Gaussian 16 GINC-CIBELES2-173 LAMSABHI Optimization 8h2O-BF3/ CONF48 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:.6328,-1.6185,-.5477;-.3842,-2.3219,-1.1859;1.7531,-2.4201,-.3642;.9851,-.5005,-1.3103;.136,-1.2081,.8051;.7072,-.4621,1.2673;-.875,-.9423,.8893;-.0291,1.5623,-2.0402;-2.2145,-.7687,-2.0178;-2.264,-.5652,1.0511;-2.5583,-.3747,.1386;1.4768,.6248,1.8393;1.0279,1.4124,1.4588;-2.2889,.3095,1.5144;2.3482,.5612,1.3877;-.7921,2.0509,-1.7147;-1.5037,1.3829,-1.6926;-2.6756,-.0151,-1.632;-3.5225,.0229,-2.0891;-.0684,2.6082,.8009;-.3331,2.4205,-.1353;.2165,3.5275,.8189;3.8323,.252,.487;3.5161,.3035,-.4212;3.9777,-.6902,.6266;-2.2692,1.861,2.2151;-3.0226,2.3167,1.8264;-1.4893,2.2254,1.7434; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084097/Gau-8583.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084097/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CONF48 #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/ CONF48 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 R28 R29 1 1 1 1 5 5 6 7 8 9 10 10 11 12 12 13 14 15 16 16 17 18 20 20 20 23 23 26 26 2 3 4 5 6 7 12 10 16 18 11 14 18 13 15 20 26 23 17 21 18 19 21 22 28 24 25 27 28 1.3916 1.3897 1.3984 1.4985 1.0471 1.0487 1.4493 1.4484 0.9627 0.9641 0.9775 0.9902 1.8105 0.9832 0.9836 1.7506 1.7025 1.7633 0.9762 1.6858 1.8253 0.9632 0.9908 0.9626 1.7475 0.9631 0.9634 0.9624 0.9816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 17 9 9 9 11 11 17 13 13 13 21 21 22 15 15 24 14 14 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 18 18 18 20 20 20 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 21 21 11 17 19 17 19 19 21 22 28 22 28 28 24 25 25 27 28 28 110.9861 109.7682 108.0687 109.2703 107.818 110.9121 114.375 117.4808 108.0562 103.6016 107.8439 104.8924 101.8659 103.9312 106.1829 103.7736 102.2511 109.1057 101.8351 106.1615 105.161 98.2232 121.9327 121.2361 113.1379 117.3822 99.025 106.1204 104.5318 116.093 101.2995 102.9753 103.7953 104.8424 98.6054 104.6082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 5 10 12 10 12 16 16 20 5 5 10 12 10 12 16 16 20 6 7 11 13 14 15 17 21 28 6 7 11 13 14 15 17 21 28 12 10 18 20 26 23 18 20 26 12 10 18 20 26 23 18 20 26 8 8 1 2 6 1 1 1 2 8 8 1 2 6 1 1 1 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 176.49 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 181.032 167.1676 172.0297 178.0373 172.9002 173.2903 178.4216 170.6455 179.6098 181.5681 185.116 170.9797 176.1847 182.2695 181.4788 180.869 178.942 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 7 14 14 14 7 7 11 11 6 6 6 15 15 15 6 6 13 13 8 8 8 21 21 21 8 8 8 17 17 17 13 13 21 21 22 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 5 5 5 5 5 5 10 10 10 10 12 12 12 12 18 18 18 18 18 18 26 26 26 26 20 20 20 20 20 20 23 23 23 23 18 18 18 18 18 18 20 20 20 20 20 20 26 