Gaussian 16 GINC-CIBELES2-214 LAMSABHI Optimization 8h2O-BF3/ CONF183 water EM64L-G16RevC.01 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 56 56 360 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(BF3H16O8)] C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 195.8014096 0 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3983,-.5534,.9608;2.3454,-1.5386,1.1837;.8611,-.1097,2.1631;1.9771,.531,.2796;.3435,-1.135,.0748;-.0859,-2.0225,.3921;-.4577,-.5239,-.2198;.9169,2.4503,-.0316;-.437,2.4534,-1.9463;-1.6553,.1797,-.6218;-1.8125,.8218,.114;-.8831,-3.2158,.781;-1.7685,-2.9641,.4151;-1.3957,.7363,-1.4038;-.5917,-3.9632,.247;.252,3.1388,-.1486;.7018,3.9591,.0784;-.7272,1.7677,-2.5661;.0952,1.2695,-2.7544;-1.7896,2.0121,1.363;-1.3358,1.549,2.075;-1.0852,2.5364,.9341;1.6282,.3319,-2.8405;1.921,.4497,-1.93;1.3283,-.5827,-2.8676;-3.144,-2.2381,-.2977;-3.7611,-2.0631,.4201;-2.7615,-1.3674,-.505; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084120/Gau-18006.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084120/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CONF18 #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 8h2O-BF3/ CONF183 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 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 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 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 (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 1 1 1 1 5 5 6 7 8 9 10 10 11 12 12 13 14 16 16 18 19 20 20 23 23 26 26 2 3 4 5 6 7 12 10 16 18 11 14 20 13 15 26 18 17 22 19 23 21 22 24 25 27 28 1.3846 1.3895 1.4054 1.4954 1.0357 1.0498 1.4869 1.446 0.9642 0.9688 0.9892 0.9943 1.7254 0.9905 0.9637 1.7108 1.6916 0.9627 1.823 0.9798 1.799 0.9629 0.9773 0.9636 0.9629 0.9626 0.9734 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 17 9 9 14 11 11 21 19 19 24 13 13 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 17 22 22 14 19 19 21 22 22 24 25 25 27 28 28 110.634 110.2042 107.5263 109.4044 111.3511 107.6631 116.3752 118.5687 105.5718 103.9246 105.9487 105.2544 100.2897 108.3806 105.2272 104.9307 101.4047 118.9603 96.3328 103.3796 98.8423 102.1093 93.5523 104.0564 98.629 103.3587 103.736 106.3717 98.7657 104.3669 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 5 5 10 12 10 18 16 5 5 10 12 10 18 16 6 7 11 13 14 19 22 6 7 11 13 14 19 22 12 10 20 26 18 23 20 12 10 20 26 18 23 20 28 8 1 7 4 3 1 28 8 1 7 4 3 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 171.9528 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 186.5796 172.2595 168.6299 170.7212 171.7268 170.323 180.3877 180.8317 173.2578 179.8718 183.7228 181.0485 191.3332 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 11 11 7 7 14 14 6 6 15 15 8 8 17 17 9 9 14 14 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 16 16 16 16 18 18 18 18 5 5 5 5 5 5 10 10 10 10 12 12 12 12 18 18 18 18 20 20 20 20 26 26 26 26 20 20 20 20 23 23 23 23 6 7 6 7 6 7 11 14 11 14 13 15 13 15 9 19 9 19 21 22 21 22 27 28 27 28 11 21 11 21 24 25 24 25 53.4132 -178.9119 -67.9349 59.7401 172.1417 -60.1834 -28.8088 83.1252 102.7667 -145.2993 143.3196 -107.6944 11.0752 120.0612 -84.5061 19.466 22.7184 126.6904 -26.9821 77.4164 -135.7397 -31.3412 -113.3156 -6.6151 136.1672 -117.1323 -67.2751 33.7189 178.0111 -80.9949 35.2481 140.8751 -62.1185 43.5086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 372 A 360 A 560 372 932.6864308178 28 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= 360 RedAO= T EigKep= 1.31D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 43 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00204 0.00218 0.00271 0.00341 0.00421 0.00530 0.00642 0.00716 0.00966 0.01252 0.01606 0.01764 0.01907 0.02087 0.02331 0.02460 0.02875 0.02986 0.03277 0.03704 0.03759 0.05194 0.05297 0.05536 0.05688 0.05973 0.06294 0.06600 0.06728 0.07098 0.07422 0.07470 0.07822 0.07986 0.08265 0.08800 0.10115 0.10578 0.11145 0.11703 0.12001 0.12921 0.13610 0.14627 0.14856 0.15537 0.16002 0.16430 0.17389 0.20130 0.22626 0.24612 0.27549 0.29975 0.34347 0.39743 0.40314 0.42261 0.46286 0.46897 0.48588 0.49709 0.50020 0.51681 0.52541 0.52849 0.54549 0.54770 0.54840 0.54913 0.54919 0.55261 0.55766 0.57517 0.78743 0.97495 1.36876 1.90828 -6.99858523e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 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 2.62710 2.66064 2.68688 2.81725 1.93906 1.95318 2.90071 2.85836 1.83480 1.84581 1.86323 1.86965 3.40224 1.86818 1.82547 3.31670 3.32909 1.82456 3.52430 1.85225 3.49082 1.83229 1.84855 1.83363 1.82496 1.82423 1.84900 1.93008 1.93177 1.89575 1.90422 1.93702 1.86409 2.02778 2.01057 1.85730 1.76168 1.84584 1.83214 1.73218 1.94454 1.85003 1.84452 1.68933 2.15287 1.64194 1.80106 1.70637 1.65639 1.63093 1.80184 1.69901 1.89154 1.82228 1.97280 1.75781 1.83638 2.96999 3.19763 2.90165 2.90243 2.93412 2.93725 2.84959 3.13695 3.20071 3.04604 3.15692 3.21418 3.19486 3.29007 0.96178 -3.13264 -1.16359 1.02517 3.04588 -1.04854 -0.51064 1.40171 1.73690 -2.63394 2.44953 -1.91559 0.21843 2.13649 -1.43419 0.36896 0.36892 2.17206 -0.26644 1.53573 -2.13122 -0.32905 -2.11562 -0.19950 2.19171 -2.17536 -1.37624 0.26977 2.95362 -1.68357 0.66003 2.51898 -0.98994 0.86901 -0.00002 -0.00004 0.00002 -0.00002 -0.00002 0.00002 -0.00000 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00003 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00002 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00004 -0.00001 0.00001 0.00006 -0.00006 0.00000 0.00002 0.00003 -0.00002 -0.00036 0.00001 0.00000 -0.00007 0.00023 0.00000 0.00020 0.00002 -0.00014 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00002 -0.00000 -0.00000 -0.00001 -0.00002 0.00004 -0.00002 -0.00002 0.00008 -0.00001 -0.00001 0.00004 -0.00001 0.00001 -0.00000 0.00012 0.00051 -0.00009 -0.00002 0.00007 -0.00005 0.00012 0.00000 0.00001 0.00007 0.00002 -0.00006 -0.00009 -0.00000 -0.00004 -0.00001 0.00008 0.00003 -0.00014 0.00000 -0.00010 0.00002 0.00003 0.00003 -0.00004 -0.00000 0.00013 0.00004 -0.00016 -0.00018 -0.00016 -0.00018 -0.00014 -0.00016 0.00017 0.00019 0.00017 0.00019 -0.00017 -0.00014 -0.00012 -0.00009 -0.00000 -0.00004 0.00006 0.00003 -0.00011 -0.00011 -0.00014 -0.00014 0.00010 0.00004 0.00009 0.00003 0.00007 0.00003 -0.00021 -0.00025 -0.00001 0.00004 0.00007 0.00011 -0.00005 -0.00009 0.00005 0.00000 -0.00005 0.00003 0.00003 -0.00009 -0.00001 -0.00004 0.00002 -0.00004 -0.00017 -0.00003 -0.00001 0.00017 0.00030 -0.00001 0.00004 -0.00003 0.00011 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00004 -0.00005 0.00001 -0.00000 0.00002 -0.00001 0.00009 -0.00007 0.00004 0.00022 0.00021 -0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00009 0.00002 0.00016 0.00006 0.00009 -0.00007 -0.00002 -0.00005 -0.00001 -0.00008 -0.00008 -0.00011 0.00002 -0.00003 -0.00008 -0.00009 -0.00023 0.00003 -0.00013 -0.00014 0.00003 -0.00014 -0.00016 0.00005 0.00015 0.00016 -0.00037 -0.00004 -0.00003 0.00004 -0.00010 -0.00003 -0.00009 -0.00002 -0.00024 -0.00010 -0.00008 0.00007 0.00003 0.00000 0.00001 -0.00002 0.00007 0.00014 0.00032 0.00039 0.00013 0.00007 -0.00012 -0.00018 0.00011 0.00005 0.00007 0.00001 0.00007 -0.00000 0.00001 -0.00005 -0.00039 -0.00052 -0.00055 -0.00068 -0.00005 -0.00008 0.00004 0.00004 -0.00006 0.00004 0.00009 -0.00016 -0.00001 -0.00003 0.00005 -0.00006 -0.00053 -0.00002 -0.00001 0.00010 0.00053 -0.00001 0.00024 -0.00002 -0.00003 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00005 -0.00003 0.00001 -0.00001 0.00001 -0.00003 0.00013 -0.00010 0.00002 0.00030 0.00020 -0.00001 0.00004 0.00001 0.00001 -0.00003 0.00021 0.00053 0.00007 0.00004 0.00016 -0.00012 0.00011 -0.00005 -0.00000 -0.00001 -0.00006 -0.00017 -0.00007 -0.00003 -0.00012 -0.00010 -0.00015 0.00007 -0.00027 -0.00014 -0.00007 -0.00012 -0.00012 0.00008 0.00011 0.00016 -0.00024 -0.00000 -0.00019 -0.00014 -0.00026 -0.00021 -0.00023 -0.00018 -0.00008 0.00009 0.00009 0.00026 -0.00013 -0.00014 -0.00011 -0.00012 0.00007 0.00011 0.00038 0.00042 0.00002 -0.00004 -0.00026 -0.00032 0.00022 0.00009 0.00016 0.00004 0.00014 0.00003 -0.00019 -0.00030 -0.00039 -0.00049 -0.00048 -0.00057 2.62705 2.66056 2.68692 2.81729 1.93901 1.95322 2.90080 2.85821 1.83479 1.84579 1.86328 1.86959 3.40172 1.86816 1.82546 3.31679 3.32962 1.82455 3.52453 1.85224 3.49079 1.83230 1.84854 1.83363 1.82496 1.82423 1.84900 1.93013 1.93174 1.89576 1.90421 1.93702 1.86406 2.02791 2.01048 1.85732 1.76198 1.84605 1.83213 1.73222 1.94455 1.85003 1.84450 1.68954 2.15341 1.64202 1.80110 1.70653 1.65627 1.63103 1.80179 1.69901 1.89153 1.82222 1.97263 1.75774 1.83635 2.96987 3.19753 2.90150 2.90250 2.93384 2.93711 2.84952 3.13683 3.20059 3.04612 3.15703 3.21434 3.19461 3.29007 0.96159 -3.13278 -1.16385 1.02497 3.04565 -1.04872 -0.51072 1.40179 1.73699 -2.63368 2.44940 -1.91573 0.21831 2.13637 -1.43412 0.36907 0.36929 2.17248 -0.26642 1.53569 -2.13148 -0.32937 -2.11541 -0.19941 2.19187 -2.17532 -1.37609 0.26980 2.95343 -1.68387 0.65964 2.51849 -0.99041 0.86844 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000011 0.000925 0.000299 