Gaussian 16 GINC-CIBELES12 LAMSABHI Optimization acidity/ CONF23 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:-.7928,-1.3696,-.6672;-.605,-.5378,-1.7903;-.0624,-2.5612,-.8827;-.224,-.7413,.4722;-2.1989,-1.5976,-.5088;-2.392,-2.1475,.2566;-3.1053,.0197,-.0469;2.1441,1.0634,-.2111;1.9976,-2.4245,-.7842;-.3025,3.2309,.7546;.5168,2.714,.6988;2.5055,.3902,-1.8249;2.6947,-.5197,-1.5063;-.8585,2.7165,1.3764;1.6036,.3331,-2.1578;1.8391,1.2387,.707;1.059,.6712,.775;-3.4268,.9172,.1502;-2.9123,1.4797,-.4632;2.9101,-2.1155,-.7367;3.0121,-1.8034,.1862;-1.6625,2.3725,-1.4688;-1.1983,1.5705,-1.7323;-1.1407,2.7166,-.7099;-1.9018,1.5866,2.3249;-2.4996,1.3228,1.589;-1.2927,.8459,2.4054;3.1514,-1.0395,1.8192;2.407,-1.4462,2.2755;2.805,-.1741,1.5348; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5229259/Gau-5197.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5229259/" 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/ CONF23 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 R33 1 1 1 1 3 4 5 5 7 8 8 9 10 10 10 11 12 12 13 14 16 16 18 18 19 20 21 22 22 25 25 28 28 2 3 4 5 9 17 6 7 18 12 16 20 11 14 24 16 13 15 20 25 17 30 19 26 22 21 28 23 24 26 27 29 30 1.4101 1.4142 1.4201 1.4333 2.0669 1.9321 0.9621 1.9106 0.9735 1.7856 0.9832 0.9646 0.9704 0.98 1.764 1.9811 0.9825 0.9631 1.7848 1.8069 0.967 1.9012 0.9785 1.7591 1.8358 0.9796 1.8081 0.9634 0.9831 0.9841 0.9623 0.9632 0.9746 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 6 11 11 14 10 8 8 13 8 8 8 11 11 17 4 7 7 19 9 9 13 19 19 23 14 14 26 21 21 29 1 1 1 1 1 1 3 4 5 5 5 10 10 10 11 12 12 12 16 16 16 16 16 16 17 18 18 18 20 20 20 22 22 22 25 25 25 28 28 28 3 4 5 4 5 5 9 17 6 7 7 14 24 24 16 13 15 15 11 17 30 17 30 30 16 19 26 26 13 21 21 23 24 24 26 27 27 29 30 30 107.8723 108.9482 108.2114 106.7497 112.9227 112.0045 116.8563 135.6565 112.0698 110.9441 101.3218 103.6442 101.4362 95.9851 163.7324 95.4531 98.3567 103.7405 109.6366 102.1975 96.6842 84.1997 153.4178 86.7385 162.4925 103.2655 101.7787 95.9106 98.6818 104.3014 97.695 94.1869 96.2444 104.2837 97.2266 99.1937 103.9338 100.9525 94.8293 103.7978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 3 12 10 18 20 10 18 16 5 12 3 12 10 18 20 10 18 16 7 8 9 13 14 19 21 24 26 30 7 8 9 13 14 19 21 24 26 30 18 16 20 20 25 22 28 22 25 28 18 16 20 20 25 22 28 22 25 28 8 1 8 1 1 1 1 1 3 3 8 1 8 1 1 1 1 1 3 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 170.7352 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 168.1966 165.2775 175.0759 171.7876 170.8891 177.264 176.7777 177.4237 165.3781 177.4109 174.292 182.2942 185.8693 182.4558 186.5327 186.1366 175.1071 173.786 179.344 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 2 4 5 2 3 5 2 2 3 3 4 4 1 1 1 1 1 6 6 11 11 14 14 11 11 24 24 13 13 13 15 15 15 14 24 10 10 10 8 8 15 15 8 11 30 8 8 11 11 17 17 7 7 26 26 7 7 19 19 9 9 13 13 1 1 1 1 1 1 1 1 1 1 1 1 3 3 4 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 10 10 11 11 11 12 12 12 12 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 20 20 20 20 3 3 3 4 4 4 5 5 5 5 5 5 20 20 17 18 18 18 18 22 22 22 22 25 25 25 25 16 16 16 16 16 16 11 11 16 16 16 20 20 20 20 17 17 17 28 28 28 28 28 28 22 22 22 22 25 25 25 25 28 28 28 28 9 9 9 17 17 17 6 7 6 7 6 7 13 21 16 19 26 19 26 19 23 19 23 26 27 26 27 11 17 30 11 17 30 16 16 8 17 30 9 21 9 21 4 4 4 21 29 21 29 21 29 23 24 23 24 14 27 14 27 29 30 29 30 71.2818 -45.6764 -169.1877 -18.4453 97.7978 -138.1237 -178.8502 -66.3919 61.8151 174.2733 -58.7409 53.7173 -36.1909 61.5681 -42.2304 40.487 -56.8641 159.3044 61.9533 110.2178 15.2369 5.3803 -89.6006 -108.5196 -3.6847 -6.5514 98.2835 -151.0756 -65.4709 21.4741 -47.0218 38.5829 125.5279 27.5722 -71.552 109.488 8.5797 -62.1027 88.3698 -16.9081 -10.402 -115.6799 22.2679 131.1502 -73.8723 -26.5315 -127.1611 135.1602 34.5307 75.2194 -25.4102 -2.8394 -107.2858 99.2768 -5.1696 105.9034 5.6416 1.537 -98.7248 19.2559 -85.4124 119.1612 14.4929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1059.5114745098 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 388 RedAO= T EigKep= 2.06D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Berny optimization. local minimum Step number 49 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00005 0.00170 0.00195 0.00259 0.00338 0.00348 0.00441 0.00451 0.00527 0.00616 0.00638 0.00830 0.00860 0.00910 0.01069 0.01358 0.01424 0.01775 0.01873 0.02127 0.02586 0.02704 0.02930 0.03275 0.03663 0.03863 0.04092 0.04248 0.04604 0.04680 0.04921 0.05194 0.05283 0.05316 0.05651 0.05790 0.05834 0.05902 0.06018 0.06290 0.06367 0.06470 0.06645 0.06850 0.07000 0.07136 0.07409 0.07692 0.07875 0.07963 0.08423 0.08564 0.09305 0.09523 0.10744 0.10962 0.11187 0.11708 0.12343 0.14885 0.15096 0.20089 0.24112 0.32779 0.39584 0.40182 0.42560 0.47968 0.48282 0.48435 0.49203 0.50027 0.50234 0.50449 0.51237 0.52063 0.52564 0.53236 0.54791 0.55008 0.55184 0.55430 0.55793 0.59933 -2.56116949e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 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 2.69845 2.69388 2.73519 2.69355 3.61422 3.48904 1.82228 3.52581 1.84989 3.49636 1.85617 1.83469 1.84622 1.85257 3.44549 3.60475 1.85667 1.83008 3.46755 3.52169 1.83878 3.48674 1.85002 3.49737 3.56426 1.85379 3.45345 1.83250 1.85658 1.85443 1.83250 1.82397 1.85350 1.88703 1.88062 1.89386 1.85230 1.98390 1.96224 2.06964 2.12797 1.95461 1.95171 1.92346 1.80699 1.72238 1.63420 2.88722 1.62072 1.62365 1.79753 1.85858 1.79482 1.67009 1.55928 2.73025 1.63172 3.00632 1.80492 1.60885 1.63197 1.67482 1.83284 1.69055 1.55619 1.72832 1.81327 1.71929 1.64682 1.78917 1.93959 1.65308 1.83344 2.98844 2.90904 3.03146 2.96662 2.94246 2.91257 3.10196 3.02340 2.90784 2.94551 3.17745 3.02260 3.26155 3.23816 3.16787 3.22992 3.32160 3.08003 3.04708 3.01803 1.01553 -0.99817 3.11935 -0.47592 1.54213 -2.56196 -3.13341 -0.96461 1.04981 -3.06458 -1.05509 1.11371 -0.57782 1.11796 0.14083 0.59804 -1.02899 2.76016 1.13313 2.01776 0.44449 0.20505 -1.36822 -2.07621 -0.28272 -0.35692 1.43657 -2.74323 -1.15955 0.47534 -0.94577 0.63790 2.27279 0.55433 -1.11934 1.70405 -0.09707 -1.79409 1.39561 -0.44351 -0.22153 -2.06065 -0.25940 1.60405 -1.94622 -0.71200 -2.64911 2.69345 0.75634 1.08405 -0.85307 0.00001 -1.80553 1.60568 -0.19986 1.95520 0.30135 0.15070 -1.50315 0.77368 -1.10156 2.45510 0.57986 -0.00001 0.00006 -0.00000 -0.00004 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00003 -0.00002 0.00001 0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00000 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00001 0.00002 0.00003 0.00001 0.00002 -0.00003 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00002 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00002 0.00000 -0.00003 -0.00002 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00002 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00012 -0.00003 0.00001 0.00045 -0.00046 0.00003 0.00052 -0.00002 0.00007 -0.00001 -0.00002 0.00002 -0.00004 -0.00004 -0.00049 0.00003 -0.00000 -0.00037 0.00058 0.00001 -0.00028 -0.00001 -0.00015 0.00018 0.00002 0.00012 0.00002 0.00003 0.00001 0.00001 0.00002 0.00004 0.00008 -0.00007 0.00006 -0.00001 -0.00012 0.00006 -0.00014 0.00005 -0.00021 -0.00015 -0.00063 0.00005 -0.00018 0.00035 0.00054 0.00031 0.00002 0.00003 -0.00044 -0.00000 0.00001 -0.00033 0.00038 0.00052 0.00045 0.00002 0.00028 0.00041 0.00002 0.00012 -0.00014 -0.00030 -0.00031 0.00000 -0.00050 -0.00028 -0.00001 -0.00045 -0.00022 -0.00005 -0.00012 -0.00056 -0.00009 -0.00010 -0.00047 -0.00045 0.00012 -0.00015 0.00013 0.00019 0.00038 -0.00047 -0.00033 -0.00003 -0.00022 0.00011 0.00004 0.00015 0.00021 0.00029 -0.00052 -0.00047 -0.00046 -0.00002 0.00003 -0.00009 0.00095 -0.00015 0.00089 -0.00022 0.00095 -0.00016 0.00053 0.00040 -0.00063 0.00035 -0.00007 -0.00056 -0.00098 0.00007 0.00045 -0.00002 0.00036 0.00016 0.00006 0.00001 -0.00008 0.00005 -0.00045 0.00004 0.00009 -0.00041 0.00008 0.00015 -0.00019 0.00040 0.00053 -0.00014 0.00023 0.00012 0.00016 0.00005 0.00128 0.00074 0.00114 -0.00051 -0.00001 -0.00007 0.00043 -0.00049 0.00001 -0.00068 -0.00065 -0.00036 -0.00033 0.00006 0.00037 0.00005 0.00035 -0.00018 0.00005 -0.00020 0.00003 -0.00001 0.00008 0.00000 -0.00007 0.00044 -0.00017 -0.00001 -0.00008 0.00001 0.00010 -0.00004 -0.00002 0.00001 -0.00001 -0.00003 -0.00014 -0.00001 -0.00002 -0.00002 0.00024 -0.00001 0.00020 -0.00003 0.00008 0.00046 0.00002 -0.00016 0.00000 0.00000 -0.00000 0.00002 0.00000 -0.00001 -0.00011 0.00004 0.00006 -0.00010 0.00005 0.00006 0.00026 0.00015 0.00015 -0.00026 -0.00015 -0.00005 -0.00006 0.00010 0.00004 0.00019 0.00012 0.00009 -0.00015 0.00002 0.00012 0.00004 0.00003 -0.00001 -0.00010 0.00003 0.00013 0.00011 -0.00013 0.00004 -0.00006 -0.00014 -0.00024 0.00002 -0.00004 -0.00001 -0.00002 -0.00026 -0.00018 0.00003 0.00022 0.00000 -0.00017 0.00003 0.00003 -0.00015 0.00017 0.00026 -0.00003 0.00024 0.00007 -0.00018 0.00011 0.00023 -0.00010 -0.00017 -0.00025 -0.00008 -0.00015 -0.00023 0.00031 0.00036 0.00033 -0.00001 -0.00017 -0.00014 0.00018 -0.00011 0.00024 -0.00004 0.00030 0.00001 -0.00029 -0.00044 -0.00008 0.00005 -0.00008 -0.00004 -0.00017 -0.00011 0.00006 -0.00007 0.00009 0.00003 0.00000 -0.00001 -0.00003 -0.00009 -0.00005 -0.00006 -0.00000 0.00004 0.00003 -0.00021 -0.00030 0.00035 0.00033 0.00026 0.00004 0.00003 -0.00008 -0.00009 0.00006 -0.00008 -0.00005 0.00001 0.00031 0.00048 0.00078 0.00003 0.00033 0.00012 0.00012 0.00028 0.00027 -0.00023 -0.00020 -0.00026 -0.00023 0.00025 0.00031 0.00016 0.00022 -0.00000 0.00020 -0.00003 -0.00006 0.00088 -0.00062 0.00002 0.00044 -0.00001 0.00017 -0.00004 -0.00004 0.00003 -0.00004 -0.00006 -0.00063 0.00003 -0.00002 -0.00039 0.00082 -0.00000 -0.00008 -0.00004 -0.00007 0.00065 0.00003 -0.00004 0.00002 0.00003 0.00001 0.00003 0.00002 0.00003 -0.00003 -0.00003 0.00012 -0.00010 -0.00007 0.00011 0.00013 0.00021 -0.00007 -0.00041 -0.00078 -0.00001 -0.00024 0.00046 0.00058 0.00051 0.00013 0.00012 -0.00060 0.00002 0.00012 -0.00030 0.00041 0.00052 0.00035 0.00006 0.00042 0.00052 -0.00011 0.00015 -0.00020 -0.00044 -0.00055 0.00002 -0.00054 -0.00030 -0.00004 -0.00071 -0.00040 -0.00003 0.00010 -0.00055 -0.00026 -0.00007 -0.00044 -0.00060 0.00029 0.00011 0.00010 0.00044 0.00045 -0.00066 -0.00022 0.00020 -0.00032 -0.00005 -0.00021 0.00007 0.00006 0.00006 -0.00021 -0.00011 -0.00013 -0.00003 -0.00013 -0.00022 0.00113 -0.00026 0.00113 -0.00026 0.00124 -0.00015 0.00024 -0.00004 -0.00071 0.00040 -0.00015 -0.00060 -0.00115 -0.00003 0.00051 -0.00009 0.00045 0.00018 0.00006 0.00001 -0.00011 -0.00003 -0.00050 -0.00001 0.00009 -0.00038 0.00011 -0.00007 -0.00048 0.00074 0.00085 0.00013 0.00027 0.00015 0.00008 -0.00004 0.00134 0.00066 0.00109 -0.00050 0.00029 0.00041 0.00121 -0.00045 0.00035 -0.00056 -0.00054 -0.00008 -0.00006 -0.00016 0.00018 -0.00021 0.00013 0.00008 0.00036 -0.00004 0.00024 2.69845 2.69408 2.73517 2.69348 3.61510 3.48842 1.82230 3.52625 1.84988 3.49653 1.85612 1.83465 1.84625 1.85252 3.44543 3.60412 1.85670 1.83006 3.46716 3.52251 1.83878 3.48666 1.84998 3.49729 3.56490 1.85382 3.45341 1.83252 1.85661 1.85444 1.83253 1.82399 1.85352 1.88700 1.88059 1.89397 1.85220 1.98383 1.96236 2.06977 2.12818 1.95455 1.95130 1.92268 1.80699 1.72214 1.63465 2.88780 1.62123 1.62378 1.79765 1.85799 1.79484 1.67021 1.55898 2.73066 1.63224 3.00667 1.80497 1.60926 1.63249 1.67471 1.83299 1.69034 1.55575 1.72777 1.81329 1.71875 1.64653 1.78914 1.93888 1.65269 1.83342 2.98854 2.90849 3.03120 2.96655 2.94202 2.91197 3.10226 3.02351 2.90794 2.94594 3.17790 3.02195 3.26133 3.23836 3.16756 3.22987 3.32139 3.08010 3.04714 3.01809 1.01533 -0.99828 3.11923 -0.47595 1.54200 -2.56219 -3.13227 -0.96487 1.05094 -3.06484 -1.05384 1.11356 -0.57759 1.11792 0.14012 0.59844 -1.02914 2.75956 1.13198 2.01773 0.44499 0.20496 -1.36777 -2.07603 -0.28266 -0.35691 1.43646 -2.74326 -1.16005 0.47532 -0.94568 0.63752 2.27290 0.55426 -1.11982 1.70479 -0.09622 -1.79396 1.39588 -0.44336 -0.22144 -2.06069 -0.25806 1.60471 -1.94513 -0.71250 -2.64881 2.69386 0.75755 1.08359 -0.85272 -0.00055 -1.80607 1.60560 -0.19992 1.95504 0.30153 0.15049 -1.50303 0.77376 -1.10121 2.45506 0.58010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000012 0.001354 0.000387 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.205063e-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 R33 1 1 1 1 3 4 5 5 7 8 8 9 10 10 10 11 12 12 13 14 16 16 18 18 19 20 21 22 22 25 25 28 28 2 3 4 5 9 17 6 7 18 12 16 20 11 14 24 16 13 15 20 25 17 30 19 26 22 21 28 23 24 26 27 29 30 1.428 1.4255 1.4474 1.4254 1.9126 1.8463 0.9643 1.8658 0.9789 1.8502 0.9822 0.9709 0.977 0.9803 1.8233 1.9076 0.9825 0.9684 1.8349 1.8636 0.973 1.8451 0.979 1.8507 1.8861 0.981 1.8275 0.9697 0.9825 0.9813 0.9697 0.9652 0.9808 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 6 11 11 14 10 8 8 13 8 8 8 11 11 17 4 7 7 19 9 9 13 19 19 23 14 14 26 21 21 29 1 1 1 1 1 1 3 4 5 5 5 10 10 10 11 12 12 12 16 16 16 16 16 16 17 18 18 18 20 20 20 22 22 22 25 25 25 28 28 28 3 4 5 4 5 5 9 17 6 7 7 14 24 24 16 13 15 15 11 17 30 17 30 30 16 19 26 26 13 21 21 23 24 24 26 27 27 29 30 30 108.1186 107.7515 108.5099 106.1292 113.6694 112.4283 118.5818 121.9237 111.9912 111.8245 110.2063 103.5332 98.6849 93.6326 165.4255 92.8606 93.0284 102.9908 106.4889 102.8356 95.689 89.3404 156.4319 93.4905 172.2492 103.4142 92.1801 93.5051 95.9603 105.014 96.8611 89.1634 99.0254 103.8926 98.5083 94.3561 102.5121 111.1306 94.7145 105.0484 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 3 12 10 18 20 10 18 16 5 12 3 12 10 18 20 10 18 7 8 9 13 14 19 21 24 26 30 7 8 9 13 14 19 21 24 26 18 16 20 20 25 22 28 22 25 28 18 16 20 20 25 22 28 22 25 8 1 8 1 1 1 1 1 3 3 8 1 8 1 1 1 1 1 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 171.2248 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 166.676 173.6898 169.9747 168.5907 166.8782 177.7295 173.2279 166.6069 168.765 182.0547 173.1823 186.8733 185.5327 181.5058 185.0611 190.3135 176.4729 174.5847 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 2 4 5 2 3 5 2 2 3 3 4 4 1 1 1 1 1 6 6 11 11 14 14 11 11 24 24 13 13 13 15 15 15 14 24 10 10 10 8 8 15 15 8 11 30 8 8 11 11 17 17 7 7 26 26 7 7 19 19 9 9 13 1 1 1 1 1 1 1 1 1 1 1 1 3 3 4 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 10 10 11 11 11 12 12 12 12 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 20 20 20 3 3 3 4 4 4 5 5 5 5 5 5 20 20 17 18 18 18 18 22 22 22 22 25 25 25 25 16 16 16 16 16 16 11 11 16 16 16 20 20 20 20 17 17 17 28 28 28 28 28 28 22 22 22 22 25 25 25 25 28 28 28 9 9 9 17 17 17 6 7 6 7 6 7 13 21 16 19 26 19 26 19 23 19 23 26 27 26 27 11 17 30 11 17 30 16 16 8 17 30 9 21 9 21 4 4 4 21 29 21 29 21 29 23 24 23 24 14 27 14 27 29 30 29 58.1858 -57.1908 178.7258 -27.268 88.3577 -146.7896 -179.531 -55.268 60.1495 -175.5875 -60.4519 63.811 -33.1068 64.0544 8.0689 34.2654 -58.9566 158.1453 64.9234 115.6091 25.4672 11.7486 -78.3933 -118.9581 -16.1985 -20.4499 82.3096 -157.1753 -66.4374 27.2348 -54.1888 36.5491 130.2213 31.7607 -64.1333 97.6347 -5.5617 -102.7936 79.9628 -25.4113 -12.6926 -118.0666 -14.8628 91.9054 -111.51 -40.7945 -151.7828 154.3232 43.3349 62.1112 -48.8771 0.0003 -103.4492 91.9986 -11.4509 112.025 17.2664 8.6343 -86.1244 44.3286 -63.1149 140.6668 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0321873879 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:-.7928,-1.3696,-.6672;-.605,-.5378,-1.7903;-.0624,-2.5613,-.8827;-.224,-.7413,.4722;-2.1989,-1.5976,-.5088;-2.392,-2.1475,.2566;-3.1053,.0196,-.0469;2.1441,1.0634,-.2111;1.9976,-2.4245,-.7842;-.3026,3.2309,.7545;.5168,2.714,.6988;2.5055,.3902,-1.8249;2.6947,-.5197,-1.5063;-.8585,2.7165,1.3764;1.6036,.3331,-2.1579;1.8391,1.2387,.707;1.059,.6712,.775;-3.4268,.9171,.1502;-2.9123,1.4797,-.4632;2.9101,-2.1155,-.7367;3.0121,-1.8034,.1863;-1.6625,2.3725,-1.4688;-1.1983,1.5705,-1.7323;-1.1407,2.7166,-.7099;-1.9018,1.5866,2.3249;-2.4996,1.3228,1.589;-1.2927,.8459,2.4054;3.1514,-1.0395,1.8192;2.407,-1.4462,2.2755;2.805,-.1741,1.5348; 0.000000 1.410109 0.000000 1.414243 2.283099 0.000000 1.420087 2.303370 2.274711 0.000000 1.433261 2.303454 2.373456 2.365607 0.000000 2.003990 3.158198 2.626069 2.593115 0.962055 0.000000 2.768090 3.098639 4.076648 3.024962 1.910596 2.301659 0.000000 3.840979 3.551831 4.296267 3.054802 5.102135 5.577206 5.354711 0.000000 2.985465 3.368276 2.066863 3.057372 4.286087 4.519802 5.705890 3.537707 0.000000 4.840037 4.557474 6.023876 3.982942 5.339157 5.791467 4.337025 3.408310 6.296167 0.000000 4.500791 4.246008 5.537637 3.541090 5.236787 5.682575 4.575545 2.490110 5.549475 0.970351 0.000000 3.913550 3.246159 4.024029 3.742614 5.273989 5.895589 5.897412 1.785552 3.043586 4.754779 3.965365 0.000000 3.686343 3.311959 3.486877 3.533049 5.109251 5.624232 6.005057 2.118223 2.153021 5.306748 4.479135 0.982473 0.000000 4.569111 4.547836 5.795872 3.629912 4.895134 5.221531 3.787743 3.777393 6.265425 0.980027 1.533195 5.193897 5.604302 0.000000 3.296030 2.402381 3.574717 3.378123 4.572307 5.286552 5.169918 2.148390 3.105826 4.529109 3.874376 0.963088 1.530454 4.922803 0.000000 3.952014 3.919918 4.536779 2.869102 5.082155 5.437963 5.147937 0.983155 3.958279 2.925306 1.981148 2.752165 2.953400 3.147831 3.013788 0.000000 3.110298 3.288019 3.801868 1.932074 4.172508 4.485926 4.294363 1.517730 3.591021 2.899327 2.114916 2.988378 3.049212 2.867365 3.002045 0.967036 0.000000 3.582631 3.720878 4.948301 3.621062 2.875063 3.236434 0.973513 5.584566 6.439265 3.934423 4.368304 6.274618 6.502417 3.367132 5.565368 5.304992 4.535804 0.000000 3.557024 3.339926 4.962629 3.610385 3.159274 3.734436 1.530504 5.079797 6.281177 3.370498 3.825267 5.691528 6.043516 3.021925 4.957809 4.899270 4.237697 0.978536 0.000000 3.777970 3.994427 3.009276 3.629443 5.140295 5.394446 6.420295 3.311895 0.964574 6.413198 5.577935 2.761648 1.784762 6.481996 3.118077 3.805568 3.671188 7.081002 6.848455 0.000000 3.923538 4.311838 3.342083 3.417957 5.261232 5.415520 6.387548 3.021548 1.535201 6.054240 5.186177 3.018809 2.147836 6.068575 3.470328 3.301770 3.207008 6.990182 6.804372 0.979600 0.000000 3.924592 3.113177 5.219815 3.941163 4.119622 4.892863 3.104731 4.217401 6.072630 2.744000 3.092695 4.629140 5.229921 2.976597 3.911776 4.275593 3.916081 2.802122 1.835779 6.448886 6.483058 0.000000 3.153261 2.190984 4.368503 3.339704 3.540508 4.382301 2.980336 3.707177 5.203151 3.121468 3.187416 3.888410 4.424432 3.330619 3.092416 3.909693 3.491489 2.989475 2.134606 5.608695 5.726409 0.963431 0.000000 4.101228 3.470668 5.389707 3.767634 4.446679 5.114693 3.401902 3.711112 6.023776 1.764005 2.175333 4.466570 5.081194 2.105393 3.912700 3.615385 3.350744 3.033846 2.174681 6.305556 6.203222 0.983128 1.536918 0.000000 4.349863 4.809287 5.556667 3.415576 4.272838 4.296708 3.086926 4.803577 6.400051 2.779813 3.124900 6.170587 6.343657 1.806855 5.827019 4.090568 3.465057 2.739186 2.967516 6.799515 6.341316 3.881618 4.117764 3.326638 0.000000 3.905447 4.297756 5.209161 3.268938 3.608330 3.718911 2.177440 4.987149 6.316600 3.027196 3.438977 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Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 388 RedAO= T EigKep= 1.78D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 1 1.02350543e+00 6.02498799e-01 -2.06793604e+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 -0.005662127 -0.000162223 -0.000134782 0.002282871 0.008656800 -0.006262950 0.006212274 -0.009563812 -0.001064609 0.003917991 0.005768769 0.008347404 -0.005032475 0.001148229 -0.000421569 0.000475081 -0.001578240 0.001329059 0.002044945 -0.004390008 -0.001266120 0.000830798 0.000304268 -0.000901773 -0.005458478 -0.001315161 -0.000654714 -0.000716959 0.003258665 -0.000841252 0.004114936 -0.002041858 -0.000180031 0.002201551 0.001917172 -0.000610521 0.000918799 -0.001812874 0.000531196 -0.001380341 -0.000873122 0.001544954 -0.004352173 -0.000152680 -0.001550714 0.001066880 0.002539215 0.001384241 -0.003942130 -0.002925753 0.000191214 -0.002795266 0.001448365 0.001577860 0.000822667 0.001676493 -0.001659781 0.002787358 -0.000113747 -0.001813014 0.001080088 0.000482691 0.002023978 -0.002623953 0.001721157 -0.001115978 0.002179371 -0.004814205 -0.001608273 0.001095519 0.001206713 0.001238380 -0.000517521 0.002579776 0.001726122 -0.001657966 -0.000582457 -0.001489844 0.002477566 -0.002873363 0.000950494 0.002288059 -0.001533804 -0.000217186 -0.001439580 -0.001713952 0.002096500 -0.001217785 0.003738945 -0.001148291 0.009563812 0.002872421 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.59479561672 -1012.59480141026 -0.000005793538 -1012.59480137348 0.000000036780 -1012.59480149124 -0.000000117763 -1012.59480149227 -0.000000001028 -1012.59480149235 -0.000000000079 -1012.59480149238 -0.000000000031 -1012.59480149 7 1.009319507435e+03 -4.563869500268e+03 1.467696746368e+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) PT40522S Tue Aug 1 19:16:53 