964418 3.977755 3.749139 3.318907 3.084912 4.929281 1.825323 6.201109 6.318530 0.000000 3.863870 3.203321 5.128789 4.347572 3.563932 3.074748 2.183163 4.853318 2.189787 6.106322 6.072975 0.983749 0.000000 2.893907 3.212770 1.909922 4.132796 3.228156 4.173382 5.193423 2.155699 6.085373 0.970708 1.546040 5.733354 5.710418 0.000000 2.881651 1.884140 4.078488 3.335698 3.163046 2.955044 3.146018 4.118574 2.111283 5.333274 5.530427 0.970798 1.542333 4.838026 0.000000 3.741877 2.876848 3.820482 5.025295 3.960777 4.514846 3.927876 0.981192 5.443249 2.818423 3.089991 4.237546 4.173109 2.985026 3.501392 0.000000 2.987192 1.947405 3.259469 4.174174 3.414252 3.914056 3.774677 1.525678 4.624804 3.079403 3.448949 3.521233 3.612006 2.933497 2.689515 0.970076 0.000000 4.598786 4.324176 5.735369 5.287026 3.732558 3.214126 0.978345 5.207790 3.428601 6.274208 5.955807 2.787663 1.809083 6.006637 3.143682 4.654114 4.389365 0.000000 4.419918 4.416157 5.619731 4.932315 3.430850 2.733941 1.552858 5.654814 3.083815 6.501230 6.163958 3.012600 2.144951 6.119038 3.362665 5.210573 4.844360 0.980482 0.000000 3.551671 3.715208 4.926296 2.959462 3.499110 2.719229 4.369127 6.487034 0.982957 7.112908 7.174741 2.799632 3.059378 6.360928 2.980641 6.132365 5.304699 3.999892 3.440470 0.000000 2.826964 3.210515 4.129429 2.032162 2.996165 2.389873 4.596377 6.079121 1.535538 6.524352 6.649607 3.129073 3.459519 5.706766 3.000531 5.844086 4.982447 4.424483 3.892958 0.969048 0.000000 3.629005 3.574437 4.120356 4.893092 2.757058 3.056575 1.871728 2.959191 4.805562 3.677288 3.198035 4.090837 3.467682 3.634432 3.688457 2.838222 2.954276 2.841454 3.190848 5.283901 5.168176 0.000000 2.739920 2.948071 3.318858 3.972156 1.775092 2.164233 2.107498 3.031274 4.209324 3.499904 3.126558 3.804378 3.303491 3.204700 3.305649 3.017999 2.855984 2.951027 3.044349 4.577643 4.350599 0.984812 0.000000 3.607785 3.224449 3.999505 4.936240 3.107008 3.508678 2.347797 2.154409 4.931139 3.276167 2.990254 3.942070 3.469079 3.335746 3.428542 1.894546 2.146720 3.250731 3.759426 5.526773 5.372510 0.979470 1.533966 0.000000 4.888020 5.251521 4.542506 6.220583 4.160444 4.850158 4.568672 3.418762 7.198022 2.808783 1.836491 6.697990 6.192644 3.200923 6.102340 4.002892 4.453977 5.531075 5.716924 7.491332 7.126156 2.782697 3.014768 3.018121 0.000000 4.366130 4.631481 4.294749 5.706680 3.530258 4.121801 3.587014 3.102725 6.355282 2.973967 2.122504 5.805192 5.251746 3.209327 5.271586 3.487911 3.866914 4.551971 4.770755 6.695942 6.410260 1.813274 2.146078 2.171738 0.982953 0.000000 4.975421 5.583746 4.610081 6.200845 4.120691 4.784073 4.869469 4.162603 7.322724 3.307301 2.356598 7.053262 6.532204 3.509925 6.478026 4.764899 5.086704 5.785152 5.814637 7.493593 7.098181 3.222689 3.257355 3.658616 0.965118 1.546460 0.000000 4.558965 4.990148 5.792088 4.617299 3.556337 2.638490 3.241678 6.778720 2.994022 7.279622 6.963229 3.904446 3.363201 6.710121 4.212068 6.487431 5.970167 2.813757 1.840084 2.782156 3.250706 4.449636 3.967641 5.115561 6.571873 5.736172 6.423290 0.000000 4.040066 4.435664 5.355514 3.886665 3.299420 2.334715 3.517130 6.607198 2.145136 7.138940 6.951959 3.385665 3.076184 6.486948 3.664654 6.298345 5.659710 3.095079 2.230944 1.806869 2.316961 4.637864 4.031996 5.167460 6.820568 5.992087 6.715256 0.983763 0.000000 4.359598 5.041182 5.448474 4.469657 3.209872 2.393028 3.470297 6.664319 3.543470 6.925070 6.549551 4.486326 3.952736 6.339676 4.612020 6.510812 6.033474 3.295470 2.350041 3.220609 3.435692 4.311990 3.743986 5.070168 6.092243 5.339324 5.823791 0.965341 1.546480 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:-.0356,1.5644,-.3675;-.0104,1.3671,1.069;-1.2939,2.1418,-.6816;.9987,2.4973,-.6624;.1146,.3385,-1.0921;1.0344,.0476,-1.1068;.7296,-2.4549,.428;-2.7488,.0103,1.4877;3.0738,.5455,.633;-3.6552,.6568,.0043;-3.6365,-.1627,-.5339;2.1476,-.2171,2.0086;1.9769,-1.0906,1.5895;-2.9035,1.181,-.3158;1.3462,.2977,1.8211;-2.0869,-.3145,2.1351;-1.3375,.2859,1.9976;1.6803,-2.5871,.6171;2.1432,-2.2771,-.1897;3.4504,.9054,-.2006;2.7886,1.55,-.4929;-1.0174,-1.9051,.0419;-.6578,-1.1037,-.4032;-1.3872,-1.542,.873;-3.4409,-1.8097,-1.3224;-2.5625,-1.9552,-.9058;-3.2592,-1.7159,-2.2656;3.1202,-1.5075,-1.5458;3.2724,-.6155,-1.1599;2.5532,-1.355,-2.3121; 