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.499427e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 1 5 5 6 7 8 9 10 10 11 12 12 13 14 16 16 18 19 20 20 23 23 26 26 2 3 4 5 6 7 12 10 16 18 11 14 20 13 15 26 18 17 22 19 23 21 22 24 25 27 28 1.3902 1.4079 1.4218 1.4908 1.0261 1.0336 1.535 1.5126 0.9709 0.9768 0.986 0.9894 1.8004 0.9886 0.966 1.7551 1.7617 0.9655 1.865 0.9802 1.8473 0.9696 0.9782 0.9703 0.9657 0.9653 0.9784 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 17 9 9 14 11 11 21 19 19 24 13 13 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 17 22 22 14 19 19 21 22 22 24 25 25 27 28 28 110.5855 110.6823 108.6188 109.1035 110.9829 106.8045 116.183 115.1974 106.4156 100.9366 105.7589 104.9739 99.2465 111.4138 105.9987 105.6835 96.7915 123.3506 94.0764 103.193 97.7678 94.9042 93.4451 103.2378 97.3462 108.3775 104.409 113.0332 100.7151 105.217 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 5 5 10 12 10 18 16 5 5 10 12 10 18 6 7 11 13 14 19 22 6 7 11 13 14 19 12 10 20 26 18 23 20 12 10 20 26 18 23 28 8 1 7 4 3 1 28 8 1 7 4 3 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 170.1677 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 183.2108 166.2523 166.297 168.1126 168.292 163.2694 179.7339 183.3873 174.5252 180.8783 184.1592 183.0519 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 11 11 7 7 14 14 6 6 15 15 8 8 17 17 9 9 14 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 16 16 16 16 18 18 18 5 5 5 5 5 5 10 10 10 10 12 12 12 12 18 18 18 18 20 20 20 20 26 26 26 26 20 20 20 20 23 23 23 6 7 6 7 6 7 11 14 11 14 13 15 13 15 9 19 9 19 21 22 21 22 27 28 27 28 11 21 11 21 24 25 24 55.1059 -179.4872 -66.6689 58.738 174.5163 -60.0768 -29.2577 80.3119 99.5169 -150.9134 140.3478 -109.7552 12.5149 122.4119 -82.1728 21.1399 21.1373 124.45 -15.2657 87.991 -122.11 -18.8533 -121.2162 -11.4304 125.5755 -124.6387 -78.8525 15.4564 169.2297 -96.4614 37.8171 144.3268 -56.7193 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0293432180 PCM SMD-Coulomb. 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2.300305 0.000000 1.421833 2.313118 2.305268 0.000000 1.490826 2.340648 2.389173 2.338764 0.000000 2.150683 2.625920 2.758394 3.277213 1.026109 0.000000 2.145430 3.273176 2.693718 2.634745 1.033577 1.649429 0.000000 3.015343 4.160816 3.171833 1.945098 3.621254 4.575937 3.340299 0.000000 4.347393 5.591090 4.715297 3.476140 4.151374 5.047684 3.442284 2.258037 0.000000 3.467811 4.721322 3.641596 3.655955 2.544133 2.962273 1.512581 3.565088 2.911263 0.000000 3.447752 4.785387 3.258514 3.627325 2.891898 3.327688 1.956003 3.240852 2.945940 0.985978 0.000000 3.550212 3.752595 3.834120 4.785341 2.552044 1.534991 2.924186 6.017580 6.354498 3.847331 4.209516 0.000000 4.016661 4.479767 4.225010 5.118519 2.820946 1.954787 2.842159 6.093252 6.116960 3.389925 3.820108 0.988598 0.000000 3.807453 5.074170 4.152356 3.626943 2.996055 3.614946 2.019811 3.257378 2.074178 0.989374 1.566880 4.651950 4.232866 0.000000 4.100047 4.069012 4.592924 5.282739 3.061853 2.090953 3.539026 6.661153 6.920818 4.517161 5.003877 0.965997 1.561055 5.230925 0.000000 3.836878 5.061411 3.813263 2.882951 4.264566 5.180252 3.779479 0.970932 1.890033 3.607290 3.173973 6.548952 6.497349 3.195664 7.240602 0.000000 4.514508 5.630016 4.437844 3.442672 5.115258 6.045341 4.706767 1.543296 2.568986 4.569333 4.102592 7.435597 7.426761 4.127612 8.123896 0.965517 0.000000 4.609338 5.800634 5.141154 3.870197 4.110169 4.938313 3.354191 3.054732 0.976761 2.735772 3.074220 6.163050 5.847069 1.761678 6.639963 2.832215 3.536413 0.000000 4.232943 5.280174 5.009206 3.422459 3.743096 4.619989 3.182695 3.029073 1.533561 3.002191 3.476474 5.925801 5.726550 2.128617 6.301719 3.097693 3.776982 0.980169 0.000000 3.698457 5.005124 2.904479 3.798972 3.837417 4.299161 3.213699 3.000377 3.587098 2.765171 1.800390 5.189310 4.996290 3.138277 6.087769 2.808913 3.498105 4.136450 4.582160 0.000000 2.967953 4.189305 1.988085 3.297134 3.315743 3.726599 2.926195 2.954440 3.995715 2.950223 2.116605 4.638793 4.612800 3.451027 5.540155 3.068161 3.748252 4.526564 4.785354 0.969608 0.000000 3.686347 5.020158 3.105468 3.415360 3.966797 4.624136 3.353281 2.202072 2.891208 2.943610 2.099991 5.719335 5.572642 3.014487 6.560533 1.864977 2.527891 3.600280 4.047739 0.978210 1.526901 0.000000 3.737472 4.357420 4.904408 2.896892 3.418988 4.299956 3.383172 3.451095 3.088627 3.967093 4.505538 5.687030 5.761618 3.406994 5.866707 3.970806 4.541868 2.813193 1.847263 5.516182 5.400365 5.026182 0.000000 2.843525 3.490500 4.015099 1.940252 2.793144 3.745993 2.896592 2.798011 3.051399 3.711878 4.107391 5.224294 5.401999 3.315354 5.491061 3.487239 4.076642 3.025993 2.193689 4.915911 4.680523 4.447235 0.970316 0.000000 3.828487 4.318463 5.079758 3.321470 3.208069 3.931312 3.256646 4.162900 3.715373 3.948349 4.638938 5.184040 5.253273 3.516197 5.237592 4.702545 5.363522 3.266204 2.338779 5.856603 5.691512 5.506390 0.965727 1.529870 0.000000 4.924158 5.731657 5.035830 5.726368 3.622081 3.140834 3.110365 6.204044 5.662273 2.811285 3.323942 2.725586 1.755121 3.598044 3.198148 6.361577 7.321504 5.271846 5.391443 4.776189 4.738526 5.357949 5.936970 5.758043 5.490116 0.000000 5.460062 6.310309 5.335958 6.299424 4.295838 3.798353 3.742657 6.622117 6.119939 3.254987 3.537565 3.253919 2.310449 4.093026 3.819205 6.695132 7.634406 5.808232 6.049775 4.768392 4.796075 5.469198 6.737706 6.511623 6.359490 0.965343 0.000000 4.376801 5.355794 4.500421 5.012274 3.117730 2.904042 2.398238 5.314669 4.697928 1.846561 2.409730 2.987252 2.162495 2.638416 3.576332 5.423473 6.384171 4.341820 4.518841 3.990034 4.037080 4.487198 5.218142 5.031931 4.884751 0.978449 1.544372 0.000000 BF3H16O8 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2268,1.6734,-.196;-.7597,2.8919,.2089;-.3714,1.5074,-1.5866;1.1519,1.5913,.1416;-.9182,.5812,.5468;-1.9416,.5622,.4749;-.5921,-.3748,.3277;2.4806,.4434,-.6953;2.6474,-1.538,.3746;-.2214,-1.7914,-.0514;.0419,-1.67,-.9938;-3.4436,.2728,.3468;-3.4138,-.7151,.3252;.6227,-1.9854,.4268;-3.9181,.5073,1.1549;2.9229,-.3398,-1.0609;3.7849,-.0328,-1.369;2.2349,-1.9885,1.1368;2.0981,-1.261,1.7793;.6514,-1.0299,-2.5623;.2077,-.1717,-2.4797;1.5468,-.8539,-2.21;1.7453,.3161,2.6741;1.5117,.8495,1.8979;.9138,.2141,3.1546;-2.9469,-2.4057,.261;-3.2599,-2.8541,-.5346;-1.9789,-2.3229,.1451; 0.5681345 0.4646601 0.3949751 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 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= 360 RedAO= T EigKep= 1.49D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 1.34128782e-01 -1.11386842e+00 -1.35540839e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 -0.005131696 -0.001181992 -0.006560866 0.007335401 -0.007875531 0.002289755 -0.005321877 0.003384866 0.008004526 0.000952589 0.007925799 -0.006463994 -0.001647594 -0.001365145 -0.001097258 0.003100736 0.004069065 -0.000085177 0.003087038 -0.001827617 0.001508865 0.003622168 -0.004742353 0.000592462 0.000489049 0.002926737 0.003060077 -0.002498621 -0.000136358 -0.001529744 -0.000502072 -0.000298070 -0.000552310 -0.000985354 -0.001631001 0.001542890 -0.000562512 -0.000001044 -0.000245011 -0.000967093 -0.000603581 0.001396812 0.001084650 -0.002807254 -0.000631578 -0.003660754 -0.000301058 -0.001814045 0.000930982 0.003182454 0.000491954 -0.001710526 0.000524640 -0.002409572 0.001789902 -0.000953017 -0.001200884 -0.002544283 0.000406850 0.000088104 0.001075359 -0.001791601 0.003227650 0.002057393 0.002039379 -0.001861885 -0.000400996 0.001835383 -0.002803896 0.001906811 0.000825956 0.005833014 -0.000828165 -0.003609548 -0.000795938 -0.000119003 -0.002079320 -0.001195087 -0.003009295 -0.000008300 0.002085498 0.002457763 0.004091661 -0.000874360 0.008004526 0.002914378 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.555407547147 -936.555408615610 -0.000001068463 -936.555408616841 -0.000000001231 -936.555408627819 -0.000000010977 -936.555408628201 -0.000000000382 -936.555408628193 0.000000000008 -936.555408628 6 9.335024832029e+02 -4.108822602480e+03 1.293767747391e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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) PT30964.700S Fri May 5 10:56:03 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.988488 -0.409190 -0.419209 -0.445719 -1.006772 0.588745 0.670487 0.318611 0.346732 -0.967813 0.446188 -0.760802 0.443849 0.460796 0.335455 -0.655546 0.354910 -0.753344 0.412036 -0.681044 0.309510 0.385119 -0.577990 0.298396 0.293434 -0.691716 0.312894 0.403496 -0.00000 -24.66409 -24.65539 -24.65280 -19.16826 -19.14011 -19.13750 -19.13263 -19.13258 -19.12932 -19.12404 -19.11756 -6.87668 -1.21491 -1.17305 -1.16799 -1.06940 -1.03238 -1.02686 -1.02400 -1.02163 -1.01174 -1.00858 -0.99835 -0.60286 -0.58187 -0.55519 -0.54920 -0.54408 -0.53956 -0.53517 -0.53370 -0.52538 -0.52271 -0.51490 -0.50495 -0.44748 -0.43529 -0.43274 -0.42604 -0.42370 -0.41709 -0.41515 -0.40999 -0.40035 -0.39346 -0.39224 -0.38473 -0.38160 -0.36986 -0.34228 -0.33644 -0.33362 -0.32904 -0.32823 -0.32235 -0.31742 -0.00597 0.01898 0.02543 