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.991781 -0.479629 -0.477584 -0.473941 -0.778596 0.309240 0.400329 0.419869 0.326635 -0.806865 0.390931 -0.727555 0.398941 0.398490 0.314045 -0.779021 0.340370 -0.807525 0.388205 -0.758908 0.420545 -0.751003 0.314658 0.432652 -0.710478 0.412594 0.300739 -0.686846 0.304448 0.373476 -1.00000 -24.64998 -24.64912 -24.64423 -19.12422 -19.12421 -19.11877 -19.11729 -19.11664 -19.11486 -19.11476 -19.11307 -19.11182 -6.85667 -1.20082 -1.15977 -1.15504 -1.02390 -1.01643 -1.01010 -1.00846 -1.00543 -1.00402 -0.99782 -0.99474 -0.98797 -0.58038 -0.54066 -0.53481 -0.53065 -0.52830 -0.52358 -0.52119 -0.52025 -0.51749 -0.51446 -0.49847 -0.49376 -0.43951 -0.43320 -0.42407 -0.41500 -0.41087 -0.40749 -0.40339 -0.40183 -0.39737 -0.39208 -0.39075 -0.38542 -0.38220 -0.37275 -0.35685 -0.32567 -0.32154 -0.31971 -0.31862 -0.31832 -0.31572 -0.31417 -0.31336 -0.30869 -0.00399 0.02089 0.02765 0.03181 0.06834 0.07479 0.07924 0.08474 0.08872 0.11189 0.11715 0.12444 0.12759 0.13188 0.13620 0.14233 0.14634 0.15335 0.16130 0.16868 0.17159 0.17368 0.17818 0.18218 0.18458 0.19393 0.19789 0.20375 0.21090 0.21716 0.22155 0.22394 0.23220 0.23579 0.23822 0.24252 0.24619 0.25143 0.25511 0.25737 0.26184 0.26360 0.26630 0.27146 0.27522 0.27596 0.28075 0.28997 0.29453 0.30081 0.30692 0.31355 0.32616 0.32815 0.34383 0.34852 0.36450 0.38233 0.39399 0.41037 0.43487 0.44161 0.45091 0.46446 0.47585 0.48517 0.48952 0.49557 0.50199 0.51058 0.51258 0.51662 0.53204 0.53659 0.54471 0.55323 0.56172 0.56732 0.57329 0.58217 0.59212 0.60193 0.60491 0.61885 0.63218 0.64377 0.64926 0.66935 0.67771 0.67957 0.69055 0.70004 0.71435 0.77694 0.94534 0.96143 0.96346 0.97389 0.98133 0.98382 0.98834 1.00118 1.00954 1.02011 1.02441 1.03616 1.04442 1.05061 1.05516 1.06082 1.07023 1.07058 1.07611 1.08145 1.08444 1.09492 1.10813 1.11611 1.12865 1.13591 1.14463 1.16659 1.17570 1.23377 1.24525 1.25714 1.26414 1.27034 1.28157 1.29995 1.31137 1.32102 1.33612 1.34358 1.35146 1.35764 1.37378 1.37749 1.37975 1.38308 1.39465 1.40650 1.41854 1.43289 1.43752 1.43824 1.44850 1.45943 1.47059 1.47584 1.48369 1.49669 1.50406 1.51513 1.52286 1.53303 1.53978 1.54827 1.56441 1.57507 1.58396 1.60626 1.61299 1.63542 1.64535 1.65905 1.68652 1.69279 1.69879 1.71023 1.73883 1.75142 1.76346 1.77154 1.78610 1.81096 1.82259 1.83885 2.02487 2.03568 2.05813 2.08141 2.10149 2.15636 2.17305 2.20520 2.21984 2.23780 2.26053 2.27671 2.28712 2.30289 2.31373 2.35672 2.36561 2.38223 2.39300 2.41701 2.43398 2.46622 2.48154 2.59950 2.63955 2.65537 2.66248 2.69399 2.70198 2.71584 2.72028 2.72357 2.73488 2.74496 2.75181 2.77022 2.77575 2.78580 2.80974 2.81178 3.07981 3.08582 3.09500 3.09584 3.12177 3.12704 3.12881 3.13387 3.14341 3.14690 3.15135 3.15434 3.16125 3.16476 3.17157 3.18246 3.21263 3.21676 3.24250 3.30599 3.32911 3.33507 3.34853 3.35246 3.37710 3.38586 3.39565 3.52764 3.66935 3.68540 3.71391 3.72900 3.74441 3.75392 3.78351 3.79505 3.80362 3.81537 3.82649 3.83793 3.84210 3.84999 3.86427 3.87964 3.91571 3.91905 3.92765 3.92976 3.93415 3.94374 3.94675 3.95638 3.96631 3.97501 4.09792 4.19909 4.22621 4.35367 4.64487 4.67331 5.01820 5.02877 5.03970 5.04521 5.05606 5.06670 5.07671 5.08569 5.19645 5.29591 5.34127 5.35297 5.40278 5.42142 5.42981 5.44876 5.46611 5.49559 5.57279 5.66028 5.68444 5.69720 5.70511 5.71979 5.72476 5.73227 5.76458 6.31851 6.37673 6.40842 6.46423 6.51088 6.53903 6.60360 6.64924 6.66823 14.54988 49.87863 49.90319 49.90912 49.92012 49.92779 49.93264 49.94211 49.96107 49.97310 66.84738 66.85045 66.85532 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 1.007613 -0.480642 -0.463503 -0.477576 -0.761184 0.324195 0.399706 0.399834 0.320428 -0.796810 0.398724 -0.731868 0.385033 0.388644 0.327831 -0.777845 0.341178 -0.794329 0.382629 -0.747369 0.413263 -0.743918 0.314583 0.407315 -0.711665 0.377168 0.313589 -0.729622 0.317535 0.397064 -1.00000 1.08567398e+00 1.08555503e+00 -2.27039257e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7595 2.7592 -5.7708 6.9663 -144.9913 -112.6358 -95.9050 -7.7047 -7.9861 -2.5484 -27.1473 5.2082 21.9391 -7.7047 -7.9861 -2.5484 6.7747 53.2733 -47.8621 6.3599 9.3964 -33.5326 33.2575 28.1614 -15.7632 9.8301 -3517.5651 -1530.2291 -848.8409 55.0210 -75.6298 -85.7158 -46.4629 -110.7988 26.3316 -796.1300 -627.6696 -336.7698 -30.4077 26.6735 -52.0734 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.5948015 1.951E-9 2.568E-5 -12.3384963,-0.8175285,13.1560248,12.3160567,5.0987171,-8.6711037 C01 [X(B1F3H17O9)] 0.2263464 -2.122781 1.7188276 -0.000126996 0.000087078 -0.000004420 0.000006879 -0.000004900 0.000002141 0.000029702 -0.000023047 -0.000014389 0.000012464 -0.000022829 -0.000012033 0.000043998 -0.000029180 -0.000012269 -0.000018098 0.000014714 -0.000011412 0.000007575 0.000002529 -0.000021007 -0.000018169 0.000048056 0.000037174 0.000043243 0.000006101 -0.000029572 0.000006064 0.000004861 0.000031892 0.000006670 -0.000015368 -0.000022454 -0.000024865 -0.000022730 0.000032734 0.000012617 -0.000013183 -0.000011936 0.000015409 0.000006070 0.000000725 0.000027159 0.000018866 -0.000005317 -0.000002924 -0.000032918 -0.000004084 -0.000000351 0.000011803 -0.000001937 0.000030563 0.000022935 -0.000012053 -0.000027185 -0.000006014 0.000014864 -0.000032424 -0.000022688 0.000008149 -0.000000699 0.000010244 0.000016786 0.000035196 0.000033050 -0.000026576 -0.000002618 -0.000002360 0.000003859 0.000001234 0.000002271 0.000014509 -0.000037930 0.000016938 0.000022709 -0.000002858 -0.000000056 0.000003937 0.000018020 -0.000023156 -0.000018760 0.000016476 0.000006159 0.000017709 -0.000015021 -0.000030001 0.000001584 -0.000003128 -0.000043244 -0.000000554 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:-.8499,-1.2613,-.42;-.5178,-.3553,-1.4726;-.0905,-2.4534,-.6051;-.3902,-.6807,.8236;-2.2594,-1.473,-.4331;-2.5407,-2.0748,.2659;-3.203,.1326,-.3195;2.026,1.0044,-.1587;1.8173,-2.3255,-.6485;-.2339,3.1353,.9226;.5604,2.5684,.8771;2.269,.3852,-1.8852;2.5354,-.5096,-1.5794;-.8748,2.5922,1.428;1.3178,.2885,-2.0392;1.7825,1.1065,.7873;1.0356,.4906,.8859;-3.5639,1.0369,-.2182;-2.9316,1.5914,-.7193;2.7628,-2.1386,-.7659;3.0636,-1.795,.1023;-1.403,2.3694,-1.5038;-1.0263,1.4828,-1.6153;-.9687,2.7097,-.6908;-2.0299,1.3054,2.1228;-2.6822,1.2849,1.39;-1.4481,.5601,1.9072;3.6122,-.8716,1.5808;3.286,-1.2846,2.3899;3.0152,-.109,1.4257; Gaussian 16 GINC-CIBELES12 LAMSABHI Optimization acidity/ CONF23 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:-.8499,-1.2613,-.42;-.5178,-.3553,-1.4726;-.0905,-2.4534,-.6051;-.3902,-.6807,.8236;-2.2594,-1.473,-.4331;-2.5407,-2.0748,.2659;-3.203,.1326,-.3195;2.026,1.0044,-.1587;1.8173,-2.3255,-.6485;-.2339,3.1353,.9226;.5604,2.5684,.8771;2.269,.3852,-1.8852;2.5354,-.5096,-1.5794;-.8748,2.5922,1.428;1.3178,.2885,-2.0392;1.7825,1.1065,.7873;1.0356,.4906,.8859;-3.5639,1.0369,-.2182;-2.9316,1.5914,-.7193;2.7628,-2.1386,-.7659;3.0636,-1.795,.1023;-1.403,2.3694,-1.5038;-1.0263,1.4828,-1.6153;-.9687,2.7097,-.6908;-2.0299,1.3054,2.1228;-2.6822,1.2849,1.39;-1.4481,.5601,1.9072;3.6122,-.8716,1.5808;3.286,-1.2846,2.3899;3.0152,-.109,1.4257; Optimization acidity/ CONF23 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/CONF23/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 3 4 5 5 7 8 8 9 10 10 10 11 12 12 13 14 16 16 18 18 19 20 21 22 22 25 25 28 28 2 3 4 5 9 17 6 7 18 12 16 20 11 14 24 16 13 15 20 25 17 30 19 26 22 21 28 23 24 26 27 29 30 1.428 1.4255 1.4474 1.4254 1.9126 1.8463 0.9643 1.8658 0.9789 1.8502 0.9822 0.9709 0.977 0.9803 1.8233 1.9076 0.9825 0.9684 1.8349 1.8636 0.973 1.8451 0.979 1.8507 1.8861 0.981 1.8275 0.9697 0.9825 0.9813 0.9697 0.9652 0.9808 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 6 11 11 14 10 8 8 13 8 8 8 11 11 17 4 7 7 19 9 9 13 19 19 23 14 14 26 21 21 29 1 1 1 1 1 1 3 4 5 5 5 10 10 10 11 12 12 12 16 16 16 16 16 16 17 18 18 18 20 20 20 22 22 22 25 25 25 28 28 28 3 4 5 4 5 5 9 17 6 7 7 14 24 24 16 13 15 15 11 17 30 17 30 30 16 19 26 26 13 21 21 23 24 24 26 27 27 29 30 30 108.1186 107.7515 108.5099 106.1292 113.6694 112.4283 118.5818 121.9237 111.9912 111.8245 110.2063 103.5332 98.6849 93.6326 165.4255 92.8606 93.0284 102.9908 106.4889 102.8356 95.689 89.3404 156.4319 93.4905 172.2492 103.4142 92.1801 93.5051 95.9603 105.014 96.8611 89.1634 99.0254 103.8926 98.5083 94.3561 102.5121 111.1306 94.7145 105.0484 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 3 12 10 18 20 10 18 16 5 12 3 12 10 18 20 10 18 16 7 8 9 13 14 19 21 24 26 30 7 8 9 13 14 19 21 24 26 30 18 16 20 20 25 22 28 22 25 28 18 16 20 20 25 22 28 22 25 28 8 1 8 1 1 1 1 1 3 3 8 1 8 1 1 1 1 1 3 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 171.2248 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 166.676 173.6898 169.9747 168.5907 166.8782 177.7295 173.2279 166.6069 168.765 182.0547 173.1823 186.8733 185.5327 181.5058 185.0611 190.3135 176.4729 174.5847 172.9201 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 2 4 5 2 3 5 2 2 3 3 4 4 1 1 1 1 1 6 6 11 11 14 14 11 11 24 24 13 13 13 15 15 15 14 24 10 10 10 8 8 15 15 8 11 30 8 8 11 11 17 17 7 7 26 26 7 7 19 19 9 9 13 13 1 1 1 1 1 1 1 1 1 1 1 1 3 3 4 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 10 10 11 11 11 12 12 12 12 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 20 20 20 20 3 3 3 4 4 4 5 5 5 5 5 5 20 20 17 18 18 18 18 22 22 22 22 25 25 25 25 16 16 16 16 16 16 11 11 16 16 16 20 20 20 20 17 17 17 28 28 28 28 28 28 22 22 22 22 25 25 25 25 28 28 28 28 9 9 9 17 17 17 6 7 6 7 6 7 13 21 16 19 26 19 26 19 23 19 23 26 27 26 27 11 17 30 11 17 30 16 16 8 17 30 9 21 9 21 4 4 4 21 29 21 29 21 29 23 24 23 24 14 27 14 27 29 30 29 30 58.1858 -57.1908 178.7258 -27.268 88.3577 -146.7896 -179.531 -55.268 60.1495 -175.5875 -60.4519 63.811 -33.1068 64.0544 8.0689 34.2654 -58.9566 158.1453 64.9234 115.6091 25.4672 11.7486 -78.3933 -118.9581 -16.1985 -20.4499 82.3096 -157.1753 -66.4374 27.2348 -54.1888 36.5491 130.2213 31.7607 -64.1333 97.6347 -5.5617 -102.7936 79.9628 -25.4113 -12.6926 -118.0666 -14.8628 91.9054 -111.51 -40.7945 -151.7828 154.3232 43.3349 62.1112 -48.8771 0.0003 -103.4492 91.9986 -11.4509 112.025 17.2664 8.6343 -86.1244 44.3286 -63.1149 140.6668 33.2233 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00005 0.00024 0.00083 0.00138 0.00142 0.00169 0.00193 0.00238 0.00285 0.00290 0.00313 0.00352 0.00415 0.00428 0.00499 0.00568 0.00634 0.00680 0.00711 0.00745 0.00784 0.00833 0.00859 0.00906 0.00948 0.01013 0.01023 0.01054 0.01152 0.01174 0.01229 0.01298 0.01326 0.01351 0.01469 0.01516 0.01689 0.01714 0.01751 0.01762 0.01817 0.01858 0.01967 0.02119 0.02149 0.02258 0.03748 0.04192 0.04649 0.04968 0.05132 0.05503 0.05550 0.06222 0.06323 0.06779 0.06946 0.07618 0.07698 0.09699 0.10332 0.14298 0.17709 0.19901 0.23082 0.26509 0.37526 0.42713 0.43190 0.43701 0.44394 0.44889 0.45499 0.45750 0.46096 0.46849 0.47179 0.48750 0.50132 0.50328 0.50393 0.51250 0.52680 0.52692 Angle between quadratic step and forces= 70.38 degrees. 