0.5793372 0.3607529 0.3012660 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= 1.68D-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 -1012.59583864384 -1012.59583864 1 1.009307080889e+03 -4.543640089630e+03 1.457523345967e+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. PT136.500S Tue Aug 1 12:38:10 2023 -24.64504 -24.64466 -24.64201 -19.12289 -19.12230 -19.11979 -19.11869 -19.11668 -19.11623 -19.11531 -19.11460 -19.11162 -6.85351 -1.19686 -1.15498 -1.15204 -1.02221 -1.01848 -1.00967 -1.00706 -1.00651 -1.00351 -0.99932 -0.99325 -0.98858 -0.57553 -0.53666 -0.53355 -0.53287 -0.52773 -0.52633 -0.52326 -0.52105 -0.51870 -0.51411 -0.49681 -0.49243 -0.43485 -0.42603 -0.42290 -0.41769 -0.41242 -0.40901 -0.40401 -0.39887 -0.39583 -0.39240 -0.38771 -0.38108 -0.37866 -0.36934 -0.35643 -0.32414 -0.32333 -0.32031 -0.31971 -0.31736 -0.31593 -0.31519 -0.31296 -0.31027 -0.00426 0.02199 0.02809 0.03224 0.06387 0.07500 0.08063 0.08282 0.08808 0.10802 0.11827 0.12046 0.12411 0.13092 0.13738 0.14489 0.14717 0.14937 0.16008 0.16496 0.16927 0.17370 0.17732 0.18338 0.18521 0.19273 0.19703 0.20393 0.21123 0.21716 0.22339 0.22733 0.23079 0.23907 0.24031 0.24904 0.25201 0.25331 0.25920 0.26758 0.26829 0.27067 0.27213 0.27541 0.27863 0.28171 0.28350 0.28751 0.29208 0.30150 0.30817 0.31387 0.31988 0.32839 0.33425 0.34693 0.36454 0.37276 0.38786 0.40699 0.41091 0.42232 0.42695 0.43625 0.46241 0.48256 0.48928 0.49361 0.50953 0.51742 0.52315 0.52883 0.53523 0.54005 0.55245 0.55649 0.56074 0.57230 0.57490 0.58186 0.59003 0.60328 0.60778 0.62446 0.63286 0.64460 0.65073 0.66258 0.66854 0.67872 0.68955 0.70772 0.72147 0.78601 0.93949 0.94971 0.96160 0.96589 0.97081 0.98262 0.98777 0.99168 1.01169 1.01803 1.02251 1.03304 1.04745 1.05578 1.06214 1.06526 1.07134 1.08034 1.08374 1.08926 1.09836 1.10504 1.11024 1.11926 1.12763 1.14356 1.16597 1.19004 1.19513 1.22776 1.25322 1.25892 1.26898 1.27673 1.29653 1.30519 1.31445 1.31818 1.33332 1.33779 1.34496 1.35019 1.36516 1.36907 1.37481 1.38222 1.38875 1.39502 1.40354 1.40505 1.43265 1.43778 1.44499 1.44951 1.45563 1.46428 1.47339 1.47850 1.48613 1.51312 1.51771 1.52989 1.54957 1.55594 1.56235 1.59200 1.59369 1.60571 1.61234 1.63382 1.63985 1.67269 1.68021 1.69506 1.70895 1.72135 1.74170 1.74746 1.76724 1.77760 1.78746 1.80854 1.82894 1.87684 1.99746 2.03994 2.04512 2.05506 2.10617 2.14766 2.16971 2.19944 2.20374 2.22855 2.25019 2.27628 2.28489 2.30318 2.32286 2.34501 2.37541 2.38033 2.39693 2.42051 2.43983 2.49943 2.52066 2.60238 2.61781 2.64921 2.66462 2.69630 2.71280 2.71736 2.73120 2.73620 2.74909 2.76263 2.77344 2.78158 2.79742 2.80712 2.82693 2.86149 3.07308 3.07960 3.08854 3.09712 3.10693 3.11508 3.12686 3.12870 3.13806 3.14431 3.14779 3.15331 3.16179 3.16548 3.16952 3.19386 3.21415 3.21940 3.24655 3.30835 3.31075 3.33250 3.34302 3.35131 3.35394 3.35887 3.39452 3.54455 3.68333 3.68628 3.71133 3.72096 3.73608 3.75784 3.77558 3.78690 3.80218 3.80708 3.82314 3.84654 3.85428 3.85930 3.87243 3.89535 3.90998 3.91208 3.92422 3.93091 3.93283 3.94453 3.94522 3.95076 3.95998 3.98665 4.09514 4.21502 4.22556 4.35625 4.64815 4.66500 5.01766 5.02272 5.02874 5.03782 5.05378 5.06359 5.07139 5.13035 5.21080 5.31870 5.35115 5.35908 5.40086 5.42649 5.43790 5.44624 5.46819 5.48875 5.58204 5.66240 5.67121 5.69222 5.69690 5.71023 5.72389 5.74469 5.75891 6.32441 6.33221 6.41042 6.42641 6.43922 6.46455 6.53429 6.65284 6.66699 14.55915 49.87986 49.90769 49.91131 49.91352 49.92591 49.93599 49.95033 49.96004 49.97823 66.83773 66.85861 66.86596 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 1.036361 -0.509152 -0.451735 -0.464258 -0.808634 0.322068 0.401961 0.378301 0.397306 -0.741174 0.409561 -0.747063 0.413501 0.319904 0.305662 -0.730879 0.326195 -0.818558 0.413097 -0.733103 0.312849 -0.847415 