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 9 17 19 9 17 19 27 28 27 28 21 22 28 21 22 28 24 25 24 25 9 11 19 9 11 19 13 22 28 13 22 28 14 27 14 27 14 27 -164.2093 -35.9492 75.7537 -155.9862 -43.8443 84.4157 -18.2828 -129.2344 113.1554 2.2038 86.7472 -22.9772 -44.7234 -154.4479 42.8521 -64.4706 159.7735 152.9978 45.6751 -90.0808 144.6902 37.4782 35.9434 -71.2686 -41.432 -168.0988 66.6796 65.986 -60.6807 174.0977 56.638 -49.7152 -49.1386 -155.4917 -5.0883 99.1975 -124.2632 -111.6119 -7.3262 129.2131 -28.4063 102.0133 -134.4946 80.7809 -148.7995 -25.3075 -61.9471 -168.3424 53.8211 -52.5741 170.9826 64.5873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 560 372 941.9022906916 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= 1.52D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 32 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00127 0.00156 0.00240 0.00277 0.00332 0.00394 0.00463 0.00564 0.00689 0.00823 0.01059 0.01069 0.01189 0.01433 0.01765 0.02305 0.02732 0.02889 0.03090 0.03265 0.03725 0.03966 0.04238 0.04622 0.04747 0.04930 0.05140 0.05286 0.05497 0.05973 0.06107 0.06396 0.06619 0.06656 0.06738 0.07185 0.07435 0.07734 0.07905 0.08048 0.08332 0.08551 0.08948 0.09836 0.10542 0.10871 0.11623 0.11717 0.12230 0.12373 0.12959 0.14231 0.15134 0.20227 0.24095 0.25400 0.27199 0.31762 0.36619 0.39081 0.39964 0.43460 0.46340 0.47624 0.48102 0.49010 0.49884 0.50525 0.51510 0.52026 0.54512 0.54654 0.54805 0.54899 0.54945 0.55141 0.55775 0.60000 -1.15635106e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.65500 2.63517 2.69779 2.80963 1.95709 1.96527 2.84081 2.81059 1.83280 1.83371 1.84944 1.86663 3.45220 1.85986 1.85478 3.35477 3.30154 3.45751 1.84757 3.27395 3.51457 1.82439 1.86948 1.82370 3.34165 1.83381 1.82506 1.82374 1.85788 1.93838 1.90586 1.89245 1.89617 1.91073 1.92033 2.02753 2.04246 1.89475 1.80421 1.87669 1.85032 1.80654 1.78935 1.84095 1.80226 1.77460 1.96810 1.68669 1.77455 1.85367 1.61423 2.23308 2.20043 1.79491 2.10318 1.68045 1.85991 1.88474 2.10982 1.61105 1.94101 1.82884 1.93341 1.74245 1.83876 3.11728 3.16280 2.79113 2.96014 3.05026 2.88941 2.89835 3.00595 2.97141 3.12859 3.17669 3.14945 3.06146 3.14420 3.09374 3.18536 3.13207 3.06933 -2.64319 -0.36641 1.52278 -2.48362 -0.55988 1.71691 -0.41089 -2.36539 1.93195 -0.02255 1.65808 -0.25068 -0.67460 -2.58335 0.69072 -1.08384 2.67330 2.59548 0.82092 -1.70512 2.70477 0.77427 0.79954 -1.13096 -0.75647 -2.82379 1.14850 1.08423 -0.98308 2.98920 0.38609 -1.44357 -1.44655 3.00698 -0.17577 1.51525 -2.23310 -2.00379 -0.31277 2.22206 -0.19006 2.02594 -1.92192 1.70392 -2.36327 -0.02794 -1.17554 3.11943 0.64741 -1.34080 2.81786 0.82964 0.00000 0.00002 -0.00003 0.00002 -0.00002 -0.00002 -0.00002 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00011 -0.00004 -0.00009 0.00017 0.00003 0.00002 -0.00006 0.00010 -0.00000 0.00001 0.00000 0.00004 0.00029 -0.00001 -0.00003 0.00031 -0.00008 0.00047 0.00002 0.00020 0.00013 0.00002 0.00002 0.00001 0.00006 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00003 -0.00009 0.00010 -0.00003 -0.00002 -0.00008 0.00002 -0.00009 0.00010 -0.00029 -0.00009 0.00031 0.00010 -0.00003 0.00004 -0.00060 0.00003 0.00011 -0.00041 0.00001 0.00001 0.00019 -0.00002 -0.00004 0.00008 -0.00058 -0.00002 -0.00004 0.00052 0.00016 0.00019 0.00002 -0.00003 0.00015 -0.00002 0.00001 0.00016 -0.00025 0.00002 0.00018 -0.00026 0.00017 0.00004 0.00006 -0.00016 0.00008 -0.00015 -0.00004 0.00008 -0.00038 -0.00000 -0.00005 0.00006 0.00032 0.00012 0.00039 0.00019 0.00029 0.00010 -0.00003 0.00012 -0.00015 0.00000 -0.00028 -0.00038 -0.00013 -0.00024 -0.00037 0.00004 -0.00027 -0.00071 -0.00030 -0.00061 0.00027 0.00021 0.00027 0.00020 0.00037 0.00040 0.00019 0.00060 0.00063 0.00042 -0.00008 -0.00014 -0.00036 -0.00042 -0.00069 -0.00059 -0.00029 -0.00008 0.00001 0.00031 -0.00015 -0.00011 0.00049 -0.00039 -0.00035 0.00025 -0.00012 -0.00016 -0.00035 -0.00039 -0.00003 -0.00007 -0.00002 0.00003 -0.00007 -0.00001 -0.00002 -0.00005 -0.00012 -0.00002 0.00000 -0.00000 0.00000 0.00001 0.00006 -0.00001 -0.00001 -0.00007 -0.00003 0.00012 0.00000 0.00004 -0.00002 -0.00001 -0.00001 -0.00000 -0.00011 0.00001 -0.00001 0.00000 0.00002 -0.00004 0.00004 -0.00002 -0.00002 0.00002 0.00002 0.00004 0.00004 0.00002 -0.00002 0.00021 -0.00000 0.00011 0.00010 -0.00001 -0.00001 0.00007 -0.00006 0.00003 -0.00002 -0.00002 0.00013 -0.00000 -0.00010 0.00010 -0.00000 -0.00016 -0.00001 0.00005 0.00004 -0.00010 -0.00008 -0.00002 -0.00019 0.00012 -0.00005 -0.00014 0.00006 -0.00017 -0.00020 -0.00035 -0.00019 -0.00001 0.00011 0.00013 0.00010 0.00018 0.00004 -0.00009 -0.00023 -0.00004 0.00004 0.00012 0.00005 -0.00014 -0.00002 -0.00009 0.00003 -0.00009 0.00003 0.00015 0.00007 0.00027 0.00020 -0.00019 -0.00022 -0.00026 -0.00030 0.00001 0.00003 0.00000 0.00019 0.00020 0.00018 -0.00027 -0.00017 -0.00023 -0.00012 0.00007 0.00001 0.00009 0.00018 0.00012 0.00019 0.00014 0.00024 0.00004 0.00013 0.00013 0.00018 0.00025 0.00007 0.00012 0.00019 -0.00010 -0.00001 0.00001 -0.00008 0.00001 0.00003 -0.00016 -0.00001 -0.00009 0.00006 -0.00004 0.00011 0.00009 -0.00001 -0.00016 0.00017 0.00001 -0.00003 -0.00018 0.00008 0.00000 0.00001 0.00001 0.00005 0.00036 -0.00002 -0.00004 0.00024 -0.00011 0.00059 0.00002 0.00024 0.00011 0.00001 0.00001 0.00001 -0.00004 -0.00000 0.00001 0.00002 0.00002 -0.00004 0.00007 -0.00011 0.00008 -0.00001 0.00000 -0.00004 0.00007 -0.00007 0.00008 -0.00008 -0.00010 0.00042 0.00020 -0.00004 0.00003 -0.00053 -0.00003 0.00014 -0.00042 -0.00001 0.00014 0.00019 -0.00012 0.00005 0.00008 -0.00073 -0.00003 0.00001 0.00056 0.00006 0.00011 -0.00000 -0.00022 0.00027 -0.00007 -0.00013 0.00023 -0.00042 -0.00018 -0.00017 -0.00045 