0.02744 0.06286 0.06457 0.07296 0.08380 0.09659 0.10234 0.11607 0.12995 0.13302 0.13455 0.14044 0.14188 0.15023 0.15629 0.16481 0.16876 0.17373 0.17437 0.17924 0.18700 0.19585 0.19946 0.20597 0.20897 0.21979 0.22270 0.22613 0.23277 0.23633 0.24068 0.24256 0.25412 0.26128 0.26254 0.26355 0.26883 0.27438 0.27544 0.27754 0.28309 0.28873 0.29615 0.29806 0.30492 0.31039 0.31219 0.32525 0.32886 0.33843 0.35582 0.37009 0.37256 0.38832 0.40024 0.41885 0.42795 0.43937 0.44219 0.44917 0.47325 0.49022 0.49714 0.51403 0.52035 0.52156 0.52666 0.54467 0.54775 0.56450 0.57239 0.57555 0.58406 0.58593 0.59863 0.61231 0.62168 0.64063 0.64988 0.65575 0.66600 0.68195 0.70279 0.73544 0.78301 0.93581 0.94421 0.94896 0.95651 0.95907 0.96613 0.97122 0.98925 0.99864 1.00395 1.01229 1.02848 1.03390 1.03976 1.05644 1.06323 1.06976 1.07593 1.08475 1.09602 1.09761 1.11293 1.12194 1.15107 1.16842 1.19899 1.21872 1.24445 1.26102 1.26478 1.28421 1.29340 1.30602 1.31539 1.32234 1.32906 1.32990 1.33768 1.34959 1.36255 1.36876 1.38368 1.39178 1.39485 1.40412 1.40869 1.42822 1.43848 1.44086 1.44996 1.46427 1.46786 1.48712 1.49427 1.50459 1.52111 1.53062 1.54575 1.56460 1.56653 1.57942 1.60143 1.61505 1.62358 1.64220 1.65667 1.66363 1.69653 1.70702 1.71793 1.74326 1.77140 1.78531 1.80182 1.82046 1.84160 1.87596 1.97158 2.00393 2.00981 2.02223 2.03519 2.04412 2.08044 2.12553 2.16226 2.19394 2.22988 2.24051 2.25096 2.28128 2.30555 2.31673 2.35064 2.35956 2.37843 2.39559 2.40293 2.42679 2.49853 2.53086 2.58194 2.60509 2.64113 2.66025 2.69333 2.69850 2.71419 2.72259 2.73541 2.75041 2.77814 2.80792 2.82762 2.89538 2.96016 3.07358 3.07863 3.09023 3.09718 3.10067 3.12164 3.13596 3.13881 3.14319 3.15832 3.16126 3.17271 3.18283 3.19335 3.24829 3.27255 3.30453 3.32651 3.32922 3.33403 3.34177 3.35873 3.36951 3.46259 3.62897 3.67232 3.69385 3.70229 3.72103 3.72893 3.74400 3.77484 3.79589 3.80023 3.81168 3.81974 3.83355 3.84213 3.87599 3.88245 3.89701 3.90427 3.91439 3.92385 3.93921 3.94694 3.94974 3.95626 3.96891 4.07895 4.23099 4.25336 4.38303 4.63771 4.65070 4.98810 5.00343 5.01198 5.02576 5.03564 5.05523 5.07995 5.13521 5.35496 5.37707 5.38628 5.39420 5.40984 5.46465 5.49353 5.56098 5.61740 5.63816 5.64157 5.65026 5.67025 5.70806 5.71521 5.75963 6.31583 6.32929 6.33989 6.41217 6.43361 6.43761 6.49744 6.61074 6.64301 14.54487 49.87303 49.88840 49.89224 49.90235 49.91648 49.92896 49.94067 49.99126 66.82493 66.84015 66.85103 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.964696 -0.391089 -0.412472 -0.430318 -0.935612 0.588601 0.628412 0.322575 0.355381 -0.903833 0.395663 -0.756546 0.434508 0.439124 0.339006 -0.667720 0.358458 -0.742054 0.392191 -0.666834 0.316212 0.361639 -0.616406 0.309120 0.299993 -0.718204 0.320864 0.414643 -0.00000 -4.95455817e-01 -7.41280501e-01 3.32292523e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2593 -1.8841 0.8446 2.4185 -60.1220 -97.4075 -81.5899 11.9794 -15.2694 5.4122 19.5845 -17.7010 -1.8834 11.9794 -15.2694 5.4122 3.6160 -13.1251 34.8083 -17.2737 12.8103 -37.1779 -26.9772 16.2173 -19.8640 -20.1314 -1341.5454 -1332.7219 -909.6441 85.0540 -236.9717 103.7425 63.9400 -67.9847 -49.6804 -509.2075 -418.2702 -379.4291 88.1435 18.8042 10.5416 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.5554086 5.42E-9 1.546E-5 -3.5876086,16.8427641,-13.2551554,9.9529597,-5.4072504,7.3177894 C01 [X(B1F3H16O8)] -0.7215855 -0.4379946 -0.4391659 -0.000042365 -0.000023599 0.000045437 -0.000011741 0.000019543 -0.000002249 0.000013151 -0.000012444 -0.000030343 0.000011128 0.000011604 -0.000001796 0.000016080 -0.000029780 0.000019305 0.000007169 0.000012590 -0.000001216 -0.000023208 0.000011879 -0.000001826 -0.000003163 0.000013548 0.000004684 -0.000009788 -0.000008348 -0.000029592 0.000036180 0.000007046 -0.000011329 -0.000012613 0.000007831 -0.000002488 -0.000009025 -0.000004415 -0.000017101 0.000023396 -0.000008284 0.000003082 -0.000015180 -0.000020395 0.000009794 -0.000005649 0.000009564 0.000002300 -0.000001661 -0.000001202 0.000013028 -0.000001043 -0.000010988 -0.000002345 0.000045414 0.000012540 0.000032936 -0.000016665 0.000018760 -0.000000059 -0.000011908 -0.000005342 -0.000003431 -0.000007291 -0.000000164 -0.000011507 -0.000005311 -0.000002328 0.000002925 0.000015761 0.000010717 -0.000003922 0.000004965 -0.000007979 -0.000001428 0.000007210 0.000002432 0.000019466 -0.000006429 0.000003609 -0.000020684 0.000010234 -0.000002518 -0.000012147 -0.000007651 -0.000003878 0.000000506 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2785,-.43,.913;2.3035,-1.3059,1.2515;.6457,.0625,2.0703;1.7818,.6637,.1566;.3079,-1.1483,.0385;-.0806,-2.0205,.4143;-.4968,-.5843,-.2818;.9551,2.4139,-.0359;-.4082,2.4867,-1.8344;-1.7447,.1749,-.6747;-1.843,.784,.0945;-.8894,-3.2412,.8747;-1.7614,-3.0171,.4665;-1.4787,.7569,-1.4292;-.5899,-4.0484,.4366;.2972,3.1098,-.1954;.7665,3.9451,-.0758;-.7088,1.8846,-2.5424;.0908,1.3525,-2.7381;-1.56,1.8658,1.5055;-.925,1.274,1.9376;-.9882,2.476,.998;1.6487,.3601,-2.7212;1.7982,.3801,-1.7627;1.4255,-.5602,-2.9105;-3.1205,-2.2538,-.3401;-3.8741,-2.1085,.2454;-2.7533,-1.3632,-.5119; Gaussian 16 GINC-CIBELES2-214 LAMSABHI Optimization 8h2O-BF3/ CONF183 water EM64L-G16RevC.01 78 C1[X(BF3H16O8)] 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2785,-.43,.913;2.3035,-1.3059,1.2515;.6457,.0625,2.0703;1.7818,.6637,.1566;.3079,-1.1483,.0385;-.0806,-2.0205,.4143;-.4968,-.5843,-.2818;.9551,2.4139,-.0359;-.4082,2.4867,-1.8344;-1.7447,.1749,-.6747;-1.843,.784,.0945;-.8894,-3.2412,.8747;-1.7614,-3.0171,.4665;-1.4787,.7569,-1.4292;-.5899,-4.0484,.4366;.2972,3.1098,-.1954;.7665,3.9451,-.0758;-.7088,1.8846,-2.5424;.0908,1.3525,-2.7381;-1.56,1.8658,1.5055;-.925,1.274,1.9376;-.9882,2.476,.998;1.6487,.3601,-2.7212;1.7982,.3801,-1.7627;1.4255,-.5602,-2.9105;-3.1205,-2.2538,-.3401;-3.8741,-2.1085,.2454;-2.7533,-1.3632,-.5119; Optimization 8h2O-BF3/ CONF183 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 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 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 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 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/8H2O/8h2O-BF3/water/CONF183/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 1 1 1 1 5 5 6 7 8 9 10 10 11 12 12 13 14 16 16 18 19 20 20 23 23 26 26 2 3 4 5 6 7 12 10 16 18 11 14 20 13 15 26 18 17 22 19 23 21 22 24 25 27 28 1.3902 1.4079 1.4218 1.4908 1.0261 1.0336 1.535 1.5126 0.9709 0.9768 0.986 0.9894 1.8004 0.9886 0.966 1.7551 1.7617 0.9655 1.865 0.9802 1.8473 0.9696 0.9782 0.9703 0.9657 0.9653 0.9784 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 17 9 9 14 11 11 21 19 19 24 13 13 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 17 22 22 14 19 19 21 22 22 24 25 25 27 28 28 110.5855 110.6823 108.6188 109.1035 110.9829 106.8045 116.183 115.1974 106.4156 100.9366 105.7589 104.9739 99.2465 111.4138 105.9987 105.6835 96.7915 123.3506 94.0764 103.193 97.7678 94.9042 93.4451 103.2378 97.3462 108.3775 104.409 113.0332 100.7151 105.217 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 5 5 10 12 10 18 16 5 5 10 12 10 18 16 6 7 11 13 14 19 22 6 7 11 13 14 19 22 12 10 20 26 18 23 20 12 10 20 26 18 23 20 28 8 1 7 4 3 1 28 8 1 7 4 3 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 170.1677 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 183.2108 166.2523 166.297 168.1126 168.292 163.2694 179.7339 183.3873 174.5252 180.8783 184.1592 183.0519 188.5074 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 11 11 7 7 14 14 6 6 15 15 8 8 17 17 9 9 14 14 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 16 16 16 16 18 18 18 18 5 5 5 5 5 5 10 10 10 10 12 12 12 12 18 18 18 18 20 20 20 20 26 26 26 26 20 20 20 20 23 23 23 23 6 7 6 7 6 7 11 14 11 14 13 15 13 15 9 19 9 19 21 22 21 22 27 28 27 28 11 21 11 21 24 25 24 25 55.1059 -179.4872 -66.6689 58.738 174.5163 -60.0768 -29.2577 80.3119 99.5169 -150.9134 140.3478 -109.7552 12.5149 122.4119 -82.1728 21.1399 21.1373 124.45 -15.2657 87.991 -122.11 -18.8533 -121.2162 -11.4304 125.5755 -124.6387 -78.8525 15.4564 169.2297 -96.4614 37.8171 144.3268 -56.7193 49.7904 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00032 0.00158 0.00187 0.00272 0.00362 0.00412 0.00535 0.00618 0.00770 0.00784 0.00861 0.00924 0.00951 0.00988 0.01082 0.01142 0.01180 0.01290 0.01311 0.01609 0.01669 0.01738 0.01830 0.02001 0.02098 0.02268 0.02370 0.02441 0.02580 0.02696 0.03247 0.03444 0.03606 0.04210 0.04401 0.04947 0.05524 0.06022 0.06568 0.06935 0.07419 0.07595 0.08448 0.08791 0.09230 0.09667 0.09903 0.11310 0.12938 0.14387 0.17098 0.18124 0.19992 0.24992 0.29050 0.29226 0.33908 0.35098 0.35526 0.39476 0.43016 0.43774 0.44404 0.45341 0.45720 0.47620 0.48793 0.49816 0.50170 0.50538 0.52399 0.52518 0.52603 0.52641 0.70783 0.91414 1.18225 1.39599 Angle between quadratic step and forces= 70.60 degrees. 