0.438799 0.391144 -0.730664 0.404318 0.313491 -0.693167 0.394267 0.297017 -1.00000 0.0641 -0.7183 -6.5719 6.6113 -144.9448 -118.4382 -93.3729 5.6755 0.9511 9.1130 -26.0262 0.4805 25.5457 5.6755 0.9511 9.1130 5.6880 36.7127 -74.1315 -14.3316 25.0095 -29.2912 -11.6674 -2.1653 -1.5520 -3.1209 -3699.4191 -1561.3320 -799.9114 12.4508 72.3710 46.5903 42.4833 35.3188 68.0503 -856.4718 -621.9641 -345.8651 -21.0797 -12.5836 29.8220 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES12 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF139 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5958386 RMSD=1.764e-09 Dipole=-1.0255984,-1.6064165,1.7701071 Quadrupole=-13.7008867,1.1772325,12.5236542,9.5350346,-11.247745,-6.4375292 PG=C01 [X(B1F3H17O9)] 0 -0.4795903376 -1.0910038164 -1.1204628058 0 0.200850049 -0.0168908453 -1.8178026966 0 -1.8425976902 -1.0384315003 -1.5138312518 0 0.1004627255 -2.303981894 -1.5885855158 0 -0.3944636871 -0.9610470621 0.302998852 0 0.4688779423 -1.2392388405 0.6318816119 0 1.3985162963 1.3580420673 1.6809594648 0 -1.7298567378 2.320572322 -1.2492203762 0 2.8968734276 -1.2988737552 -0.6071719843 0 -3.3004045941 1.3753594251 -0.9662755671 0 -3.3382880855 1.4641323524 0.0094715485 0 2.8383954122 0.50037304 -0.9089892596 0 2.6970824689 0.7894485244 0.0206494332 0 -2.8910355358 0.5088797453 -1.1208816687 0 1.9439785553 0.4592915123 -1.2841964849 0 -0.8016012463 2.6320092928 -1.313150926 0 -0.3323685222 1.8474015925 -1.6375871281 0 2.342244575 1.1140481197 1.7646413176 0 2.3356231339 0.1740445798 2.0433802591 0 2.7924004942 -2.2446057921 -0.3604329627 0 1.9475566965 -2.4956679393 -0.7632481987 0 -0.4182021601 1.6071228654 1.3056497202 0 -0.4661626476 0.6835842416 0.9670765735 0 -0.4644568739 2.1398350547 0.4850154032 0 -3.1499520707 1.7670552715 1.8109891341 0 -2.1693714828 1.7188249996 1.7626945034 0 -3.4151776044 0.9887747766 2.3163478299 0 2.445631701 -1.6397784932 2.3329529311 0 2.5524495502 -1.9530503506 1.406539814 0 1.5867680597 -1.9791167542 2.6141743896 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 scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 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:-.4796,-1.091,-1.1205;.2009,-.0169,-1.8178;-1.8426,-1.0384,-1.5138;.1005,-2.304,-1.5886;-.3945,-.961,.303;.4689,-1.2392,.6319;1.3985,1.358,1.681;-1.7299,2.3206,-1.2492;2.8969,-1.2989,-.6072;-3.3004,1.3754,-.9663;-3.3383,1.4641,.0095;2.8384,.5004,-.909;2.6971,.7894,.0206;-2.891,.5089,-1.1209;1.944,.4593,-1.2842;-.8016,2.632,-1.3132;-.3324,1.8474,-1.6376;2.3422,1.114,1.7646;2.3356,.174,2.0434;2.7924,-2.2446,-.3604;1.9476,-2.4957,-.7632;-.4182,1.6071,1.3056;-.4662,.6836,.9671;-.4645,2.1398,.485;-3.15,1.7671,1.811;-2.1694,1.7188,1.7627;-3.4152,.9888,2.3163;2.4456,-1.6398,2.333;2.5524,-1.953,1.4065;1.5868,-1.9791,2.6142; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction acidity/ CONF139 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 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 1064.2385199592 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) -0.0341619425 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.450173 0.000000 1.419610 2.304696 0.000000 1.423698 2.300740 2.320062 0.000000 1.431914 2.396587 2.324640 2.372028 0.000000 1.998068 2.750805 3.160273 2.489956 0.964838 0.000000 4.168102 3.945400 5.143403 5.077922 3.239094 2.951383 0.000000 3.635739 3.084582 3.371296 4.985152 3.868034 4.587509 4.393078 0.000000 3.421576 3.221436 4.832437 3.129429 3.431536 2.726531 3.813112 5.909251 0.000000 3.750162 3.862932 2.872526 5.048834 3.938825 4.857749 5.393330 1.854752 6.759196 0.000000 3.997202 4.249454 3.289433 5.345791 3.825409 4.710639 5.024186 2.214689 6.847751 0.980509 0.000000 3.685950 2.837279 4.964418 3.977755 3.749139 3.318907 3.084912 4.929281 1.825323 6.201109 6.318530 0.000000 3.863870 3.203321 5.128789 4.347572 3.563932 3.074748 2.183163 4.853318 2.189787 6.106322 6.072975 0.983749 0.000000 2.893907 3.212770 1.909922 4.132796 3.228156 4.173382 5.193423 2.155699 6.085373 