0.00016 0.00014 0.00019 -0.00005 0.00026 -0.00011 -0.00013 -0.00015 -0.00042 0.00004 0.00008 0.00011 0.00018 0.00010 0.00030 0.00022 0.00020 0.00012 0.00011 0.00019 0.00012 0.00020 -0.00046 -0.00061 -0.00039 -0.00053 -0.00036 0.00007 -0.00027 -0.00052 -0.00010 -0.00043 0.00000 0.00004 0.00004 0.00008 0.00044 0.00041 0.00028 0.00078 0.00074 0.00062 0.00007 0.00010 -0.00033 -0.00029 -0.00056 -0.00041 -0.00004 -0.00001 0.00013 0.00050 -0.00025 -0.00012 0.00050 -0.00046 -0.00034 0.00028 -0.00028 -0.00017 -0.00044 -0.00033 -0.00007 0.00004 2.65508 2.63516 2.69762 2.80980 1.95710 1.96525 2.84063 2.81067 1.83280 1.83372 1.84945 1.86668 3.45256 1.85984 1.85474 3.35500 3.30143 3.45810 1.84759 3.27419 3.51468 1.82440 1.86948 1.82370 3.34161 1.83381 1.82507 1.82376 1.85790 1.93835 1.90593 1.89234 1.89625 1.91072 1.92033 2.02749 2.04252 1.89468 1.80430 1.87661 1.85023 1.80696 1.78954 1.84091 1.80228 1.77407 1.96807 1.68682 1.77412 1.85366 1.61437 2.23327 2.20031 1.79496 2.10325 1.67971 1.85988 1.88475 2.11038 1.61111 1.94113 1.82884 1.93319 1.74271 1.83869 3.11715 3.16302 2.79071 2.95996 3.05009 2.88896 2.89852 3.00610 2.97160 3.12854 3.17694 3.14934 3.06133 3.14405 3.09332 3.18540 3.13215 3.06944 -2.64301 -0.36631 1.52307 -2.48341 -0.55967 1.71703 -0.41077 -2.36520 1.93207 -0.02236 1.65761 -0.25128 -0.67499 -2.58388 0.69036 -1.08377 2.67303 2.59497 0.82083 -1.70555 2.70477 0.77431 0.79958 -1.13088 -0.75603 -2.82338 1.14878 1.08501 -0.98234 2.98982 0.38615 -1.44347 -1.44688 3.00669 -0.17633 1.51484 -2.23314 -2.00380 -0.31264 2.22257 -0.19031 2.02581 -1.92142 1.70345 -2.36361 -0.02766 -1.17583 3.11926 0.64697 -1.34113 2.81778 0.82968 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000008 0.001338 0.000412 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.621554e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 5 5 6 7 8 9 10 10 11 12 12 13 14 15 16 16 17 18 20 20 20 23 23 26 26 2 3 4 5 6 7 12 10 16 18 11 14 18 13 15 20 26 23 17 21 18 19 21 22 28 24 25 27 28 1.405 1.3945 1.4276 1.4868 1.0356 1.04 1.5033 1.4873 0.9699 0.9704 0.9787 0.9878 1.8268 0.9842 0.9815 1.7753 1.7471 1.8296 0.9777 1.7325 1.8598 0.9654 0.9893 0.9651 1.7683 0.9704 0.9658 0.9651 0.9831 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 17 9 9 9 11 11 17 13 13 13 21 21 22 15 15 24 14 14 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 18 18 18 20 20 20 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 21 21 11 17 19 17 19 19 21 22 28 22 28 28 24 25 25 27 28 28 111.0612 109.1978 108.4292 108.6425 109.477 110.0268 116.169 117.0241 108.5614 103.3738 107.5265 106.0158 103.507 102.5222 105.4786 103.2617 101.6773 112.7639 96.64 101.6739 106.2076 92.4884 127.9461 126.0754 102.8409 120.5032 96.2826 106.5651 107.9876 120.884 92.3065 111.2118 104.785 110.7762 99.835 105.3531 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 