Gaussian 16 GINC-CIBELES2-140 LAMSABHI Optimization acidity/ CONF43 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:-1.4035,-1.5517,-.5874;-2.7777,-1.5448,-.8876;-1.2303,-2.1442,.686;-.7494,-2.3589,-1.5393;-.8514,-.2177,-.5412;-1.0951,.3498,-1.3091;.6743,3.4437,1.5798;1.124,1.0868,2.1938;1.8623,-2.5476,-1.1323;1.8636,.5275,-.6568;2.0364,.6858,.2956;-1.3089,1.5987,-2.5045;-.5872,2.1849,-2.1775;.9341,.2218,-.6532;-2.1186,2.0325,-2.2184;1.9928,.6813,2.1115;1.8113,-.2847,2.1245;-.1451,3.5796,1.0943;-.6745,2.7723,1.2832;2.6161,-2.1577,-.6777;2.4676,-1.1951,-.7668;.755,3.0449,-1.4591;.4014,3.2967,-.579;1.2875,2.2542,-1.2634;-1.5926,1.3183,1.56;-1.2188,.8887,2.3354;-1.3277,.7416,.8078;1.5247,-2.0205,1.9006;.5863,-2.0561,1.68;1.9645,-2.1481,1.0353; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5229266/Gau-24294.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5229266/" 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/ CONF43 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 5 5 5 6 7 8 9 10 10 10 10 11 12 12 13 16 17 18 18 19 20 20 22 22 25 25 28 28 2 3 4 5 6 14 27 12 18 16 20 11 14 21 24 16 13 15 22 17 28 19 23 25 21 30 23 24 26 27 29 30 1.4066 1.4151 1.4091 1.4445 0.9854 1.8422 1.7225 1.7419 0.962 0.9623 0.9627 0.9808 0.9785 1.8288 1.9186 1.8164 0.9857 0.9621 1.7485 0.983 1.7735 0.9837 1.7829 1.7418 0.978 1.8328 0.9813 0.9732 0.962 0.9841 0.9647 0.979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 2 2 2 3 3 4 1 1 1 6 6 14 11 11 11 14 14 21 6 6 13 8 8 11 7 7 19 9 9 21 13 13 23 10 19 19 26 17 17 29 1 1 1 1 1 1 5 5 5 5 5 5 10 10 10 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 22 22 22 24 25 25 25 28 28 28 3 4 5 4 5 5 6 14 27 14 27 27 14 21 24 21 24 24 13 15 15 11 17 17 19 23 23 21 30 30 23 24 24 22 26 27 27 29 30 30 108.2801 108.1843 112.0663 108.1348 108.1295 111.9145 114.3587 126.0698 115.7 93.1498 102.7795 100.5319 102.3718 98.7562 102.3978 91.1201 89.8404 158.1023 96.2485 102.8572 104.4415 96.0956 104.2621 91.1531 104.21 100.9646 102.4102 103.6874 99.5052 91.4878 102.5917 95.9104 103.0212 163.5514 107.221 103.0496 104.4721 102.8375 99.5874 103.3007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 5 10 12 5 16 18 10 18 5 20 5 10 12 5 16 18 10 18 5 20 6 11 13 14 17 19 21 23 27 30 6 11 13 14 17 19 21 23 27 30 12 16 22 10 28 25 20 22 25 28 12 16 22 10 28 25 20 22 25 28 7 3 5 7 5 8 1 1 8 1 7 3 5 7 5 8 1 1 8 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 168.3692 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 165.0487 172.4164 174.5299 175.2226 179.6949 169.0662 175.813 179.9562 172.8464 176.8439 180.415 178.5149 179.8692 173.3736 182.1899 188.2831 185.4242 177.9261 186.1358 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 2 2 2 3 3 3 4 4 4 1 1 1 6 6 6 27 27 27 1 1 14 14 27 27 1 1 6 6 14 14 14 14 21 21 24 24 11 11 14 14 24 24 11 14 21 6 6 15 15 8 8 11 11 7 7 19 19 7 7 23 23 9 9 21 21 13 23 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 16 16 16 16 18 18 18 18 18 18 18 18 20 20 20 20 22 22 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 25 25 25 25 25 25 16 16 16 16 16 16 20 20 20 20 20 20 24 24 24 22 22 22 22 28 28 28 28 22 22 22 22 25 25 25 25 28 28 28 28 24 24 6 14 27 6 14 27 6 14 27 11 21 24 11 21 24 11 21 24 13 15 13 15 13 15 19 26 19 26 19 26 8 17 8 17 8 17 9 30 9 30 9 30 22 22 22 23 24 23 24 29 30 29 30 13 24 13 24 26 27 26 27 17 29 17 29 10 10 -47.9334 -161.7874 71.2341 -167.1993 78.9468 -48.0317 73.8053 -40.0486 -167.0271 -100.4861 -0.8422 157.309 135.2075 -125.1486 33.0025 31.7705 131.4144 -70.4344 -165.8447 88.8204 -33.7771 -139.1119 66.532 -38.8029 177.4705 65.6344 -57.2402 -169.0764 38.2623 -73.5738 -42.8714 61.2442 -134.3219 -30.2062 47.929 152.0447 131.0086 32.4509 28.8435 -69.7142 -53.2403 -151.798 -80.5599 22.0762 114.6834 -66.3547 37.7376 37.4897 141.582 16.4631 121.802 -78.7572 26.5817 141.7607 43.603 35.1403 -63.0174 18.4445 -91.2613 122.9355 13.2297 -125.2222 -21.1184 -21.5821 82.5216 -50.0033 54.4086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1058.5868600911 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= 1.14D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Berny optimization. local minimum Step number 43 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00209 0.00253 0.00316 0.00375 0.00503 0.00572 0.00645 0.00657 0.00744 0.00768 0.00868 0.01103 0.01210 0.01456 0.01570 0.01997 0.02073 0.02494 0.03120 0.03378 0.03475 0.04007 0.04269 0.04470 0.04556 0.04857 0.04930 0.05017 0.05139 0.05431 0.05489 0.05641 0.05911 0.06018 0.06153 0.06233 0.06384 0.06547 0.06628 0.06840 0.06888 0.07085 0.07349 0.07458 0.07877 0.08093 0.08260 0.08403 0.08713 0.09090 0.09166 0.09501 0.10065 0.10507 0.12209 0.12666 0.15157 0.21533 0.24419 0.25939 0.27406 0.35135 0.40291 0.41857 0.43673 0.44783 0.47387 0.47979 0.48594 0.48999 0.49371 0.50422 0.50866 0.51503 0.52926 0.52983 0.53896 0.54986 0.55188 0.55336 0.58112 0.60861 0.87078 -4.21780479e-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 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 2.67595 2.70600 2.72009 2.71152 1.85633 3.38643 3.30038 3.38553 1.82408 1.82486 1.83644 1.85273 1.85921 3.59773 3.54393 3.49903 1.86366 1.82368 3.38023 1.85982 3.40785 1.86165 3.42997 3.34586 1.84808 3.55305 1.85559 1.84979 1.82400 1.86405 1.83539 1.85193 1.89918 1.87642 1.96630 1.86548 1.89757 1.95558 1.99904 2.14436 2.01096 1.71710 1.89091 1.65192 1.80309 1.69834 1.73825 1.51317 1.56312 2.84659 1.66090 1.91494 1.83684 1.72834 1.83149 1.57898 1.83286 1.88788 1.78095 1.79451 1.64313 1.59625 1.81776 1.68985 1.80255 2.88874 1.96565 1.83264 1.82943 1.90066 1.73030 1.79303 2.89370 2.91775 2.99365 3.07183 3.09406 3.20459 2.82470 3.04789 3.13409 2.92846 3.03600 3.15375 3.06479 3.17372 2.96084 3.21090 3.27356 3.19030 3.08721 3.23958 -0.57893 -2.65687 1.63207 -2.68552 1.51972 -0.47451 1.53972 -0.53822 -2.53246 -1.76767 -0.06831 2.78442 2.30170 -2.28213 0.57060 0.39823 2.09759 -1.33287 -2.88425 1.54456 -0.58902 -2.44339 1.06700 -0.78737 3.09005 1.01806 -0.92790 -2.99989 0.82051 -1.25148 -0.97065 0.85542 -2.49038 -0.66431 0.61310 2.43917 2.17989 0.54412 0.39072 -1.24505 -0.57485 -2.21062 -1.32561 0.47951 1.82503 -1.19492 0.63214 0.74069 2.56775 0.45057 2.29537 -1.25647 0.58833 2.74947 1.01429 0.83755 -0.89763 0.04960 -1.93293 2.01995 0.03742 -2.10233 -0.18525 -0.30809 1.60898 -0.97424 0.88160 0.00001 -0.00003 0.00003 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00002 -0.00001 0.00003 0.00004 -0.00002 0.00000 -0.00003 0.00000 -0.00000 -0.00001 0.00002 0.00001 0.00007 0.00003 -0.00006 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00001 -0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00002 -0.00001 -0.00000 -0.00003 0.00001 0.00002 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00010 -0.00007 0.00004 -0.00017 0.00001 -0.00046 0.00020 0.00022 0.00001 -0.00000 -0.00003 0.00018 -0.00003 -0.00021 0.00031 -0.00161 0.00002 0.00000 -0.00028 -0.00002 -0.00005 0.00007 0.00071 -0.00049 0.00009 0.00024 -0.00013 -0.00005 0.00002 0.00004 -0.00007 -0.00012 0.00001 0.00004 0.00000 -0.00003 0.00009 -0.00011 -0.00006 0.00019 -0.00011 0.00004 -0.00012 0.00008 -0.00012 -0.00002 0.00015 -0.00012 0.00008 -0.00013 -0.00029 -0.00029 0.00005 0.00060 -0.00023 0.00006 -0.00012 -0.00032 -0.00020 0.00013 -0.00073 -0.00023 0.00004 0.00019 0.00008 -0.00034 -0.00036 -0.00034 -0.00023 -0.00016 0.00008 0.00017 0.00002 0.00083 0.00019 -0.00033 -0.00021 0.00015 0.00007 -0.00032 -0.00028 0.00039 0.00030 -0.00103 -0.00005 -0.00014 0.00030 -0.00056 -0.00063 0.00038 0.00040 0.00081 0.00035 0.00019 0.00003 0.00028 0.00012 -0.00005 0.00032 0.00016 -0.00000 0.00002 -0.00001 -0.00015 -0.00016 -0.00018 -0.00032 -0.00003 -0.00006 -0.00020 -0.00030 -0.00022 0.00007 0.00015 0.00018 0.00027 -0.00003 0.00072 -0.00022 0.00053 -0.00017 0.00058 -0.00010 -0.00035 0.00001 -0.00024 0.00018 -0.00007 -0.00085 -0.00014 -0.00070 0.00001 -0.00129 -0.00057 0.00114 0.00104 0.00098 -0.00028 -0.00012 -0.00066 -0.00050 0.00126 0.00145 0.00056 0.00075 -0.00064 -0.00079 -0.00026 -0.00041 0.00005 0.00061 -0.00033 0.00024 -0.00049 -0.00064 -0.00036 -0.00051 -0.00058 -0.00047 0.00005 -0.00001 0.00010 0.00009 -0.00001 -0.00012 0.00004 -0.00002 0.00000 0.00003 0.00002 0.00004 0.00008 -0.00057 0.00004 -0.00080 0.00001 0.00001 -0.00010 0.00003 0.00023 0.00007 0.00044 -0.00066 -0.00000 0.00029 0.00001 0.00003 0.00002 0.00000 0.00007 0.00005 -0.00004 -0.00005 -0.00002 0.00002 0.00003 0.00007 -0.00005 0.00030 -0.00000 -0.00018 -0.00018 0.00008 -0.00005 -0.00028 0.00013 -0.00010 -0.00015 0.00015 -0.00011 -0.00019 -0.00003 0.00026 0.00011 0.00041 0.00006 0.00024 -0.00014 -0.00009 -0.00007 -0.00011 -0.00003 0.00000 0.00002 -0.00014 0.00003 -0.00003 0.00009 0.00002 -0.00011 -0.00010 0.00002 0.00005 0.00012 -0.00015 -0.00014 -0.00005 0.00037 0.00018 0.00042 -0.00013 -0.00004 0.00047 -0.00024 -0.00040 -0.00041 0.00013 -0.00032 -0.00038 0.00027 -0.00003 0.00027 0.00032 -0.00004 0.00032 0.00037 0.00001 0.00024 0.00029 -0.00007 0.00028 -0.00004 0.00015 0.00021 -0.00012 0.00008 0.00040 0.00008 0.00027 -0.00058 -0.00049 -0.00035 -0.00025 -0.00030 -0.00021 0.00028 0.00010 -0.00006 -0.00024 -0.00018 -0.00037 -0.00012 0.00005 -0.00001 0.00016 -0.00032 -0.00015 -0.00016 -0.00010 -0.00015 -0.00008 0.00048 0.00055 0.00042 0.00035 -0.00063 0.00018 0.00020 -0.00003 -0.00000 0.00019 -0.00001 -0.00013 -0.00032 0.00014 0.00008 -0.00000 -0.00005 -0.00005 -0.00014 0.00016 0.00007 0.00020 0.00018 0.00011 0.00009 -0.00015 -0.00017 0.00015 -0.00007 0.00014 -0.00009 0.00001 -0.00058 0.00024 0.00021 0.00001 0.00003 -0.00001 0.00022 0.00005 -0.00078 0.00036 -0.00241 0.00004 0.00001 -0.00037 0.00001 0.00018 0.00014 0.00115 -0.00115 0.00009 0.00053 -0.00012 -0.00001 0.00003 0.00005 0.00000 -0.00007 -0.00004 -0.00001 -0.00002 -0.00001 0.00011 -0.00004 -0.00011 0.00049 -0.00011 -0.00014 -0.00030 0.00016 -0.00017 -0.00029 0.00027 -0.00022 -0.00007 0.00002 -0.00040 -0.00048 0.00002 0.00086 -0.00013 0.00046 -0.00006 -0.00008 -0.00034 0.00004 -0.00079 -0.00034 0.00001 0.00019 0.00010 -0.00047 -0.00034 -0.00037 -0.00014 -0.00014 -0.00002 0.00007 0.00005 0.00088 0.00032 -0.00048 -0.00035 0.00009 0.00044 -0.00014 0.00014 0.00026 0.00026 -0.00057 -0.00029 -0.00054 -0.00011 -0.00043 -0.00095 0.00000 0.00067 0.00078 0.00062 0.00051 -0.00001 0.00060 0.00049 -0.00004 0.00056 0.00045 -0.00007 0.00030 -0.00005 0.00001 0.00006 -0.00030 -0.00024 0.00037 0.00002 0.00007 -0.00088 -0.00070 -0.00028 -0.00010 -0.00012 0.00006 0.00025 0.00081 -0.00028 0.00029 -0.00036 0.00021 -0.00022 -0.00030 -0.00000 -0.00008 -0.00014 -0.00022 -0.00102 -0.00023 -0.00085 -0.00007 -0.00081 -0.00003 0.00157 0.00140 0.00035 -0.00010 0.00008 -0.00069 -0.00050 0.00145 0.00144 0.00043 0.00043 -0.00051 -0.00071 -0.00026 -0.00046 -0.00000 0.00048 -0.00017 0.00031 -0.00028 -0.00046 -0.00025 -0.00042 -0.00072 -0.00064 2.67610 2.70593 2.72024 2.71144 1.85634 3.38585 3.30061 3.38574 1.82409 1.82489 1.83643 1.85295 1.85925 3.59695 3.54428 3.49663 1.86369 1.82368 3.37985 1.85983 3.40803 1.86179 3.43113 3.34471 1.84817 3.55358 1.85548 1.84978 1.82403 1.86410 1.83539 1.85186 1.89914 1.87641 1.96629 