1 2 0.00093792 0.00000088 0.00000072 0.00000016 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 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 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 2.62710 2.66064 2.68688 2.81725 1.93906 1.95318 2.90071 2.85836 1.83480 1.84581 1.86323 1.86965 3.40224 1.86818 1.82547 3.31670 3.32909 1.82456 3.52430 1.85225 3.49082 1.83229 1.84855 1.83363 1.82496 1.82423 1.84900 1.93008 1.93177 1.89575 1.90422 1.93702 1.86409 2.02778 2.01057 1.85730 1.76168 1.84584 1.83214 1.73218 1.94454 1.85003 1.84452 1.68933 2.15287 1.64194 1.80106 1.70637 1.65639 1.63093 1.80184 1.69901 1.89154 1.82228 1.97280 1.75781 1.83638 2.96999 3.19763 2.90165 2.90243 2.93412 2.93725 2.84959 3.13695 3.20071 3.04604 3.15692 3.21418 3.19486 3.29007 0.96178 -3.13264 -1.16359 1.02517 3.04588 -1.04854 -0.51064 1.40171 1.73690 -2.63394 2.44953 -1.91559 0.21843 2.13649 -1.43419 0.36896 0.36892 2.17206 -0.26644 1.53573 -2.13122 -0.32905 -2.11562 -0.19950 2.19171 -2.17536 -1.37624 0.26977 2.95362 -1.68357 0.66003 2.51898 -0.98994 0.86901 -0.00002 -0.00004 0.00002 -0.00002 -0.00002 0.00002 -0.00000 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00015 0.00017 -0.00014 -0.00019 0.00034 0.00049 -0.00123 -0.00001 -0.00006 0.00005 -0.00008 -0.00055 -0.00010 -0.00003 0.00084 0.00067 -0.00002 0.00053 -0.00010 0.00096 0.00000 -0.00004 -0.00000 0.00001 -0.00001 -0.00004 0.00006 -0.00014 0.00010 -0.00005 0.00005 -0.00002 0.00015 -0.00017 0.00016 0.00067 0.00049 -0.00003 -0.00013 0.00009 -0.00005 -0.00006 0.00029 0.00209 0.00020 0.00013 0.00001 -0.00044 0.00044 -0.00007 -0.00038 -0.00082 -0.00020 -0.00096 -0.00001 -0.00007 -0.00028 -0.00045 -0.00032 0.00019 -0.00035 -0.00031 -0.00072 -0.00045 -0.00040 0.00022 0.00029 0.00051 -0.00065 0.00026 -0.00046 -0.00024 -0.00063 -0.00041 -0.00058 -0.00037 -0.00006 0.00028 0.00035 0.00068 -0.00053 -0.00072 -0.00062 -0.00081 -0.00006 0.00008 0.00067 0.00081 0.00059 0.00053 -0.00007 -0.00013 0.00114 0.00077 0.00104 0.00068 0.00045 0.00005 -0.00036 -0.00076 -0.00088 -0.00144 -0.00105 -0.00161 -0.00003 -0.00015 0.00017 -0.00014 -0.00019 0.00034 0.00049 -0.00123 -0.00001 -0.00006 0.00005 -0.00008 -0.00055 -0.00010 -0.00003 0.00084 0.00067 -0.00002 0.00053 -0.00010 0.00096 0.00000 -0.00004 -0.00000 0.00001 -0.00001 -0.00004 0.00006 -0.00014 0.00010 -0.00005 0.00005 -0.00002 0.00015 -0.00017 0.00016 0.00067 0.00049 -0.00003 -0.00013 0.00009 -0.00005 -0.00006 0.00029 0.00209 0.00020 0.00013 0.00001 -0.00044 0.00044 -0.00007 -0.00038 -0.00082 -0.00020 -0.00096 -0.00001 -0.00007 -0.00028 -0.00045 -0.00032 0.00019 -0.00035 -0.00031 -0.00072 -0.00045 -0.00040 0.00022 0.00029 0.00051 -0.00065 0.00026 -0.00046 -0.00024 -0.00063 -0.00041 -0.00058 -0.00037 -0.00006 0.00028 0.00035 0.00068 -0.00053 -0.00072 -0.00062 -0.00081 -0.00006 0.00008 0.00067 0.00081 0.00059 0.00053 -0.00007 -0.00013 0.00114 0.00077 0.00104 0.00068 0.00045 0.00005 -0.00036 -0.00076 -0.00088 -0.00144 -0.00105 -0.00161 2.62707 2.66049 2.68705 2.81712 1.93887 1.95351 2.90121 2.85713 1.83478 1.84575 1.86328 1.86956 3.40170 1.86808 1.82544 3.31754 3.32976 1.82454 3.52483 1.85215 3.49178 1.83229 1.84851 1.83363 1.82497 1.82422 1.84896 1.93014 1.93163 1.89585 1.90416 1.93707 1.86407 2.02793 2.01041 1.85746 1.76235 1.84634 1.83211 1.73205 1.94462 1.84998 1.84446 1.68962 2.15496 1.64214 1.80119 1.70638 1.65596 1.63137 1.80177 1.69863 1.89072 1.82208 1.97184 1.75780 1.83631 2.96971 3.19718 2.90133 2.90262 2.93377 2.93694 2.84886 3.13650 3.20032 3.04626 3.15722 3.21470 3.19420 3.29033 0.96132 -3.13289 -1.16422 1.02476 3.04530 -1.04890 -0.51070 1.40198 1.73725 -2.63325 2.44900 -1.91631 0.21780 2.13568 -1.43424 0.36904 0.36959 2.17287 -0.26585 1.53626 -2.13129 -0.32918 -2.11448 -0.19872 2.19275 -2.17468 -1.37579 0.26982 2.95325 -1.68432 0.65916 2.51754 -0.99098 0.86740 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000011 0.003693 0.000938 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.032135e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 945.0161833639 28 28 28 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) -0.0305586673 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.390203 0.000000 1.407950 2.300305 0.000000 1.421833 2.313118 2.305268 0.000000 1.490826 2.340648 2.389173 2.338764 0.000000 2.150683 2.625920 2.758394 3.277213 1.026109 0.000000 2.145430 3.273176 2.693718 2.634745 1.033577 1.649429 0.000000 3.015343 4.160816 3.171833 1.945098 3.621254 4.575937 3.340299 0.000000 4.347393 5.591090 4.715297 3.476140 4.151374 5.047684 3.442284 2.258037 0.000000 3.467811 4.721322 3.641596 3.655955 2.544133 2.962273 1.512581 3.565088 2.911263 0.000000 3.447752 4.785387 3.258514 3.627325 2.891898 3.327688 1.956003 3.240852 2.945940 0.985978 0.000000 3.550212 3.752595 3.834120 4.785341 2.552044 1.534991 2.924186 6.017580 6.354498 3.847331 4.209516 0.000000 4.016661 4.479767 4.225010 5.118519 2.820946 1.954787 2.842159 6.093252 6.116960 3.389925 3.820108 0.988598 0.000000 3.807453 5.074170 4.152356 3.626943 2.996055 3.614946 2.019811 3.257378 2.074178 0.989374 1.566880 4.651950 4.232866 0.000000 4.100047 4.069012 4.592924 5.282739 3.061853 2.090953 3.539026 6.661153 6.920818 4.517161 5.003877 0.965997 1.561055 5.230925 0.000000 3.836878 5.061411 3.813263 2.882951 4.264566 5.180252 3.779479 0.970932 1.890033 3.607290 3.173973 6.548952 6.497349 3.195664 7.240602 0.000000 4.514508 5.630016 4.437844 3.442672 5.115258 6.045341 4.706767 1.543296 2.568986 4.569333 4.102592 7.435597 7.426761 4.127612 8.123896 0.965517 0.000000 4.609338 5.800634 5.141154 3.870197 4.110169 4.938313 3.354191 3.054732 0.976761 2.735772 3.074220 6.163050 5.847069 1.761678 6.639963 2.832215 3.536413 0.000000 4.232943 5.280174 5.009206 3.422459 3.743096 4.619989 3.182695 3.029073 1.533561 3.002191 3.476474 5.925801 5.726550 2.128617 6.301719 3.097693 3.776982 0.980169 0.000000 3.698457 5.005124 2.904479 3.798972 3.837417 4.299161 3.213699 3.000377 3.587098 2.765171 1.800390 5.189310 4.996290 3.138277 6.087769 2.808913 3.498105 4.136450 4.582160 0.000000 2.967953 4.189305 1.988085 3.297134 3.315743 3.726599 2.926195 2.954440 3.995715 2.950223 2.116605 4.638793 4.612800 3.451027 5.540155 3.068161 3.748252 4.526564 4.785354 0.969608 0.000000 3.686347 5.020158 3.105468 3.415360 3.966797 4.624136 3.353281 2.202072 2.891208 2.943610 2.099991 5.719335 5.572642 3.014487 6.560533 1.864977 2.527891 3.600280 4.047739 0.978210 1.526901 0.000000 3.737472 4.357420 4.904408 2.896892 3.418988 4.299956 3.383172 3.451095 3.088627 3.967093 4.505538 5.687030 5.761618 3.406994 5.866707 3.970806 4.541868 2.813193 1.847263 5.516182 5.400365 5.026182 0.000000 2.843525 3.490500 4.015099 1.940252 2.793144 3.745993 2.896592 2.798011 3.051399 3.711878 4.107391 5.224294 5.401999 3.315354 5.491061 3.487239 4.076642 3.025993 2.193689 4.915911 4.680523 4.447235 0.970316 0.000000 3.828487 4.318463 5.079758 3.321470 3.208069 3.931312 3.256646 4.162900 3.715373 3.948349 4.638938 5.184040 5.253273 3.516197 5.237592 4.702545 5.363522 3.266204 2.338779 5.856603 5.691512 5.506390 0.965727 1.529870 0.000000 4.924158 5.731657 5.035830 5.726368 3.622081 3.140834 3.110365 6.204044 5.662273 2.811285 3.323942 2.725586 1.755121 3.598044 3.198148 6.361577 7.321504 5.271846 5.391443 4.776189 4.738526 5.357949 5.936970 5.758043 5.490116 0.000000 5.460062 6.310309 5.335958 6.299424 4.295838 3.798353 3.742657 6.622117 6.119939 3.254987 3.537565 3.253919 2.310449 4.093026 3.819205 6.695132 7.634406 5.808232 6.049775 4.768392 4.796075 5.469198 6.737706 6.511623 6.359490 0.965343 0.000000 4.376801 5.355794 4.500421 5.012274 3.117730 2.904042 2.398238 5.314669 4.697928 1.846561 2.409730 2.987252 2.162495 2.638416 3.576332 5.423473 6.384171 4.341820 4.518841 3.990034 4.037080 4.487198 5.218142 5.031931 4.884751 0.978449 1.544372 0.000000 BF3H16O8 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2268,1.6734,-.196;-.7597,2.8919,.2089;-.3714,1.5074,-1.5866;1.1519,1.5913,.1416;-.9182,.5812,.5468;-1.9416,.5622,.4749;-.5921,-.3748,.3277;2.4806,.4434,-.6953;2.6474,-1.538,.3746;-.2214,-1.7914,-.0514;.0419,-1.67,-.9938;-3.4436,.2728,.3468;-3.4138,-.7151,.3252;.6227,-1.9854,.4268;-3.9181,.5073,1.1549;2.9229,-.3398,-1.0609;3.7849,-.0328,-1.369;2.2349,-1.9885,1.1368;2.0981,-1.261,1.7793;.6514,-1.0299,-2.5623;.2077,-.1717,-2.4797;1.5468,-.8539,-2.21;1.7453,.3161,2.6741;1.5117,.8495,1.8979;.9138,.2141,3.1546;-2.9469,-2.4057,.261;-3.2599,-2.8541,-.5346;-1.9789,-2.3229,.1451; 0.5681345 0.4646601 0.3949751 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= 360 RedAO= T EigKep= 1.49D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.555408628197 -936.555408628 1 9.335024756919e+02 -4.108822583499e+03 1.293767735921e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8723 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 870000000 NMat= 84 IRICut= 210 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.96D-14 1.15D-09 XBig12= 3.95D+01 9.61D-01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.96D-14 1.15D-09 XBig12= 1.93D+00 1.42D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 3.37D-02 2.27D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 1.18D-04 9.99D-04. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 2.29D-07 4.14D-05. 