0.970708 1.546040 5.733354 5.710418 0.000000 2.881651 1.884140 4.078488 3.335698 3.163046 2.955044 3.146018 4.118574 2.111283 5.333274 5.530427 0.970798 1.542333 4.838026 0.000000 3.741877 2.876848 3.820482 5.025295 3.960777 4.514846 3.927876 0.981192 5.443249 2.818423 3.089991 4.237546 4.173109 2.985026 3.501392 0.000000 2.987192 1.947405 3.259469 4.174174 3.414252 3.914056 3.774677 1.525678 4.624804 3.079403 3.448949 3.521233 3.612006 2.933497 2.689515 0.970076 0.000000 4.598786 4.324176 5.735369 5.287026 3.732558 3.214126 0.978345 5.207790 3.428601 6.274208 5.955807 2.787663 1.809083 6.006637 3.143682 4.654114 4.389365 0.000000 4.419918 4.416157 5.619731 4.932315 3.430850 2.733941 1.552858 5.654814 3.083815 6.501230 6.163958 3.012600 2.144951 6.119038 3.362665 5.210573 4.844360 0.980482 0.000000 3.551671 3.715208 4.926296 2.959462 3.499110 2.719229 4.369127 6.487034 0.982957 7.112908 7.174741 2.799632 3.059378 6.360928 2.980641 6.132365 5.304699 3.999892 3.440470 0.000000 2.826964 3.210515 4.129429 2.032162 2.996165 2.389873 4.596377 6.079121 1.535538 6.524352 6.649607 3.129073 3.459519 5.706766 3.000531 5.844086 4.982447 4.424483 3.892958 0.969048 0.000000 3.629005 3.574437 4.120356 4.893092 2.757058 3.056575 1.871728 2.959191 4.805562 3.677288 3.198035 4.090837 3.467682 3.634432 3.688457 2.838222 2.954276 2.841454 3.190848 5.283901 5.168176 0.000000 2.739920 2.948071 3.318858 3.972156 1.775092 2.164233 2.107498 3.031274 4.209324 3.499904 3.126558 3.804378 3.303491 3.204700 3.305649 3.017999 2.855984 2.951027 3.044349 4.577643 4.350599 0.984812 0.000000 3.607785 3.224449 3.999505 4.936240 3.107008 3.508678 2.347797 2.154409 4.931139 3.276167 2.990254 3.942070 3.469079 3.335746 3.428542 1.894546 2.146720 3.250731 3.759426 5.526773 5.372510 0.979470 1.533966 0.000000 4.888020 5.251521 4.542506 6.220583 4.160444 4.850158 4.568672 3.418762 7.198022 2.808783 1.836491 6.697990 6.192644 3.200923 6.102340 4.002892 4.453977 5.531075 5.716924 7.491332 7.126156 2.782697 3.014768 3.018121 0.000000 4.366130 4.631481 4.294749 5.706680 3.530258 4.121801 3.587014 3.102725 6.355282 2.973967 2.122504 5.805192 5.251746 3.209327 5.271586 3.487911 3.866914 4.551971 4.770755 6.695942 6.410260 1.813274 2.146078 2.171738 0.982953 0.000000 4.975421 5.583746 4.610081 6.200845 4.120691 4.784073 4.869469 4.162603 7.322724 3.307301 2.356598 7.053262 6.532204 3.509925 6.478026 4.764899 5.086704 5.785152 5.814637 7.493593 7.098181 3.222689 3.257355 3.658616 0.965118 1.546460 0.000000 4.558965 4.990148 5.792088 4.617299 3.556337 2.638490 3.241678 6.778720 2.994022 7.279622 6.963229 3.904446 3.363201 6.710121 4.212068 6.487431 5.970167 2.813757 1.840084 2.782156 3.250706 4.449636 3.967641 5.115561 6.571873 5.736172 6.423290 0.000000 4.040066 4.435664 5.355514 3.886665 3.299420 2.334715 3.517130 6.607198 2.145136 7.138940 6.951959 3.385665 3.076184 6.486948 3.664654 6.298345 5.659710 3.095079 2.230944 1.806869 2.316961 4.637864 4.031996 5.167460 6.820568 5.992087 6.715256 0.983763 0.000000 4.359598 5.041182 5.448474 4.469657 3.209872 2.393028 3.470297 6.664319 3.543470 6.925070 6.549551 4.486326 3.952736 6.339676 4.612020 6.510812 6.033474 3.295470 2.350041 3.220609 3.435692 4.311990 3.743986 5.070168 6.092243 5.339324 5.823791 0.965341 1.546480 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:-.0356,1.5644,-.3675;-.0104,1.3671,1.069;-1.2939,2.1418,-.6816;.9987,2.4973,-.6624;.1146,.3385,-1.0921;1.0344,.0476,-1.1068;.7296,-2.4549,.428;-2.7488,.0103,1.4877;3.0738,.5455,.633;-3.6552,.6568,.0043;-3.6365,-.1627,-.5339;2.1476,-.2171,2.0086;1.9769,-1.0906,1.5895;-2.9035,1.181,-.3158;1.3462,.2977,1.8211;-2.0869,-.3145,2.1351;-1.3375,.2859,1.9976;1.6803,-2.5871,.6171;2.1432,-2.2771,-.1897;3.4504,.9054,-.2006;2.7886,1.55,-.4929;-1.0174,-1.9051,.0419;-.6578,-1.1037,-.4032;-1.3872,-1.542,.873;-3.4409,-1.8097,-1.3224;-2.5625,-1.9552,-.9058;-3.2592,-1.7159,-2.2656;3.1202,-1.5075,-1.5458;3.2724,-.6155,-1.1599;2.5532,-1.355,-2.3121; 0.5793372 0.3607529 0.3012660 