1.86547 1.89769 1.95554 1.99893 2.14485 2.01085 1.71696 1.89061 1.65208 1.80292 1.69804 1.73852 1.51295 1.56304 2.84661 1.66050 1.91446 1.83686 1.72920 1.83136 1.57945 1.83280 1.88780 1.78061 1.79454 1.64234 1.59592 1.81778 1.69004 1.80265 2.88827 1.96532 1.83227 1.82929 1.90051 1.73028 1.79310 2.89375 2.91863 2.99397 3.07135 3.09371 3.20468 2.82515 3.04775 3.13423 2.92873 3.03625 3.15319 3.06450 3.17317 2.96073 3.21047 3.27261 3.19030 3.08788 3.24036 -0.57831 -2.65636 1.63206 -2.68492 1.52021 -0.47455 1.54029 -0.53777 -2.53253 -1.76737 -0.06836 2.78442 2.30175 -2.28243 0.57036 0.39860 2.09761 -1.33279 -2.88514 1.54386 -0.58930 -2.44349 1.06688 -0.78731 3.09030 1.01887 -0.92818 -2.99961 0.82016 -1.25127 -0.97087 0.85512 -2.49038 -0.66439 0.61296 2.43895 2.17888 0.54389 0.38987 -1.24512 -0.57566 -2.21065 -1.32404 0.48090 1.82539 -1.19503 0.63222 0.74000 2.56725 0.45202 2.29681 -1.25603 0.58876 2.74897 1.01358 0.83729 -0.89810 0.04960 -1.93245 2.01978 0.03772 -2.10261 -0.18571 -0.30834 1.60856 -0.97496 0.88096 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000013 0.001717 0.000454 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.997633e-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 5 5 5 6 7 8 9 10 10 10 10 11 12 12 13 16 17 18 18 19 20 20 22 22 25 25 28 28 2 3 4 5 6 14 27 12 18 16 20 11 14 21 24 16 13 15 22 17 28 19 23 25 21 30 23 24 26 27 29 30 1.4161 1.432 1.4394 1.4349 0.9823 1.792 1.7465 1.7915 0.9653 0.9657 0.9718 0.9804 0.9839 1.9038 1.8754 1.8516 0.9862 0.965 1.7887 0.9842 1.8034 0.9851 1.8151 1.7706 0.978 1.8802 0.9819 0.9789 0.9652 0.9864 0.9712 0.98 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 2 2 2 3 3 4 1 1 1 6 6 14 11 11 11 14 14 21 6 6 13 8 8 11 7 7 19 9 9 21 13 13 23 10 19 19 26 17 17 29 1 1 1 1 1 1 5 5 5 5 5 5 10 10 10 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 22 22 22 24 25 25 25 28 28 28 3 4 5 4 5 5 6 14 27 14 27 27 14 21 24 21 24 24 13 15 15 11 17 17 19 23 23 21 30 30 23 24 24 22 26 27 27 29 30 30 108.815 107.511 112.6608 106.884 108.7228 112.0463 114.5366 122.8629 115.2195 98.3826 108.3413 94.6482 103.3093 97.3076 99.5943 86.6984 89.5599 163.0975 95.1623 109.7182 105.2432 99.0265 104.9364 90.4691 105.0151 108.1678 102.0409 102.8176 94.1442 91.4586 104.1503 96.8213 103.2787 165.5129 112.6235 105.0027 104.8186 108.8995 99.1388 102.7332 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 5 10 12 5 16 18 10 18 5 20 5 10 12 5 16 18 10 18 5 6 11 13 14 17 19 21 23 27 30 6 11 13 14 17 19 21 23 27 12 16 22 10 28 25 20 22 25 28 12 16 22 10 28 25 20 22 25 7 3 5 7 5 8 1 1 8 1 7 3 5 7 5 8 1 1 8 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 165.7965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 167.1747 171.5235 176.0027 177.2765 183.6094 161.8435 174.631 179.5704 167.7887 173.9497 180.6968 175.5994 181.8405 169.6436 183.9712 187.5611 182.7908 176.8838 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2 2 2 3 3 3 4 4 4 1 1 1 6 6 6 27 27 27 1 1 14 14 27 27 1 1 6 6 14 14 14 14 21 21 24 24 11 11 14 14 24 24 11 14 21 6 6 15 15 8 8 11 11 7 7 19 19 7 7 23 23 9 9 21 21 13 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 16 16 16 16 18 18 18 18 18 18 18 18 20 20 20 20 22 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 25 25 25 25 25 25 16 16 16 16 16 16 20 20 20 20 20 20 24 24 24 22 22 22 22 28 28 28 28 22 22 22 22 25 25 25 25 28 28 28 28 24 6 14 27 6 14 27 6 14 27 11 21 24 11 21 24 11 21 24 13 15 13 15 13 15 19 26 19 26 19 26 8 17 8 17 8 17 9 30 9 30 9 30 22 22 22 23 24 23 24 29 30 29 30 13 24 13 24 26 27 26 27 17 29 17 29 10 -33.1701 -152.2276 93.511 -153.8687 87.0737 -27.1877 88.2197 -30.8378 -145.0992 -101.2801 -3.914 159.5353 131.8774 -130.7565 32.6928 22.8169 120.183 -76.3677 -165.2555 88.4969 -33.7483 -139.9959 61.1347 -45.1129 177.0468 58.3304 -53.1648 -171.8812 47.012 -71.7044 -55.6142 49.0119 -142.6883 -38.0621 35.1281 139.7542 124.8987 31.176 22.3867 -71.3361 -32.9367 -126.6594 -75.9518 27.4737 104.5667 -68.464 36.2191 42.4383 147.1215 25.816 131.5151 -71.9902 33.7088 157.5332 58.1144 47.9881 -51.4306 2.8419 -110.7487 115.7346 2.144 -120.4544 -10.6142 -17.6524 92.1878 -55.8198 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0333096703 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:-1.4035,-1.5517,-.5874;-2.7777,-1.5448,-.8876;-1.2303,-2.1442,.686;-.7494,-2.3589,-1.5393;-.8514,-.2176,-.5412;-1.0951,.3499,-1.3091;.6743,3.4437,1.5798;1.1241,1.0868,2.1938;1.8623,-2.5475,-1.1323;1.8636,.5276,-.6568;2.0364,.6858,.2956;-1.3089,1.5987,-2.5045;-.5872,2.1849,-2.1775;.9341,.2218,-.6532;-2.1186,2.0325,-2.2184;1.9928,.6813,2.1115;1.8113,-.2847,2.1245;-.1451,3.5796,1.0943;-.6745,2.7723,1.2832;2.6161,-2.1577,-.6777;2.4676,-1.1951,-.7668;.755,3.0449,-1.4591;.4014,3.2967,-.5791;1.2875,2.2542,-1.2634;-1.5926,1.3183,1.56;-1.2188,.8887,2.3354;-1.3277,.7416,.8078;1.5247,-2.0205,1.9006;.5863,-2.0561,1.68;1.9645,-2.1481,1.0353; 0.000000 1.406620 0.000000 1.415148 2.286911 0.000000 1.409093 2.280619 2.286812 0.000000 1.444503 2.364705 2.315468 2.364630 0.000000 2.057158 2.568770 3.196765 2.740377 0.985441 0.000000 5.828137 6.548938 5.970813 6.739834 4.497952 4.587812 0.000000 4.591888 5.625319 4.272724 5.414751 3.617280 4.211701 2.476698 0.000000 3.457479 4.753413 3.610165 2.650006 3.625209 4.143953 6.682950 4.981693 0.000000 3.873203 5.088135 4.302723 3.992271 2.817759 3.034916 3.862695 2.997611 3.111658 0.000000 4.197487 5.436078 4.339677 4.516429 3.139419 3.534705 3.333204 2.143934 3.538934 0.980790 0.000000 3.689027 3.827909 4.918807 4.111769 2.713423 1.741877 4.900851 5.315603 5.397291 3.824417 4.457026 0.000000 4.142084 4.513616 5.230158 4.591234 2.918797 2.092698 4.158474 4.821063 5.430332 3.326506 3.904700 0.985655 0.000000 2.934942 4.117428 3.475059 3.206142 1.842216 2.136435 3.928669 2.981607 2.959754 0.978456 1.526613 3.217855 2.914086 0.000000 4.002238 3.873288 5.164256 4.649721 3.079245 2.169254 4.921122 5.556680 6.164756 4.534462 5.039621 0.962121 1.539544 3.879168 0.000000 4.879003 6.058649 4.517039 5.485510 3.991790 4.620094 3.106777 0.962283 4.578715 2.775515 1.816387 5.748921 5.226130 2.995870 6.121847 0.000000 4.392518 5.631970 3.844232 4.927781 3.768363 4.543063 3.935819 1.535701 3.966074 2.897916 2.082651 5.891560 5.509894 2.956584 6.298749 0.983011 0.000000 5.544531 6.092456 5.840088 6.524329 4.194399 4.136451 0.962025 3.005600 6.821262 4.051662 3.710893 4.269646 3.584027 3.936189 4.154762 3.742396 4.452192 0.000000 4.767310 5.270006 4.983742 5.856712 3.507062 3.572828 1.535512 2.627705 6.369519 3.904348 3.560544 4.015743 3.511238 3.583624 3.859206 3.488961 4.028957 0.983712 0.000000 4.065992 5.432520 4.080982 3.479880 3.975675 4.523197 6.343714 4.582485 0.962702 2.788814 3.060918 5.731790 5.600783 2.914017 6.507620 4.028395 3.465254 6.609169 6.243237 0.000000 3.891583 5.258283 4.084803 3.507180 3.467279 3.920919 5.499185 3.972134 1.526096 1.828826 2.202876 5.008694 4.769315 2.090920 5.792927 3.468539 3.101447 5.752208 5.460352 0.978048 0.000000 5.152475 5.819990 5.955698 5.609909 3.750671 3.272432 3.065985 4.161038 5.710416 2.865286 3.207232 2.728461 1.748517 2.941422 3.139963 4.457342 5.004452 2.759669 3.104467 5.580501 4.624983 0.000000 5.173415 5.800123 5.819462 5.850797 3.731133 3.384687 2.180981 3.618655 6.049430 3.132446 3.202341 3.084746 2.183644 3.121627 3.261254 4.075779 4.703586 1.782896 2.213650 5.887737 4.947832 0.981278 0.000000 4.709895 5.576675 5.430054 5.050311 3.347601 3.050456 3.142392 3.652649 4.837788 1.918613 2.334747 2.951545 2.086846 2.151277 3.544424 3.789607 4.265932 3.060678 3.256194 4.644688 3.679265 0.973221 1.529841 0.000000 3.589399 3.948738 3.589426 4.882451 2.706225 3.068778 3.107434 2.799150 5.842052 4.181422 3.894619 4.084033 3.966222 3.533392 3.881117 3.683021 3.804546 2.725030 1.741762 5.899379 5.311880 4.196141 3.530655 4.140349 0.000000 3.812157 4.328978 3.452463 5.077499 3.103891 3.686242 3.268359 2.355445 5.772913 4.310973 3.846830 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0.980001 1.524242 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:-1.804,-1.0383,-.4008;-2.161,-2.3236,-.8759;-2.1738,-.0638,-1.3827;-2.5977,-.7736,.7705;-.3987,-.9168,-.1378;.0293,-1.7412,.1819;3.8978,1.0349,-.9276;1.8439,2.2414,-.779;-2.3573,.9155,1.6202;.703,.8172,1.7262;1.0236,1.5539,1.1643;1.1766,-2.9451,.8482;1.8817,-2.2886,1.0588;.2682,.2138,1.0821;1.5364,-3.483,.1322;1.3495,2.8001,-.1658;.4137,2.7382,-.4643;3.6377,.1125,-1.0425;2.7501,.1487,-1.4684;-1.9757,1.7454,1.9519;-1.0329,1.5166,2.0755;2.9389,-.9038,1.4639;3.2457,-.5728,.5918;2.2249,-.2784,1.7032;1.1309,.0616,-2.1793;.7718,.9317,-2.3928;.5527,-.2795,-1.4565;-1.368,2.5828,-.6957;-1.5575,1.7263,-1.1126;-1.6334,2.433,.2357; 0.5165034 0.3964249 0.3240502 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= 401 401 401 401 401 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= 1.11D-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= 401 401 401 401 401 MxSgAt= 30 MxSgA2= 30. 1 1.85233323e+00 1.07803833e+00 -1.29796209e+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 0.004564182 0.009317957 0.001105573 -0.010380673 0.000356946 -0.002832459 0.003240407 -0.003930883 0.009852296 0.005814584 -0.006525018 -0.007358882 0.001934600 0.002514611 0.000052655 -0.000360570 -0.002378162 0.000619641 0.003322573 0.000232760 0.001941509 -0.003413886 0.003086091 0.001233333 -0.003159040 -0.002112894 -0.002189195 0.001744846 0.001212186 -0.001484130 0.001163190 0.000474442 0.000612375 0.000128501 -0.001143053 -0.002236075 0.001304972 0.001230866 0.000371776 -0.003962536 -0.001567675 -0.000461412 -0.003411376 0.001330640 -0.000018856 0.002594851 0.000897983 0.000181010 0.000100717 -0.002201501 0.000189268 -0.001020171 0.002458656 -0.001574789 -0.001713681 -0.001966570 0.000628262 0.002658666 -0.001827513 0.001645519 -0.000369534 0.003585826 -0.000160453 -0.000066590 0.001934015 -0.002460327 -0.000547400 0.001132155 0.001484768 0.002320960 -0.003451878 0.000700456 -0.001394515 0.003150009 0.000750721 0.000495555 -0.001412121 0.003417727 0.000677506 -0.003240402 -0.003397628 0.001921809 -0.000098603 0.002540688 -0.005673247 -0.000498387 -0.001210507 0.001485302 -0.000560484 -0.001942864 0.010380673 0.002957969 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.59575191545 -1012.59575348497 -0.000001569518 -1012.59575345775 0.000000027219 -1012.59575351923 -0.000000061477 -1012.59575351947 -0.000000000239 -1012.59575351954 -0.000000000070 -1012.59575352 6 1.009310412184e+03 -4.553218800246e+03 1.462855436134e+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) PT37663.900S Tue Aug 1 19:10:51 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 1.043396 -0.482175 -0.486069 -0.472044 -1.006379 0.458262 0.302349 0.307805 0.307228 -0.827561 0.401810 -0.758260 0.425696 0.410993 0.316056 -0.721534 0.408520 -0.708294 0.399033 -0.703577 0.393552 -0.783155 0.410458 0.368333 -0.710547 0.297009 0.416303 -0.709765 0.317364 0.385195 -1.00000 -24.63738 -24.63505 -24.63280 -19.12137 -19.12128 -19.12110 -19.12087 -19.11860 -19.11769 -19.11522 -19.11107 -19.10627 -6.84585 -1.18817 -1.14592 -1.14306 -1.02249 -1.01673 -1.01233 -1.00695 -1.00615 -1.00542 -0.99585 -0.99198 -0.98473 -0.56876 -0.53445 -0.53409 -0.53051 -0.52820 -0.52483 -0.52225 -0.52172 -0.51591 -0.51135 -0.49136 -0.48599 -0.43444 -0.42107 -0.41990 -0.41193 -0.40994 -0.40533 -0.40167 -0.40053 -0.39575 -0.39131 -0.38570 -0.37798 -0.37425 -0.36170 -0.34525 -0.32438 -0.32191 -0.32152 -0.31976 -0.31726 -0.31572 -0.31386 -0.31206 -0.31031 -0.00396 0.02255 0.02673 0.03348 0.05224 0.06884 0.07576 0.08806 0.09189 0.10768 0.11162 0.12456 0.13114 0.13686 0.14004 0.14079 0.14673 0.16146 0.16460 0.17081 0.17499 0.17918 0.18157 0.18658 0.18981 0.19862 0.20640 0.20958 0.21411 0.21671 0.21978 0.23053 0.23500 0.23775 0.24342 0.24379 0.25202 0.25642 0.25761 0.26676 0.26934 0.27024 0.27465 0.27720 0.28117 0.28397 0.28557 0.28903 0.29276 0.29837 0.30974 0.31884 0.32446 0.32989 0.33767 0.34249 0.35671 0.36946 0.38026 0.39130 0.40860 0.42512 0.42893 0.44552 0.47342 0.47749 0.47762 0.48863 0.49843 0.50616 0.50763 0.52154 0.52842 0.53705 0.54467 0.55063 0.56035 0.56325 0.57358 0.58123 0.59057 0.59446 0.60356 0.61015 0.63010 0.64159 0.65107 0.66993 0.67342 0.68404 0.70788 0.72388 0.75164 0.80225 0.93697 0.94328 0.96911 0.97313 0.97932 0.98544 0.99160 0.99927 1.01089 1.01843 1.02537 1.03928 1.04151 1.04681 1.05988 1.06983 1.07626 1.08172 1.08402 1.09498 1.10166 1.11541 1.12076 1.14184 1.15574 1.17876 1.19580 1.21052 1.22885 1.26104 1.26609 1.27110 1.28500 1.29541 1.30708 1.31521 1.32345 1.32717 1.33792 1.34500 1.34712 1.35882 1.37089 1.37887 1.38193 1.39109 1.39719 1.40825 1.41548 1.41903 1.43200 1.43662 1.43999 1.45423 1.45932 1.46883 1.47709 1.48286 1.49424 1.50464 1.52177 1.52894 1.54702 1.56121 1.57607 1.58389 1.59714 1.60401 1.62845 1.64690 1.65793 1.67734 1.69616 1.71299 1.71865 1.73054 1.74116 1.74930 1.77244 1.77902 1.80670 1.83210 1.85925 1.87405 2.01437 2.03499 2.04704 2.06761 2.07239 2.09935 2.11546 2.16580 2.20988 2.23448 2.27250 2.28819 2.29518 2.31022 2.32307 2.34484 2.37400 2.39234 2.40279 2.41637 2.45348 2.47408 2.51758 2.59029 2.60949 2.61612 2.65637 2.67269 2.68635 2.70790 2.73000 2.74200 2.74892 2.76200 2.78235 2.78616 2.81803 2.84302 2.87281 2.91660 3.07763 3.08192 3.09449 3.09850 3.10472 3.11727 3.12309 3.12841 3.13238 3.13918 3.14578 3.15341 3.15752 3.16318 3.16708 3.17848 3.20018 3.20523 3.24974 3.31749 3.32568 3.32802 3.34324 3.35695 3.36636 3.38221 3.39741 3.56347 3.67429 3.69468 3.71691 3.72385 3.73287 3.75491 3.76029 3.79500 3.81436 3.81619 3.83776 3.84186 3.85273 3.86746 3.88805 3.90643 3.91551 3.92163 3.93150 3.93804 3.94355 3.94668 3.95542 3.96473 3.97665 3.99691 4.10458 4.21863 4.23796 4.38317 4.65078 4.66067 5.01178 5.02247 5.03224 5.04531 5.05158 5.06038 5.08450 5.14461 5.20480 5.34288 5.37198 5.38674 5.41408 5.42747 5.43397 5.45746 5.47185 5.50789 5.64716 5.65940 5.66647 5.68315 5.69574 5.70003 5.70392 5.74057 5.77951 6.31817 6.33838 6.36333 6.39906 6.45194 6.45659 6.47535 6.60978 6.63666 14.56737 49.89371 49.89881 49.90045 49.91239 49.92861 49.94660 49.94790 49.97571 49.99523 66.83821 66.85653 66.86833 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 1.084912 -0.460391 -0.506265 -0.488851 -1.032927 0.480854 0.308624 0.294306 0.320579 -0.836368 0.403774 -0.747446 0.412249 0.420893 0.316888 -0.689659 0.388066 -0.713149 0.391847 -0.716541 0.377537 -0.785812 0.411896 0.374394 -0.715496 0.299369 0.428335 -0.705200 0.317919 0.365660 -1.00000 2.48974878e+00 8.77258471e-01 -1.48936580e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.3283 2.2298 -3.7856 7.7039 -121.5508 -112.2258 -106.9274 4.0454 -7.0823 -4.9764 -7.9828 1.3422 6.6406 4.0454 -7.0823 -4.9764 -4.0323 -63.8111 -24.8266 45.6460 34.2265 -18.5521 -6.6794 11.5104 -27.1406 12.4177 -2432.4418 -1769.6844 -971.2032 137.6277 -27.3904 -55.7952 60.8663 17.3356 -58.5719 -672.3230 -640.0227 -451.8018 -35.0805 -51.5746 74.3447 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.5957535 8.742E-9 2.685E-5 -1.2982244,-6.7709863,8.0692108,-1.8643607,-1.1687465,4.4266141 C01 [X(B1F3H17O9)] -0.051699 2.2956393 1.9783856 -0.000001268 0.000008234 0.000056690 -0.000004998 -0.000008431 -0.000008808 -0.000015029 0.000003799 -0.000040251 0.000022744 -0.000021485 -0.000026004 0.000017567 0.000014647 -0.000009594 0.000019193 0.000000144 0.000012200 -0.000012353 0.000005188 0.000008004 -0.000024337 0.000002139 0.000028965 0.000008348 0.000017195 0.000007979 0.000051188 0.000019117 -0.000020485 0.000016783 0.000005651 0.000064312 -0.000004092 0.000028582 -0.000019538 0.000010688 -0.000008634 0.000024341 -0.000050973 -0.000012038 -0.000017091 -0.000003842 -0.000011389 0.000006293 0.000019056 0.000001760 -0.000074029 -0.000014261 -0.000005952 0.000027054 0.000027344 0.000060460 0.000038376 -0.000061149 -0.000118477 0.000008276 0.000027177 0.000002387 -0.000043718 -0.000023496 0.000010627 0.000025931 0.000000748 0.000006669 0.000033617 -0.000015420 -0.000016593 -0.000028011 0.000004185 0.000004671 -0.000036891 0.000007400 0.000025566 0.000005299 -0.000000715 -0.000009728 0.000003739 0.000012134 0.000015916 -0.000020216 -0.000000989 -0.000031747 -0.000002754 -0.000003776 -0.000004225 -0.000010558 -0.000007860 0.000015948 0.000006871 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:-1.2505,-1.6145,-.7075;-2.5498,-1.7413,-1.256;-1.2553,-2.1506,.6203;-.3681,-2.4409,-1.4888;-.8042,-.2519,-.6525;-1.1309,.3143,-1.3857;.6284,3.6349,1.7418;1.3405,1.4015,2.1903;1.4625,-2.4993,-.9613;1.8556,.531,-.7394;2.051,.7167,.2032;-1.4063,1.6556,-2.5409;-.6971,2.235,-2.1748;.9266,.2079,-.7186;-2.2345,2.1033,-2.3287;2.097,.8176,2.0515;1.7301,-.0932,2.1184;-.1517,3.5404,1.1812;-.5274,2.6597,1.4131;2.3378,-2.2687,-.6075;2.3764,-1.3002,-.7383;.7169,3.0336,-1.4249;.4064,3.2766,-.5256;1.2406,2.2213,-1.2701;-1.2791,1.08,1.6852;-.8386,.5737,2.3789;-1.1118,.5714,.8567;1.2323,-1.8203,1.9726;.3047,-1.8573,1.6868;1.7196,-2.0543,1.1551; Gaussian 16 GINC-CIBELES2-140 LAMSABHI Optimization acidity/ CONF43 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:-1.2505,-1.6145,-.7075;-2.5498,-1.7413,-1.256;-1.2553,-2.1506,.6203;-.3681,-2.4409,-1.4888;-.8042,-.2519,-.6525;-1.1309,.3143,-1.3857;.6284,3.6349,1.7418;1.3405,1.4015,2.1903;1.4625,-2.4993,-.9613;1.8556,.531,-.7394;2.051,.7167,.2032;-1.4063,1.6556,-2.5409;-.6971,2.235,-2.1748;.9266,.2079,-.7186;-2.2344,2.1033,-2.3287;2.097,.8176,2.0515;1.7301,-.0932,2.1184;-.1517,3.5404,1.1812;-.5274,2.6597,1.4131;2.3378,-2.2687,-.6075;2.3764,-1.3002,-.7383;.7169,3.0336,-1.4249;.4064,3.2766,-.5256;1.2406,2.2213,-1.2701;-1.2791,1.08,1.6852;-.8386,.5737,2.3789;-1.1118,.5714,.8567;1.2323,-1.8203,1.9726;.3047,-1.8573,1.6868;1.7196,-2.0543,1.1551; Optimization acidity/ CONF43 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/CONF43/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 5 5 5 6 7 8 9 10 10 10 10 11 12 12 13 16 17 18 18 19 20 20 22 22 25 25 28 28 2 3 4 5 6 14 27 12 18 16 20 11 14 21 24 16 13 15 22 17 28 19 23 25 21 30 23 24 26 27 29 30 1.4161 1.432 1.4394 1.4349 0.9823 1.792 1.7465 1.7915 0.9653 0.9657 0.9718 0.9804 0.9839 1.9038 1.8754 1.8516 0.9862 0.965 1.7887 0.9842 1.8034 0.9851 1.8151 1.7706 0.978 1.8802 0.9819 0.9789 0.9652 0.9864 0.9712 0.98 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 2 2 2 3 3 4 1 1 1 6 6 14 11 11 11 14 14 21 6 6 13 8 8 11 7 7 19 9 9 21 13 13 23 10 19 19 26 17 17 29 1 1 1 1 1 1 5 5 5 5 5 5 10 10 10 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 22 22 22 24 25 25 25 28 28 28 3 4 5 4 5 5 6 14 27 14 27 27 14 21 24 21 24 24 13 15 15 11 17 17 19 23 23 21 30 30 23 24 24 22 26 27 27 29 30 30 108.815 107.511 112.6608 106.884 108.7228 112.0463 114.5366 122.8629 115.2195 98.3826 108.3413 94.6482 103.3093 97.3076 99.5943 86.6984 89.5599 163.0975 95.1623 109.7182 105.2432 99.0265 104.9364 90.4691 105.0151 108.1678 102.0409 102.8176 94.1442 91.4586 104.1503 96.8213 103.2787 165.5129 112.6235 105.0027 104.8186 108.8995 99.1388 102.7332 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 5 10 12 5 16 18 10 18 5 20 5 10 12 5 16 18 10 18 5 20 6 11 13 14 17 19 21 23 27 30 6 11 13 14 17 19 21 23 27 30 12 16 22 10 28 25 20 22 25 28 12 16 22 10 28 25 20 22 25 28 7 3 5 7 5 8 1 1 8 1 7 3 5 7 5 8 1 1 8 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 165.7965 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 167.1747 171.5235 176.0027 177.2765 183.6094 161.8435 174.631 179.5704 167.7887 173.9497 180.6968 175.5994 181.8405 169.6436 183.9712 187.5611 182.7908 176.8838 185.6143 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 2 2 2 3 3 3 4 4 4 1 1 1 6 6 6 27 27 27 1 1 14 14 27 27 1 1 6 6 14 14 14 14 21 21 24 24 11 11 14 14 24 24 11 14 21 6 6 15 15 8 8 11 11 7 7 19 19 7 7 23 23 9 9 21 21 13 23 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 16 16 16 16 18 18 18 18 18 18 18 18 20 20 20 20 22 22 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 25 25 25 25 25 25 16 16 16 16 16 16 20 20 20 20 20 20 24 24 24 22 22 22 22 28 28 28 28 22 22 22 22 25 25 25 25 28 28 28 28 24 24 6 14 27 6 14 27 6 14 27 11 21 24 11 21 24 11 21 24 13 15 13 15 13 15 19 26 19 26 19 26 8 17 8 17 8 17 9 30 9 30 9 30 22 22 22 23 24 23 24 29 30 29 30 13 24 13 24 26 27 26 27 17 29 17 29 10 10 -33.1701 -152.2276 93.511 -153.8687 87.0737 -27.1877 88.2197 -30.8378 -145.0992 -101.2801 -3.914 159.5353 131.8774 -130.7565 32.6928 22.8169 120.183 -76.3677 -165.2555 88.4969 -33.7483 -139.9959 61.1347 -45.1129 177.0468 58.3304 -53.1648 -171.8812 47.012 -71.7044 -55.6142 49.0119 -142.6883 -38.0621 35.1281 139.7542 124.8987 31.176 22.3867 -71.3361 -32.9367 -126.6594 -75.9518 27.4737 104.5667 -68.464 36.2191 42.4383 147.1215 25.816 131.5151 -71.9902 33.7088 157.5332 58.1144 47.9881 -51.4306 2.8419 -110.7487 115.7346 2.144 -120.4544 -10.6142 -17.6524 92.1878 -55.8198 50.5122 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00025 0.00047 0.00086 0.00126 0.00158 0.00204 0.00263 0.00265 0.00281 0.00334 0.00361 0.00433 0.00464 0.00512 0.00596 0.00660 0.00704 0.00736 0.00811 0.00834 0.00897 0.00937 0.00990 0.01033 0.01093 0.01158 0.01205 0.01240 0.01273 0.01347 0.01448 0.01516 0.01545 0.01604 0.01698 0.01708 0.01805 0.01834 0.01857 0.01896 0.01955 0.02093 0.02149 0.02300 0.02692 0.03635 0.04223 0.04583 0.04817 0.05126 0.05353 0.06179 0.06720 0.06748 0.07088 0.07574 0.08058 0.15468 0.16401 0.18082 0.18943 0.21324 0.25611 0.26637 0.36085 0.37774 0.38912 0.42691 0.43220 0.43727 0.43866 0.44505 0.45529 0.46252 0.46404 0.46723 0.47296 0.49234 0.49658 0.52666 0.52699 0.52733 0.53642 0.65849 Angle between quadratic step and forces= 70.99 degrees. 