60 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 3.06D-10 1.16D-06. 5 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 2.63D-13 4.50D-08. 3 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 3.01D-16 1.96D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 488 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 107.795 -1.906 104.040 -0.474 1.317 101.233 101.408 -2.218 97.525 -1.000 1.633 96.042 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7801.200S Fri May 5 11:12:20 2023 -24.66409 -24.65539 -24.65280 -19.16826 -19.14011 -19.13750 -19.13263 -19.13258 -19.12932 -19.12404 -19.11756 -6.87668 -1.21491 -1.17305 -1.16799 -1.06940 -1.03238 -1.02686 -1.02400 -1.02163 -1.01174 -1.00858 -0.99835 -0.60286 -0.58187 -0.55519 -0.54920 -0.54408 -0.53956 -0.53517 -0.53370 -0.52538 -0.52271 -0.51490 -0.50495 -0.44748 -0.43529 -0.43274 -0.42604 -0.42370 -0.41709 -0.41515 -0.40999 -0.40035 -0.39345 -0.39224 -0.38473 -0.38160 -0.36986 -0.34228 -0.33644 -0.33362 -0.32904 -0.32823 -0.32235 -0.31742 -0.00597 0.01898 0.02543 0.02744 0.06286 0.06457 0.07296 0.08380 0.09659 0.10234 0.11607 0.12995 0.13302 0.13455 0.14044 0.14188 0.15023 0.15629 0.16481 0.16876 0.17373 0.17437 0.17924 0.18700 0.19585 0.19946 0.20597 0.20897 0.21979 0.22270 0.22613 0.23277 0.23633 0.24068 0.24256 0.25412 0.26128 0.26254 0.26355 0.26883 0.27438 0.27544 0.27754 0.28309 0.28873 0.29615 0.29806 0.30492 0.31039 0.31219 0.32525 0.32886 0.33843 0.35582 0.37009 0.37256 0.38832 0.40024 0.41885 0.42795 0.43937 0.44219 0.44917 0.47325 0.49022 0.49714 0.51403 0.52035 0.52156 0.52666 0.54467 0.54775 0.56450 0.57239 0.57555 0.58406 0.58593 0.59863 0.61231 0.62168 0.64063 0.64988 0.65575 0.66600 0.68195 0.70279 0.73544 0.78301 0.93581 0.94421 0.94896 0.95651 0.95907 0.96613 0.97122 0.98925 0.99864 1.00395 1.01229 1.02848 1.03390 1.03976 1.05644 1.06323 1.06976 1.07593 1.08476 1.09602 1.09761 1.11293 1.12194 1.15107 1.16842 1.19899 1.21872 1.24445 1.26102 1.26478 1.28421 1.29340 1.30602 1.31539 1.32234 1.32906 1.32990 1.33768 1.34959 1.36255 1.36876 1.38368 1.39178 1.39485 1.40412 1.40869 1.42822 1.43848 1.44086 1.44996 1.46427 1.46786 1.48712 1.49427 1.50459 1.52111 1.53062 1.54575 1.56460 1.56653 1.57942 1.60143 1.61505 1.62358 1.64220 1.65667 1.66363 1.69653 1.70702 1.71793 1.74326 1.77140 1.78531 1.80182 1.82046 1.84160 1.87596 1.97158 2.00393 2.00981 2.02223 2.03519 2.04412 2.08044 2.12553 2.16226 2.19394 2.22988 2.24051 2.25096 2.28128 2.30555 2.31673 2.35064 2.35956 2.37843 2.39559 2.40293 2.42679 2.49853 2.53086 2.58194 2.60509 2.64113 2.66025 2.69333 2.69850 2.71419 2.72259 2.73541 2.75041 2.77814 2.80792 2.82762 2.89538 2.96016 3.07358 3.07863 3.09023 3.09718 3.10067 3.12164 3.13596 3.13881 3.14319 3.15832 3.16126 3.17271 3.18283 3.19335 3.24829 3.27255 3.30453 3.32651 3.32922 3.33403 3.34177 3.35873 3.36951 3.46259 3.62897 3.67232 3.69385 3.70229 3.72103 3.72893 3.74400 3.77484 3.79589 3.80023 3.81168 3.81974 3.83355 3.84213 3.87599 3.88245 3.89701 3.90427 3.91439 3.92385 3.93921 3.94694 3.94974 3.95626 3.96891 4.07895 4.23099 4.25336 4.38303 4.63771 4.65070 4.98810 5.00343 5.01198 5.02576 5.03564 5.05523 5.07995 5.13521 5.35496 5.37707 5.38628 5.39420 5.40984 5.46465 5.49353 5.56098 5.61740 5.63816 5.64157 5.65026 5.67025 5.70806 5.71521 5.75963 6.31583 6.32929 6.33989 6.41217 6.43361 6.43761 6.49744 6.61074 6.64301 14.54487 49.87303 49.88841 49.89224 49.90235 49.91648 49.92896 49.94067 49.99126 66.82493 66.84015 66.85103 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.964696 -0.391089 -0.412472 -0.430318 -0.935611 0.588601 0.628412 0.322575 0.355382 -0.903833 0.395663 -0.756546 0.434508 0.439124 0.339006 -0.667720 0.358458 -0.742054 0.392191 -0.666833 0.316212 0.361639 -0.616406 0.309120 0.299993 -0.718204 0.320864 0.414643 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 23 26 B F F F O O O O O O O O 0.964696 -0.391089 -0.412472 -0.430318 0.281402 -0.069046 0.016967 0.013313 0.005518 0.011018 -0.007293 0.017304 -0.00000 -4.95455813e-01 -7.41280381e-01 3.32292490e-01 1.07794774e+02 -1.90591503e+00 1.04039894e+02 -4.73586690e-01 1.31667886e+00 1.01233474e+02 -19.8444 -5.7551 -0.0007 0.0005 0.0012 7.4933 23.7882 33.0922 50.8300 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.8521 32.3811 50.5960 56.3992 64.6944 70.3574 82.5710 93.5127 95.0081 121.9709 128.7492 142.6165 148.0192 169.9626 192.6112 199.6717 206.4613 219.6057 227.9162 237.9558 245.0740 254.6740 255.4403 287.6161 294.8294 315.8654 341.1464 359.5413 376.3243 405.7781 410.1372 450.7148 456.8575 478.7030 503.0345 511.5117 515.8859 534.4607 553.3458 598.7707 639.4834 663.1440 676.6613 739.3746 774.6430 805.7612 837.1469 873.8202 936.0958 972.1300 1018.1008 1039.5026 1156.2985 1280.0420 1586.8527 1597.2442 1616.2305 1618.3970 1655.0514 1662.6071 1672.4064 1733.4002 2438.6413 2657.3783 3305.2241 3327.9622 3384.2309 3507.1055 3545.9201 3548.6338 3580.9761 3708.8166 3721.9804 3747.7459 3818.3903 3827.9379 3832.3943 3837.8696 5.2422 6.0613 5.3740 8.1623 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0.000004964 -0.000007980 -0.000001433 0.000007214 0.000002442 0.000019469 -0.000006430 0.000003624 -0.000020677 0.000010242 -0.000002517 -0.000012156 -0.000007660 -0.000003892 0.000000507 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2785,-.43,.913;2.3035,-1.3059,1.2515;.6457,.0625,2.0703;1.7818,.6637,.1566;.3079,-1.1483,.0385;-.0806,-2.0205,.4143;-.4968,-.5843,-.2818;.9551,2.4139,-.0359;-.4082,2.4867,-1.8344;-1.7447,.1749,-.6747;-1.843,.784,.0945;-.8894,-3.2412,.8747;-1.7614,-3.0171,.4665;-1.4787,.7569,-1.4292;-.5899,-4.0484,.4366;.2972,3.1098,-.1954;.7665,3.9451,-.0758;-.7088,1.8846,-2.5424;.0908,1.3525,-2.7381;-1.56,1.8658,1.5055;-.925,1.274,1.9376;-.9882,2.476,.998;1.6487,.3601,-2.7212;1.7982,.3801,-1.7627;1.4255,-.5602,-2.9105;-3.1205,-2.2538,-.3401;-3.8741,-2.1085,.2454;-2.7533,-1.3632,-.5119; Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2785,-.43,.913;2.3035,-1.3059,1.2515;.6457,.0625,2.0703;1.7818,.6637,.1566;.3079,-1.1483,.0385;-.0806,-2.0205,.4143;-.4968,-.5843,-.2818;.9551,2.4139,-.0359;-.4082,2.4867,-1.8344;-1.7447,.1749,-.6747;-1.843,.784,.0945;-.8894,-3.2412,.8747;-1.7614,-3.0171,.4665;-1.4787,.7569,-1.4292;-.5899,-4.0484,.4366;.2972,3.1098,-.1954;.7665,3.9451,-.0758;-.7088,1.8846,-2.5424;.0908,1.3525,-2.7381;-1.56,1.8658,1.5055;-.925,1.274,1.9376;-.9882,2.476,.998;1.6487,.3601,-2.7212;1.7982,.3801,-1.7627;1.4255,-.5602,-2.9105;-3.1205,-2.2538,-.3401;-3.8741,-2.1085,.2454;-2.7533,-1.3632,-.5119; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CON #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 8h2O-BF3/ CONF183 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 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 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 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 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 372 A 360 A 360 560 372 56 56 945.0161833639 28 28 28 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) -0.0305586673 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.390203 0.000000 1.407950 2.300305 0.000000 1.421833 2.313118 2.305268 0.000000 1.490826 2.340648 2.389173 2.338764 0.000000 2.150683 2.625920 2.758394 3.277213 1.026109 0.000000 2.145430 3.273176 2.693718 2.634745 1.033577 1.649429 0.000000 3.015343 4.160816 3.171833 1.945098 3.621254 4.575937 3.340299 0.000000 4.347393 5.591090 4.715297 3.476140 4.151374 5.047684 3.442284 2.258037 0.000000 3.467811 4.721322 3.641596 3.655955 2.544133 2.962273 1.512581 3.565088 2.911263 0.000000 3.447752 4.785387 3.258514 3.627325 2.891898 3.327688 1.956003 3.240852 2.945940 0.985978 0.000000 3.550212 3.752595 3.834120 4.785341 2.552044 1.534991 2.924186 6.017580 6.354498 3.847331 4.209516 0.000000 4.016661 4.479767 4.225010 5.118519 2.820946 1.954787 2.842159 6.093252 6.116960 3.389925 3.820108 0.988598 0.000000 3.807453 5.074170 4.152356 3.626943 2.996055 3.614946 2.019811 3.257378 2.074178 0.989374 1.566880 4.651950 4.232866 0.000000 4.100047 4.069012 4.592924 5.282739 3.061853 2.090953 3.539026 6.661153 6.920818 4.517161 5.003877 0.965997 1.561055 5.230925 0.000000 3.836878 5.061411 3.813263 2.882951 4.264566 5.180252 3.779479 0.970932 1.890033 3.607290 3.173973 6.548952 6.497349 3.195664 7.240602 0.000000 4.514508 5.630016 4.437844 3.442672 5.115258 6.045341 4.706767 1.543296 2.568986 4.569333 4.102592 7.435597 7.426761 4.127612 8.123896 0.965517 0.000000 4.609338 5.800634 5.141154 3.870197 4.110169 4.938313 3.354191 3.054732 0.976761 2.735772 3.074220 6.163050 5.847069 1.761678 6.639963 2.832215 3.536413 0.000000 4.232943 5.280174 5.009206 3.422459 3.743096 4.619989 3.182695 3.029073 1.533561 3.002191 3.476474 5.925801 5.726550 2.128617 6.301719 3.097693 3.776982 0.980169 0.000000 3.698457 5.005124 2.904479 3.798972 3.837417 4.299161 3.213699 3.000377 3.587098 2.765171 1.800390 5.189310 4.996290 3.138277 6.087769 2.808913 3.498105 4.136450 4.582160 0.000000 2.967953 4.189305 1.988085 3.297134 3.315743 3.726599 2.926195 2.954440 3.995715 2.950223 2.116605 4.638793 4.612800 3.451027 