1 2 3 0.00168205 0.00000498 0.00000000 0.00000449 0.00000150 0.00000150 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 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 2.69845 2.69388 2.73519 2.69355 3.61422 3.48904 1.82228 3.52581 1.84989 3.49636 1.85617 1.83469 1.84622 1.85257 3.44549 3.60475 1.85667 1.83008 3.46755 3.52169 1.83878 3.48674 1.85002 3.49737 3.56426 1.85379 3.45345 1.83250 1.85658 1.85443 1.83250 1.82397 1.85350 1.88703 1.88062 1.89386 1.85230 1.98390 1.96224 2.06964 2.12797 1.95461 1.95171 1.92346 1.80699 1.72238 1.63420 2.88722 1.62072 1.62365 1.79753 1.85858 1.79482 1.67009 1.55928 2.73025 1.63172 3.00632 1.80492 1.60885 1.63197 1.67482 1.83284 1.69055 1.55619 1.72832 1.81327 1.71929 1.64682 1.78917 1.93959 1.65308 1.83344 2.98844 2.90904 3.03146 2.96662 2.94246 2.91257 3.10196 3.02340 2.90784 2.94551 3.17745 3.02260 3.26155 3.23816 3.16787 3.22992 3.32160 3.08003 3.04708 3.01803 1.01553 -0.99817 3.11935 -0.47592 1.54213 -2.56196 -3.13341 -0.96461 1.04981 -3.06458 -1.05509 1.11371 -0.57782 1.11796 0.14083 0.59804 -1.02899 2.76016 1.13313 2.01776 0.44449 0.20505 -1.36822 -2.07621 -0.28272 -0.35692 1.43657 -2.74323 -1.15955 0.47534 -0.94577 0.63790 2.27279 0.55433 -1.11934 1.70405 -0.09707 -1.79409 1.39561 -0.44351 -0.22153 -2.06065 -0.25940 1.60405 -1.94622 -0.71200 -2.64911 2.69345 0.75634 1.08405 -0.85307 0.00001 -1.80553 1.60568 -0.19986 1.95520 0.30135 0.15070 -1.50315 0.77368 -1.10156 2.45510 0.57986 -0.00001 0.00006 -0.00000 -0.00004 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00003 -0.00002 0.00001 0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00000 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00001 0.00002 0.00003 0.00001 0.00002 -0.00003 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00002 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00002 0.00000 -0.00003 -0.00002 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00002 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00037 -0.00017 -0.00018 0.00157 -0.00032 0.00000 0.00047 0.00002 0.00012 -0.00008 -0.00009 0.00006 -0.00012 0.00057 -0.00088 -0.00003 -0.00004 0.00021 0.00238 -0.00003 0.00111 -0.00021 -0.00055 0.00361 0.00006 -0.00011 0.00001 -0.00001 0.00002 0.00004 0.00002 -0.00005 -0.00033 0.00022 0.00009 -0.00018 0.00006 0.00013 0.00233 0.00039 0.00020 -0.00251 -0.00135 -0.00009 -0.00003 0.00090 0.00101 0.00157 0.00052 0.00032 -0.00336 0.00001 0.00007 0.00002 0.00310 0.00071 -0.00006 0.00026 0.00160 0.00140 -0.00157 0.00010 -0.00061 -0.00223 -0.00153 -0.00005 -0.00060 -0.00086 -0.00015 -0.00259 -0.00071 -0.00001 0.00119 -0.00065 -0.00072 0.00030 -0.00061 -0.00073 0.00014 0.00034 0.00026 0.00169 0.00089 -0.00122 -0.00053 0.00081 -0.00066 0.00023 -0.00104 0.00076 -0.00001 -0.00017 -0.00017 -0.00017 -0.00025 -0.00206 -0.00243 -0.00239 0.00341 -0.00014 0.00372 0.00018 0.00382 0.00027 0.00063 -0.00058 0.00196 0.00162 -0.00002 -0.00092 -0.00255 -0.00173 0.00077 -0.00181 0.00069 0.00146 0.00114 0.00159 0.00127 -0.00095 -0.00128 -0.00064 -0.00064 -0.00096 -0.00032 -0.00622 -0.00714 0.00760 0.00778 0.00508 0.00027 0.00040 -0.00039 -0.00026 0.00033 -0.00311 0.00010 0.00007 0.00275 0.00414 0.00682 0.00014 0.00282 -0.00072 -0.00049 0.00103 0.00126 -0.00141 -0.00049 -0.00167 -0.00074 0.00105 0.00176 -0.00059 0.00012 -0.00002 0.00037 -0.00017 -0.00018 0.00157 -0.00032 0.00000 0.00047 0.00002 0.00012 -0.00008 -0.00009 0.00006 -0.00012 0.00057 -0.00088 -0.00003 -0.00004 0.00022 0.00238 -0.00003 0.00111 -0.00021 -0.00055 0.00361 0.00006 -0.00012 0.00001 -0.00001 0.00002 0.00004 0.00002 -0.00005 -0.00033 0.00022 0.00009 -0.00018 0.00006 0.00013 0.00233 0.00039 0.00019 -0.00251 -0.00136 -0.00009 -0.00002 0.00090 0.00101 0.00157 0.00052 0.00032 -0.00335 0.00000 0.00007 0.00002 0.00310 0.00070 -0.00006 0.00026 0.00160 0.00140 -0.00157 0.00010 -0.00061 -0.00223 -0.00153 -0.00006 -0.00060 -0.00086 -0.00015 -0.00259 -0.00071 -0.00001 0.00119 -0.00065 -0.00072 0.00029 -0.00061 -0.00073 0.00014 0.00034 0.00026 0.00168 0.00089 -0.00122 -0.00053 0.00081 -0.00067 0.00023 -0.00104 0.00076 -0.00001 -0.00017 -0.00017 -0.00017 -0.00025 -0.00206 -0.00243 -0.00239 0.00341 -0.00014 0.00372 0.00018 0.00382 0.00027 0.00063 -0.00058 0.00196 0.00162 -0.00002 -0.00092 -0.00255 -0.00173 0.00077 -0.00181 0.00069 0.00146 0.00114 0.00159 0.00127 -0.00095 -0.00128 -0.00064 -0.00063 -0.00096 -0.00032 -0.00622 -0.00714 0.00759 0.00778 0.00508 0.00027 0.00040 -0.00039 -0.00026 0.00033 -0.00311 0.00010 0.00007 0.00275 0.00414 0.00682 0.00014 0.00282 -0.00071 -0.00049 0.00103 0.00126 -0.00141 -0.00049 -0.00167 -0.00074 0.00105 0.00176 -0.00059 0.00012 2.69842 2.69425 2.73503 2.69337 3.61580 3.48872 1.82228 3.52627 1.84991 3.49648 1.85609 1.83460 1.84628 1.85244 3.44606 3.60387 1.85665 1.83004 3.46777 3.52407 1.83875 3.48785 1.84981 3.49682 3.56786 1.85385 3.45333 1.83251 1.85656 1.85446 1.83253 1.82399 1.85344 1.88669 1.88084 1.89395 1.85212 1.98397 1.96237 2.07197 2.12836 1.95480 1.94920 1.92211 1.80691 1.72235 1.63510 2.88823 1.62230 1.62417 1.79785 1.85523 1.79482 1.67015 1.55930 2.73335 1.63242 3.00625 1.80518 1.61045 1.63337 1.67325 1.83294 1.68993 1.55397 1.72679 1.81321 1.71869 1.64596 1.78902 1.93701 1.65237 1.83343 2.98963 2.90839 3.03074 2.96691 2.94186 2.91184 3.10211 3.02374 2.90810 2.94719 3.17834 3.02138 3.26103 3.23896 3.16721 3.23015 3.32055 3.08079 3.04707 3.01786 1.01536 -0.99834 3.11911 -0.47797 1.53971 -2.56436 -3.13000 -0.96475 1.05353 -3.06440 -1.05126 1.11399 -0.57719 1.11738 0.14279 0.59966 -1.02901 2.75924 1.13057 2.01603 0.44526 0.20324 -1.36753 -2.07475 -0.28158 -0.35533 1.43785 -2.74417 -1.16083 0.47470 -0.94641 0.63694 2.27247 0.54811 -1.12647 1.71164 -0.08929 -1.78900 1.39589 -0.44311 -0.22192 -2.06092 -0.25907 1.60094 -1.94612 -0.71193 -2.64636 2.69759 0.76316 1.08418 -0.85025 -0.00071 -1.80602 1.60671 -0.19860 1.95379 0.30087 0.14903 -1.50389 0.77473 -1.09981 2.45451 0.57998 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000012 0.006725 0.001685 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.790227e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1074.2829173035 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) -0.0337797328 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.427957 0.000000 1.425541 2.310264 0.000000 1.447402 2.322572 2.296420 0.000000 1.425363 2.315825 2.386480 2.387649 0.000000 1.997735 3.173508 2.627878 2.622795 0.964309 0.000000 2.736811 2.962759 4.056732 3.143244 1.865776 2.377792 0.000000 3.670563 3.169520 4.078682 3.105293 4.957614 5.524213 5.303657 0.000000 2.880764 3.164403 1.912564 3.121759 4.170492 4.459973 5.599468 3.372190 0.000000 4.638175 4.242842 5.795593 3.820522 5.213146 5.735634 4.401642 3.289028 6.041239 0.000000 4.282333 3.902731 5.276317 3.385738 5.099092 5.616890 4.639850 2.380580 5.278012 0.976976 0.000000 3.819144 2.912878 3.906929 3.942766 5.105728 5.814859 5.697208 1.850196 3.013594 4.659595 3.913586 0.000000 3.656455 3.058946 3.409237 3.789814 5.023192 5.623325 5.910079 2.137754 2.163242 5.216803 4.405598 0.982508 0.000000 4.273786 4.150663 5.496087 3.363333 4.680410 5.089806 3.811004 3.667908 5.978517 0.980336 1.537462 5.072619 5.504080 0.000000 3.118133 2.026049 3.399710 3.471633 4.298708 5.078059 4.839350 2.133171 3.002748 4.391475 3.778470 0.968438 1.526754 4.704894 0.000000 3.740830 3.540483 4.256751 2.813533 4.947735 5.392799 5.198909 0.982240 3.720375 2.863663 1.907552 2.810619 2.963114 3.111096 2.979017 0.000000 2.886191 2.948036 3.486969 1.846318 4.056200 4.444745 4.421187 1.528483 3.300943 2.933821 2.131391 3.035099 3.054143 2.891327 2.945681 0.973042 0.000000 3.562093 3.576421 4.939356 3.756071 2.836793 3.311166 0.978920 5.590402 6.359938 4.098011 4.533812 6.101406 6.437916 3.515713 5.263824 5.440615 4.761628 0.000000 3.544081 3.191103 4.944202 3.741814 3.150183 3.816244 1.536671 5.023608 6.156173 3.515240 3.961953 5.464442 5.919599 3.137310 4.636470 4.972663 4.418880 0.978988 0.000000 3.733734 3.800205 2.875061 3.820074 5.077033 5.403292 6.399062 3.284785 0.970877 6.296466 5.450276 2.804744 1.834949 6.358069 3.098389 3.728784 3.553103 7.100074 6.807352 0.000000 3.984145 4.168861 3.298823 3.700088 5.359579 5.613679 6.569937 2.996914 1.548673 5.987905 5.089759 3.055402 2.181616 6.042835 3.460506 3.244862 3.154552 7.214357 6.934307 0.980985 0.000000 3.829205 2.865064 5.078423 3.968085 4.079693 4.917027 3.105784 3.928186 5.757091 2.800128 3.092453 4.191175 4.879092 2.987275 3.466945 4.122080 3.897061 2.845739 1.886124 6.182250 6.314479 0.000000 2.998347 1.912491 4.170186 3.321677 3.413892 4.299828 2.870501 3.415779 4.850192 3.130437 3.147762 3.483816 4.081333 3.242687 2.664822 3.715351 3.389983 2.930886 2.108175 5.309762 5.515634 0.969718 0.000000 3.981978 3.195043 5.237969 3.758020 4.384812 5.126117 3.430864 3.487093 5.754710 1.823277 2.194715 4.160845 4.840711 2.124121 3.592865 3.510628 3.380449 3.123542 2.259219 6.118448 6.097634 0.982458 1.537229 0.000000 3.800831 4.239225 5.033052 2.884632 3.782147 3.890299 2.952413 4.663332 5.971948 2.831020 3.139524 5.949101 6.151624 1.863598 5.437266 4.044409 3.404517 2.811735 2.995428 6.570757 6.295892 3.831159 3.874549 3.318850 0.000000 3.621623 3.945709 4.967093 3.072015 3.332840 3.545494 2.126337 4.964306 6.118422 3.104261 3.524873 6.004201 6.265799 2.230952 5.362079 4.508667 3.834893 1.850727 2.145961 6.783421 6.645099 3.344629 3.436922 3.048862 0.981325 0.000000 3.015212 3.623036 4.151681 1.957831 3.204474 3.290917 2.867190 4.066394 5.051865 3.012572 3.021364 5.313249 5.400868 2.165149 4.826876 3.462603 2.686398 3.036681 3.187904 5.670976 5.399987 3.861465 3.665713 3.405934 0.969716 1.521732 0.000000 4.905717 5.162027 4.581557 4.077898 6.236492 6.405879 7.146111 3.010203 3.210216 5.592973 4.652096 3.923970 3.358206 5.670465 4.440147 2.808941 2.996261 7.640417 7.360541 2.798920 1.827486 6.720946 6.105294 6.242664 6.071727 6.656247 5.269079 0.000000 5.000281 