1 2 3 0.00317115 0.00000856 0.00000000 0.00001252 0.00000288 0.00000288 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 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 2.67595 2.70600 2.72009 2.71152 1.85633 3.38643 3.30038 3.38553 1.82408 1.82486 1.83644 1.85273 1.85921 3.59773 3.54393 3.49903 1.86366 1.82368 3.38023 1.85982 3.40785 1.86165 3.42997 3.34586 1.84808 3.55305 1.85559 1.84979 1.82400 1.86405 1.83539 1.85193 1.89918 1.87642 1.96630 1.86548 1.89757 1.95558 1.99904 2.14436 2.01096 1.71710 1.89091 1.65192 1.80309 1.69834 1.73825 1.51317 1.56312 2.84659 1.66090 1.91494 1.83684 1.72834 1.83149 1.57898 1.83286 1.88788 1.78095 1.79451 1.64313 1.59625 1.81776 1.68985 1.80255 2.88874 1.96565 1.83264 1.82943 1.90066 1.73030 1.79303 2.89370 2.91775 2.99365 3.07183 3.09406 3.20459 2.82470 3.04789 3.13409 2.92846 3.03600 3.15375 3.06479 3.17372 2.96084 3.21090 3.27356 3.19030 3.08721 3.23958 -0.57893 -2.65687 1.63207 -2.68552 1.51972 -0.47451 1.53972 -0.53822 -2.53246 -1.76767 -0.06831 2.78442 2.30170 -2.28213 0.57060 0.39823 2.09759 -1.33287 -2.88425 1.54456 -0.58902 -2.44339 1.06700 -0.78737 3.09005 1.01806 -0.92790 -2.99989 0.82051 -1.25148 -0.97065 0.85542 -2.49038 -0.66431 0.61310 2.43917 2.17989 0.54412 0.39072 -1.24505 -0.57485 -2.21062 -1.32561 0.47951 1.82503 -1.19492 0.63214 0.74069 2.56775 0.45057 2.29537 -1.25647 0.58833 2.74947 1.01429 0.83755 -0.89763 0.04960 -1.93293 2.01995 0.03742 -2.10233 -0.18525 -0.30809 1.60898 -0.97424 0.88160 0.00001 -0.00003 0.00003 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00002 -0.00001 0.00003 0.00004 -0.00002 0.00000 -0.00003 0.00000 -0.00000 -0.00001 0.00002 0.00001 0.00007 0.00003 -0.00006 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00001 -0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00002 -0.00001 -0.00000 -0.00003 0.00001 0.00002 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00019 0.00022 0.00009 -0.00005 -0.00074 -0.00011 0.00055 -0.00002 0.00003 0.00000 0.00033 0.00011 -0.00164 0.00164 -0.00522 0.00005 0.00000 -0.00074 -0.00006 0.00211 0.00038 0.00141 -0.00319 0.00005 0.00167 -0.00007 -0.00006 0.00003 0.00004 -0.00000 -0.00008 -0.00001 0.00001 -0.00008 -0.00009 0.00034 -0.00017 -0.00012 0.00199 -0.00044 0.00044 -0.00063 -0.00144 -0.00009 -0.00170 0.00108 -0.00076 -0.00108 0.00064 -0.00139 -0.00335 0.00006 0.00573 -0.00003 0.00357 0.00034 0.00001 -0.00142 -0.00005 -0.00216 -0.00002 -0.00074 0.00109 0.00008 -0.00182 -0.00055 -0.00042 -0.00017 0.00114 -0.00271 0.00016 -0.00012 0.00177 0.00089 -0.00054 -0.00115 0.00110 0.00119 0.00092 0.00043 0.00072 0.00141 -0.00255 -0.00016 -0.00162 -0.00250 -0.00071 -0.00211 -0.00009 0.00180 0.00019 0.00527 0.00298 0.00385 0.00510 0.00281 0.00368 0.00510 0.00281 0.00368 0.00088 -0.00113 -0.00015 -0.00115 -0.00316 -0.00218 -0.00032 -0.00233 -0.00135 -0.00242 -0.00158 0.00123 0.00207 -0.00002 0.00082 0.00120 0.00195 0.00006 0.00081 0.00013 0.00087 -0.00385 -0.00360 -0.00295 -0.00270 -0.00441 -0.00416 -0.00166 0.00044 -0.00171 0.00039 0.00317 0.00527 0.00925 0.00901 0.00219 -0.00103 -0.00064 -0.00498 -0.00459 0.01035 0.00931 0.00358 0.00254 0.00091 -0.00029 0.00100 -0.00020 -0.00070 -0.00019 -0.00092 -0.00040 -0.00182 -0.00097 -0.00184 -0.00099 -0.00650 -0.00695 -0.00002 -0.00019 0.00022 0.00009 -0.00005 -0.00074 -0.00011 0.00056 -0.00002 0.00003 0.00000 0.00033 0.00011 -0.00164 0.00164 -0.00522 0.00005 0.00000 -0.00074 -0.00006 0.00211 0.00038 0.00141 -0.00319 0.00005 0.00167 -0.00007 -0.00006 0.00003 0.00004 -0.00000 -0.00008 -0.00001 0.00001 -0.00008 -0.00009 0.00034 -0.00017 -0.00012 0.00199 -0.00044 0.00044 -0.00063 -0.00144 -0.00009 -0.00171 0.00108 -0.00075 -0.00109 0.00064 -0.00139 -0.00335 0.00006 0.00572 -0.00005 0.00357 0.00034 0.00002 -0.00142 -0.00005 -0.00216 -0.00002 -0.00074 0.00108 0.00009 -0.00183 -0.00055 -0.00042 -0.00017 0.00114 -0.00271 0.00016 -0.00012 0.00177 0.00089 -0.00054 -0.00116 0.00110 0.00119 0.00092 0.00043 0.00072 0.00141 -0.00255 -0.00016 -0.00162 -0.00249 -0.00071 -0.00211 -0.00009 0.00180 0.00019 0.00527 0.00298 0.00385 0.00510 0.00281 0.00368 0.00510 0.00281 0.00368 0.00088 -0.00113 -0.00015 -0.00115 -0.00316 -0.00218 -0.00032 -0.00233 -0.00135 -0.00242 -0.00159 0.00123 0.00207 -0.00002 0.00082 0.00120 0.00195 0.00006 0.00081 0.00013 0.00087 -0.00385 -0.00359 -0.00296 -0.00270 -0.00442 -0.00416 -0.00166 0.00044 -0.00171 0.00039 0.00316 0.00526 0.00926 0.00901 0.00218 -0.00103 -0.00064 -0.00498 -0.00459 0.01035 0.00931 0.00358 0.00254 0.00091 -0.00028 0.00100 -0.00019 -0.00070 -0.00018 -0.00092 -0.00040 -0.00182 -0.00097 -0.00184 -0.00099 -0.00650 -0.00695 2.67593 2.70581 2.72031 2.71162 1.85629 3.38569 3.30027 3.38609 1.82406 1.82488 1.83644 1.85306 1.85932 3.59609 3.54556 3.49382 1.86370 1.82368 3.37949 1.85975 3.40996 1.86204 3.43138 3.34267 1.84814 3.55472 1.85552 1.84973 1.82403 1.86410 1.83539 1.85185 1.89917 1.87643 1.96622 1.86538 1.89791 1.95541 1.99892 2.14635 2.01052 1.71754 1.89028 1.65048 1.80299 1.69663 1.73932 1.51242 1.56203 2.84723 1.65951 1.91160 1.83690 1.73406 1.83143 1.58255 1.83320 1.88790 1.77953 1.79446 1.64097 1.59623 1.81703 1.69093 1.80264 2.88692 1.96510 1.83222 1.82926 1.90179 1.72759 1.79320 2.89357 2.91952 2.99454 3.07128 3.09290 3.20569 2.82589 3.04881 3.13452 2.92919 3.03741 3.15120 3.06462 3.17209 2.95835 3.21019 3.27145 3.19021 3.08901 3.23977 -0.57366 -2.65389 1.63593 -2.68041 1.52254 -0.47083 1.54482 -0.53541 -2.52878 -1.76679 -0.06945 2.78427 2.30054 -2.28530 0.56842 0.39791 2.09526 -1.33422 -2.88667 1.54298 -0.58778 -2.44132 1.06698 -0.78655 3.09125 1.02001 -0.92784 -2.99908 0.82064 -1.25060 -0.97451 0.85183 -2.49334 -0.66701 0.60868 2.43501 2.17824 0.54456 0.38901 -1.24466 -0.57169 -2.20536 -1.31635 0.48852 1.82721 -1.19595 0.63150 0.73571 2.56316 0.46092 2.30468 -1.25289 0.59087 2.75038 1.01400 0.83855 -0.89783 0.04890 -1.93311 2.01903 0.03702 -2.10414 -0.18622 -0.30993 1.60799 -0.98074 0.87465 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000013 0.011659 0.003172 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.804590e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1068.4814355096 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) -0.0345074196 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.416051 0.000000 1.431955 2.315951 0.000000 1.439411 2.302976 2.306442 0.000000 1.434877 2.372703 2.329898 2.383543 0.000000 2.048052 2.501117 3.180434 2.860709 0.982329 0.000000 6.089863 6.927635 6.187016 6.953103 4.784627 4.889092 0.000000 4.920042 6.073591 4.671272 5.587389 3.926151 4.480781 2.386697 0.000000 2.864891 4.093950 3.163816 1.905987 3.206875 3.849973 6.755078 5.016331 0.000000 3.775182 4.983789 4.326375 3.786628 2.774006 3.063356 4.158915 3.099338 3.063694 0.000000 4.143003 5.416602 4.396345 4.322732 3.134179 3.579352 3.592596 2.218566 3.470646 0.980423 0.000000 3.752292 3.807663 4.950129 4.355049 2.750932 1.791547 5.138017 5.476614 5.290400 3.892319 4.512752 0.000000 4.156715 4.481985 5.230499 4.737437 2.917875 2.121366 4.365366 4.888797 5.343252 3.388320 3.938627 0.986205 0.000000 2.839151 4.021617 3.480779 3.047181 1.792022 2.165541 4.229332 3.171399 2.770352 0.983850 1.540553 3.295259 2.977604 0.000000 4.173579 4.003918 5.267952 4.983824 3.225303 2.303828 5.206847 5.804655 6.059787 4.661194 5.167100 0.965048 1.550605 4.022054 0.000000 4.973255 6.251457 4.700731 5.406334 4.107613 4.742089 3.192186 0.965673 4.525650 2.815948 1.851609 5.836593 5.261006 3.068474 6.292954 0.000000 4.379983 5.693909 3.923030 4.788133 3.758406 4.542051 3.905675 1.546299 3.917368 2.927847 2.104018 5.882558 5.453772 2.963979 6.349740 0.984174 0.000000 5.598987 6.291916 5.824180 6.553823 4.262678 4.237477 0.965261 2.796375 6.608674 4.095714 3.712388 4.356725 3.642064 3.984741 4.327050 3.637022 4.197922 0.000000 4.825897 5.530235 4.929317 5.870509 3.580631 3.701148 1.547564 2.382445 6.017719 3.852683 3.447774 4.173102 3.616898 3.559449 4.150293 3.269323 3.629348 0.985145 0.000000 3.648752 4.958556 3.798909 2.850956 3.733792 4.394207 6.579777 4.721477 0.971803 2.843910 3.106797 5.758105 5.652449 2.852559 6.556033 4.080872 3.540171 6.568317 6.048218 0.000000 3.640571 4.972931 3.969651 3.065346 3.349988 3.914975 5.793294 4.116943 1.523975 1.903837 2.249592 5.127848 4.899804 2.092081 5.947525 3.513779 3.167925 5.788625 5.361133 0.977964 0.000000 5.098115 5.787954 5.911783 5.581392 3.702090 3.288008 3.224494 4.015244 5.602142 2.833708 3.130310 2.766251 1.788738 2.920224 3.223803 4.347556 4.833087 2.793460 3.121246 5.604430 4.691246 0.000000 5.167396 5.869650 5.790485 5.849608 3.732631 3.446558 2.306239 3.429946 5.887817 3.111987 3.128752 3.158308 2.241107 3.118506 3.406198 3.942925 4.483150 1.815063 2.238525 5.872572 4.987367 0.981938 0.000000 4.608234 5.483646 5.377464 4.936803 3.267995 3.045414 3.382974 3.557527 4.735859 1.875366 2.256352 2.990165 2.138619 2.111069 3.634688 3.706330 4.132590 3.112524 3.243060 4.669295 3.738167 0.978867 1.537507 0.000000 3.603677 4.269075 3.401700 4.827123 2.732087 3.168387 3.189021 2.687170 5.228009 4.000829 3.663106 4.267069 4.070941 3.377002 4.251078 3.406076 3.258740 2.752997 1.770554 5.436186 4.990175 4.180179 3.543184 4.047931 0.000000 3.805798 4.636816 3.269314 4.926293 3.141979 3.784828 3.453879 2.338619 5.088749 4.121168 3.619924 5.069293 4.849359 3.583885 5.142974 2.963815 2.666554 3.272280 2.319765 5.204503 4.854343 4.789564 4.158383 4.511419 0.965220 0.000000 2.691582 3.446783 2.736089 3.889584 1.746484 2.257191 3.632736 2.912215 4.400202 3.369661 3.232915 3.578593 3.482765 2.601693 3.708664 3.432856 3.179595 3.137216 2.238769 4.702092 4.267871 3.822630 3.396168 3.574827 0.986414 1.546507 0.000000 3.659126 4.973320 2.850582 3.863584 3.673927 4.628067 5.493414 3.230984 3.020219 3.643030 3.199615 6.278182 6.113014 3.383714 6.775980 2.777144 1.803357 5.592781 4.845639 2.842537 2.988038 5.947205 5.736005 5.181641 3.847262 3.191347 3.529891 0.000000 2.865391 4.101461 1.912403 3.298146 3.046173 4.027057 5.502059 3.456327 2.960612 3.741050 3.446207 5.756917 5.715158 3.230760 6.185344 3.240424 2.308697 5.440563 4.601212 3.092958 3.237788 5.811551 5.591297 5.123886 3.337126 2.774156 2.931625 0.971249 0.000000 3.533321 4.913210 3.024164 3.390937 3.589641 4.493497 5.822529 3.627342 2.177983 3.207990 2.948641 6.098805 5.943677 3.042582 6.712476 3.032078 2.184922 5.899428 5.228512 1.880192 2.141296 5.792145 5.741775 4.938787 4.370014 3.866267 3.873014 0.980001 1.524242 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:-1.804,-1.0383,-.4008;-2.161,-2.3236,-.8759;-2.1738,-.0638,-1.3827;-2.5977,-.7736,.7705;-.3987,-.9168,-.1378;.0293,-1.7412,.1819;3.8978,1.0349,-.9276;1.8439,2.2414,-.779;-2.3573,.9155,1.6202;.703,.8172,1.7262;1.0236,1.5539,1.1643;1.1766,-2.9451,.8482;1.8817,-2.2886,1.0588;.2682,.2138,1.0821;1.5364,-3.483,.1322;1.3495,2.8001,-.1658;.4137,2.7382,-.4643;3.6377,.1125,-1.0425;2.7501,.1487,-1.4684;-1.9757,1.7454,1.9519;-1.0329,1.5166,2.0755;2.9389,-.9038,1.4639;3.2457,-.5728,.5918;2.2249,-.2784,1.7032;1.1309,.0616,-2.1793;.7718,.9317,-2.3928;.5527,-.2795,-1.4565;-1.368,2.5828,-.6957;-1.5575,1.7263,-1.1126;-1.6334,2.433,.2357; 0.5165034 0.3964249 0.3240502 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= 1.11D-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= 401 401 401 401 401 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59575351958 -1012.59575352 1 1.009310394872e+03 -4.553218780825e+03 1.462855434025e+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= 870000000 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= 4.67D+01 1.56D+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= 2.42D+00 2.10D-01. 90 vectors produced by pass 2 Test12= 2.14D-14 1.08D-09 XBig12= 4.39D-02 2.20D-02. 90 vectors produced by pass 3 Test12= 2.14D-14 1.08D-09 XBig12= 1.32D-04 1.25D-03. 