5.540155 3.068161 3.748252 4.526564 4.785354 0.969608 0.000000 3.686347 5.020158 3.105468 3.415360 3.966797 4.624136 3.353281 2.202072 2.891208 2.943610 2.099991 5.719335 5.572642 3.014487 6.560533 1.864977 2.527891 3.600280 4.047739 0.978210 1.526901 0.000000 3.737472 4.357420 4.904408 2.896892 3.418988 4.299956 3.383172 3.451095 3.088627 3.967093 4.505538 5.687030 5.761618 3.406994 5.866707 3.970806 4.541868 2.813193 1.847263 5.516182 5.400365 5.026182 0.000000 2.843525 3.490500 4.015099 1.940252 2.793144 3.745993 2.896592 2.798011 3.051399 3.711878 4.107391 5.224294 5.401999 3.315354 5.491061 3.487239 4.076642 3.025993 2.193689 4.915911 4.680523 4.447235 0.970316 0.000000 3.828487 4.318463 5.079758 3.321470 3.208069 3.931312 3.256646 4.162900 3.715373 3.948349 4.638938 5.184040 5.253273 3.516197 5.237592 4.702545 5.363522 3.266204 2.338779 5.856603 5.691512 5.506390 0.965727 1.529870 0.000000 4.924158 5.731657 5.035830 5.726368 3.622081 3.140834 3.110365 6.204044 5.662273 2.811285 3.323942 2.725586 1.755121 3.598044 3.198148 6.361577 7.321504 5.271846 5.391443 4.776189 4.738526 5.357949 5.936970 5.758043 5.490116 0.000000 5.460062 6.310309 5.335958 6.299424 4.295838 3.798353 3.742657 6.622117 6.119939 3.254987 3.537565 3.253919 2.310449 4.093026 3.819205 6.695132 7.634406 5.808232 6.049775 4.768392 4.796075 5.469198 6.737706 6.511623 6.359490 0.965343 0.000000 4.376801 5.355794 4.500421 5.012274 3.117730 2.904042 2.398238 5.314669 4.697928 1.846561 2.409730 2.987252 2.162495 2.638416 3.576332 5.423473 6.384171 4.341820 4.518841 3.990034 4.037080 4.487198 5.218142 5.031931 4.884751 0.978449 1.544372 0.000000 BF3H16O8 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2268,1.6734,-.196;-.7597,2.8919,.2089;-.3714,1.5074,-1.5866;1.1519,1.5913,.1416;-.9182,.5812,.5468;-1.9416,.5622,.4749;-.5921,-.3748,.3277;2.4806,.4434,-.6953;2.6474,-1.538,.3746;-.2214,-1.7914,-.0514;.0419,-1.67,-.9938;-3.4436,.2728,.3468;-3.4138,-.7151,.3252;.6227,-1.9854,.4268;-3.9181,.5073,1.1549;2.9229,-.3398,-1.0609;3.7849,-.0328,-1.369;2.2349,-1.9885,1.1368;2.0981,-1.261,1.7793;.6514,-1.0299,-2.5623;.2077,-.1717,-2.4797;1.5468,-.8539,-2.21;1.7453,.3161,2.6741;1.5117,.8495,1.8979;.9138,.2141,3.1546;-2.9469,-2.4057,.261;-3.2599,-2.8541,-.5346;-1.9789,-2.3229,.1451; 0.5681345 0.4646601 0.3949751 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= 360 RedAO= T EigKep= 1.49D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.555408628200 -936.555408628 1 9.335024853137e+02 -4.108822584564e+03 1.293767727364e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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. PT107.200S Fri May 5 11:12:34 2023 -24.66409 -24.65539 -24.65280 -19.16826 -19.14011 -19.13750 -19.13263 -19.13258 -19.12932 -19.12404 -19.11756 -6.87668 -1.21491 -1.17305 -1.16799 -1.06940 -1.03238 -1.02686 -1.02400 -1.02163 -1.01174 -1.00858 -0.99835 -0.60286 -0.58187 -0.55519 -0.54920 -0.54408 -0.53956 -0.53517 -0.53370 -0.52538 -0.52271 -0.51490 -0.50495 -0.44748 -0.43529 -0.43274 -0.42604 -0.42370 -0.41709 -0.41515 -0.40999 -0.40035 -0.39346 -0.39224 -0.38473 -0.38160 -0.36986 -0.34228 -0.33644 -0.33362 -0.32904 -0.32823 -0.32235 -0.31742 -0.00597 0.01898 0.02543 0.02744 0.06286 0.06457 0.07296 0.08380 0.09659 0.10234 0.11607 0.12995 0.13302 0.13455 0.14044 0.14188 0.15023 0.15629 0.16481 0.16876 0.17373 0.17437 0.17924 0.18700 0.19585 0.19946 0.20597 0.20897 0.21979 0.22270 0.22613 0.23277 0.23633 0.24068 0.24256 0.25412 0.26128 0.26254 0.26355 0.26883 0.27438 0.27544 0.27754 0.28309 0.28873 0.29615 0.29806 0.30492 0.31039 0.31219 0.32525 0.32886 0.33843 0.35582 0.37009 0.37256 0.38832 0.40024 0.41885 0.42795 0.43937 0.44219 0.44917 0.47325 0.49022 0.49714 0.51403 0.52035 0.52156 0.52666 0.54467 0.54775 0.56450 0.57239 0.57555 0.58406 0.58593 0.59863 0.61231 0.62168 0.64063 0.64988 0.65575 0.66600 0.68195 0.70279 0.73544 0.78301 0.93581 0.94421 0.94896 0.95651 0.95907 0.96613 0.97122 0.98925 0.99864 1.00395 1.01229 1.02848 1.03390 1.03976 1.05644 1.06323 1.06976 1.07593 1.08475 1.09602 1.09761 1.11293 1.12194 1.15107 1.16842 1.19899 1.21872 1.24445 1.26102 1.26478 1.28421 1.29340 1.30602 1.31539 1.32234 1.32906 1.32990 1.33768 1.34959 1.36255 1.36876 1.38368 1.39178 1.39485 1.40412 1.40869 1.42822 1.43848 1.44086 1.44996 1.46427 1.46786 1.48712 1.49427 1.50459 1.52111 1.53062 1.54575 1.56460 1.56653 1.57942 1.60143 1.61505 1.62358 1.64220 1.65667 1.66363 1.69653 1.70702 1.71793 1.74326 1.77140 1.78531 1.80182 1.82046 1.84160 1.87596 1.97158 2.00393 2.00981 2.02223 2.03519 2.04412 2.08044 2.12553 2.16226 2.19394 2.22988 2.24051 2.25096 2.28128 2.30555 2.31673 2.35064 2.35956 2.37843 2.39559 2.40293 2.42679 2.49853 2.53086 2.58194 2.60509 2.64113 2.66025 2.69333 2.69850 2.71419 2.72259 2.73541 2.75041 2.77814 2.80792 2.82762 2.89538 2.96016 3.07358 3.07863 3.09023 3.09718 3.10067 3.12164 3.13596 3.13881 3.14319 3.15832 3.16126 3.17271 3.18283 3.19335 3.24829 3.27255 3.30453 3.32651 3.32922 3.33403 3.34177 3.35873 3.36951 3.46259 3.62897 3.67232 3.69385 3.70229 3.72103 3.72893 3.74400 3.77484 3.79589 3.80023 3.81168 3.81974 3.83355 3.84213 3.87599 3.88245 3.89701 3.90427 3.91439 3.92385 3.93921 3.94694 3.94974 3.95626 3.96891 4.07895 4.23099 4.25336 4.38303 4.63771 4.65070 4.98810 5.00343 5.01198 5.02576 5.03564 5.05523 5.07995 5.13521 5.35496 5.37707 5.38628 5.39420 5.40984 5.46465 5.49353 5.56098 5.61740 5.63816 5.64157 5.65026 5.67025 5.70806 5.71521 5.75963 6.31583 6.32929 6.33989 6.41217 6.43361 6.43761 6.49744 6.61074 6.64301 14.54487 49.87303 49.88840 49.89224 49.90235 49.91648 49.92896 49.94067 49.99126 66.82493 66.84015 66.85103 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.964696 -0.391089 -0.412472 -0.430318 -0.935612 0.588601 0.628412 0.322575 0.355382 -0.903833 0.395663 -0.756546 0.434508 0.439124 0.339006 -0.667720 0.358458 -0.742054 0.392191 -0.666834 0.316213 0.361639 -0.616406 0.309120 0.299993 -0.718204 0.320864 0.414643 -0.00000 -1.2593 -1.8841 0.8446 2.4185 -60.1220 -97.4075 -81.5899 11.9794 -15.2694 5.4122 19.5845 -17.7010 -1.8834 11.9794 -15.2694 5.4122 3.6160 -13.1251 34.8083 -17.2737 12.8103 -37.1779 -26.9772 16.2173 -19.8640 -20.1314 -1341.5454 -1332.7219 -909.6441 85.0540 -236.9717 103.7425 63.9401 -67.9847 -49.6804 -509.2075 -418.2702 -379.4291 88.1435 18.8042 10.5416 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-214 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF183 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5554086 RMSD=1.739e-09 Dipole=-0.7215856,-0.4379945,-0.4391657 Quadrupole=-3.5876084,16.8427637,-13.2551553,9.9529601,-5.4072498,7.3177899 PG=C01 [X(B1F3H16O8)] 0 1.2784631467 -0.4299656743 0.9129613367 0 2.3035345983 -1.3059092128 1.251511936 0 0.6457090811 0.0625337153 2.0702812859 0 1.7818117419 0.6637472755 0.1566266176 0 0.307912026 -1.1482936815 0.0385487738 0 -0.0805625892 -2.0205169692 0.4143323141 0 -0.4967905634 -0.5842959357 -0.2818291625 0 0.9551338348 2.4138744451 -0.0358940661 0 -0.4081959293 2.4866773415 -1.8344383284 0 -1.7446606095 0.1749160681 -0.6746645888 0 -1.8429878239 0.78395256 0.0944641851 0 -0.8893732387 -3.2411980024 0.8747234044 0 -1.761410148 -3.0171230426 0.4664735908 0 -1.478716802 0.7569323435 -1.4292448264 0 -0.5898621065 -4.0483733512 0.4366471788 0 0.297185014 3.1098346329 -0.1954330327 0 0.7665202728 3.9450809986 -0.0758060754 0 -0.7088108431 1.8846071665 -2.5423957383 0 0.0907712433 1.3525201194 -2.7380579486 0 -1.5600260023 1.8657885476 1.5054802838 0 -0.9249934575 1.2740485941 1.9375890979 0 -0.9881528559 2.4759553182 0.9979840402 0 1.6487276445 0.3601133551 -2.7212335631 0 1.7982307503 0.3801224424 -1.762713292 0 1.4255393246 -0.5602136867 -2.9104812971 0 -3.1205038302 -2.2537579646 -0.3401164625 0 -3.8741370135 -2.1084548091 0.2453847758 0 -2.7533045862 -1.3632427838 -0.5118985904 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2785,-.43,.913;2.3035,-1.3059,1.2515;.6457,.0625,2.0703;1.7818,.6637,.1566;.3079,-1.1483,.0385;-.0806,-2.0205,.4143;-.4968,-.5843,-.2818;.9551,2.4139,-.0359;-.4082,2.4867,-1.8344;-1.7447,.1749,-.6747;-1.843,.784,.0945;-.8894,-3.2412,.8747;-1.7614,-3.0171,.4665;-1.4787,.7569,-1.4292;-.5899,-4.0484,.4366;.2972,3.1098,-.1954;.7665,3.9451,-.0758;-.7088,1.8846,-2.5424;.0908,1.3525,-2.7381;-1.56,1.8658,1.5055;-.925,1.274,1.9376;-.9882,2.476,.998;1.6487,.3601,-2.7212;1.7982,.3801,-1.7627;1.4255,-.5602,-2.9105;-3.1205,-2.2538,-.3401;-3.8741,-2.1085,.2454;-2.7533,-1.3632,-.5119; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CON #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=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 8h2O-BF3/ CONF183 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 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 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 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 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 372 A 360 A 360 560 372 56 56 945.0161833639 28 28 28 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) -0.0305586673 