5.500147 4.662349 4.041431 6.225551 6.251975 7.173401 3.650068 3.531664 5.837752 4.956150 4.701067 4.113344 5.767818 5.095698 3.247513 3.237022 7.688585 7.523120 3.310920 2.354373 7.106352 6.503644 6.599147 5.919329 6.574322 5.103770 0.965204 0.000000 4.435525 4.576295 4.389308 3.505182 5.756510 6.006475 6.462994 2.174515 3.263459 4.619045 3.673589 3.429790 3.069412 4.735863 3.878776 1.845105 2.137717 6.877547 6.546465 2.997673 2.143916 5.851904 5.302416 5.319428 5.285751 5.865491 4.538819 0.980828 1.544421 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:-.1597,1.5868,-.1916;-.2295,1.0575,1.1329;1.0466,2.3378,-.3058;-.0277,.4724,-1.1057;-1.3363,2.3535,-.4351;-1.3446,2.7302,-1.3227;-2.8864,1.3568,-.1436;1.4385,-1.5998,.6829;2.7095,1.4545,.0293;-1.5481,-2.8313,.065;-.5854,-2.6687,.0283;1.9673,-.575,2.1298;2.5888,-.0414,1.5873;-1.9009,-2.2868,-.6699;1.1567,-.0453,2.1163;1.1524,-1.9164,-.2018;.7453,-1.1242,-.5936;-3.6068,.7116,.0082;-3.2666,.1596,.7417;3.4823,.9467,.3254;3.5832,.2289,-.3356;-2.21,-.8523,1.9321;-1.4829,-.2249,1.7977;-1.9863,-1.6032,1.3394;-2.398,-.9711,-1.8926;-2.9589,-.4264,-1.2996;-1.5452,-.511,-1.8563;3.6406,-1.2926,-1.3463;3.5073,-1.0944,-2.2815;2.7753,-1.6309,-1.0318; 0.5953050 0.3740567 0.3162967 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= 1.78D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59480149232 -1012.59480149 1 1.009319513417e+03 -4.563869497260e+03 1.467696737379e+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= 860000000 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= 4.50D+01 1.00D+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= 2.37D+00 1.49D-01. 90 vectors produced by pass 2 Test12= 2.14D-14 1.08D-09 XBig12= 2.46D-02 1.46D-02. 90 vectors produced by pass 3 Test12= 2.14D-14 1.08D-09 XBig12= 8.81D-05 8.25D-04. 90 vectors produced by pass 4 Test12= 2.14D-14 1.08D-09 XBig12= 1.47D-07 3.40D-05. 65 vectors produced by pass 5 Test12= 2.14D-14 1.08D-09 XBig12= 1.99D-10 1.38D-06. 7 vectors produced by pass 6 Test12= 2.14D-14 1.08D-09 XBig12= 1.81D-13 3.27D-08. 3 vectors produced by pass 7 Test12= 2.14D-14 1.08D-09 XBig12= 2.47D-16 2.00D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 525 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 119.420 -0.167 118.585 -1.428 -0.019 117.511 112.057 0.145 110.269 -1.339 -0.901 110.544 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9421.200S Tue Aug 1 19:36:32 2023 -24.64998 -24.64912 -24.64423 -19.12422 -19.12421 -19.11877 -19.11729 -19.11664 -19.11486 -19.11476 -19.11307 -19.11182 -6.85667 -1.20082 -1.15977 -1.15504 -1.02390 -1.01643 -1.01010 -1.00846 -1.00543 -1.00402 -0.99782 -0.99474 -0.98797 -0.58038 -0.54066 -0.53481 -0.53065 -0.52830 -0.52358 -0.52119 -0.52025 -0.51749 -0.51446 -0.49847 -0.49376 -0.43951 -0.43320 -0.42407 -0.41500 -0.41087 -0.40749 -0.40339 -0.40183 -0.39737 -0.39208 -0.39075 -0.38542 -0.38220 -0.37275 -0.35685 -0.32567 -0.32154 -0.31971 -0.31862 -0.31832 -0.31572 -0.31417 -0.31336 -0.30869 -0.00399 0.02089 0.02765 0.03181 0.06834 0.07479 0.07924 0.08474 0.08872 0.11189 0.11715 0.12444 0.12759 0.13188 0.13620 0.14233 0.14634 0.15335 0.16130 0.16868 0.17159 0.17368 0.17818 0.18218 0.18458 0.19393 0.19789 0.20375 0.21090 0.21716 0.22155 0.22394 0.23220 0.23579 0.23822 0.24252 0.24619 0.25143 0.25511 0.25737 0.26184 0.26360 0.26630 0.27146 0.27522 0.27596 0.28075 0.28997 0.29453 0.30081 0.30692 0.31355 0.32616 0.32815 0.34383 0.34852 0.36450 0.38233 0.39399 0.41037 0.43487 0.44161 0.45091 0.46446 0.47585 0.48517 0.48952 0.49556 0.50199 0.51058 0.51258 0.51662 0.53204 0.53659 0.54471 0.55323 0.56172 0.56732 0.57329 0.58217 0.59212 0.60193 0.60491 0.61885 0.63218 0.64377 0.64926 0.66935 0.67771 0.67957 0.69055 0.70004 0.71435 0.77694 0.94534 0.96143 0.96346 0.97389 0.98133 0.98382 0.98834 1.00118 1.00954 1.02011 1.02441 1.03616 1.04442 1.05061 1.05516 1.06082 1.07023 1.07058 1.07611 1.08145 1.08444 1.09492 1.10813 1.11611 1.12865 1.13591 1.14463 1.16659 1.17570 1.23377 1.24525 1.25714 1.26414 1.27033 1.28157 1.29995 1.31137 1.32102 1.33612 1.34358 1.35146 1.35764 1.37378 1.37749 1.37975 1.38308 1.39465 1.40650 1.41854 1.43289 1.43752 1.43824 1.44850 1.45943 1.47059 1.47584 1.48369 1.49669 1.50406 1.51513 1.52286 1.53303 1.53978 1.54827 1.56441 1.57507 1.58396 1.60626 1.61299 1.63542 1.64535 1.65905 1.68652 1.69279 1.69879 1.71023 1.73883 1.75142 1.76346 1.77154 1.78610 1.81096 1.82259 1.83885 2.02487 2.03568 2.05813 2.08141 2.10149 2.15636 2.17305 2.20520 2.21984 2.23780 2.26053 2.27671 2.28712 2.30289 2.31373 2.35672 2.36561 2.38223 2.39300 2.41701 2.43398 2.46622 2.48154 2.59950 2.63955 2.65537 2.66248 2.69399 2.70198 2.71584 2.72028 2.72357 2.73488 2.74496 2.75181 2.77022 2.77575 2.78580 2.80974 2.81178 3.07981 3.08582 3.09500 3.09584 3.12177 3.12704 3.12881 3.13387 3.14341 3.14690 3.15135 3.15434 3.16125 3.16476 3.17157 3.18246 3.21263 3.21676 3.24250 3.30599 3.32911 3.33507 3.34853 3.35246 3.37710 3.38586 3.39565 3.52764 3.66935 3.68540 3.71391 3.72900 3.74441 3.75392 3.78351 3.79505 3.80362 3.81537 3.82649 3.83793 3.84210 3.84999 3.86427 3.87964 3.91571 3.91905 3.92765 3.92976 3.93415 3.94374 3.94675 3.95638 3.96631 3.97501 4.09791 4.19909 4.22621 4.35367 4.64487 4.67331 5.01820 5.02877 5.03970 5.04521 5.05606 5.06670 5.07671 5.08569 5.19645 5.29591 5.34127 5.35297 5.40278 5.42142 5.42981 5.44876 5.46611 5.49559 5.57279 5.66028 5.68444 5.69720 5.70511 5.71979 5.72476 5.73227 5.76458 6.31851 6.37673 6.40842 6.46423 6.51088 6.53903 6.60360 6.64924 6.66823 14.54988 49.87863 49.90319 49.90912 49.92012 49.92779 49.93264 49.94211 49.96107 49.97310 66.84738 66.85045 66.85532 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 1.007612 -0.480642 -0.463503 -0.477576 -0.761184 0.324195 0.399706 0.399834 0.320428 -0.796810 0.398724 -0.731868 0.385033 0.388644 0.327831 -0.777845 0.341178 -0.794329 0.382629 -0.747369 0.413263 -0.743918 0.314583 0.407315 -0.711665 0.377168 0.313589 -0.729621 0.317535 0.397064 -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 1.007612 -0.480642 -0.463503 -0.477576 -0.436989 -0.009442 -0.019005 -0.036832 -0.011994 -0.013678 -0.022020 -0.020908 -0.015022 -1.00000 1.08567402e+00 1.08555529e+00 -2.27039272e+00 1.19420140e+02 -1.66742406e-01 1.18584621e+02 -1.42843060e+00 -1.88485120e-02 1.17511499e+02 -9.3072 -6.0886 -1.7413 -0.0009 0.0005 0.0009 28.9641 39.2706 46.2485 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 28.5004 39.1376 46.1740 47.1840 54.8351 61.1599 67.7694 70.4046 75.1699 113.8353 122.2913 127.3011 141.1399 145.8462 165.7676 170.4553 187.0489 187.9270 196.4932 206.0451 207.0382 210.8519 212.1899 225.9237 262.9950 268.3717 348.0558 357.1662 371.0703 378.1946 389.1226 425.0391 438.8758 441.0417 465.5233 487.2251 496.9384 497.9849 512.8927 515.6569 531.1578 551.4571 571.3697 614.1421 625.0534 635.3067 671.2495 690.2050 709.9281 732.1279 734.9905 749.8827 760.9116 856.9742 867.1407 868.8603 905.5407 1063.0135 1131.1948 1616.5380 1633.8279 1647.2083 1649.4487 1656.6182 1659.8965 1663.0844 1671.7753 3414.9705 3421.6964 3460.2870 3466.4040 3469.6944 3500.1196 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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 -1012.5948015 9.551E-10 2.568E-5 0.2242401 0.2504441 -1012.3443574 -1012.3434132 -1012.4265052 -12.3384944,-0.8175303,13.1560248,12.3160571,5.0987176,-8.6711045 C01 [X(B1F3H17O9)] 0.2263463 -2.1227813 1.7188276 2.5383599 0.0502789 -0.0052814 -0.0089643 2.2997261 0.0351513 0.0049376 0.0557595 2.2323616 -0.7621219 -0.1209387 0.1607505 -0.1156007 -1.0432195 0.3630688 0.159851 0.3660997 -0.9695916 -1.0799885 0.3649053 0.0828529 0.3569786 -1.1117008 -0.0943038 0.0603548 -0.0860376 -0.5930495 -0.8979328 -0.1764823 -0.1949003 -0.1743958 -0.8697188 -0.3215183 -0.1886093 -0.35863 -1.1531617 -1.5929628 -0.0616711 0.0580649 -0.0316546 -1.037301 -0.097808 0.0363599 -0.105032 -0.7643477 0.4010624 0.0396821 -0.0348958 0.009226 0.3884159 0.0688351 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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:-.8499,-1.2613,-.42;-.5178,-.3553,-1.4726;-.0905,-2.4534,-.6051;-.3902,-.6807,.8236;-2.2594,-1.473,-.4331;-2.5407,-2.0748,.2659;-3.203,.1326,-.3195;2.026,1.0044,-.1587;1.8173,-2.3255,-.6485;-.2339,3.1353,.9226;.5604,2.5684,.8771;2.269,.3852,-1.8852;2.5354,-.5096,-1.5794;-.8748,2.5922,1.428;1.3178,.2885,-2.0392;1.7825,1.1065,.7873;1.0356,.4906,.8859;-3.5639,1.0369,-.2182;-2.9316,1.5914,-.7193;2.7628,-2.1386,-.7659;3.0636,-1.795,.1023;-1.403,2.3694,-1.5038;-1.0263,1.4828,-1.6153;-.9687,2.7097,-.6908;-2.0299,1.3054,2.1228;-2.6822,1.2849,1.39;-1.4481,.5601,1.9072;3.6122,-.8716,1.5808;3.286,-1.2846,2.3899;3.0152,-.109,1.4257; 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/ CONF23 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 1074.2829173035 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) -0.0337797328 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.427957 0.000000 1.425541 2.310264 0.000000 1.447402 2.322572 2.296420 0.000000 1.425363 2.315825 2.386480 2.387649 0.000000 1.997735 3.173508 2.627878 2.622795 0.964309 0.000000 2.736811 2.962759 4.056732 3.143244 1.865776 2.377792 0.000000 3.670563 3.169520 4.078682 3.105293 4.957614 5.524213 5.303657 0.000000 2.880764 3.164403 1.912564 3.121759 4.170492 4.459973 5.599468 3.372190 0.000000 4.638175 4.242842 5.795593 3.820522 5.213146 5.735634 4.401642 3.289028 6.041239 0.000000 4.282333 3.902731 5.276317 3.385738 5.099092 5.616890 4.639850 2.380580 5.278012 0.976976 0.000000 3.819144 2.912878 3.906929 3.942766 5.105728 5.814859 5.697208 1.850196 3.013594 4.659595 3.913586 0.000000 3.656455 3.058946 3.409237 3.789814 5.023192 5.623325 5.910079 2.137754 2.163242 5.216803 4.405598 0.982508 0.000000 4.273786 4.150663 5.496087 3.363333 4.680410 5.089806 3.811004 3.667908 5.978517 0.980336 1.537462 5.072619 5.504080 0.000000 3.118133 2.026049 3.399710 3.471633 4.298708 5.078059 4.839350 2.133171 3.002748 4.391475 3.778470 0.968438 1.526754 4.704894 0.000000 3.740830 3.540483 4.256751 2.813533 4.947735 5.392799 5.198909 0.982240 3.720375 2.863663 1.907552 2.810619 2.963114 3.111096 2.979017 0.000000 2.886191 2.948036 3.486969 1.846318 4.056200 4.444745 4.421187 1.528483 3.300943 2.933821 2.131391 3.035099 3.054143 2.891327 2.945681 0.973042 0.000000 3.562093 3.576421 4.939356 3.756071 2.836793 3.311166 0.978920 5.590402 6.359938 4.098011 4.533812 6.101406 