90 vectors produced by pass 4 Test12= 2.14D-14 1.08D-09 XBig12= 2.34D-07 4.41D-05. 66 vectors produced by pass 5 Test12= 2.14D-14 1.08D-09 XBig12= 3.32D-10 1.60D-06. 6 vectors produced by pass 6 Test12= 2.14D-14 1.08D-09 XBig12= 3.23D-13 3.81D-08. 3 vectors produced by pass 7 Test12= 2.14D-14 1.08D-09 XBig12= 3.96D-16 2.13D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 525 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 122.467 0.980 120.267 -0.064 -1.248 116.901 113.566 1.016 113.630 -0.325 -0.091 109.366 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9146.500S Tue Aug 1 19:29:55 2023 -24.63738 -24.63505 -24.63280 -19.12137 -19.12127 -19.12110 -19.12087 -19.11860 -19.11769 -19.11522 -19.11107 -19.10627 -6.84585 -1.18817 -1.14592 -1.14306 -1.02249 -1.01673 -1.01233 -1.00695 -1.00615 -1.00542 -0.99585 -0.99198 -0.98473 -0.56876 -0.53445 -0.53409 -0.53051 -0.52820 -0.52483 -0.52225 -0.52172 -0.51591 -0.51135 -0.49136 -0.48599 -0.43444 -0.42107 -0.41990 -0.41193 -0.40994 -0.40533 -0.40167 -0.40053 -0.39575 -0.39131 -0.38570 -0.37798 -0.37425 -0.36170 -0.34525 -0.32438 -0.32191 -0.32152 -0.31977 -0.31726 -0.31572 -0.31386 -0.31206 -0.31031 -0.00396 0.02255 0.02673 0.03348 0.05224 0.06884 0.07576 0.08806 0.09189 0.10768 0.11162 0.12456 0.13114 0.13686 0.14004 0.14079 0.14673 0.16146 0.16460 0.17081 0.17499 0.17918 0.18157 0.18658 0.18981 0.19862 0.20640 0.20958 0.21411 0.21671 0.21978 0.23053 0.23500 0.23775 0.24342 0.24379 0.25202 0.25642 0.25761 0.26676 0.26934 0.27024 0.27465 0.27720 0.28117 0.28397 0.28557 0.28903 0.29276 0.29837 0.30974 0.31884 0.32446 0.32989 0.33767 0.34249 0.35671 0.36946 0.38026 0.39130 0.40860 0.42512 0.42893 0.44552 0.47342 0.47749 0.47762 0.48863 0.49843 0.50616 0.50763 0.52154 0.52842 0.53705 0.54467 0.55063 0.56035 0.56325 0.57358 0.58123 0.59057 0.59446 0.60356 0.61015 0.63010 0.64159 0.65107 0.66993 0.67342 0.68404 0.70788 0.72388 0.75164 0.80225 0.93697 0.94328 0.96911 0.97313 0.97932 0.98544 0.99160 0.99927 1.01089 1.01843 1.02537 1.03928 1.04151 1.04681 1.05988 1.06983 1.07626 1.08172 1.08402 1.09498 1.10166 1.11541 1.12076 1.14184 1.15574 1.17876 1.19580 1.21052 1.22885 1.26104 1.26609 1.27110 1.28500 1.29541 1.30708 1.31521 1.32345 1.32717 1.33792 1.34500 1.34712 1.35882 1.37089 1.37887 1.38193 1.39109 1.39719 1.40825 1.41548 1.41903 1.43200 1.43662 1.43999 1.45423 1.45932 1.46883 1.47709 1.48286 1.49424 1.50464 1.52177 1.52894 1.54702 1.56121 1.57607 1.58389 1.59714 1.60401 1.62845 1.64690 1.65793 1.67734 1.69616 1.71299 1.71865 1.73054 1.74116 1.74930 1.77244 1.77902 1.80670 1.83210 1.85925 1.87405 2.01437 2.03499 2.04704 2.06761 2.07239 2.09935 2.11546 2.16580 2.20988 2.23448 2.27250 2.28819 2.29518 2.31022 2.32307 2.34484 2.37400 2.39234 2.40279 2.41637 2.45348 2.47408 2.51758 2.59029 2.60949 2.61612 2.65637 2.67269 2.68635 2.70790 2.73000 2.74200 2.74892 2.76200 2.78235 2.78616 2.81803 2.84302 2.87281 2.91660 3.07763 3.08192 3.09449 3.09850 3.10472 3.11727 3.12309 3.12841 3.13238 3.13918 3.14578 3.15341 3.15752 3.16318 3.16708 3.17848 3.20018 3.20523 3.24974 3.31749 3.32568 3.32802 3.34324 3.35695 3.36636 3.38221 3.39741 3.56347 3.67429 3.69468 3.71691 3.72385 3.73287 3.75491 3.76029 3.79500 3.81436 3.81619 3.83776 3.84186 3.85273 3.86746 3.88805 3.90643 3.91551 3.92163 3.93150 3.93804 3.94355 3.94668 3.95542 3.96473 3.97665 3.99691 4.10458 4.21863 4.23796 4.38317 4.65078 4.66067 5.01178 5.02247 5.03224 5.04531 5.05158 5.06038 5.08450 5.14461 5.20480 5.34289 5.37198 5.38674 5.41408 5.42747 5.43397 5.45746 5.47185 5.50789 5.64716 5.65940 5.66647 5.68315 5.69574 5.70003 5.70392 5.74057 5.77951 6.31817 6.33839 6.36333 6.39906 6.45194 6.45659 6.47535 6.60978 6.63666 14.56737 49.89371 49.89881 49.90045 49.91239 49.92861 49.94660 49.94790 49.97571 49.99523 66.83821 66.85653 66.86833 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 1.084912 -0.460390 -0.506264 -0.488851 -1.032927 0.480854 0.308624 0.294306 0.320580 -0.836368 0.403774 -0.747446 0.412249 0.420892 0.316888 -0.689659 0.388066 -0.713149 0.391847 -0.716541 0.377537 -0.785812 0.411896 0.374394 -0.715495 0.299369 0.428335 -0.705200 0.317919 0.365660 -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 1.084912 -0.460390 -0.506264 -0.488851 -0.552072 -0.011702 -0.018308 -0.007286 -0.012677 -0.018425 0.000478 0.012208 -0.021621 -1.00000 2.48974876e+00 8.77257766e-01 -1.48936563e+00 1.22466970e+02 9.79558097e-01 1.20267368e+02 -6.39612717e-02 -1.24802607e+00 1.16900939e+02 -8.7786 -5.3578 -0.0014 -0.0012 -0.0009 11.3585 31.7994 43.0821 52.7864 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 29.6479 42.7071 52.5962 58.9249 62.6372 64.3801 68.8056 76.9374 87.4321 107.3495 128.3305 137.6409 144.0118 152.7783 165.1857 181.7244 188.2524 192.8502 205.5455 207.5417 215.8184 228.2975 233.1268 248.8920 251.6964 270.7721 304.3502 350.9320 366.9861 395.7427 418.2951 432.1559 436.8058 451.5745 473.0103 501.0013 508.4202 510.2446 514.4408 528.7520 544.2545 570.0100 600.7406 632.8761 644.8093 665.9310 708.4506 725.9642 733.7290 743.3420 757.6671 796.9055 821.2317 858.6544 902.5306 903.7054 953.9696 1054.1210 1231.7748 1628.1731 1629.6880 1637.6612 1652.2340 1654.9542 1656.0274 1663.3922 1663.8476 3333.0991 3353.7993 3396.7269 3397.2546 3407.7863 3461.9041 3472.5280 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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 -1012.5957535 2.104E-9 2.684E-5 0.2248596 0.2505579 -1012.3451956 -1012.3442514 -1012.4257127 -1.2982265,-6.7709868,8.0692133,-1.8643581,-1.1687467,4.4266137 C01 [X(B1F3H17O9)] -0.0516994 2.2956394 1.978385 2.2959268 0.0620773 0.0225535 0.0149563 2.5574674 0.0249331 0.0315902 0.0332596 2.2214586 -1.2692131 -0.1316858 -0.274096 -0.1062705 -0.6723235 -0.0280744 -0.2850645 -0.0545426 -0.6971023 -0.702263 -0.0140123 -0.0730217 -0.0243882 -0.7547963 0.2444332 -0.0962931 0.2641338 -1.2610859 -1.0354731 0.2672848 0.200658 0.2782486 -0.932016 -0.2488859 0.1885697 -0.2459991 -0.8092517 -1.1831629 -0.1749782 0.0045604 -0.173861 -1.7717689 0.0274899 0.0507561 0.0415042 -1.1893153 0.4319191 -0.1162309 0.074469 -0.1228501 0.7627189 -0.3481373 0.0597904 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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:-1.2505,-1.6145,-.7075;-2.5498,-1.7413,-1.256;-1.2553,-2.1506,.6203;-.3681,-2.4409,-1.4888;-.8042,-.2519,-.6525;-1.1309,.3143,-1.3857;.6284,3.6349,1.7418;1.3405,1.4015,2.1903;1.4625,-2.4993,-.9613;1.8556,.531,-.7394;2.051,.7167,.2032;-1.4063,1.6556,-2.5409;-.6971,2.235,-2.1748;.9266,.2079,-.7186;-2.2345,2.1033,-2.3287;2.097,.8176,2.0515;1.7301,-.0932,2.1184;-.1517,3.5404,1.1812;-.5274,2.6597,1.4131;2.3378,-2.2687,-.6075;2.3764,-1.3002,-.7383;.7169,3.0336,-1.4249;.4064,3.2766,-.5256;1.2406,2.2213,-1.2701;-1.2791,1.08,1.6852;-.8386,.5737,2.3789;-1.1118,.5714,.8567;1.2323,-1.8203,1.9726;.3047,-1.8573,1.6868;1.7196,-2.0543,1.1551; 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:-1.2505,-1.6145,-.7075;-2.5498,-1.7413,-1.256;-1.2553,-2.1506,.6203;-.3681,-2.4409,-1.4888;-.8042,-.2519,-.6525;-1.1309,.3143,-1.3857;.6284,3.6349,1.7418;1.3405,1.4015,2.1903;1.4625,-2.4993,-.9613;1.8556,.531,-.7394;2.051,.7167,.2032;-1.4063,1.6556,-2.5409;-.6971,2.235,-2.1748;.9266,.2079,-.7186;-2.2344,2.1033,-2.3287;2.097,.8176,2.0515;1.7301,-.0932,2.1184;-.1517,3.5404,1.1812;-.5274,2.6597,1.4131;2.3378,-2.2687,-.6075;2.3764,-1.3002,-.7383;.7169,3.0336,-1.4249;.4064,3.2766,-.5256;1.2406,2.2213,-1.2701;-1.2791,1.08,1.6852;-.8386,.5737,2.3789;-1.1118,.5714,.8567;1.2323,-1.8203,1.9726;.3047,-1.8573,1.6868;1.7196,-2.0543,1.1551; 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/ CONF43 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 1068.4814355096 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) -0.0345074196 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.416051 0.000000 1.431955 2.315951 0.000000 1.439411 2.302976 2.306442 0.000000 1.434877 2.372703 2.329898 2.383543 0.000000 2.048052 2.501117 3.180434 2.860709 0.982329 0.000000 6.089863 6.927635 6.187016 6.953103 4.784627 4.889092 0.000000 4.920042 6.073591 4.671272 5.587389 3.926151 4.480781 2.386697 0.000000 2.864891 4.093950 3.163816 1.905987 3.206875 3.849973 6.755078 5.016331 0.000000 3.775182 4.983789 4.326375 3.786628 2.774006 3.063356 4.158915 3.099338 3.063694 0.000000 4.143003 5.416602 4.396345 4.322732 3.134179 3.579352 3.592596 2.218566 3.470646 0.980423 0.000000 3.752292 3.807663 4.950129 4.355049 2.750932 1.791547 5.138017 5.476614 5.290400 3.892319 4.512752 0.000000 4.156715 4.481985 5.230499 4.737437 2.917875 2.121366 4.365366 4.888797 5.343252 3.388320 3.938627 0.986205 0.000000 2.839151 4.021617 3.480779 3.047181 1.792022 2.165541 4.229332 3.171399 2.770352 0.983850 1.540553 3.295259 2.977604 0.000000 4.173579 4.003918 5.267952 4.983824 3.225303 2.303828 5.206847 5.804655 6.059787 4.661194 5.167100 0.965048 1.550605 4.022054 0.000000 4.973255 6.251457 4.700731 5.406334 4.107613 4.742089 3.192186 0.965673 4.525650 2.815948 1.851609 5.836593 5.261006 3.068474 6.292954 0.000000 4.379983 5.693909 3.923030 4.788133 3.758406 4.542051 3.905675 1.546299 3.917368 2.927847 2.104018 5.882558 5.453772 2.963979 6.349740 0.984174 0.000000 5.598987 6.291916 5.824180 6.553823 4.262678 4.237477 0.965261 2.796375 6.608674 4.095714 3.712388 4.356725 3.642064 3.984741 4.327050 3.637022 4.197922 0.000000 4.825897 5.530235 4.929317 5.870509 3.580631 3.701148 1.547564 2.382445 6.017719 3.852683 3.447774 4.173102 3.616898 3.559449 4.150293 3.269323 3.629348 0.985145 0.000000 3.648752 4.958556 3.798909 2.850956 3.733792 4.394207 6.579777 4.721477 0.971803 2.843910 3.106797 5.758105 5.652449 2.852559 6.556033 4.080872 3.540171 6.568317 6.048218 0.000000 3.640571 4.972931 3.969651 3.065346 3.349988 3.914975 5.793294 4.116943 1.523975 1.903837 2.249592 5.127848 4.899804 2.092081 5.947525 3.513779 3.167925 5.788625 5.361133 0.977964 0.000000 5.098115 5.787954 5.911783 5.581392 3.702090 3.288008 3.224494 4.015244 5.602142 2.833708 3.130310 2.766251 1.788738 2.920224 3.223803 4.347556 4.833087 2.793460 3.121246 5.604430 4.691246 0.000000 5.167396 5.869650 5.790485 5.849608 3.732631 3.446558 2.306239 3.429946 5.887817 3.111987 3.128752 3.158308 2.241107 3.118506 3.406198 3.942925 4.483150 1.815063 2.238525 5.872572 4.987367 0.981938 0.000000 4.608234 5.483646 5.377464 4.936803 3.267995 3.045414 3.382974 3.557527 4.735859 1.875366 2.256352 2.990165 2.138619 2.111069 3.634688 3.706330 4.132590 3.112524 3.243060 4.669295 3.738167 0.978867 1.537507 0.000000 3.603677 4.269075 3.401700 4.827123 2.732087 3.168387 3.189021 2.687170 5.228009 4.000829 3.663106 4.267069 4.070941 3.377002 4.251078 3.406076 3.258740 2.752997 1.770554 5.436186 4.990175 4.180179 3.543184 4.047931 0.000000 3.805798 4.636816 3.269314 4.926293 3.141979 3.784828 3.453879 2.338619 5.088749 4.121168 3.619924 5.069293 4.849359 3.583885 5.142974 2.963815 2.666554 3.272280 2.319765 5.204503 4.854343 4.789564 4.158383 4.511419 0.965220 0.000000 2.691582 3.446783 2.736089 3.889584 1.746484 2.257191 3.632736 2.912215 4.400202 3.369661 3.232915 