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= 1.68D-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 -1012.59583864383 -1012.59583864 1 1.009307080889e+03 -4.543640089630e+03 1.457523345967e+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. PT4716.300S Tue Aug 1 12:49:22 2023 -24.64504 -24.64466 -24.64201 -19.12289 -19.12230 -19.11979 -19.11869 -19.11668 -19.11623 -19.11531 -19.11460 -19.11162 -6.85351 -1.19686 -1.15498 -1.15204 -1.02221 -1.01848 -1.00967 -1.00706 -1.00651 -1.00351 -0.99932 -0.99325 -0.98858 -0.57553 -0.53666 -0.53355 -0.53287 -0.52773 -0.52633 -0.52326 -0.52105 -0.51870 -0.51411 -0.49681 -0.49243 -0.43485 -0.42603 -0.42290 -0.41769 -0.41242 -0.40901 -0.40401 -0.39887 -0.39583 -0.39240 -0.38771 -0.38108 -0.37866 -0.36934 -0.35643 -0.32414 -0.32333 -0.32031 -0.31971 -0.31736 -0.31593 -0.31519 -0.31296 -0.31027 -0.00426 0.02199 0.02809 0.03224 0.06387 0.07500 0.08063 0.08282 0.08808 0.10802 0.11827 0.12046 0.12411 0.13092 0.13738 0.14489 0.14717 0.14937 0.16008 0.16496 0.16927 0.17370 0.17732 0.18338 0.18521 0.19273 0.19703 0.20393 0.21123 0.21716 0.22339 0.22733 0.23079 0.23907 0.24031 0.24904 0.25201 0.25331 0.25920 0.26758 0.26829 0.27067 0.27213 0.27541 0.27863 0.28171 0.28350 0.28751 0.29208 0.30150 0.30817 0.31387 0.31988 0.32839 0.33425 0.34693 0.36454 0.37276 0.38786 0.40699 0.41091 0.42232 0.42695 0.43625 0.46241 0.48256 0.48928 0.49361 0.50953 0.51742 0.52315 0.52883 0.53523 0.54005 0.55245 0.55649 0.56074 0.57230 0.57490 0.58186 0.59003 0.60328 0.60778 0.62446 0.63286 0.64460 0.65073 0.66258 0.66854 0.67872 0.68955 0.70772 0.72147 0.78601 0.93949 0.94971 0.96160 0.96589 0.97081 0.98262 0.98777 0.99168 1.01169 1.01803 1.02251 1.03304 1.04745 1.05578 1.06214 1.06526 1.07134 1.08034 1.08374 1.08926 1.09836 1.10504 1.11024 1.11926 1.12763 1.14356 1.16597 1.19004 1.19513 1.22776 1.25322 1.25892 1.26898 1.27673 1.29653 1.30519 1.31445 1.31818 1.33332 1.33779 1.34496 1.35019 1.36516 1.36907 1.37481 1.38222 1.38875 1.39502 1.40354 1.40505 1.43265 1.43778 1.44499 1.44951 1.45563 1.46428 1.47339 1.47850 1.48613 1.51312 1.51771 1.52989 1.54957 1.55594 1.56235 1.59200 1.59369 1.60571 1.61234 1.63382 1.63985 1.67269 1.68021 1.69506 1.70895 1.72135 1.74170 1.74746 1.76724 1.77760 1.78746 1.80854 1.82894 1.87684 1.99746 2.03994 2.04512 2.05506 2.10617 2.14766 2.16971 2.19944 2.20374 2.22855 2.25019 2.27628 2.28489 2.30318 2.32286 2.34501 2.37541 2.38033 2.39693 2.42051 2.43983 2.49943 2.52066 2.60238 2.61781 2.64921 2.66462 2.69630 2.71280 2.71736 2.73120 2.73620 2.74909 2.76263 2.77344 2.78158 2.79742 2.80712 2.82693 2.86149 3.07308 3.07960 3.08854 3.09712 3.10693 3.11508 3.12686 3.12870 3.13806 3.14431 3.14779 3.15331 3.16179 3.16548 3.16952 3.19386 3.21415 3.21940 3.24655 3.30835 3.31075 3.33250 3.34302 3.35131 3.35394 3.35887 3.39452 3.54455 3.68333 3.68628 3.71133 3.72096 3.73608 3.75784 3.77558 3.78690 3.80218 3.80708 3.82314 3.84654 3.85428 3.85930 3.87243 3.89535 3.90998 3.91208 3.92422 3.93091 3.93283 3.94453 3.94522 3.95076 3.95998 3.98665 4.09514 4.21502 4.22556 4.35625 4.64815 4.66500 5.01766 5.02272 5.02874 5.03782 5.05378 5.06359 5.07139 5.13035 5.21080 5.31870 5.35115 5.35908 5.40086 5.42649 5.43790 5.44624 5.46819 5.48875 5.58204 5.66240 5.67121 5.69222 5.69690 5.71023 5.72389 5.74469 5.75891 6.32441 6.33221 6.41042 6.42641 6.43922 6.46455 6.53429 6.65284 6.66699 14.55915 49.87986 49.90769 49.91131 49.91352 49.92591 49.93599 49.95033 49.96004 49.97823 66.83773 66.85861 66.86596 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 1.036361 -0.509152 -0.451735 -0.464258 -0.808634 0.322068 0.401961 0.378301 0.397306 -0.741174 0.409561 -0.747063 0.413501 0.319904 0.305662 -0.730879 0.326195 -0.818558 0.413097 -0.733103 0.312849 -0.847415 0.438799 0.391144 -0.730664 0.404318 0.313491 -0.693167 0.394267 0.297017 -1.00000 0.0641 -0.7183 -6.5719 6.6113 -144.9448 -118.4382 -93.3729 5.6755 0.9511 9.1130 -26.0262 0.4805 25.5457 5.6755 0.9511 9.1130 5.6880 36.7127 -74.1315 -14.3316 25.0095 -29.2912 -11.6674 -2.1653 -1.5520 -3.1209 -3699.4191 -1561.3320 -799.9114 12.4508 72.3710 46.5903 42.4833 35.3188 68.0503 -856.4718 -621.9641 -345.8651 -21.0797 -12.5836 29.8220 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES12 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/CONF139 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5958386 RMSD=1.764e-09 Dipole=-1.0255984,-1.6064165,1.7701071 Quadrupole=-13.7008867,1.1772325,12.5236542,9.5350346,-11.247745,-6.4375292 PG=C01 [X(B1F3H17O9)] 0 -0.4795903376 -1.0910038164 -1.1204628058 0 0.200850049 -0.0168908453 -1.8178026966 0 -1.8425976902 -1.0384315003 -1.5138312518 0 0.1004627255 -2.303981894 -1.5885855158 0 -0.3944636871 -0.9610470621 0.302998852 0 0.4688779423 -1.2392388405 0.6318816119 0 1.3985162963 1.3580420673 1.6809594648 0 -1.7298567378 2.320572322 -1.2492203762 0 2.8968734276 -1.2988737552 -0.6071719843 0 -3.3004045941 1.3753594251 -0.9662755671 0 -3.3382880855 1.4641323524 0.0094715485 0 2.8383954122 0.50037304 -0.9089892596 0 2.6970824689 0.7894485244 0.0206494332 0 -2.8910355358 0.5088797453 -1.1208816687 0 1.9439785553 0.4592915123 -1.2841964849 0 -0.8016012463 2.6320092928 -1.313150926 0 -0.3323685222 1.8474015925 -1.6375871281 0 2.342244575 1.1140481197 1.7646413176 0 2.3356231339 0.1740445798 2.0433802591 0 2.7924004942 -2.2446057921 -0.3604329627 0 1.9475566965 -2.4956679393 -0.7632481987 0 -0.4182021601 1.6071228654 1.3056497202 0 -0.4661626476 0.6835842416 0.9670765735 0 -0.4644568739 2.1398350547 0.4850154032 0 -3.1499520707 1.7670552715 1.8109891341 0 -2.1693714828 1.7188249996 1.7626945034 0 -3.4151776044 0.9887747766 2.3163478299 0 2.445631701 -1.6397784932 2.3329529311 0 2.5524495502 -1.9530503506 1.406539814 0 1.5867680597 -1.9791167542 2.6141743896 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 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 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:-.4796,-1.091,-1.1205;.2009,-.0169,-1.8178;-1.8426,-1.0384,-1.5138;.1005,-2.304,-1.5886;-.3945,-.961,.303;.4689,-1.2392,.6319;1.3985,1.358,1.681;-1.7299,2.3206,-1.2492;2.8969,-1.2989,-.6072;-3.3004,1.3754,-.9663;-3.3383,1.4641,.0095;2.8384,.5004,-.909;2.6971,.7894,.0206;-2.891,.5089,-1.1209;1.944,.4593,-1.2842;-.8016,2.632,-1.3132;-.3324,1.8474,-1.6376;2.3422,1.114,1.7646;2.3356,.174,2.0434;2.7924,-2.2446,-.3604;1.9476,-2.4957,-.7632;-.4182,1.6071,1.3056;-.4662,.6836,.9671;-.4645,2.1398,.485;-3.15,1.7671,1.811;-2.1694,1.7188,1.7627;-3.4152,.9888,2.3163;2.4456,-1.6398,2.333;2.5524,-1.953,1.4065;1.5868,-1.9791,2.6142; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point acidity/ CONF139 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 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 1064.2385199592 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) -0.0341619425 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.450173 0.000000 1.419610 2.304696 0.000000 1.423698 2.300740 2.320062 0.000000 1.431914 2.396587 2.324640 2.372028 0.000000 1.998068 2.750805 3.160273 2.489956 0.964838 0.000000 4.168102 3.945400 5.143403 5.077922 3.239094 2.951383 0.000000 3.635739 3.084582 3.371296 4.985152 3.868034 4.587509 4.393078 0.000000 3.421576 3.221436 4.832437 3.129429 3.431536 2.726531 3.813112 5.909251 0.000000 3.750162 3.862932 2.872526 5.048834 3.938825 4.857749 5.393330 1.854752 6.759196 0.000000 3.997202 4.249454 3.289433 5.345791 3.825409 4.710639 5.024186 2.214689 6.847751 0.980509 0.000000 3.685950 2.837279 4.964418 3.977755 3.749139 3.318907 3.084912 4.929281 1.825323 6.201109 6.318530 0.000000 3.863870 3.203321 5.128789 4.347572 3.563932 3.074748 2.183163 4.853318 2.189787 6.106322 6.072975 0.983749 0.000000 2.893907 3.212770 1.909922 4.132796 3.228156 4.173382 5.193423 2.155699 6.085373 0.970708 1.546040 5.733354 5.710418 0.000000 2.881651 1.884140 4.078488 3.335698 3.163046 2.955044 3.146018 4.118574 2.111283 5.333274 5.530427 0.970798 1.542333 4.838026 0.000000 3.741877 2.876848 3.820482 5.025295 3.960777 4.514846 3.927876 0.981192 5.443249 2.818423 3.089991 4.237546 