6.437916 3.515713 5.263824 5.440615 4.761628 0.000000 3.544081 3.191103 4.944202 3.741814 3.150183 3.816244 1.536671 5.023608 6.156173 3.515240 3.961953 5.464442 5.919599 3.137310 4.636470 4.972663 4.418880 0.978988 0.000000 3.733734 3.800205 2.875061 3.820074 5.077033 5.403292 6.399062 3.284785 0.970877 6.296466 5.450276 2.804744 1.834949 6.358069 3.098389 3.728784 3.553103 7.100074 6.807352 0.000000 3.984145 4.168861 3.298823 3.700088 5.359579 5.613679 6.569937 2.996914 1.548673 5.987905 5.089759 3.055402 2.181616 6.042835 3.460506 3.244862 3.154552 7.214357 6.934307 0.980985 0.000000 3.829205 2.865064 5.078423 3.968085 4.079693 4.917027 3.105784 3.928186 5.757091 2.800128 3.092453 4.191175 4.879092 2.987275 3.466945 4.122080 3.897061 2.845739 1.886124 6.182250 6.314479 0.000000 2.998347 1.912491 4.170186 3.321677 3.413892 4.299828 2.870501 3.415779 4.850192 3.130437 3.147762 3.483816 4.081333 3.242687 2.664822 3.715351 3.389983 2.930886 2.108175 5.309762 5.515634 0.969718 0.000000 3.981978 3.195043 5.237969 3.758020 4.384812 5.126117 3.430864 3.487093 5.754710 1.823277 2.194715 4.160845 4.840711 2.124121 3.592865 3.510628 3.380449 3.123542 2.259219 6.118448 6.097634 0.982458 1.537229 0.000000 3.800831 4.239225 5.033052 2.884632 3.782147 3.890299 2.952413 4.663332 5.971948 2.831020 3.139524 5.949101 6.151624 1.863598 5.437266 4.044409 3.404517 2.811735 2.995428 6.570757 6.295892 3.831159 3.874549 3.318850 0.000000 3.621623 3.945709 4.967093 3.072015 3.332840 3.545494 2.126337 4.964306 6.118422 3.104261 3.524873 6.004201 6.265799 2.230952 5.362079 4.508667 3.834893 1.850727 2.145961 6.783421 6.645099 3.344629 3.436922 3.048862 0.981325 0.000000 3.015212 3.623036 4.151681 1.957831 3.204474 3.290917 2.867190 4.066394 5.051865 3.012572 3.021364 5.313249 5.400868 2.165149 4.826876 3.462603 2.686398 3.036681 3.187904 5.670976 5.399987 3.861465 3.665713 3.405934 0.969716 1.521732 0.000000 4.905717 5.162027 4.581557 4.077898 6.236492 6.405879 7.146111 3.010203 3.210216 5.592973 4.652096 3.923970 3.358206 5.670465 4.440147 2.808941 2.996261 7.640417 7.360541 2.798920 1.827486 6.720946 6.105294 6.242664 6.071727 6.656247 5.269079 0.000000 5.000281 5.500147 4.662349 4.041431 6.225551 6.251975 7.173401 3.650068 3.531664 5.837752 4.956150 4.701067 4.113344 5.767818 5.095698 3.247513 3.237022 7.688585 7.523120 3.310920 2.354373 7.106352 6.503644 6.599147 5.919329 6.574322 5.103770 0.965204 0.000000 4.435525 4.576295 4.389308 3.505182 5.756510 6.006475 6.462994 2.174515 3.263459 4.619045 3.673589 3.429790 3.069412 4.735863 3.878776 1.845105 2.137717 6.877547 6.546465 2.997673 2.143916 5.851904 5.302416 5.319428 5.285751 5.865491 4.538819 0.980828 1.544421 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:-.1597,1.5868,-.1916;-.2295,1.0575,1.1329;1.0466,2.3378,-.3058;-.0277,.4724,-1.1057;-1.3363,2.3535,-.4351;-1.3446,2.7302,-1.3227;-2.8864,1.3568,-.1436;1.4385,-1.5998,.6829;2.7095,1.4545,.0293;-1.5481,-2.8313,.065;-.5854,-2.6687,.0283;1.9673,-.575,2.1298;2.5888,-.0414,1.5873;-1.9009,-2.2868,-.6699;1.1567,-.0453,2.1163;1.1524,-1.9164,-.2018;.7453,-1.1242,-.5936;-3.6068,.7116,.0082;-3.2666,.1596,.7417;3.4823,.9467,.3254;3.5832,.2289,-.3356;-2.21,-.8523,1.9321;-1.4829,-.2249,1.7977;-1.9863,-1.6032,1.3394;-2.398,-.9711,-1.8926;-2.9589,-.4264,-1.2996;-1.5452,-.511,-1.8563;3.6406,-1.2926,-1.3463;3.5073,-1.0944,-2.2815;2.7753,-1.6309,-1.0318; 0.5953050 0.3740567 0.3162967 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= 1.78D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59480149235 -1012.59480149 1 1.009319504924e+03 -4.563869494619e+03 1.467696743230e+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. PT123.700S Tue Aug 1 19:36:49 2023 -24.64998 -24.64912 -24.64423 -19.12422 -19.12421 -19.11877 -19.11729 -19.11664 -19.11486 -19.11476 -19.11307 -19.11182 -6.85667 -1.20082 -1.15977 -1.15504 -1.02390 -1.01643 -1.01010 -1.00846 -1.00543 -1.00402 -0.99782 -0.99474 -0.98797 -0.58038 -0.54066 -0.53481 -0.53065 -0.52830 -0.52358 -0.52119 -0.52025 -0.51749 -0.51446 -0.49847 -0.49376 -0.43951 -0.43320 -0.42407 -0.41500 -0.41087 -0.40749 -0.40339 -0.40183 -0.39737 -0.39208 -0.39075 -0.38542 -0.38220 -0.37275 -0.35685 -0.32567 -0.32154 -0.31971 -0.31862 -0.31832 -0.31572 -0.31417 -0.31336 -0.30869 -0.00399 0.02089 0.02765 0.03181 0.06834 0.07479 0.07924 0.08474 0.08872 0.11189 0.11715 0.12444 0.12759 0.13188 0.13620 0.14233 0.14634 0.15335 0.16130 0.16868 0.17159 0.17368 0.17818 0.18218 0.18458 0.19393 0.19789 0.20375 0.21090 0.21716 0.22155 0.22394 0.23220 0.23579 0.23822 0.24252 0.24619 0.25143 0.25511 0.25737 0.26184 0.26360 0.26630 0.27146 0.27522 0.27596 0.28075 0.28997 0.29453 0.30081 0.30692 0.31355 0.32616 0.32815 0.34383 0.34852 0.36450 0.38233 0.39399 0.41037 0.43487 0.44161 0.45091 0.46446 0.47585 0.48517 0.48952 0.49557 0.50199 0.51058 0.51258 0.51662 0.53204 0.53659 0.54471 0.55323 0.56172 0.56732 0.57329 0.58217 0.59212 0.60193 0.60491 0.61885 0.63218 0.64377 0.64926 0.66935 0.67771 0.67957 0.69055 0.70004 0.71435 0.77694 0.94534 0.96143 0.96346 0.97389 0.98133 0.98382 0.98834 1.00118 1.00954 1.02011 1.02441 1.03616 1.04442 1.05061 1.05516 1.06082 1.07023 1.07058 1.07611 1.08145 1.08444 1.09492 1.10813 1.11611 1.12865 1.13591 1.14463 1.16659 1.17570 1.23377 1.24525 1.25714 1.26414 1.27034 1.28157 1.29995 1.31137 1.32102 1.33612 1.34358 1.35146 1.35764 1.37378 1.37749 1.37975 1.38308 1.39465 1.40650 1.41854 1.43289 1.43752 1.43824 1.44850 1.45943 1.47059 1.47584 1.48369 1.49669 1.50406 1.51513 1.52286 1.53303 1.53978 1.54827 1.56441 1.57507 1.58396 1.60626 1.61299 1.63542 1.64535 1.65905 1.68652 1.69279 1.69879 1.71023 1.73883 1.75142 1.76346 1.77154 1.78610 1.81096 1.82259 1.83885 2.02487 2.03568 2.05813 2.08141 2.10149 2.15636 2.17305 2.20520 2.21984 2.23780 2.26053 2.27671 2.28712 2.30289 2.31373 2.35672 2.36561 2.38223 2.39300 2.41701 2.43398 2.46622 2.48154 2.59950 2.63955 2.65537 2.66248 2.69399 2.70198 2.71584 2.72028 2.72357 2.73488 2.74496 2.75181 2.77022 2.77575 2.78580 2.80974 2.81178 3.07981 3.08582 3.09500 3.09584 3.12177 3.12704 3.12881 3.13387 3.14341 3.14690 3.15135 3.15434 3.16125 3.16476 3.17157 3.18246 3.21263 3.21676 3.24250 3.30599 3.32911 3.33507 3.34853 3.35246 3.37710 3.38586 3.39565 3.52764 3.66935 3.68540 3.71391 3.72900 3.74441 3.75392 3.78351 3.79505 3.80362 3.81537 3.82649 3.83793 3.84210 3.84999 3.86427 3.87964 3.91571 3.91905 3.92765 3.92976 3.93415 3.94374 3.94675 3.95638 3.96631 3.97501 4.09792 4.19909 4.22621 4.35367 4.64487 4.67331 5.01820 5.02877 5.03970 5.04521 5.05606 5.06670 5.07671 5.08569 5.19645 5.29591 5.34127 5.35297 5.40278 5.42142 5.42981 5.44876 5.46611 5.49559 5.57279 5.66028 5.68444 5.69720 5.70511 5.71979 5.72476 5.73227 5.76458 6.31851 6.37673 6.40842 6.46423 6.51088 6.53903 6.60360 6.64924 6.66823 14.54988 49.87863 49.90319 49.90912 49.92012 49.92779 49.93264 49.94211 49.96107 49.97310 66.84738 66.85045 66.85532 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 1.007612 -0.480642 -0.463503 -0.477576 -0.761184 0.324195 0.399706 0.399834 0.320428 -0.796810 0.398724 -0.731868 0.385033 0.388644 0.327831 -0.777845 0.341178 -0.794329 0.382629 -0.747369 0.413263 -0.743918 0.314583 0.407315 -0.711665 0.377168 0.313589 -0.729622 0.317535 0.397064 -1.00000 2.7595 2.7592 -5.7708 6.9663 -144.9913 -112.6358 -95.9050 -7.7047 -7.9861 -2.5484 -27.1473 5.2082 21.9391 -7.7047 -7.9861 -2.5484 6.7747 53.2733 -47.8621 6.3599 9.3964 -33.5326 33.2575 28.1614 -15.7632 9.8301 -3517.5651 -1530.2291 -848.8409 55.0210 -75.6298 -85.7158 -46.4629 -110.7989 26.3316 -796.1300 -627.6696 -336.7698 -30.4077 26.6735 -52.0734 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES12 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF23 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5948015 RMSD=1.368e-09 Dipole=0.2263465,-2.1227809,1.7188276 Quadrupole=-12.3384974,-0.8175274,13.1560247,12.3160563,5.0987171,-8.6711028 PG=C01 [X(B1F3H17O9)] 0 -0.8499375305 -1.2613218407 -0.4200310191 0 -0.5177757002 -0.355272066 -1.4725535403 0 -0.0904935264 -2.4534429585 -0.6051259899 0 -0.3902181281 -0.6807172348 0.823563949 0 -2.2594413593 -1.4729522742 -0.4331125514 0 -2.5407326565 -2.0747536571 0.2658885843 0 -3.2030022788 0.1326364797 -0.3195383334 0 2.0260469408 1.0043942798 -0.1587314169 0 1.8172939929 -2.3255042996 -0.6484900558 0 -0.2339350577 3.1353211777 0.9226289779 0 0.5604158035 2.5683816798 0.8771396351 0 2.2690120872 0.3852415573 -1.8852427744 0 2.5354040154 -0.5096375786 -1.5793840144 0 -0.8747878941 2.5921856767 1.4279704547 0 1.317804296 0.288468806 -2.0392269557 0 1.7824905978 1.1064571849 0.7873445099 0 1.0355805207 0.4906499048 0.8859238087 0 -3.5639444942 1.0369227309 -0.2181856779 0 -2.9315612369 1.5913597432 -0.7192937842 0 2.7627531574 -2.1386073143 -0.765868809 0 3.063587382 -1.7950418477 0.1023433388 0 -1.4029621772 2.3694408335 -1.5037916896 0 -1.0263488068 1.4828260327 -1.6152790438 0 -0.9687422632 2.7096618873 -0.6908178301 0 -2.0298737957 1.3053590312 2.1228449936 0 -2.6821583019 1.2848541296 1.3899721956 0 -1.4481346249 0.5600805287 1.9072326153 0 3.6121995272 -0.8715906197 1.5808447426 0 3.2860452736 -1.284644413 2.3899360645 0 3.0151987899 -0.1089992717 1.425707829 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:-.8499,-1.2613,-.42;-.5178,-.3553,-1.4726;-.0905,-2.4534,-.6051;-.3902,-.6807,.8236;-2.2594,-1.473,-.4331;-2.5407,-2.0748,.2659;-3.203,.1326,-.3195;2.026,1.0044,-.1587;1.8173,-2.3255,-.6485;-.2339,3.1353,.9226;.5604,2.5684,.8771;2.269,.3852,-1.8852;2.5354,-.5096,-1.5794;-.8748,2.5922,1.428;1.3178,.2885,-2.0392;1.7825,1.1065,.7873;1.0356,.4906,.8859;-3.5639,1.0369,-.2182;-2.9316,1.5914,-.7193;2.7628,-2.1386,-.7659;3.0636,-1.795,.1023;-1.403,2.3694,-1.5038;-1.0263,1.4828,-1.6153;-.9687,2.7097,-.6908;-2.0299,1.3054,2.1228;-2.6822,1.2849,1.39;-1.4481,.5601,1.9072;3.6122,-.8716,1.5808;3.286,-1.2846,2.3899;3.0152,-.109,1.4257; 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/ CONF23 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 1074.2829173035 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) -0.0337797328 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.427957 0.000000 1.425541 2.310264 0.000000 1.447402 2.322572 2.296420 0.000000 1.425363 2.315825 2.386480 2.387649 0.000000 1.997735 3.173508 2.627878 2.622795 0.964309 0.000000 2.736811 2.962759 4.056732 3.143244 1.865776 2.377792 0.000000 3.670563 3.169520 4.078682 