3.578593 3.482765 2.601693 3.708664 3.432856 3.179595 3.137216 2.238769 4.702092 4.267871 3.822630 3.396168 3.574827 0.986414 1.546507 0.000000 3.659126 4.973320 2.850582 3.863584 3.673927 4.628067 5.493414 3.230984 3.020219 3.643030 3.199615 6.278182 6.113014 3.383714 6.775980 2.777144 1.803357 5.592781 4.845639 2.842537 2.988038 5.947205 5.736005 5.181641 3.847262 3.191347 3.529891 0.000000 2.865391 4.101461 1.912403 3.298146 3.046173 4.027057 5.502059 3.456327 2.960612 3.741050 3.446207 5.756917 5.715158 3.230760 6.185344 3.240424 2.308697 5.440563 4.601212 3.092958 3.237788 5.811551 5.591297 5.123886 3.337126 2.774156 2.931625 0.971249 0.000000 3.533321 4.913210 3.024164 3.390937 3.589641 4.493497 5.822529 3.627342 2.177983 3.207990 2.948641 6.098805 5.943677 3.042582 6.712476 3.032078 2.184922 5.899428 5.228512 1.880192 2.141296 5.792145 5.741775 4.938787 4.370014 3.866267 3.873014 0.980001 1.524242 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:-1.804,-1.0383,-.4008;-2.161,-2.3236,-.8759;-2.1738,-.0638,-1.3827;-2.5977,-.7736,.7705;-.3987,-.9168,-.1378;.0293,-1.7412,.1819;3.8978,1.0349,-.9276;1.8439,2.2414,-.779;-2.3573,.9155,1.6202;.703,.8172,1.7262;1.0236,1.5539,1.1643;1.1766,-2.9451,.8482;1.8817,-2.2886,1.0588;.2682,.2138,1.0821;1.5364,-3.483,.1322;1.3495,2.8001,-.1658;.4137,2.7382,-.4643;3.6377,.1125,-1.0425;2.7501,.1487,-1.4684;-1.9757,1.7454,1.9519;-1.0329,1.5166,2.0755;2.9389,-.9038,1.4639;3.2457,-.5728,.5918;2.2249,-.2784,1.7032;1.1309,.0616,-2.1793;.7718,.9317,-2.3928;.5527,-.2795,-1.4565;-1.368,2.5828,-.6957;-1.5575,1.7263,-1.1126;-1.6334,2.433,.2357; 0.5165034 0.3964249 0.3240502 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= 1.11D-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= 401 401 401 401 401 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59575351959 -1012.59575352 1 1.009310419905e+03 -4.553218790348e+03 1.462855418515e+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. PT123.900S Tue Aug 1 19:30:12 2023 -24.63738 -24.63505 -24.63280 -19.12137 -19.12128 -19.12110 -19.12087 -19.11860 -19.11769 -19.11522 -19.11107 -19.10627 -6.84585 -1.18817 -1.14592 -1.14306 -1.02249 -1.01673 -1.01233 -1.00695 -1.00615 -1.00542 -0.99585 -0.99198 -0.98473 -0.56876 -0.53445 -0.53409 -0.53051 -0.52820 -0.52483 -0.52225 -0.52172 -0.51591 -0.51135 -0.49136 -0.48599 -0.43444 -0.42107 -0.41990 -0.41193 -0.40994 -0.40533 -0.40167 -0.40053 -0.39575 -0.39131 -0.38570 -0.37798 -0.37425 -0.36170 -0.34525 -0.32438 -0.32191 -0.32152 -0.31976 -0.31726 -0.31572 -0.31386 -0.31206 -0.31031 -0.00396 0.02255 0.02673 0.03348 0.05224 0.06884 0.07576 0.08806 0.09189 0.10768 0.11162 0.12456 0.13114 0.13686 0.14004 0.14079 0.14673 0.16146 0.16460 0.17081 0.17499 0.17918 0.18157 0.18658 0.18981 0.19862 0.20640 0.20958 0.21411 0.21671 0.21978 0.23053 0.23500 0.23775 0.24342 0.24379 0.25202 0.25642 0.25761 0.26676 0.26934 0.27024 0.27465 0.27720 0.28117 0.28397 0.28557 0.28903 0.29276 0.29837 0.30974 0.31884 0.32446 0.32989 0.33767 0.34249 0.35671 0.36946 0.38026 0.39130 0.40860 0.42512 0.42893 0.44552 0.47342 0.47749 0.47762 0.48863 0.49843 0.50616 0.50763 0.52154 0.52842 0.53705 0.54467 0.55063 0.56035 0.56325 0.57358 0.58123 0.59057 0.59446 0.60356 0.61015 0.63010 0.64159 0.65107 0.66993 0.67342 0.68404 0.70788 0.72388 0.75164 0.80225 0.93697 0.94328 0.96911 0.97313 0.97932 0.98544 0.99160 0.99927 1.01089 1.01843 1.02537 1.03928 1.04151 1.04681 1.05988 1.06983 1.07626 1.08172 1.08402 1.09498 1.10166 1.11541 1.12076 1.14184 1.15574 1.17876 1.19580 1.21052 1.22885 1.26104 1.26609 1.27110 1.28500 1.29541 1.30708 1.31521 1.32345 1.32717 1.33792 1.34500 1.34712 1.35882 1.37089 1.37887 1.38193 1.39109 1.39719 1.40825 1.41548 1.41903 1.43200 1.43662 1.43999 1.45423 1.45932 1.46883 1.47709 1.48286 1.49424 1.50464 1.52177 1.52894 1.54702 1.56121 1.57607 1.58389 1.59714 1.60401 1.62845 1.64690 1.65793 1.67734 1.69616 1.71299 1.71865 1.73054 1.74116 1.74930 1.77244 1.77902 1.80670 1.83210 1.85925 1.87405 2.01437 2.03499 2.04704 2.06761 2.07239 2.09935 2.11546 2.16580 2.20988 2.23448 2.27250 2.28819 2.29518 2.31022 2.32307 2.34484 2.37400 2.39234 2.40279 2.41637 2.45348 2.47408 2.51758 2.59029 2.60949 2.61612 2.65637 2.67269 2.68635 2.70790 2.73000 2.74200 2.74892 2.76200 2.78235 2.78616 2.81803 2.84302 2.87281 2.91660 3.07763 3.08192 3.09449 3.09850 3.10472 3.11727 3.12309 3.12841 3.13238 3.13918 3.14578 3.15341 3.15752 3.16318 3.16708 3.17848 3.20018 3.20523 3.24974 3.31749 3.32568 3.32802 3.34324 3.35695 3.36636 3.38221 3.39741 3.56347 3.67429 3.69468 3.71691 3.72385 3.73287 3.75491 3.76029 3.79500 3.81436 3.81619 3.83776 3.84186 3.85273 3.86746 3.88805 3.90643 3.91551 3.92163 3.93150 3.93804 3.94355 3.94668 3.95542 3.96473 3.97665 3.99691 4.10458 4.21863 4.23796 4.38317 4.65078 4.66067 5.01178 5.02247 5.03224 5.04531 5.05158 5.06038 5.08450 5.14461 5.20480 5.34288 5.37198 5.38674 5.41408 5.42747 5.43397 5.45746 5.47185 5.50789 5.64716 5.65940 5.66647 5.68315 5.69574 5.70003 5.70392 5.74057 5.77951 6.31817 6.33838 6.36333 6.39906 6.45194 6.45659 6.47535 6.60978 6.63666 14.56737 49.89371 49.89881 49.90045 49.91239 49.92861 49.94660 49.94790 49.97571 49.99523 66.83821 66.85653 66.86833 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 1.084913 -0.460391 -0.506265 -0.488852 -1.032927 0.480854 0.308624 0.294306 0.320579 -0.836369 0.403774 -0.747446 0.412249 0.420893 0.316888 -0.689659 0.388066 -0.713149 0.391847 -0.716541 0.377537 -0.785812 0.411896 0.374394 -0.715496 0.299369 0.428335 -0.705200 0.317919 0.365660 -1.00000 6.3283 2.2298 -3.7856 7.7039 -121.5508 -112.2258 -106.9274 4.0454 -7.0823 -4.9764 -7.9828 1.3422 6.6406 4.0454 -7.0823 -4.9764 -4.0323 -63.8111 -24.8266 45.6460 34.2265 -18.5521 -6.6794 11.5104 -27.1406 12.4177 -2432.4417 -1769.6843 -971.2031 137.6277 -27.3904 -55.7952 60.8663 17.3356 -58.5719 -672.3229 -640.0227 -451.8018 -35.0805 -51.5746 74.3447 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-140 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF43 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5957535 RMSD=2.983e-09 Dipole=-0.0516989,2.2956392,1.9783859 Quadrupole=-1.2982233,-6.7709858,8.0692092,-1.8643627,-1.1687465,4.426614 PG=C01 [X(B1F3H17O9)] 0 -1.250473235 -1.6145454374 -0.7075250234 0 -2.549835304 -1.741334755 -1.2559629979 0 -1.2553073712 -2.1506438325 0.6202810531 0 -0.3680763865 -2.4409134801 -1.4888035637 0 -0.8042087759 -0.2519423411 -0.6524589833 0 -1.1309480172 0.3142721837 -1.3856804144 0 0.6284314041 3.6349365139 1.7417780299 0 1.3404821786 1.401514695 2.1902578457 0 1.4625392413 -2.4992741137 -0.9613324761 0 1.8556003852 0.530982771 -0.7393710931 0 2.0510475183 0.7167491361 0.203243 0 -1.4062537158 1.6556295795 -2.5409333796 0 -0.6971426326 2.2350292556 -2.1747941302 0 0.9265505917 0.2078769678 -0.7186351753 0 -2.2344500783 2.1032750457 -2.3287475104 0 2.096998574 0.8175945985 2.0515323465 0 1.7300841606 -0.0931730583 2.1184188159 0 -0.1517001238 3.5404407096 1.1812485378 0 -0.5273760405 2.6597377362 1.4130673665 0 2.3377766272 -2.268651054 -0.607533484 0 2.3763745597 -1.3002429805 -0.7383339984 0 0.71689374 3.0336361845 -1.424919126 0 0.4064062991 3.276634687 -0.5256134897 0 1.2406419303 2.2212971238 -1.2700872583 0 -1.2791420721 1.0799765961 1.6852171431 0 -0.8385646033 0.5736843304 2.3789094438 0 -1.1117951687 0.5714288481 0.8567321445 0 1.2322718145 -1.8203102373 1.9725568132 0 0.3047475381 -1.8573177218 1.6868050938 0 1.7196205725 -2.0542649892 1.155147478 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:-1.2505,-1.6145,-.7075;-2.5498,-1.7413,-1.256;-1.2553,-2.1506,.6203;-.3681,-2.4409,-1.4888;-.8042,-.2519,-.6525;-1.1309,.3143,-1.3857;.6284,3.6349,1.7418;1.3405,1.4015,2.1903;1.4625,-2.4993,-.9613;1.8556,.531,-.7394;2.051,.7167,.2032;-1.4063,1.6556,-2.5409;-.6971,2.235,-2.1748;.9266,.2079,-.7186;-2.2344,2.1033,-2.3287;2.097,.8176,2.0515;1.7301,-.0932,2.1184;-.1517,3.5404,1.1812;-.5274,2.6597,1.4131;2.3378,-2.2687,-.6075;2.3764,-1.3002,-.7383;.7169,3.0336,-1.4249;.4064,3.2766,-.5256;1.2406,2.2213,-1.2701;-1.2791,1.08,1.6852;-.8386,.5737,2.3789;-1.1118,.5714,.8567;1.2323,-1.8203,1.9726;.3047,-1.8573,1.6868;1.7196,-2.0543,1.1551; 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/ CONF43 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 1068.4814355096 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) -0.0345074196 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.416051 0.000000 1.431955 2.315951 0.000000 1.439411 2.302976 2.306442 0.000000 1.434877 2.372703 2.329898 2.383543 0.000000 2.048052 2.501117 3.180434 2.860709 0.982329 0.000000 6.089863 6.927635 6.187016 6.953103 4.784627 4.889092 0.000000 4.920042 6.073591 4.671272 5.587389 3.926151 4.480781 2.386697 0.000000 2.864891 4.093950 3.163816 1.905987 3.206875 3.849973 6.755078 5.016331 0.000000 3.775182 4.983789 4.326375 3.786628 2.774006 3.063356 4.158915 3.099338 3.063694 0.000000 4.143003 5.416602 4.396345 4.322732 3.134179 3.579352 3.592596 2.218566 3.470646 0.980423 0.000000 3.752292 3.807663 4.950129 4.355049 2.750932 1.791547 5.138017 5.476614 5.290400 3.892319 4.512752 0.000000 4.156715 4.481985 5.230499 4.737437 2.917875 2.121366 4.365366 4.888797 5.343252 3.388320 3.938627 0.986205 0.000000 2.839151 4.021617 3.480779 3.047181 1.792022 2.165541 4.229332 3.171399 2.770352 0.983850 1.540553 3.295259 2.977604 0.000000 4.173579 4.003918 5.267952 4.983824 3.225303 2.303828 5.206847 5.804655 6.059787 4.661194 5.167100 0.965048 1.550605 4.022054 0.000000 4.973255 6.251457 4.700731 5.406334 4.107613 4.742089 3.192186 0.965673 4.525650 2.815948 1.851609 5.836593 5.261006 3.068474 6.292954 0.000000 4.379983 5.693909 3.923030 4.788133 3.758406 4.542051 3.905675 1.546299 3.917368 2.927847 2.104018 5.882558 5.453772 2.963979 6.349740 0.984174 0.000000 5.598987 6.291916 5.824180 6.553823 4.262678 4.237477 0.965261 2.796375 6.608674 4.095714 3.712388 4.356725 3.642064 3.984741 4.327050 3.637022 4.197922 0.000000 4.825897 5.530235 4.929317 5.870509 3.580631 3.701148 1.547564 2.382445 6.017719 3.852683 3.447774 4.173102 3.616898 3.559449 4.150293 3.269323 3.629348 0.985145 0.000000 3.648752 4.958556 3.798909 2.850956 3.733792 4.394207 6.579777 4.721477 0.971803 2.843910 3.106797 5.758105 5.652449 2.852559 6.556033 4.080872 3.540171 6.568317 6.048218 0.000000 3.640571 4.972931 3.969651 3.065346 3.349988 3.914975 5.793294 4.116943 1.523975 1.903837 2.249592 5.127848 4.899804 2.092081 5.947525 3.513779 3.167925 5.788625 5.361133 0.977964 0.000000 5.098115 5.787954 5.911783 5.581392 3.702090 3.288008 3.224494 4.015244 5.602142 2.833708 3.130310 2.766251 1.788738 2.920224 3.223803 4.347556 4.833087 2.793460 3.121246 5.604430 4.691246 0.000000 5.167396 5.869650 5.790485 5.849608 3.732631 3.446558 2.306239 3.429946 5.887817 3.111987 3.128752 3.158308 2.241107 3.118506 3.406198 3.942925 4.483150 1.815063 2.238525 5.872572 4.987367 0.981938 0.000000 4.608234 5.483646 5.377464 4.936803 3.267995 3.045414 3.382974 3.557527 4.735859 1.875366 2.256352 2.990165 2.138619 2.111069 3.634688 3.706330 4.132590 3.112524 3.243060 4.669295 3.738167 0.978867 1.537507 0.000000 