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.390203 0.000000 1.407950 2.300305 0.000000 1.421833 2.313118 2.305268 0.000000 1.490826 2.340648 2.389173 2.338764 0.000000 2.150683 2.625920 2.758394 3.277213 1.026109 0.000000 2.145430 3.273176 2.693718 2.634745 1.033577 1.649429 0.000000 3.015343 4.160816 3.171833 1.945098 3.621254 4.575937 3.340299 0.000000 4.347393 5.591090 4.715297 3.476140 4.151374 5.047684 3.442284 2.258037 0.000000 3.467811 4.721322 3.641596 3.655955 2.544133 2.962273 1.512581 3.565088 2.911263 0.000000 3.447752 4.785387 3.258514 3.627325 2.891898 3.327688 1.956003 3.240852 2.945940 0.985978 0.000000 3.550212 3.752595 3.834120 4.785341 2.552044 1.534991 2.924186 6.017580 6.354498 3.847331 4.209516 0.000000 4.016661 4.479767 4.225010 5.118519 2.820946 1.954787 2.842159 6.093252 6.116960 3.389925 3.820108 0.988598 0.000000 3.807453 5.074170 4.152356 3.626943 2.996055 3.614946 2.019811 3.257378 2.074178 0.989374 1.566880 4.651950 4.232866 0.000000 4.100047 4.069012 4.592924 5.282739 3.061853 2.090953 3.539026 6.661153 6.920818 4.517161 5.003877 0.965997 1.561055 5.230925 0.000000 3.836878 5.061411 3.813263 2.882951 4.264566 5.180252 3.779479 0.970932 1.890033 3.607290 3.173973 6.548952 6.497349 3.195664 7.240602 0.000000 4.514508 5.630016 4.437844 3.442672 5.115258 6.045341 4.706767 1.543296 2.568986 4.569333 4.102592 7.435597 7.426761 4.127612 8.123896 0.965517 0.000000 4.609338 5.800634 5.141154 3.870197 4.110169 4.938313 3.354191 3.054732 0.976761 2.735772 3.074220 6.163050 5.847069 1.761678 6.639963 2.832215 3.536413 0.000000 4.232943 5.280174 5.009206 3.422459 3.743096 4.619989 3.182695 3.029073 1.533561 3.002191 3.476474 5.925801 5.726550 2.128617 6.301719 3.097693 3.776982 0.980169 0.000000 3.698457 5.005124 2.904479 3.798972 3.837417 4.299161 3.213699 3.000377 3.587098 2.765171 1.800390 5.189310 4.996290 3.138277 6.087769 2.808913 3.498105 4.136450 4.582160 0.000000 2.967953 4.189305 1.988085 3.297134 3.315743 3.726599 2.926195 2.954440 3.995715 2.950223 2.116605 4.638793 4.612800 3.451027 5.540155 3.068161 3.748252 4.526564 4.785354 0.969608 0.000000 3.686347 5.020158 3.105468 3.415360 3.966797 4.624136 3.353281 2.202072 2.891208 2.943610 2.099991 5.719335 5.572642 3.014487 6.560533 1.864977 2.527891 3.600280 4.047739 0.978210 1.526901 0.000000 3.737472 4.357420 4.904408 2.896892 3.418988 4.299956 3.383172 3.451095 3.088627 3.967093 4.505538 5.687030 5.761618 3.406994 5.866707 3.970806 4.541868 2.813193 1.847263 5.516182 5.400365 5.026182 0.000000 2.843525 3.490500 4.015099 1.940252 2.793144 3.745993 2.896592 2.798011 3.051399 3.711878 4.107391 5.224294 5.401999 3.315354 5.491061 3.487239 4.076642 3.025993 2.193689 4.915911 4.680523 4.447235 0.970316 0.000000 3.828487 4.318463 5.079758 3.321470 3.208069 3.931312 3.256646 4.162900 3.715373 3.948349 4.638938 5.184040 5.253273 3.516197 5.237592 4.702545 5.363522 3.266204 2.338779 5.856603 5.691512 5.506390 0.965727 1.529870 0.000000 4.924158 5.731657 5.035830 5.726368 3.622081 3.140834 3.110365 6.204044 5.662273 2.811285 3.323942 2.725586 1.755121 3.598044 3.198148 6.361577 7.321504 5.271846 5.391443 4.776189 4.738526 5.357949 5.936970 5.758043 5.490116 0.000000 5.460062 6.310309 5.335958 6.299424 4.295838 3.798353 3.742657 6.622117 6.119939 3.254987 3.537565 3.253919 2.310449 4.093026 3.819205 6.695132 7.634406 5.808232 6.049775 4.768392 4.796075 5.469198 6.737706 6.511623 6.359490 0.965343 0.000000 4.376801 5.355794 4.500421 5.012274 3.117730 2.904042 2.398238 5.314669 4.697928 1.846561 2.409730 2.987252 2.162495 2.638416 3.576332 5.423473 6.384171 4.341820 4.518841 3.990034 4.037080 4.487198 5.218142 5.031931 4.884751 0.978449 1.544372 0.000000 BF3H16O8 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2268,1.6734,-.196;-.7597,2.8919,.2089;-.3714,1.5074,-1.5866;1.1519,1.5913,.1416;-.9182,.5812,.5468;-1.9416,.5622,.4749;-.5921,-.3748,.3277;2.4806,.4434,-.6953;2.6474,-1.538,.3746;-.2214,-1.7914,-.0514;.0419,-1.67,-.9938;-3.4436,.2728,.3468;-3.4138,-.7151,.3252;.6227,-1.9854,.4268;-3.9181,.5073,1.1549;2.9229,-.3398,-1.0609;3.7849,-.0328,-1.369;2.2349,-1.9885,1.1368;2.0981,-1.261,1.7793;.6514,-1.0299,-2.5623;.2077,-.1717,-2.4797;1.5468,-.8539,-2.21;1.7453,.3161,2.6741;1.5117,.8495,1.8979;.9138,.2141,3.1546;-2.9469,-2.4057,.261;-3.2599,-2.8541,-.5346;-1.9789,-2.3229,.1451; 0.5681345 0.4646601 0.3949751 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= 360 RedAO= T EigKep= 1.49D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.555408628199 -936.555408628 1 9.335024853137e+02 -4.108822584564e+03 1.293767727364e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.6935 161.15 0.0344 0.000 56 57 0.67625 56 58 0.10600 56 60 -0.10067 -936.272678232 2 Singlet-A 7.8049 158.85 0.0433 0.000 55 57 0.67577 55 59 -0.15830 3 Singlet-A 7.9103 156.74 0.0725 0.000 53 57 0.56811 53 59 0.15077 54 57 0.33025 4 Singlet-A 8.0160 154.67 0.0292 0.000 52 57 0.13921 53 57 -0.32216 54 57 0.54059 54 58 -0.17606 54 60 -0.10685 5 Singlet-A 8.0340 154.32 0.0964 0.000 52 57 0.63385 52 58 0.23079 54 57 -0.13533 6 Singlet-A 8.1763 151.64 0.0583 0.000 50 58 -0.10294 51 57 0.66183 51 58 -0.15928 7 Singlet-A 8.3324 148.80 0.0527 0.000 50 57 0.66227 50 58 -0.13346 51 58 -0.13791 8 Singlet-A 8.5525 144.97 0.0019 0.000 56 57 -0.11049 56 58 0.68318 9 Singlet-A 8.6451 143.41 0.0026 0.000 55 58 0.68789 10 Singlet-A 8.6687 143.03 0.0033 0.000 56 59 0.65938 56 60 -0.12572 11 Singlet-A 8.7353 141.93 0.0187 0.000 53 57 -0.11920 53 58 -0.23038 54 57 0.21749 54 58 0.47652 54 59 0.14719 54 60 0.16344 54 61 -0.13884 55 59 0.20880 12 Singlet-A 8.7554 141.61 0.0286 0.000 54 58 -0.15472 55 57 0.14458 55 59 0.62817 56 60 -0.10547 13 Singlet-A 8.8076 140.77 0.0268 0.000 56 59 0.15161 56 60 0.64075 56 63 -0.11800 14 Singlet-A 8.8531 140.05 0.0128 0.000 52 57 0.20450 52 58 -0.41032 52 62 -0.10860 53 58 0.43125 53 59 -0.10090 54 58 0.20444 15 Singlet-A 8.8741 139.72 0.0059 0.000 52 58 -0.30003 52 59 0.11455 53 57 -0.13255 53 58 -0.15643 53 59 0.44254 53 60 -0.12633 54 59 0.26267 56 59 0.11670 16 Singlet-A 8.8842 139.56 0.0168 0.000 52 57 -0.14655 52 58 0.33962 53 57 -0.11912 53 58 0.42307 53 59 0.26662 54 58 0.19324 54 59 0.14862 17 Singlet-A 8.9201 138.99 0.0079 0.000 49 57 0.18827 50 57 0.17793 50 58 0.15819 51 57 0.16909 51 58 0.57515 55 60 -0.14200 18 Singlet-A 8.9320 138.81 0.0191 0.000 51 58 0.14181 55 60 0.66890 19 Singlet-A 9.0051 137.68 0.0033 0.000 49 57 0.11894 50 58 0.13755 53 58 0.14622 53 59 -0.24142 54 58 -0.28884 54 59 0.40336 54 60 0.28669 54 61 -0.13031 20 Singlet-A 9.0644 136.78 0.0169 0.000 49 57 0.58332 51 58 -0.15580 51 59 -0.12588 53 59 0.13117 53 60 0.11434 54 59 -0.17694 PT4852.300S Fri May 5 11:22:42 2023 -24.66409 -24.65539 -24.65280 -19.16826 -19.14011 -19.13750 -19.13263 -19.13258 -19.12932 -19.12404 -19.11756 -6.87668 -1.21491 -1.17305 -1.16799 -1.06940 -1.03238 -1.02686 -1.02400 -1.02163 -1.01174 -1.00858 -0.99835 -0.60286 -0.58187 -0.55519 -0.54920 -0.54408 -0.53956 -0.53517 -0.53370 -0.52538 -0.52271 -0.51490 -0.50495 -0.44748 -0.43529 -0.43274 -0.42604 -0.42370 -0.41709 -0.41515 -0.40999 -0.40035 -0.39346 -0.39224 -0.38473 -0.38160 -0.36986 -0.34228 -0.33644 -0.33362 -0.32904 -0.32823 -0.32235 -0.31742 -0.00597 0.01898 0.02543 0.02744 0.06286 0.06457 0.07296 0.08380 0.09659 0.10234 0.11607 0.12995 0.13302 0.13455 0.14044 0.14188 0.15023 0.15629 0.16481 0.16876 0.17373 0.17437 0.17924 0.18700 0.19585 0.19946 0.20597 0.20897 0.21979 0.22270 0.22613 0.23277 0.23633 0.24068 0.24256 0.25412 0.26128 0.26254 0.26355 0.26883 0.27438 0.27544 0.27754 0.28309 0.28873 0.29615 0.29806 0.30492 0.31039 0.31219 0.32525 0.32886 0.33843 0.35582 0.37009 0.37256 0.38832 0.40024 0.41885 0.42795 0.43937 0.44219 0.44917 0.47325 0.49022 0.49714 0.51403 0.52035 0.52156 0.52666 0.54467 0.54775 0.56450 0.57239 0.57555 0.58406 0.58593 0.59863 0.61231 0.62168 0.64063 0.64988 0.65575 0.66600 0.68195 0.70279 0.73544 0.78301 0.93581 0.94421 0.94896 0.95651 0.95907 0.96613 0.97122 0.98925 0.99864 1.00395 1.01229 1.02848 1.03390 1.03976 1.05644 1.06323 1.06976 1.07593 1.08475 1.09602 1.09761 1.11293 1.12194 1.15107 1.16842 1.19899 1.21872 1.24445 1.26102 1.26478 1.28421 1.29340 1.30602 1.31539 1.32234 1.32906 1.32990 1.33768 1.34959 1.36255 1.36876 1.38368 1.39178 1.39485 1.40412 1.40869 1.42822 1.43848 1.44086 1.44996 1.46427 1.46786 1.48712 1.49427 1.50459 1.52111 1.53062 1.54575 1.56460 1.56653 1.57942 1.60143 1.61505 1.62358 1.64220 1.65667 1.66363 1.69653 1.70702 1.71793 1.74326 1.77140 1.78531 1.80182 1.82046 1.84160 1.87596 1.97158 2.00393 2.00981 2.02223 2.03519 2.04412 2.08044 2.12553 2.16226 2.19394 2.22988 2.24051 2.25096 2.28128 2.30555 2.31673 2.35064 2.35956 2.37843 2.39559 2.40293 2.42679 2.49853 2.53086 2.58194 2.60509 2.64113 2.66025 2.69333 2.69850 2.71419 2.72259 2.73541 2.75041 2.77814 2.80792 2.82762 2.89538 2.96016 3.07358 3.07863 3.09023 3.09718 3.10067 3.12164 3.13596 3.13881 3.14319 3.15832 3.16126 3.17271 3.18283 3.19335 3.24829 3.27255 3.30453 3.32651 3.32922 3.33403 3.34177 3.35873 3.36951 3.46259 3.62897 3.67232 3.69385 