3.105293 4.957614 5.524213 5.303657 0.000000 2.880764 3.164403 1.912564 3.121759 4.170492 4.459973 5.599468 3.372190 0.000000 4.638175 4.242842 5.795593 3.820522 5.213146 5.735634 4.401642 3.289028 6.041239 0.000000 4.282333 3.902731 5.276317 3.385738 5.099092 5.616890 4.639850 2.380580 5.278012 0.976976 0.000000 3.819144 2.912878 3.906929 3.942766 5.105728 5.814859 5.697208 1.850196 3.013594 4.659595 3.913586 0.000000 3.656455 3.058946 3.409237 3.789814 5.023192 5.623325 5.910079 2.137754 2.163242 5.216803 4.405598 0.982508 0.000000 4.273786 4.150663 5.496087 3.363333 4.680410 5.089806 3.811004 3.667908 5.978517 0.980336 1.537462 5.072619 5.504080 0.000000 3.118133 2.026049 3.399710 3.471633 4.298708 5.078059 4.839350 2.133171 3.002748 4.391475 3.778470 0.968438 1.526754 4.704894 0.000000 3.740830 3.540483 4.256751 2.813533 4.947735 5.392799 5.198909 0.982240 3.720375 2.863663 1.907552 2.810619 2.963114 3.111096 2.979017 0.000000 2.886191 2.948036 3.486969 1.846318 4.056200 4.444745 4.421187 1.528483 3.300943 2.933821 2.131391 3.035099 3.054143 2.891327 2.945681 0.973042 0.000000 3.562093 3.576421 4.939356 3.756071 2.836793 3.311166 0.978920 5.590402 6.359938 4.098011 4.533812 6.101406 6.437916 3.515713 5.263824 5.440615 4.761628 0.000000 3.544081 3.191103 4.944202 3.741814 3.150183 3.816244 1.536671 5.023608 6.156173 3.515240 3.961953 5.464442 5.919599 3.137310 4.636470 4.972663 4.418880 0.978988 0.000000 3.733734 3.800205 2.875061 3.820074 5.077033 5.403292 6.399062 3.284785 0.970877 6.296466 5.450276 2.804744 1.834949 6.358069 3.098389 3.728784 3.553103 7.100074 6.807352 0.000000 3.984145 4.168861 3.298823 3.700088 5.359579 5.613679 6.569937 2.996914 1.548673 5.987905 5.089759 3.055402 2.181616 6.042835 3.460506 3.244862 3.154552 7.214357 6.934307 0.980985 0.000000 3.829205 2.865064 5.078423 3.968085 4.079693 4.917027 3.105784 3.928186 5.757091 2.800128 3.092453 4.191175 4.879092 2.987275 3.466945 4.122080 3.897061 2.845739 1.886124 6.182250 6.314479 0.000000 2.998347 1.912491 4.170186 3.321677 3.413892 4.299828 2.870501 3.415779 4.850192 3.130437 3.147762 3.483816 4.081333 3.242687 2.664822 3.715351 3.389983 2.930886 2.108175 5.309762 5.515634 0.969718 0.000000 3.981978 3.195043 5.237969 3.758020 4.384812 5.126117 3.430864 3.487093 5.754710 1.823277 2.194715 4.160845 4.840711 2.124121 3.592865 3.510628 3.380449 3.123542 2.259219 6.118448 6.097634 0.982458 1.537229 0.000000 3.800831 4.239225 5.033052 2.884632 3.782147 3.890299 2.952413 4.663332 5.971948 2.831020 3.139524 5.949101 6.151624 1.863598 5.437266 4.044409 3.404517 2.811735 2.995428 6.570757 6.295892 3.831159 3.874549 3.318850 0.000000 3.621623 3.945709 4.967093 3.072015 3.332840 3.545494 2.126337 4.964306 6.118422 3.104261 3.524873 6.004201 6.265799 2.230952 5.362079 4.508667 3.834893 1.850727 2.145961 6.783421 6.645099 3.344629 3.436922 3.048862 0.981325 0.000000 3.015212 3.623036 4.151681 1.957831 3.204474 3.290917 2.867190 4.066394 5.051865 3.012572 3.021364 5.313249 5.400868 2.165149 4.826876 3.462603 2.686398 3.036681 3.187904 5.670976 5.399987 3.861465 3.665713 3.405934 0.969716 1.521732 0.000000 4.905717 5.162027 4.581557 4.077898 6.236492 6.405879 7.146111 3.010203 3.210216 5.592973 4.652096 3.923970 3.358206 5.670465 4.440147 2.808941 2.996261 7.640417 7.360541 2.798920 1.827486 6.720946 6.105294 6.242664 6.071727 6.656247 5.269079 0.000000 5.000281 5.500147 4.662349 4.041431 6.225551 6.251975 7.173401 3.650068 3.531664 5.837752 4.956150 4.701067 4.113344 5.767818 5.095698 3.247513 3.237022 7.688585 7.523120 3.310920 2.354373 7.106352 6.503644 6.599147 5.919329 6.574322 5.103770 0.965204 0.000000 4.435525 4.576295 4.389308 3.505182 5.756510 6.006475 6.462994 2.174515 3.263459 4.619045 3.673589 3.429790 3.069412 4.735863 3.878776 1.845105 2.137717 6.877547 6.546465 2.997673 2.143916 5.851904 5.302416 5.319428 5.285751 5.865491 4.538819 0.980828 1.544421 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:-.1597,1.5868,-.1916;-.2295,1.0575,1.1329;1.0466,2.3378,-.3058;-.0277,.4724,-1.1057;-1.3363,2.3535,-.4351;-1.3446,2.7302,-1.3227;-2.8864,1.3568,-.1436;1.4385,-1.5998,.6829;2.7095,1.4545,.0293;-1.5481,-2.8313,.065;-.5854,-2.6687,.0283;1.9673,-.575,2.1298;2.5888,-.0414,1.5873;-1.9009,-2.2868,-.6699;1.1567,-.0453,2.1163;1.1524,-1.9164,-.2018;.7453,-1.1242,-.5936;-3.6068,.7116,.0082;-3.2666,.1596,.7417;3.4823,.9467,.3254;3.5832,.2289,-.3356;-2.21,-.8523,1.9321;-1.4829,-.2249,1.7977;-1.9863,-1.6032,1.3394;-2.398,-.9711,-1.8926;-2.9589,-.4264,-1.2996;-1.5452,-.511,-1.8563;3.6406,-1.2926,-1.3463;3.5073,-1.0944,-2.2815;2.7753,-1.6309,-1.0318; 0.5953050 0.3740567 0.3162967 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= 1.78D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59480149235 -1012.59480149 1 1.009319504924e+03 -4.563869494619e+03 1.467696743230e+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. PT3940.600S Tue Aug 1 19:46:10 2023 -24.64998 -24.64912 -24.64423 -19.12422 -19.12421 -19.11877 -19.11729 -19.11664 -19.11486 -19.11476 -19.11307 -19.11182 -6.85667 -1.20082 -1.15977 -1.15504 -1.02390 -1.01643 -1.01010 -1.00846 -1.00543 -1.00402 -0.99782 -0.99474 -0.98797 -0.58038 -0.54066 -0.53481 -0.53065 -0.52830 -0.52358 -0.52119 -0.52025 -0.51749 -0.51446 -0.49847 -0.49376 -0.43951 -0.43320 -0.42407 -0.41500 -0.41087 -0.40749 -0.40339 -0.40183 -0.39737 -0.39208 -0.39075 -0.38542 -0.38220 -0.37275 -0.35685 -0.32567 -0.32154 -0.31971 -0.31862 -0.31832 -0.31572 -0.31417 -0.31336 -0.30869 -0.00399 0.02089 0.02765 0.03181 0.06834 0.07479 0.07924 0.08474 0.08872 0.11189 0.11715 0.12444 0.12759 0.13188 0.13620 0.14233 0.14634 0.15335 0.16130 0.16868 0.17159 0.17368 0.17818 0.18218 0.18458 0.19393 0.19789 0.20375 0.21090 0.21716 0.22155 0.22394 0.23220 0.23579 0.23822 0.24252 0.24619 0.25143 0.25511 0.25737 0.26184 0.26360 0.26630 0.27146 0.27522 0.27596 0.28075 0.28997 0.29453 0.30081 0.30692 0.31355 0.32616 0.32815 0.34383 0.34852 0.36450 0.38233 0.39399 0.41037 0.43487 0.44161 0.45091 0.46446 0.47585 0.48517 0.48952 0.49557 0.50199 0.51058 0.51258 0.51662 0.53204 0.53659 0.54471 0.55323 0.56172 0.56732 0.57329 0.58217 0.59212 0.60193 0.60491 0.61885 0.63218 0.64377 0.64926 0.66935 0.67771 0.67957 0.69055 0.70004 0.71435 0.77694 0.94534 0.96143 0.96346 0.97389 0.98133 0.98382 0.98834 1.00118 1.00954 1.02011 1.02441 1.03616 1.04442 1.05061 1.05516 1.06082 1.07023 1.07058 1.07611 1.08145 1.08444 1.09492 1.10813 1.11611 1.12865 1.13591 1.14463 1.16659 1.17570 1.23377 1.24525 1.25714 1.26414 1.27034 1.28157 1.29995 1.31137 1.32102 1.33612 1.34358 1.35146 1.35764 1.37378 1.37749 1.37975 1.38308 1.39465 1.40650 1.41854 1.43289 1.43752 1.43824 1.44850 1.45943 1.47059 1.47584 1.48369 1.49669 1.50406 1.51513 1.52286 1.53303 1.53978 1.54827 1.56441 1.57507 1.58396 1.60626 1.61299 1.63542 1.64535 1.65905 1.68652 1.69279 1.69879 1.71023 1.73883 1.75142 1.76346 1.77154 1.78610 1.81096 1.82259 1.83885 2.02487 2.03568 2.05813 2.08141 2.10149 2.15636 2.17305 2.20520 2.21984 2.23780 2.26053 2.27671 2.28712 2.30289 2.31373 2.35672 2.36561 2.38223 2.39300 2.41701 2.43398 2.46622 2.48154 2.59950 2.63955 2.65537 2.66248 2.69399 2.70198 2.71584 2.72028 2.72357 2.73488 2.74496 2.75181 2.77022 2.77575 2.78580 2.80974 2.81178 3.07981 3.08582 3.09500 3.09584 3.12177 3.12704 3.12881 3.13387 3.14341 3.14690 3.15135 3.15434 3.16125 3.16476 3.17157 3.18246 3.21263 3.21676 3.24250 3.30599 3.32911 3.33507 3.34853 3.35246 3.37710 3.38586 3.39565 3.52764 3.66935 3.68540 3.71391 3.72900 3.74441 3.75392 3.78351 3.79505 3.80362 3.81537 3.82649 3.83793 3.84210 3.84999 3.86427 3.87964 3.91571 3.91905 3.92765 3.92976 3.93415 3.94374 3.94675 3.95638 3.96631 3.97501 4.09792 4.19909 4.22621 4.35367 4.64487 4.67331 5.01820 5.02877 5.03970 5.04521 5.05606 5.06670 5.07671 5.08569 5.19645 5.29591 5.34127 5.35297 5.40278 5.42142 5.42981 5.44876 5.46611 5.49559 5.57279 5.66028 5.68444 5.69720 5.70511 5.71979 5.72476 5.73227 5.76458 6.31851 6.37673 6.40842 6.46423 6.51088 6.53903 6.60360 6.64924 6.66823 14.54988 49.87863 49.90319 49.90912 49.92012 49.92779 49.93264 49.94211 49.96107 49.97310 66.84738 66.85045 66.85532 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 1.007612 -0.480642 -0.463503 -0.477576 -0.761184 0.324195 0.399706 0.399834 0.320428 -0.796810 0.398724 -0.731868 0.385033 0.388644 0.327831 -0.777845 0.341178 -0.794329 0.382629 -0.747369 0.413263 -0.743918 0.314583 0.407315 -0.711665 0.377168 0.313589 -0.729622 0.317535 0.397064 -1.00000 2.7595 2.7592 -5.7708 6.9663 -144.9913 -112.6358 -95.9050 -7.7047 -7.9861 -2.5484 -27.1473 5.2082 21.9391 -7.7047 -7.9861 -2.5484 6.7747 53.2733 -47.8621 6.3599 9.3964 -33.5326 33.2575 28.1614 -15.7632 9.8301 -3517.5651 -1530.2291 -848.8409 55.0210 -75.6298 -85.7158 -46.4629 -110.7989 26.3316 -796.1300 -627.6696 -336.7698 -30.4077 26.6735 -52.0734 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES12 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/CONF23 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5948015 RMSD=1.368e-09 Dipole=0.2263465,-2.1227809,1.7188276 Quadrupole=-12.3384974,-0.8175274,13.1560247,12.3160563,5.0987171,-8.6711028 PG=C01 [X(B1F3H17O9)] 0 -0.8499375305 -1.2613218407 -0.4200310191 0 -0.5177757002 -0.355272066 -1.4725535403 0 -0.0904935264 -2.4534429585 -0.6051259899 0 -0.3902181281 -0.6807172348 0.823563949 0 -2.2594413593 -1.4729522742 -0.4331125514 0 -2.5407326565 -2.0747536571 0.2658885843 0 -3.2030022788 0.1326364797 -0.3195383334 0 2.0260469408 1.0043942798 -0.1587314169 0 1.8172939929 -2.3255042996 -0.6484900558 0 -0.2339350577 3.1353211777 0.9226289779 0 0.5604158035 2.5683816798 0.8771396351 0 2.2690120872 0.3852415573 -1.8852427744 0 2.5354040154 -0.5096375786 -1.5793840144 0 -0.8747878941 2.5921856767 1.4279704547 0 1.317804296 0.288468806 -2.0392269557 0 1.7824905978 1.1064571849 0.7873445099 0 1.0355805207 0.4906499048 0.8859238087 0 -3.5639444942 1.0369227309 -0.2181856779 0 -2.9315612369 1.5913597432 -0.7192937842 0 2.7627531574 -2.1386073143 -0.765868809 0 3.063587382 -1.7950418477 0.1023433388 0 -1.4029621772 2.3694408335 -1.5037916896 0 -1.0263488068 1.4828260327 -1.6152790438 0 -0.9687422632 2.7096618873 -0.6908178301 0 -2.0298737957 1.3053590312 2.1228449936 0 -2.6821583019 1.2848541296 1.3899721956 0 -1.4481346249 0.5600805287 1.9072326153 0 3.6121995272 -0.8715906197 1.5808447426 0 3.2860452736 -1.284644413 2.3899360645 0 3.0151987899 -0.1089992717 1.425707829 