3.603677 4.269075 3.401700 4.827123 2.732087 3.168387 3.189021 2.687170 5.228009 4.000829 3.663106 4.267069 4.070941 3.377002 4.251078 3.406076 3.258740 2.752997 1.770554 5.436186 4.990175 4.180179 3.543184 4.047931 0.000000 3.805798 4.636816 3.269314 4.926293 3.141979 3.784828 3.453879 2.338619 5.088749 4.121168 3.619924 5.069293 4.849359 3.583885 5.142974 2.963815 2.666554 3.272280 2.319765 5.204503 4.854343 4.789564 4.158383 4.511419 0.965220 0.000000 2.691582 3.446783 2.736089 3.889584 1.746484 2.257191 3.632736 2.912215 4.400202 3.369661 3.232915 3.578593 3.482765 2.601693 3.708664 3.432856 3.179595 3.137216 2.238769 4.702092 4.267871 3.822630 3.396168 3.574827 0.986414 1.546507 0.000000 3.659126 4.973320 2.850582 3.863584 3.673927 4.628067 5.493414 3.230984 3.020219 3.643030 3.199615 6.278182 6.113014 3.383714 6.775980 2.777144 1.803357 5.592781 4.845639 2.842537 2.988038 5.947205 5.736005 5.181641 3.847262 3.191347 3.529891 0.000000 2.865391 4.101461 1.912403 3.298146 3.046173 4.027057 5.502059 3.456327 2.960612 3.741050 3.446207 5.756917 5.715158 3.230760 6.185344 3.240424 2.308697 5.440563 4.601212 3.092958 3.237788 5.811551 5.591297 5.123886 3.337126 2.774156 2.931625 0.971249 0.000000 3.533321 4.913210 3.024164 3.390937 3.589641 4.493497 5.822529 3.627342 2.177983 3.207990 2.948641 6.098805 5.943677 3.042582 6.712476 3.032078 2.184922 5.899428 5.228512 1.880192 2.141296 5.792145 5.741775 4.938787 4.370014 3.866267 3.873014 0.980001 1.524242 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:-1.804,-1.0383,-.4008;-2.161,-2.3236,-.8759;-2.1738,-.0638,-1.3827;-2.5977,-.7736,.7705;-.3987,-.9168,-.1378;.0293,-1.7412,.1819;3.8978,1.0349,-.9276;1.8439,2.2414,-.779;-2.3573,.9155,1.6202;.703,.8172,1.7262;1.0236,1.5539,1.1643;1.1766,-2.9451,.8482;1.8817,-2.2886,1.0588;.2682,.2138,1.0821;1.5364,-3.483,.1322;1.3495,2.8001,-.1658;.4137,2.7382,-.4643;3.6377,.1125,-1.0425;2.7501,.1487,-1.4684;-1.9757,1.7454,1.9519;-1.0329,1.5166,2.0755;2.9389,-.9038,1.4639;3.2457,-.5728,.5918;2.2249,-.2784,1.7032;1.1309,.0616,-2.1793;.7718,.9317,-2.3928;.5527,-.2795,-1.4565;-1.368,2.5828,-.6957;-1.5575,1.7263,-1.1126;-1.6334,2.433,.2357; 0.5165034 0.3964249 0.3240502 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= 1.11D-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= 401 401 401 401 401 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59575351959 -1012.59575352 1 1.009310419905e+03 -4.553218790348e+03 1.462855418515e+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. PT3946.800S Tue Aug 1 19:39:34 2023 -24.63738 -24.63505 -24.63280 -19.12137 -19.12128 -19.12110 -19.12087 -19.11860 -19.11769 -19.11522 -19.11107 -19.10627 -6.84585 -1.18817 -1.14592 -1.14306 -1.02249 -1.01673 -1.01233 -1.00695 -1.00615 -1.00542 -0.99585 -0.99198 -0.98473 -0.56876 -0.53445 -0.53409 -0.53051 -0.52820 -0.52483 -0.52225 -0.52172 -0.51591 -0.51135 -0.49136 -0.48599 -0.43444 -0.42107 -0.41990 -0.41193 -0.40994 -0.40533 -0.40167 -0.40053 -0.39575 -0.39131 -0.38570 -0.37798 -0.37425 -0.36170 -0.34525 -0.32438 -0.32191 -0.32152 -0.31976 -0.31726 -0.31572 -0.31386 -0.31206 -0.31031 -0.00396 0.02255 0.02673 0.03348 0.05224 0.06884 0.07576 0.08806 0.09189 0.10768 0.11162 0.12456 0.13114 0.13686 0.14004 0.14079 0.14673 0.16146 0.16460 0.17081 0.17499 0.17918 0.18157 0.18658 0.18981 0.19862 0.20640 0.20958 0.21411 0.21671 0.21978 0.23053 0.23500 0.23775 0.24342 0.24379 0.25202 0.25642 0.25761 0.26676 0.26934 0.27024 0.27465 0.27720 0.28117 0.28397 0.28557 0.28903 0.29276 0.29837 0.30974 0.31884 0.32446 0.32989 0.33767 0.34249 0.35671 0.36946 0.38026 0.39130 0.40860 0.42512 0.42893 0.44552 0.47342 0.47749 0.47762 0.48863 0.49843 0.50616 0.50763 0.52154 0.52842 0.53705 0.54467 0.55063 0.56035 0.56325 0.57358 0.58123 0.59057 0.59446 0.60356 0.61015 0.63010 0.64159 0.65107 0.66993 0.67342 0.68404 0.70788 0.72388 0.75164 0.80225 0.93697 0.94328 0.96911 0.97313 0.97932 0.98544 0.99160 0.99927 1.01089 1.01843 1.02537 1.03928 1.04151 1.04681 1.05988 1.06983 1.07626 1.08172 1.08402 1.09498 1.10166 1.11541 1.12076 1.14184 1.15574 1.17876 1.19580 1.21052 1.22885 1.26104 1.26609 1.27110 1.28500 1.29541 1.30708 1.31521 1.32345 1.32717 1.33792 1.34500 1.34712 1.35882 1.37089 1.37887 1.38193 1.39109 1.39719 1.40825 1.41548 1.41903 1.43200 1.43662 1.43999 1.45423 1.45932 1.46883 1.47709 1.48286 1.49424 1.50464 1.52177 1.52894 1.54702 1.56121 1.57607 1.58389 1.59714 1.60401 1.62845 1.64690 1.65793 1.67734 1.69616 1.71299 1.71865 1.73054 1.74116 1.74930 1.77244 1.77902 1.80670 1.83210 1.85925 1.87405 2.01437 2.03499 2.04704 2.06761 2.07239 2.09935 2.11546 2.16580 2.20988 2.23448 2.27250 2.28819 2.29518 2.31022 2.32307 2.34484 2.37400 2.39234 2.40279 2.41637 2.45348 2.47408 2.51758 2.59029 2.60949 2.61612 2.65637 2.67269 2.68635 2.70790 2.73000 2.74200 2.74892 2.76200 2.78235 2.78616 2.81803 2.84302 2.87281 2.91660 3.07763 3.08192 3.09449 3.09850 3.10472 3.11727 3.12309 3.12841 3.13238 3.13918 3.14578 3.15341 3.15752 3.16318 3.16708 3.17848 3.20018 3.20523 3.24974 3.31749 3.32568 3.32802 3.34324 3.35695 3.36636 3.38221 3.39741 3.56347 3.67429 3.69468 3.71691 3.72385 3.73287 3.75491 3.76029 3.79500 3.81436 3.81619 3.83776 3.84186 3.85273 3.86746 3.88805 3.90643 3.91551 3.92163 3.93150 3.93804 3.94355 3.94668 3.95542 3.96473 3.97665 3.99691 4.10458 4.21863 4.23796 4.38317 4.65078 4.66067 5.01178 5.02247 5.03224 5.04531 5.05158 5.06038 5.08450 5.14461 5.20480 5.34288 5.37198 5.38674 5.41408 5.42747 5.43397 5.45746 5.47185 5.50789 5.64716 5.65940 5.66647 5.68315 5.69574 5.70003 5.70392 5.74057 5.77951 6.31817 6.33838 6.36333 6.39906 6.45194 6.45659 6.47535 6.60978 6.63666 14.56737 49.89371 49.89881 49.90045 49.91239 49.92861 49.94660 49.94790 49.97571 49.99523 66.83821 66.85653 66.86833 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 1.084913 -0.460391 -0.506265 -0.488852 -1.032927 0.480854 0.308624 0.294306 0.320579 -0.836369 0.403774 -0.747446 0.412249 0.420893 0.316888 -0.689659 0.388066 -0.713149 0.391847 -0.716541 0.377537 -0.785812 0.411896 0.374394 -0.715496 0.299369 0.428335 -0.705200 0.317919 0.365660 -1.00000 6.3283 2.2298 -3.7856 7.7039 -121.5508 -112.2258 -106.9274 4.0454 -7.0823 -4.9764 -7.9828 1.3422 6.6406 4.0454 -7.0823 -4.9764 -4.0323 -63.8111 -24.8266 45.6460 34.2265 -18.5521 -6.6794 11.5104 -27.1406 12.4177 -2432.4417 -1769.6843 -971.2031 137.6277 -27.3904 -55.7952 60.8663 17.3356 -58.5719 -672.3229 -640.0227 -451.8018 -35.0805 -51.5746 74.3447 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-140 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF43 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5957535 RMSD=2.983e-09 Dipole=-0.0516989,2.2956392,1.9783859 Quadrupole=-1.2982233,-6.7709858,8.0692092,-1.8643627,-1.1687465,4.426614 PG=C01 [X(B1F3H17O9)] 0 -1.250473235 -1.6145454374 -0.7075250234 0 -2.549835304 -1.741334755 -1.2559629979 0 -1.2553073712 -2.1506438325 0.6202810531 0 -0.3680763865 -2.4409134801 -1.4888035637 0 -0.8042087759 -0.2519423411 -0.6524589833 0 -1.1309480172 0.3142721837 -1.3856804144 0 0.6284314041 3.6349365139 1.7417780299 0 1.3404821786 1.401514695 2.1902578457 0 1.4625392413 -2.4992741137 -0.9613324761 0 1.8556003852 0.530982771 -0.7393710931 0 2.0510475183 0.7167491361 0.203243 0 -1.4062537158 1.6556295795 -2.5409333796 0 -0.6971426326 2.2350292556 -2.1747941302 0 0.9265505917 0.2078769678 -0.7186351753 0 -2.2344500783 2.1032750457 -2.3287475104 0 2.096998574 0.8175945985 2.0515323465 0 1.7300841606 -0.0931730583 2.1184188159 0 -0.1517001238 3.5404407096 1.1812485378 0 -0.5273760405 2.6597377362 1.4130673665 0 2.3377766272 -2.268651054 -0.607533484 0 2.3763745597 -1.3002429805 -0.7383339984 0 0.71689374 3.0336361845 -1.424919126 0 0.4064062991 3.276634687 -0.5256134897 0 1.2406419303 2.2212971238 -1.2700872583 0 -1.2791420721 1.0799765961 1.6852171431 0 -0.8385646033 0.5736843304 2.3789094438 0 -1.1117951687 0.5714288481 0.8567321445 0 1.2322718145 -1.8203102373 1.9725568132 0 0.3047475381 -1.8573177218 1.6868050938 0 1.7196205725 -2.0542649892 1.155147478 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:-1.2505,-1.6145,-.7075;-2.5498,-1.7413,-1.256;-1.2553,-2.1506,.6203;-.3681,-2.4409,-1.4888;-.8042,-.2519,-.6525;-1.1309,.3143,-1.3857;.6284,3.6349,1.7418;1.3405,1.4015,2.1903;1.4625,-2.4993,-.9613;1.8556,.531,-.7394;2.051,.7167,.2032;-1.4063,1.6556,-2.5409;-.6971,2.235,-2.1748;.9266,.2079,-.7186;-2.2344,2.1033,-2.3287;2.097,.8176,2.0515;1.7301,-.0932,2.1184;-.1517,3.5404,1.1812;-.5274,2.6597,1.4131;2.3378,-2.2687,-.6075;2.3764,-1.3002,-.7383;.7169,3.0336,-1.4249;.4064,3.2766,-.5256;1.2406,2.2213,-1.2701;-1.2791,1.08,1.6852;-.8386,.5737,2.3789;-1.1118,.5714,.8567;1.2323,-1.8203,1.9726;.3047,-1.8573,1.6868;1.7196,-2.0543,1.1551; 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/ CONF43 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 1068.4814355096 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) -0.0345074196 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.416051 0.000000 1.431955 2.315951 0.000000 1.439411 2.302976 2.306442 0.000000 1.434877 2.372703 2.329898 2.383543 0.000000 2.048052 2.501117 3.180434 2.860709 0.982329 0.000000 6.089863 6.927635 6.187016 6.953103 4.784627 4.889092 0.000000 4.920042 6.073591 4.671272 5.587389 3.926151 4.480781 2.386697 0.000000 2.864891 4.093950 3.163816 1.905987 3.206875 3.849973 6.755078 5.016331 0.000000 3.775182 4.983789 4.326375 3.786628 2.774006 3.063356 4.158915 3.099338 3.063694 0.000000 4.143003 5.416602 4.396345 4.322732 3.134179 3.579352 3.592596 2.218566 3.470646 0.980423 0.000000 3.752292 3.807663 4.950129 4.355049 2.750932 1.791547 5.138017 5.476614 5.290400 3.892319 4.512752 0.000000 4.156715 4.481985 5.230499 4.737437 2.917875 2.121366 4.365366 4.888797 5.343252 3.388320 3.938627 0.986205 0.000000 2.839151 4.021617 3.480779 3.047181 1.792022 2.165541 4.229332 3.171399 2.770352 0.983850 1.540553 3.295259 2.977604 0.000000 4.173579 4.003918 5.267952 4.983824 3.225303 2.303828 5.206847 5.804655 6.059787 4.661194 5.167100 0.965048 1.550605 4.022054 0.000000 4.973255 6.251457 4.700731 5.406334 4.107613 4.742089 3.192186 0.965673 4.525650 2.815948 1.851609 5.836593 5.261006 3.068474 6.292954 0.000000 4.379983 5.693909 3.923030 4.788133 3.758406 4.542051 3.905675 1.546299 3.917368 2.927847 2.104018 5.882558 5.453772 2.963979 6.349740 0.984174 0.000000 5.598987 6.291916 5.824180 6.553823 4.262678 4.237477 0.965261 2.796375 6.608674 4.095714 3.712388 4.356725 3.642064 3.984741 4.327050 3.637022 4.197922 0.000000 4.825897 5.530235 4.929317 5.870509 3.580631 3.701148 1.547564 2.382445 6.017719 3.852683 3.447774 4.173102 3.616898 3.559449 4.150293 3.269323 3.629348 0.985145 0.000000 3.648752 4.958556 3.798909 2.850956 3.733792 4.394207 6.579777 4.721477 0.971803 2.843910 3.106797 5.758105 5.652449 2.852559 6.556033 4.080872 3.540171 6.568317 6.048218 0.000000 3.640571 4.972931 3.969651 3.065346 3.349988 3.914975 5.793294 4.116943 1.523975 1.903837 2.249592 5.127848 4.899804 2.092081 5.947525 3.513779 3.167925 5.788625 5.361133 0.977964 0.000000 5.098115 5.787954 5.911783 5.581392 3.702090 3.288008 