4.173109 2.985026 3.501392 0.000000 2.987192 1.947405 3.259469 4.174174 3.414252 3.914056 3.774677 1.525678 4.624804 3.079403 3.448949 3.521233 3.612006 2.933497 2.689515 0.970076 0.000000 4.598786 4.324176 5.735369 5.287026 3.732558 3.214126 0.978345 5.207790 3.428601 6.274208 5.955807 2.787663 1.809083 6.006637 3.143682 4.654114 4.389365 0.000000 4.419918 4.416157 5.619731 4.932315 3.430850 2.733941 1.552858 5.654814 3.083815 6.501230 6.163958 3.012600 2.144951 6.119038 3.362665 5.210573 4.844360 0.980482 0.000000 3.551671 3.715208 4.926296 2.959462 3.499110 2.719229 4.369127 6.487034 0.982957 7.112908 7.174741 2.799632 3.059378 6.360928 2.980641 6.132365 5.304699 3.999892 3.440470 0.000000 2.826964 3.210515 4.129429 2.032162 2.996165 2.389873 4.596377 6.079121 1.535538 6.524352 6.649607 3.129073 3.459519 5.706766 3.000531 5.844086 4.982447 4.424483 3.892958 0.969048 0.000000 3.629005 3.574437 4.120356 4.893092 2.757058 3.056575 1.871728 2.959191 4.805562 3.677288 3.198035 4.090837 3.467682 3.634432 3.688457 2.838222 2.954276 2.841454 3.190848 5.283901 5.168176 0.000000 2.739920 2.948071 3.318858 3.972156 1.775092 2.164233 2.107498 3.031274 4.209324 3.499904 3.126558 3.804378 3.303491 3.204700 3.305649 3.017999 2.855984 2.951027 3.044349 4.577643 4.350599 0.984812 0.000000 3.607785 3.224449 3.999505 4.936240 3.107008 3.508678 2.347797 2.154409 4.931139 3.276167 2.990254 3.942070 3.469079 3.335746 3.428542 1.894546 2.146720 3.250731 3.759426 5.526773 5.372510 0.979470 1.533966 0.000000 4.888020 5.251521 4.542506 6.220583 4.160444 4.850158 4.568672 3.418762 7.198022 2.808783 1.836491 6.697990 6.192644 3.200923 6.102340 4.002892 4.453977 5.531075 5.716924 7.491332 7.126156 2.782697 3.014768 3.018121 0.000000 4.366130 4.631481 4.294749 5.706680 3.530258 4.121801 3.587014 3.102725 6.355282 2.973967 2.122504 5.805192 5.251746 3.209327 5.271586 3.487911 3.866914 4.551971 4.770755 6.695942 6.410260 1.813274 2.146078 2.171738 0.982953 0.000000 4.975421 5.583746 4.610081 6.200845 4.120691 4.784073 4.869469 4.162603 7.322724 3.307301 2.356598 7.053262 6.532204 3.509925 6.478026 4.764899 5.086704 5.785152 5.814637 7.493593 7.098181 3.222689 3.257355 3.658616 0.965118 1.546460 0.000000 4.558965 4.990148 5.792088 4.617299 3.556337 2.638490 3.241678 6.778720 2.994022 7.279622 6.963229 3.904446 3.363201 6.710121 4.212068 6.487431 5.970167 2.813757 1.840084 2.782156 3.250706 4.449636 3.967641 5.115561 6.571873 5.736172 6.423290 0.000000 4.040066 4.435664 5.355514 3.886665 3.299420 2.334715 3.517130 6.607198 2.145136 7.138940 6.951959 3.385665 3.076184 6.486948 3.664654 6.298345 5.659710 3.095079 2.230944 1.806869 2.316961 4.637864 4.031996 5.167460 6.820568 5.992087 6.715256 0.983763 0.000000 4.359598 5.041182 5.448474 4.469657 3.209872 2.393028 3.470297 6.664319 3.543470 6.925070 6.549551 4.486326 3.952736 6.339676 4.612020 6.510812 6.033474 3.295470 2.350041 3.220609 3.435692 4.311990 3.743986 5.070168 6.092243 5.339324 5.823791 0.965341 1.546480 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:-.0356,1.5644,-.3675;-.0104,1.3671,1.069;-1.2939,2.1418,-.6816;.9987,2.4973,-.6624;.1146,.3385,-1.0921;1.0344,.0476,-1.1068;.7296,-2.4549,.428;-2.7488,.0103,1.4877;3.0738,.5455,.633;-3.6552,.6568,.0043;-3.6365,-.1627,-.5339;2.1476,-.2171,2.0086;1.9769,-1.0906,1.5895;-2.9035,1.181,-.3158;1.3462,.2977,1.8211;-2.0869,-.3145,2.1351;-1.3375,.2859,1.9976;1.6803,-2.5871,.6171;2.1432,-2.2771,-.1897;3.4504,.9054,-.2006;2.7886,1.55,-.4929;-1.0174,-1.9051,.0419;-.6578,-1.1037,-.4032;-1.3872,-1.542,.873;-3.4409,-1.8097,-1.3224;-2.5625,-1.9552,-.9058;-3.2592,-1.7159,-2.2656;3.1202,-1.5075,-1.5458;3.2724,-.6155,-1.1599;2.5532,-1.355,-2.3121; 0.5793372 0.3607529 0.3012660 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= 3.81D-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 -1012.60231747615 -1012.64167764506 -0.039360168918 -1012.64186906578 -0.000191420716 -1012.64202735867 -0.000158292893 -1012.64203828154 -0.000010922868 -1012.64203925682 -0.000000975280 -1012.64203927665 -0.000000019832 -1012.64203928429 -0.000000007637 -1012.64203928434 -0.000000000052 -1012.64203928 9 1.009174997763e+03 -4.544178819918e+03 1.458147958740e+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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5.31493 5.32156 5.32909 5.33436 5.34336 5.35432 5.35461 5.36078 5.37488 5.38703 5.38928 5.39565 5.40733 5.41634 5.41708 5.43588 5.44294 5.45184 5.45903 5.46798 5.47932 5.48586 5.55212 5.58785 5.59083 5.59489 5.59829 5.60099 5.60633 5.61333 5.62547 5.63332 5.63566 5.64700 5.65820 5.67512 5.69622 5.70333 5.71527 5.71750 5.74162 5.77254 5.79999 5.81745 5.82464 5.84502 5.85298 5.86320 5.87714 5.88714 5.94000 5.96438 6.00587 6.10294 6.45878 6.50481 6.51931 6.53959 6.59378 6.61921 6.65531 6.65815 6.67241 6.67909 6.69097 6.71309 6.74986 6.77048 6.79993 6.85646 6.87486 6.90255 6.94021 6.95209 6.95834 6.97627 6.98670 6.99413 6.99492 7.01528 7.02769 7.04127 7.05468 7.06894 7.08924 7.09728 7.10738 7.11916 7.12303 7.13694 7.14347 7.15654 7.23469 7.32696 7.37936 7.40543 7.44532 7.46774 7.65344 8.05385 8.08188 14.35943 14.37449 14.37810 14.37929 14.38083 14.38188 14.38595 14.39006 14.39374 14.39674 14.39900 14.40061 14.40463 14.41165 14.41273 14.43123 14.43977 14.44748 14.45423 14.46020 14.46886 14.48093 14.48949 14.50008 14.51188 14.51755 14.56637 14.66930 14.68084 14.68152 14.68940 14.71366 14.71544 14.71569 14.71759 14.79105 14.99976 15.07023 15.07240 15.08070 15.08870 15.08991 15.09152 15.09175 15.10225 16.03993 19.34938 19.37221 19.37643 19.39089 19.40289 19.40656 19.41981 19.43109 19.45191 19.50832 19.53490 19.57545 19.61390 19.64396 19.65295 50.01569 50.01724 50.04785 50.05512 50.05733 50.06759 50.07787 50.09155 50.19658 66.99500 67.07005 67.07752 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 1.289208 -0.507367 -0.540063 -0.512713 -0.974586 0.327535 0.415470 0.401563 0.419449 -0.789228 0.432478 -0.802872 0.433780 0.355846 0.344571 -0.775760 0.349310 -0.858295 0.438840 -0.739750 0.303422 -0.867141 0.519156 0.361051 -0.752843 0.449741 0.284632 -0.722238 0.437361 0.279444 -1.00000 0.0773 -0.9037 -6.2165 6.2823 -141.5134 -116.8395 -92.5199 5.4986 0.8578 8.6713 -24.5558 0.1181 24.4377 5.4986 0.8578 8.6713 4.8042 34.2263 -70.7751 -13.7434 22.2589 -27.3027 -11.0894 -2.7280 -0.8180 -3.0637 -3617.6431 -1544.8040 -791.8832 13.6572 69.3720 42.6718 38.8730 35.5529 65.3294 -841.5622 -614.6368 -343.6049 -19.9306 -12.6806 29.3139 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES12 LAMSABHI 01-Aug-2023 0 Single Point acidity/ CONF139 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.6420393 RMSD=5.055e-09 Dipole=-0.9453892,-1.4728182,1.7453104 Quadrupole=-12.9651434,1.1798535,11.7852899,8.9637466,-10.7931321,-6.2737978 PG=C01 [X(B1F3H17O9)] 0 -0.4795903376 -1.0910038164 -1.1204628058 0 0.200850049 -0.0168908453 -1.8178026966 0 -1.8425976902 -1.0384315003 -1.5138312518 0 0.1004627255 -2.303981894 -1.5885855158 0 -0.3944636871 -0.9610470621 0.302998852 0 0.4688779423 -1.2392388405 0.6318816119 0 1.3985162963 1.3580420673 1.6809594648 0 -1.7298567378 2.320572322 -1.2492203762 0 2.8968734276 -1.2988737552 -0.6071719843 0 -3.3004045941 1.3753594251 -0.9662755671 0 -3.3382880855 1.4641323524 0.0094715485 0 2.8383954122 0.50037304 -0.9089892596 0 2.6970824689 0.7894485244 0.0206494332 0 -2.8910355358 0.5088797453 -1.1208816687 0 1.9439785553 0.4592915123 -1.2841964849 0 -0.8016012463 2.6320092928 -1.313150926 0 -0.3323685222 1.8474015925 -1.6375871281 0 2.342244575 1.1140481197 1.7646413176 0 2.3356231339 0.1740445798 2.0433802591 0 2.7924004942 -2.2446057921 -0.3604329627 0 1.9475566965 -2.4956679393 -0.7632481987 0 -0.4182021601 1.6071228654 1.3056497202 0 -0.4661626476 0.6835842416 0.9670765735 0 -0.4644568739 2.1398350547 0.4850154032 0 -3.1499520707 1.7670552715 1.8109891341 0 -2.1693714828 1.7188249996 1.7626945034 0 -3.4151776044 0.9887747766 2.3163478299 0 2.445631701 -1.6397784932 2.3329529311 0 2.5524495502 -1.9530503506 1.406539814 0 1.5867680597 -1.9791167542 2.6141743896