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:-.8499,-1.2613,-.42;-.5178,-.3553,-1.4726;-.0905,-2.4534,-.6051;-.3902,-.6807,.8236;-2.2594,-1.473,-.4331;-2.5407,-2.0748,.2659;-3.203,.1326,-.3195;2.026,1.0044,-.1587;1.8173,-2.3255,-.6485;-.2339,3.1353,.9226;.5604,2.5684,.8771;2.269,.3852,-1.8852;2.5354,-.5096,-1.5794;-.8748,2.5922,1.428;1.3178,.2885,-2.0392;1.7825,1.1065,.7873;1.0356,.4906,.8859;-3.5639,1.0369,-.2182;-2.9316,1.5914,-.7193;2.7628,-2.1386,-.7659;3.0636,-1.795,.1023;-1.403,2.3694,-1.5038;-1.0263,1.4828,-1.6153;-.9687,2.7097,-.6908;-2.0299,1.3054,2.1228;-2.6822,1.2849,1.39;-1.4481,.5601,1.9072;3.6122,-.8716,1.5808;3.286,-1.2846,2.3899;3.0152,-.109,1.4257; 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/ CONF23 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 1074.2829173035 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) -0.0337797328 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.427957 0.000000 1.425541 2.310264 0.000000 1.447402 2.322572 2.296420 0.000000 1.425363 2.315825 2.386480 2.387649 0.000000 1.997735 3.173508 2.627878 2.622795 0.964309 0.000000 2.736811 2.962759 4.056732 3.143244 1.865776 2.377792 0.000000 3.670563 3.169520 4.078682 3.105293 4.957614 5.524213 5.303657 0.000000 2.880764 3.164403 1.912564 3.121759 4.170492 4.459973 5.599468 3.372190 0.000000 4.638175 4.242842 5.795593 3.820522 5.213146 5.735634 4.401642 3.289028 6.041239 0.000000 4.282333 3.902731 5.276317 3.385738 5.099092 5.616890 4.639850 2.380580 5.278012 0.976976 0.000000 3.819144 2.912878 3.906929 3.942766 5.105728 5.814859 5.697208 1.850196 3.013594 4.659595 3.913586 0.000000 3.656455 3.058946 3.409237 3.789814 5.023192 5.623325 5.910079 2.137754 2.163242 5.216803 4.405598 0.982508 0.000000 4.273786 4.150663 5.496087 3.363333 4.680410 5.089806 3.811004 3.667908 5.978517 0.980336 1.537462 5.072619 5.504080 0.000000 3.118133 2.026049 3.399710 3.471633 4.298708 5.078059 4.839350 2.133171 3.002748 4.391475 3.778470 0.968438 1.526754 4.704894 0.000000 3.740830 3.540483 4.256751 2.813533 4.947735 5.392799 5.198909 0.982240 3.720375 2.863663 1.907552 2.810619 2.963114 3.111096 2.979017 0.000000 2.886191 2.948036 3.486969 1.846318 4.056200 4.444745 4.421187 1.528483 3.300943 2.933821 2.131391 3.035099 3.054143 2.891327 2.945681 0.973042 0.000000 3.562093 3.576421 4.939356 3.756071 2.836793 3.311166 0.978920 5.590402 6.359938 4.098011 4.533812 6.101406 6.437916 3.515713 5.263824 5.440615 4.761628 0.000000 3.544081 3.191103 4.944202 3.741814 3.150183 3.816244 1.536671 5.023608 6.156173 3.515240 3.961953 5.464442 5.919599 3.137310 4.636470 4.972663 4.418880 0.978988 0.000000 3.733734 3.800205 2.875061 3.820074 5.077033 5.403292 6.399062 3.284785 0.970877 6.296466 5.450276 2.804744 1.834949 6.358069 3.098389 3.728784 3.553103 7.100074 6.807352 0.000000 3.984145 4.168861 3.298823 3.700088 5.359579 5.613679 6.569937 2.996914 1.548673 5.987905 5.089759 3.055402 2.181616 6.042835 3.460506 3.244862 3.154552 7.214357 6.934307 0.980985 0.000000 3.829205 2.865064 5.078423 3.968085 4.079693 4.917027 3.105784 3.928186 5.757091 2.800128 3.092453 4.191175 4.879092 2.987275 3.466945 4.122080 3.897061 2.845739 1.886124 6.182250 6.314479 0.000000 2.998347 1.912491 4.170186 3.321677 3.413892 4.299828 2.870501 3.415779 4.850192 3.130437 3.147762 3.483816 4.081333 3.242687 2.664822 3.715351 3.389983 2.930886 2.108175 5.309762 5.515634 0.969718 0.000000 3.981978 3.195043 5.237969 3.758020 4.384812 5.126117 3.430864 3.487093 5.754710 1.823277 2.194715 4.160845 4.840711 2.124121 3.592865 3.510628 3.380449 3.123542 2.259219 6.118448 6.097634 0.982458 1.537229 0.000000 3.800831 4.239225 5.033052 2.884632 3.782147 3.890299 2.952413 4.663332 5.971948 2.831020 3.139524 5.949101 6.151624 1.863598 5.437266 4.044409 3.404517 2.811735 2.995428 6.570757 6.295892 3.831159 3.874549 3.318850 0.000000 3.621623 3.945709 4.967093 3.072015 3.332840 3.545494 2.126337 4.964306 6.118422 3.104261 3.524873 6.004201 6.265799 2.230952 5.362079 4.508667 3.834893 1.850727 2.145961 6.783421 6.645099 3.344629 3.436922 3.048862 0.981325 0.000000 3.015212 3.623036 4.151681 1.957831 3.204474 3.290917 2.867190 4.066394 5.051865 3.012572 3.021364 5.313249 5.400868 2.165149 4.826876 3.462603 2.686398 3.036681 3.187904 5.670976 5.399987 3.861465 3.665713 3.405934 0.969716 1.521732 0.000000 4.905717 5.162027 4.581557 4.077898 6.236492 6.405879 7.146111 3.010203 3.210216 5.592973 4.652096 3.923970 3.358206 5.670465 4.440147 2.808941 2.996261 7.640417 7.360541 2.798920 1.827486 6.720946 6.105294 6.242664 6.071727 6.656247 5.269079 0.000000 5.000281 5.500147 4.662349 4.041431 6.225551 6.251975 7.173401 3.650068 3.531664 5.837752 4.956150 4.701067 4.113344 5.767818 5.095698 3.247513 3.237022 7.688585 7.523120 3.310920 2.354373 7.106352 6.503644 6.599147 5.919329 6.574322 5.103770 0.965204 0.000000 4.435525 4.576295 4.389308 3.505182 5.756510 6.006475 6.462994 2.174515 3.263459 4.619045 3.673589 3.429790 3.069412 4.735863 3.878776 1.845105 2.137717 6.877547 6.546465 2.997673 2.143916 5.851904 5.302416 5.319428 5.285751 5.865491 4.538819 0.980828 1.544421 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:-.1597,1.5868,-.1916;-.2295,1.0575,1.1329;1.0466,2.3378,-.3058;-.0277,.4724,-1.1057;-1.3363,2.3535,-.4351;-1.3446,2.7302,-1.3227;-2.8864,1.3568,-.1436;1.4385,-1.5998,.6829;2.7095,1.4545,.0293;-1.5481,-2.8313,.065;-.5854,-2.6687,.0283;1.9673,-.575,2.1298;2.5888,-.0414,1.5873;-1.9009,-2.2868,-.6699;1.1567,-.0453,2.1163;1.1524,-1.9164,-.2018;.7453,-1.1242,-.5936;-3.6068,.7116,.0082;-3.2666,.1596,.7417;3.4823,.9467,.3254;3.5832,.2289,-.3356;-2.21,-.8523,1.9321;-1.4829,-.2249,1.7977;-1.9863,-1.6032,1.3394;-2.398,-.9711,-1.8926;-2.9589,-.4264,-1.2996;-1.5452,-.511,-1.8563;3.6406,-1.2926,-1.3463;3.5073,-1.0944,-2.2815;2.7753,-1.6309,-1.0318; 0.5953050 0.3740567 0.3162967 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 660 RedAO= T EigKep= 4.91D-05 NBF= 660 NBsUse= 660 1.00D-06 EigRej= -1.00D+00 NBFU= 660 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 731 731 731 731 731 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.60128312625 -1012.64057910362 -0.039295977372 -1012.64076991977 -0.000190816151 -1012.64092378867 -0.000153868898 -1012.64093442126 -0.000010632587 -1012.64093538902 -0.000000967766 -1012.64093540856 -0.000000019540 -1012.64093541481 -0.000000006244 -1012.64093541498 -0.000000000175 -1012.64093541 9 1.009183164539e+03 -4.564416804168e+03 1.468334259242e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414475332 LenY= 1413929950 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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5.29291 5.29815 5.31611 5.32016 5.33552 5.34242 5.34736 5.35915 5.36688 5.37439 5.38452 5.39677 5.40558 5.40809 5.41849 5.42464 5.43814 5.44717 5.45318 5.46529 5.47740 5.48031 5.53452 5.56072 5.58745 5.59402 5.60330 5.60821 5.60952 5.61887 5.62220 5.63034 5.63177 5.63845 5.64812 5.65963 5.68260 5.70357 5.70539 5.71767 5.72356 5.75010 5.80765 5.82285 5.82877 5.83497 5.84795 5.86305 5.89945 5.91354 5.91844 5.92930 6.01222 6.15145 6.45624 6.50955 6.51713 6.53477 6.58737 6.64881 6.65169 6.65520 6.66555 6.68485 6.68704 6.72095 6.74076 6.75513 6.80038 6.85950 6.88180 6.92866 6.94901 6.95947 6.97490 6.98321 6.99693 7.00250 7.01443 7.02300 7.03096 7.05933 7.06714 7.07716 7.08600 7.10305 7.10889 7.11198 7.12088 7.14218 7.15299 7.15746 7.22508 7.30077 7.36541 7.39896 7.46304 7.48320 7.66245 8.06144 8.07239 14.36052 14.36887 14.37542 14.37677 14.37903 14.38125 14.38358 14.38600 14.38706 14.39047 14.39335 14.39520 14.39793 14.40435 14.40942 14.42778 14.43625 14.44210 14.45434 14.45987 14.46385 14.46680 14.47008 14.48111 14.48549 14.50100 14.55124 14.67170 14.67603 14.69735 14.70454 14.71048 14.71395 14.71530 14.71888 14.79024 14.98781 15.07211 15.08578 15.08815 15.09178 15.09529 15.09557 15.10048 15.10303 16.03555 19.35523 19.36965 19.37047 19.37734 19.40219 19.41428 19.42118 19.46011 19.52469 19.54042 19.55802 19.58850 19.59261 19.64338 19.66116 50.01255 50.04570 50.04931 50.05684 50.06096 50.06788 50.07509 50.08136 50.18623 66.99148 67.07214 67.07553 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 1.279424 -0.542479 -0.502671 -0.432470 -0.962476 0.290017 0.434547 0.385195 0.339063 -0.807803 0.392656 -0.779939 0.412617 0.397926 0.350060 -0.781066 0.372069 -0.827624 0.387005 -0.784510 0.437480 -0.809947 0.370871 0.424976 -0.727275 0.389232 0.314840 -0.742692 0.287262 0.435712 -1.00000 2.7326 2.4453 -5.5060 6.6153 -141.6671 -111.1770 -94.8539 -7.4122 -7.5623 -2.6373 -25.7678 4.7223 21.0454 -7.4122 -7.5623 -2.6373 7.9811 49.5518 -46.0330 6.0669 7.2315 -31.6981 31.8371 26.6955 -14.7135 9.6008 -3438.5783 -1512.7009 -838.6577 52.7898 -71.0776 -80.1780 -47.2734 -107.6465 24.3007 -784.7005 -618.0476 -334.6450 -29.2565 27.0564 -49.6078 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES12 LAMSABHI 01-Aug-2023 0 Single Point acidity/ CONF23water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.6409354 RMSD=4.928e-09 Dipole=0.2818364,-1.9805701,1.664876 Quadrupole=-11.6608451,-0.8432424,12.5040876,11.7255885,4.7510419,-8.4455175 PG=C01 [X(B1F3H17O9)] 0 -0.8499375305 -1.2613218407 -0.4200310191 0 -0.5177757002 -0.355272066 -1.4725535403 0 -0.0904935264 -2.4534429585 -0.6051259899 0 -0.3902181281 -0.6807172348 0.823563949 0 -2.2594413593 -1.4729522742 -0.4331125514 0 -2.5407326565 -2.0747536571 0.2658885843 0 -3.2030022788 0.1326364797 -0.3195383334 0 2.0260469408 1.0043942798 -0.1587314169 0 1.8172939929 -2.3255042996 -0.6484900558 0 -0.2339350577 3.1353211777 0.9226289779 0 0.5604158035 2.5683816798 0.8771396351 0 2.2690120872 0.3852415573 -1.8852427744 0 2.5354040154 -0.5096375786 -1.5793840144 0 -0.8747878941 2.5921856767 1.4279704547 0 1.317804296 0.288468806 -2.0392269557 0 1.7824905978 1.1064571849 0.7873445099 0 1.0355805207 0.4906499048 0.8859238087 0 -3.5639444942 1.0369227309 -0.2181856779 0 -2.9315612369 1.5913597432 -0.7192937842 0 2.7627531574 -2.1386073143 -0.765868809 0 3.063587382 -1.7950418477 0.1023433388 0 -1.4029621772 2.3694408335 -1.5037916896 0 -1.0263488068 1.4828260327 -1.6152790438 0 -0.9687422632 2.7096618873 -0.6908178301 0 -2.0298737957 1.3053590312 2.1228449936 0 -2.6821583019 1.2848541296 1.3899721956 0 -1.4481346249 0.5600805287 1.9072326153 0 3.6121995272 -0.8715906197 1.5808447426 0 3.2860452736 -1.284644413 2.3899360645 0 3.0151987899 -0.1089992717 1.425707829