3.70229 3.72103 3.72893 3.74400 3.77484 3.79589 3.80023 3.81168 3.81974 3.83355 3.84213 3.87599 3.88245 3.89701 3.90427 3.91439 3.92385 3.93921 3.94694 3.94974 3.95626 3.96891 4.07895 4.23099 4.25336 4.38303 4.63771 4.65070 4.98810 5.00343 5.01198 5.02576 5.03564 5.05523 5.07995 5.13521 5.35496 5.37707 5.38628 5.39420 5.40984 5.46465 5.49353 5.56098 5.61740 5.63816 5.64157 5.65026 5.67025 5.70806 5.71521 5.75963 6.31583 6.32929 6.33989 6.41217 6.43361 6.43761 6.49744 6.61074 6.64301 14.54487 49.87303 49.88840 49.89224 49.90235 49.91648 49.92896 49.94067 49.99126 66.82493 66.84015 66.85103 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.964696 -0.391089 -0.412472 -0.430318 -0.935612 0.588601 0.628412 0.322575 0.355382 -0.903833 0.395663 -0.756546 0.434508 0.439124 0.339006 -0.667720 0.358458 -0.742054 0.392191 -0.666834 0.316213 0.361639 -0.616406 0.309120 0.299993 -0.718204 0.320864 0.414643 -0.00000 -1.2593 -1.8841 0.8446 2.4185 -60.1220 -97.4075 -81.5899 11.9794 -15.2694 5.4122 19.5845 -17.7010 -1.8834 11.9794 -15.2694 5.4122 3.6160 -13.1251 34.8083 -17.2737 12.8103 -37.1779 -26.9772 16.2173 -19.8640 -20.1314 -1341.5454 -1332.7219 -909.6441 85.0540 -236.9717 103.7425 63.9401 -67.9847 -49.6804 -509.2075 -418.2702 -379.4291 88.1435 18.8042 10.5416 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-214 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/ CONF183 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5554086 RMSD=1.739e-09 PG=C01 [X(B1F3H16O8)] 0 1.2784631467 -0.4299656743 0.9129613367 0 2.3035345983 -1.3059092128 1.251511936 0 0.6457090811 0.0625337153 2.0702812859 0 1.7818117419 0.6637472755 0.1566266176 0 0.307912026 -1.1482936815 0.0385487738 0 -0.0805625892 -2.0205169692 0.4143323141 0 -0.4967905634 -0.5842959357 -0.2818291625 0 0.9551338348 2.4138744451 -0.0358940661 0 -0.4081959293 2.4866773415 -1.8344383284 0 -1.7446606095 0.1749160681 -0.6746645888 0 -1.8429878239 0.78395256 0.0944641851 0 -0.8893732387 -3.2411980024 0.8747234044 0 -1.761410148 -3.0171230426 0.4664735908 0 -1.478716802 0.7569323435 -1.4292448264 0 -0.5898621065 -4.0483733512 0.4366471788 0 0.297185014 3.1098346329 -0.1954330327 0 0.7665202728 3.9450809986 -0.0758060754 0 -0.7088108431 1.8846071665 -2.5423957383 0 0.0907712433 1.3525201194 -2.7380579486 0 -1.5600260023 1.8657885476 1.5054802838 0 -0.9249934575 1.2740485941 1.9375890979 0 -0.9881528559 2.4759553182 0.9979840402 0 1.6487276445 0.3601133551 -2.7212335631 0 1.7982307503 0.3801224424 -1.762713292 0 1.4255393246 -0.5602136867 -2.9104812971 0 -3.1205038302 -2.2537579646 -0.3401164625 0 -3.8741370135 -2.1084548091 0.2453847758 0 -2.7533045862 -1.3632427838 -0.5118985904 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2785,-.43,.913;2.3035,-1.3059,1.2515;.6457,.0625,2.0703;1.7818,.6637,.1566;.3079,-1.1483,.0385;-.0806,-2.0205,.4143;-.4968,-.5843,-.2818;.9551,2.4139,-.0359;-.4082,2.4867,-1.8344;-1.7447,.1749,-.6747;-1.843,.784,.0945;-.8894,-3.2412,.8747;-1.7614,-3.0171,.4665;-1.4787,.7569,-1.4292;-.5899,-4.0484,.4366;.2972,3.1098,-.1954;.7665,3.9451,-.0758;-.7088,1.8846,-2.5424;.0908,1.3525,-2.7381;-1.56,1.8658,1.5055;-.925,1.274,1.9376;-.9882,2.476,.998;1.6487,.3601,-2.7212;1.7982,.3801,-1.7627;1.4255,-.5602,-2.9105;-3.1205,-2.2538,-.3401;-3.8741,-2.1085,.2454;-2.7533,-1.3632,-.5119; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CON #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 8h2O-BF3/ CONF183 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 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 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 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 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 684 A 612 A 612 872 684 56 56 945.0161833639 28 28 28 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) -0.0305586673 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.390203 0.000000 1.407950 2.300305 0.000000 1.421833 2.313118 2.305268 0.000000 1.490826 2.340648 2.389173 2.338764 0.000000 2.150683 2.625920 2.758394 3.277213 1.026109 0.000000 2.145430 3.273176 2.693718 2.634745 1.033577 1.649429 0.000000 3.015343 4.160816 3.171833 1.945098 3.621254 4.575937 3.340299 0.000000 4.347393 5.591090 4.715297 3.476140 4.151374 5.047684 3.442284 2.258037 0.000000 3.467811 4.721322 3.641596 3.655955 2.544133 2.962273 1.512581 3.565088 2.911263 0.000000 3.447752 4.785387 3.258514 3.627325 2.891898 3.327688 1.956003 3.240852 2.945940 0.985978 0.000000 3.550212 3.752595 3.834120 4.785341 2.552044 1.534991 2.924186 6.017580 6.354498 3.847331 4.209516 0.000000 4.016661 4.479767 4.225010 5.118519 2.820946 1.954787 2.842159 6.093252 6.116960 3.389925 3.820108 0.988598 0.000000 3.807453 5.074170 4.152356 3.626943 2.996055 3.614946 2.019811 3.257378 2.074178 0.989374 1.566880 4.651950 4.232866 0.000000 4.100047 4.069012 4.592924 5.282739 3.061853 2.090953 3.539026 6.661153 6.920818 4.517161 5.003877 0.965997 1.561055 5.230925 0.000000 3.836878 5.061411 3.813263 2.882951 4.264566 5.180252 3.779479 0.970932 1.890033 3.607290 3.173973 6.548952 6.497349 3.195664 7.240602 0.000000 4.514508 5.630016 4.437844 3.442672 5.115258 6.045341 4.706767 1.543296 2.568986 4.569333 4.102592 7.435597 7.426761 4.127612 8.123896 0.965517 0.000000 4.609338 5.800634 5.141154 3.870197 4.110169 4.938313 3.354191 3.054732 0.976761 2.735772 3.074220 6.163050 5.847069 1.761678 6.639963 2.832215 3.536413 0.000000 4.232943 5.280174 5.009206 3.422459 3.743096 4.619989 3.182695 3.029073 1.533561 3.002191 3.476474 5.925801 5.726550 2.128617 6.301719 3.097693 3.776982 0.980169 0.000000 3.698457 5.005124 2.904479 3.798972 3.837417 4.299161 3.213699 3.000377 3.587098 2.765171 1.800390 5.189310 4.996290 3.138277 6.087769 2.808913 3.498105 4.136450 4.582160 0.000000 2.967953 4.189305 1.988085 3.297134 3.315743 3.726599 2.926195 2.954440 3.995715 2.950223 2.116605 4.638793 4.612800 3.451027 5.540155 3.068161 3.748252 4.526564 4.785354 0.969608 0.000000 3.686347 5.020158 3.105468 3.415360 3.966797 4.624136 3.353281 2.202072 2.891208 2.943610 2.099991 5.719335 5.572642 3.014487 6.560533 1.864977 2.527891 3.600280 4.047739 0.978210 1.526901 0.000000 3.737472 4.357420 4.904408 2.896892 3.418988 4.299956 3.383172 3.451095 3.088627 3.967093 4.505538 5.687030 5.761618 3.406994 5.866707 3.970806 4.541868 2.813193 1.847263 5.516182 5.400365 5.026182 0.000000 2.843525 3.490500 4.015099 1.940252 2.793144 3.745993 2.896592 2.798011 3.051399 3.711878 4.107391 5.224294 5.401999 3.315354 5.491061 3.487239 4.076642 3.025993 2.193689 4.915911 4.680523 4.447235 0.970316 0.000000 3.828487 4.318463 5.079758 3.321470 3.208069 3.931312 3.256646 4.162900 3.715373 3.948349 4.638938 5.184040 5.253273 3.516197 5.237592 4.702545 5.363522 3.266204 2.338779 5.856603 5.691512 5.506390 0.965727 1.529870 0.000000 4.924158 5.731657 5.035830 5.726368 3.622081 3.140834 3.110365 6.204044 5.662273 2.811285 3.323942 2.725586 1.755121 3.598044 3.198148 6.361577 7.321504 5.271846 5.391443 4.776189 4.738526 5.357949 5.936970 5.758043 5.490116 0.000000 5.460062 6.310309 5.335958 6.299424 4.295838 3.798353 3.742657 6.622117 6.119939 3.254987 3.537565 3.253919 2.310449 4.093026 3.819205 6.695132 7.634406 5.808232 6.049775 4.768392 4.796075 5.469198 6.737706 6.511623 6.359490 0.965343 0.000000 4.376801 5.355794 4.500421 5.012274 3.117730 2.904042 2.398238 5.314669 4.697928 1.846561 2.409730 2.987252 2.162495 2.638416 3.576332 5.423473 6.384171 4.341820 4.518841 3.990034 4.037080 4.487198 5.218142 5.031931 4.884751 0.978449 1.544372 0.000000 BF3H16O8 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2268,1.6734,-.196;-.7597,2.8919,.2089;-.3714,1.5074,-1.5866;1.1519,1.5913,.1416;-.9182,.5812,.5468;-1.9416,.5622,.4749;-.5921,-.3748,.3277;2.4806,.4434,-.6953;2.6474,-1.538,.3746;-.2214,-1.7914,-.0514;.0419,-1.67,-.9938;-3.4436,.2728,.3468;-3.4138,-.7151,.3252;.6227,-1.9854,.4268;-3.9181,.5073,1.1549;2.9229,-.3398,-1.0609;3.7849,-.0328,-1.369;2.2349,-1.9885,1.1368;2.0981,-1.261,1.7793;.6514,-1.0299,-2.5623;.2077,-.1717,-2.4797;1.5468,-.8539,-2.21;1.7453,.3161,2.6741;1.5117,.8495,1.8979;.9138,.2141,3.1546;-2.9469,-2.4057,.261;-3.2599,-2.8541,-.5346;-1.9789,-2.3229,.1451; 0.5681345 0.4646601 0.3949751 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= 612 RedAO= T EigKep= 3.86D-05 NBF= 612 NBsUse= 612 1.00D-06 EigRej= -1.00D+00 NBFU= 612 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= 684 684 684 684 684 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.561569447875 -936.599491237372 -0.037921789497 -936.599666879635 -0.000175642263 -936.599823198137 -0.000156318502 -936.599833580621 -0.000010382485 -936.599834467299 -0.000000886677 -936.599834499173 -0.000000031874 -936.599834509650 -0.000000010477 -936.599834509703 -0.000000000053 -936.599834509718 -0.000000000015 -936.599834510 10 9.333765509389e+02 -4.109152945417e+03 1.294179596710e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414629834 LenY= 1414161294 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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