3.224494 4.015244 5.602142 2.833708 3.130310 2.766251 1.788738 2.920224 3.223803 4.347556 4.833087 2.793460 3.121246 5.604430 4.691246 0.000000 5.167396 5.869650 5.790485 5.849608 3.732631 3.446558 2.306239 3.429946 5.887817 3.111987 3.128752 3.158308 2.241107 3.118506 3.406198 3.942925 4.483150 1.815063 2.238525 5.872572 4.987367 0.981938 0.000000 4.608234 5.483646 5.377464 4.936803 3.267995 3.045414 3.382974 3.557527 4.735859 1.875366 2.256352 2.990165 2.138619 2.111069 3.634688 3.706330 4.132590 3.112524 3.243060 4.669295 3.738167 0.978867 1.537507 0.000000 3.603677 4.269075 3.401700 4.827123 2.732087 3.168387 3.189021 2.687170 5.228009 4.000829 3.663106 4.267069 4.070941 3.377002 4.251078 3.406076 3.258740 2.752997 1.770554 5.436186 4.990175 4.180179 3.543184 4.047931 0.000000 3.805798 4.636816 3.269314 4.926293 3.141979 3.784828 3.453879 2.338619 5.088749 4.121168 3.619924 5.069293 4.849359 3.583885 5.142974 2.963815 2.666554 3.272280 2.319765 5.204503 4.854343 4.789564 4.158383 4.511419 0.965220 0.000000 2.691582 3.446783 2.736089 3.889584 1.746484 2.257191 3.632736 2.912215 4.400202 3.369661 3.232915 3.578593 3.482765 2.601693 3.708664 3.432856 3.179595 3.137216 2.238769 4.702092 4.267871 3.822630 3.396168 3.574827 0.986414 1.546507 0.000000 3.659126 4.973320 2.850582 3.863584 3.673927 4.628067 5.493414 3.230984 3.020219 3.643030 3.199615 6.278182 6.113014 3.383714 6.775980 2.777144 1.803357 5.592781 4.845639 2.842537 2.988038 5.947205 5.736005 5.181641 3.847262 3.191347 3.529891 0.000000 2.865391 4.101461 1.912403 3.298146 3.046173 4.027057 5.502059 3.456327 2.960612 3.741050 3.446207 5.756917 5.715158 3.230760 6.185344 3.240424 2.308697 5.440563 4.601212 3.092958 3.237788 5.811551 5.591297 5.123886 3.337126 2.774156 2.931625 0.971249 0.000000 3.533321 4.913210 3.024164 3.390937 3.589641 4.493497 5.822529 3.627342 2.177983 3.207990 2.948641 6.098805 5.943677 3.042582 6.712476 3.032078 2.184922 5.899428 5.228512 1.880192 2.141296 5.792145 5.741775 4.938787 4.370014 3.866267 3.873014 0.980001 1.524242 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:-1.804,-1.0383,-.4008;-2.161,-2.3236,-.8759;-2.1738,-.0638,-1.3827;-2.5977,-.7736,.7705;-.3987,-.9168,-.1378;.0293,-1.7412,.1819;3.8978,1.0349,-.9276;1.8439,2.2414,-.779;-2.3573,.9155,1.6202;.703,.8172,1.7262;1.0236,1.5539,1.1643;1.1766,-2.9451,.8482;1.8817,-2.2886,1.0588;.2682,.2138,1.0821;1.5364,-3.483,.1322;1.3495,2.8001,-.1658;.4137,2.7382,-.4643;3.6377,.1125,-1.0425;2.7501,.1487,-1.4684;-1.9757,1.7454,1.9519;-1.0329,1.5166,2.0755;2.9389,-.9038,1.4639;3.2457,-.5728,.5918;2.2249,-.2784,1.7032;1.1309,.0616,-2.1793;.7718,.9317,-2.3928;.5527,-.2795,-1.4565;-1.368,2.5828,-.6957;-1.5575,1.7263,-1.1126;-1.6334,2.433,.2357; 0.5165034 0.3964249 0.3240502 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= 3.69D-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= 738 738 738 738 738 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.60215879378 -1012.64125961566 -0.039100821883 -1012.64144462533 -0.000185009672 -1012.64160238069 -0.000157755356 -1012.64161329578 -0.000010915094 -1012.64161432120 -0.000001025420 -1012.64161435772 -0.000000036515 -1012.64161437339 -0.000000015672 -1012.64161437345 -0.000000000059 -1012.64161437 9 1.009176962183e+03 -4.553690967338e+03 1.463415192373e+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. PT2754.200S Tue Aug 1 19:45:19 2023 -24.63545 -24.63315 -24.63098 -19.12100 -19.12087 -19.12085 -19.12048 -19.11812 -19.11732 -19.11461 -19.11078 -19.10415 -6.83578 -1.18447 -1.14297 -1.14018 -1.02102 -1.01536 -1.01103 -1.00548 -1.00472 -1.00394 -0.99439 -0.99036 -0.98264 -0.56541 -0.53296 -0.53223 -0.52910 -0.52671 -0.52324 -0.52062 -0.52021 -0.51451 -0.50903 -0.48856 -0.48309 -0.43331 -0.42073 -0.41950 -0.41143 -0.40934 -0.40524 -0.40121 -0.40001 -0.39537 -0.39122 -0.38572 -0.37728 -0.37346 -0.36084 -0.34405 -0.32442 -0.32189 -0.32151 -0.31979 -0.31737 -0.31564 -0.31390 -0.31163 -0.30996 -0.00452 0.02211 0.02589 0.03290 0.05118 0.06739 0.07473 0.08567 0.08995 0.10567 0.10985 0.12265 0.12851 0.13476 0.13656 0.13786 0.14395 0.15934 0.16236 0.16720 0.16945 0.17568 0.17829 0.18169 0.18609 0.19555 0.19997 0.20541 0.20801 0.21185 0.21640 0.22733 0.22914 0.23206 0.23422 0.23599 0.24573 0.25025 0.25395 0.26010 0.26399 0.26566 0.26700 0.26962 0.27218 0.27621 0.27952 0.28388 0.28778 0.29013 0.29845 0.30383 0.30996 0.31173 0.32348 0.33100 0.33368 0.36140 0.36730 0.37500 0.39685 0.40393 0.41562 0.42489 0.42969 0.44146 0.45346 0.45482 0.46073 0.46614 0.47106 0.48515 0.48968 0.49612 0.50504 0.50894 0.52124 0.52288 0.53324 0.54035 0.54725 0.55859 0.56183 0.56436 0.57366 0.57678 0.58645 0.59321 0.59719 0.60974 0.61514 0.61921 0.62696 0.63279 0.65340 0.65569 0.66681 0.68132 0.68322 0.68625 0.69809 0.70287 0.72070 0.72988 0.74267 0.74486 0.75214 0.76702 0.77053 0.78398 0.78489 0.79655 0.79902 0.80390 0.81200 0.82677 0.84231 0.84932 0.86092 0.87063 0.87911 0.88936 0.90392 0.90920 0.91297 0.92351 0.93171 0.93923 0.94528 0.95210 0.95659 0.96479 0.96911 0.98201 0.98687 0.99144 0.99847 1.00202 1.00854 1.01249 1.02042 1.02617 1.03475 1.03866 1.04564 1.04997 1.05917 1.06790 1.06944 1.07957 1.08395 1.08712 1.10267 1.10630 1.11107 1.11893 1.12512 1.12866 1.13716 1.15448 1.16152 1.16726 1.17012 1.18055 1.19066 1.19686 1.20447 1.21620 1.21957 1.22563 1.23402 1.24029 1.24648 1.24711 1.26268 1.27441 1.28428 1.29586 1.29815 1.30298 1.31098 1.32047 1.32908 1.33966 1.34102 1.34748 1.35408 1.36263 1.37109 1.37610 1.38009 1.38909 1.40584 1.41638 1.42202 1.42646 1.43506 1.45065 1.45683 1.46731 1.46978 1.47850 1.49352 1.49776 1.51352 1.51814 1.52193 1.54128 1.54896 1.55867 1.56034 1.58073 1.58410 1.59746 1.60671 1.62476 1.62742 1.63457 1.64275 1.64674 1.67292 1.67630 1.68292 1.69139 1.72706 1.75217 1.75369 1.76667 1.77136 1.79434 1.79656 1.83271 1.84060 1.87591 1.88376 1.90172 1.91657 1.93246 1.97697 1.99964 2.01388 2.03384 2.05672 2.06744 2.10240 2.11435 2.13789 2.16991 2.17739 2.19018 2.19888 2.22399 2.24115 2.24464 2.26119 2.27737 2.28163 2.29785 2.31428 2.32527 2.34423 2.39014 2.44740 2.54875 2.56013 2.62150 2.68229 2.71602 2.72257 2.73216 2.74289 2.74369 2.76518 2.76751 2.77555 2.79430 2.82134 2.82925 2.83176 2.84607 2.86130 2.88109 2.90747 2.91694 2.94624 3.02419 3.09419 3.10310 3.14030 3.14669 3.17337 3.18154 3.19776 3.20516 3.22517 3.23434 3.24723 3.25489 3.27192 3.28597 3.29201 3.29753 3.32084 3.33862 3.34197 3.38071 3.38185 3.38878 3.39617 3.40710 3.41828 3.42789 3.45076 3.46477 3.46787 3.47124 3.48648 3.48793 3.50059 3.50925 3.51890 3.53745 3.55707 3.56040 3.57233 3.57830 3.59202 3.62734 3.63448 3.64593 3.69160 3.71464 3.78748 3.82268 3.84787 3.86575 3.88874 3.90601 3.92130 3.94985 3.98319 3.99764 4.01126 4.03863 4.04034 4.05611 4.09613 4.12507 4.13217 4.13891 4.16111 4.16791 4.18199 4.19979 4.21279 4.23699 4.24852 4.25504 4.28264 4.31950 4.33430 4.35267 4.36013 4.36578 4.37370 4.39613 4.40964 4.42537 4.46950 4.65075 4.65570 4.66382 4.67144 4.67478 4.68621 4.68920 4.70748 4.72502 4.72685 4.73437 4.75008 4.76248 4.77455 4.77949 4.80363 4.81665 4.84885 4.85177 4.85934 4.87030 4.88379 4.89010 4.90020 4.90857 4.91882 4.93108 4.95900 4.97296 4.98022 5.01681 5.02637 5.02829 5.03723 5.04032 5.04592 5.05648 5.06498 5.07528 5.09250 5.14914 5.15299 5.16229 5.17020 5.18280 5.18583 5.20359 5.21911 5.22315 5.23486 5.24658 5.26426 5.27403 5.29361 5.29671 5.30099 5.31119 5.31903 5.32814 5.34023 5.34971 5.35725 5.36100 5.37431 5.37781 5.38960 5.39725 5.40538 5.41300 5.41576 5.43506 5.43688 5.44102 5.45972 5.47311 5.47555 5.50265 5.51618 5.52450 5.57985 5.58268 5.59415 5.59719 5.60234 5.60671 5.61078 5.62995 5.63391 5.63858 5.64908 5.66858 5.69001 5.69884 5.71052 5.72835 5.73217 5.76316 5.79079 5.81596 5.82609 5.83276 5.84648 5.87854 5.90110 5.92107 5.92740 5.93803 5.96005 6.00485 6.16356 6.44382 6.46090 6.50311 6.53397 6.54754 6.61187 6.65840 6.66322 6.66863 6.67221 6.69727 6.72630 6.73428 6.76293 6.79712 6.86015 6.87949 6.90273 6.95121 6.95684 6.96962 6.97513 6.98955 7.00008 7.01334 7.01538 7.02000 7.02958 7.04260 7.05173 7.06841 7.09220 7.09946 7.10857 7.12569 7.12739 7.13697 7.16951 7.22400 7.34018 7.37063 7.40442 7.43651 7.44331 7.66812 8.04675 8.08342 14.36640 14.37355 14.37652 14.37793 14.38249 14.38569 14.38914 14.39405 14.39801 14.40110 14.40275 14.41185 14.41510 14.42109 14.42835 14.43269 14.44819 14.45127 14.45788 14.46560 14.48023 14.48235 14.48604 14.49308 14.52452 14.57701 14.62577 14.67430 14.67702 14.68148 14.68726 14.70060 14.70872 14.71371 14.71788 14.81012 14.99696 15.06776 15.07317 15.08014 15.08175 15.08883 15.09533 15.09940 15.10251 16.03177 19.35189 19.35935 19.37810 19.38699 19.38981 19.40129 19.40795 19.41801 19.45160 19.47150 19.52269 19.57607 19.58448 19.63394 19.65336 50.02740 50.03020 50.03885 50.05613 50.06217 50.07243 50.07794 50.09638 50.24154 66.99743 67.07384 67.07972 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 1.401174 -0.599522 -0.517356 -0.558260 -1.218364 0.552144 0.285085 0.295577 0.337862 -0.937081 0.400460 -0.821909 0.497174 0.570454 0.290203 -0.745285 0.430348 -0.751706 0.451345 -0.742480 0.379863 -0.856748 0.446495 0.402534 -0.773361 0.273398 0.522899 -0.727121 0.330897 0.381279 -1.00000 6.3420 2.2532 -3.5634 7.6155 -120.0942 -110.4852 -105.5361 3.5758 -6.9436 -4.7052 -8.0557 1.5533 6.5024 3.5758 -6.9436 -4.7052 -1.1785 -59.7745 -23.5677 44.5233 33.5289 -17.6428 -5.8895 11.3507 -25.1898 12.2332 -2403.6434 -1744.8161 -960.5964 130.0754 -27.9649 -55.1199 60.1768 17.7822 -55.8326 -665.8371 -631.8171 -445.9369 -32.8363 -50.9055 69.5466 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-140 LAMSABHI 01-Aug-2023 0 Single Point acidity/ CONF43 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.6416144 RMSD=7.831e-09 Dipole=0.0148238,2.2994364,1.920782 Quadrupole=-1.1128409,-6.6980077,7.8108485,-2.0877417,-1.1209806,4.1318365 PG=C01 [X(B1F3H17O9)] 0 -1.250473235 -1.6145454374 -0.7075250234 0 -2.549835304 -1.741334755 -1.2559629979 0 -1.2553073712 -2.1506438325 0.6202810531 0 -0.3680763865 -2.4409134801 -1.4888035637 0 -0.8042087759 -0.2519423411 -0.6524589833 0 -1.1309480172 0.3142721837 -1.3856804144 0 0.6284314041 3.6349365139 1.7417780299 0 1.3404821786 1.401514695 2.1902578457 0 1.4625392413 -2.4992741137 -0.9613324761 0 1.8556003852 0.530982771 -0.7393710931 0 2.0510475183 0.7167491361 0.203243 0 -1.4062537158 1.6556295795 -2.5409333796 0 -0.6971426326 2.2350292556 -2.1747941302 0 0.9265505917 0.2078769678 -0.7186351753 0 -2.2344500783 2.1032750457 -2.3287475104 0 2.096998574 0.8175945985 2.0515323465 0 1.7300841606 -0.0931730583 2.1184188159 0 -0.1517001238 3.5404407096 1.1812485378 0 -0.5273760405 2.6597377362 1.4130673665 0 2.3377766272 -2.268651054 -0.607533484 0 2.3763745597 -1.3002429805 -0.7383339984 0 0.71689374 3.0336361845 -1.424919126 0 0.4064062991 3.276634687 -0.5256134897 0 1.2406419303 2.2212971238 -1.2700872583 0 -1.2791420721 1.0799765961 1.6852171431 0 -0.8385646033 0.5736843304 2.3789094438 0 -1.1117951687 0.5714288481 0.8567321445 0 1.2322718145 -1.8203102373 1.9725568132 0 0.3047475381 -1.8573177218 1.6868050938 0 1.7196205725 -2.0542649892 1.155147478