5 5 10 12 10 12 16 16 20 5 5 10 12 10 12 16 16 6 7 11 13 14 15 17 21 28 6 7 11 13 14 15 17 21 12 10 18 20 26 23 18 20 26 12 10 18 20 26 23 18 20 8 8 1 2 6 1 1 1 2 8 8 1 2 6 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 178.6072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.2151 159.9197 169.6034 174.7671 165.5511 166.0635 172.2284 170.2494 179.2552 182.0107 180.4501 175.4087 180.1494 177.2582 182.5078 179.4544 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 7 14 14 14 7 7 11 11 6 6 6 15 15 15 6 6 13 13 8 8 8 21 21 21 8 8 8 17 17 17 13 13 21 21 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 20 20 20 20 20 5 5 5 5 5 5 10 10 10 10 12 12 12 12 18 18 18 18 18 18 26 26 26 26 20 20 20 20 20 20 23 23 23 23 18 18 18 18 18 18 20 20 20 20 20 20 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 9 17 19 9 17 19 27 28 27 28 21 22 28 21 22 28 24 25 24 25 9 11 19 9 11 19 13 22 28 13 22 28 14 27 14 27 14 -151.4436 -20.9936 87.2488 -142.3012 -32.0785 98.3715 -23.542 -135.5271 110.6928 -1.2923 95.0008 -14.3628 -38.6515 -148.0151 39.5753 -62.0995 153.1689 148.7103 47.0355 -97.6961 154.9717 44.3625 45.8102 -64.799 -43.3427 -161.7912 65.804 62.1219 -56.3266 171.2686 22.1211 -82.7103 -82.8813 172.2873 -10.071 86.8175 -127.9473 -114.8088 -17.9203 127.3149 -10.8897 116.0775 -110.1179 97.6271 -135.4056 -1.601 -67.3537 178.7301 37.0941 -76.8222 161.4514 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0294081468 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 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:.6328,-1.6185,-.5477;-.3842,-2.3219,-1.1859;1.7531,-2.4201,-.3642;.9852,-.5005,-1.3103;.136,-1.2081,.8051;.7072,-.4621,1.2673;-.8749,-.9423,.8893;-.0291,1.5623,-2.0402;-2.2145,-.7687,-2.0178;-2.264,-.5652,1.0511;-2.5583,-.3747,.1385;1.4768,.6248,1.8392;1.0279,1.4125,1.4588;-2.2889,.3095,1.5144;2.3482,.5612,1.3877;-.7921,2.0509,-1.7147;-1.5037,1.3829,-1.6926;-2.6756,-.0151,-1.632;-3.5225,.0229,-2.0891;-.0684,2.6082,.8009;-.3331,2.4205,-.1353;.2165,3.5275,.8189;3.8323,.2519,.487;3.5161,.3035,-.4212;3.9777,-.6902,.6266;-2.2692,1.861,2.2151;-3.0226,2.3167,1.8265;-1.4893,2.2254,1.7434; 0.000000 1.391562 0.000000 1.389703 2.291923 0.000000 1.398393 2.282159 2.273651 0.000000 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3.918802 3.352248 1.747100 4.803078 4.343170 4.195728 4.577613 5.261680 2.740731 3.165769 3.383444 6.434697 6.245268 7.084847 0.000000 6.081710 6.223860 7.266315 6.244354 4.945238 4.740139 4.149530 5.175605 5.388618 3.227393 3.465788 4.811752 4.160692 2.275945 5.657718 4.636352 4.416519 4.724078 5.269485 3.211767 3.553352 3.695676 7.228343 7.010089 7.926980 0.965084 0.000000 5.069176 5.492558 6.214333 5.053515 3.954399 3.525111 3.396138 4.053008 4.975384 3.037860 3.328991 3.373531 2.639245 2.146097 4.168466 3.656537 3.699097 4.470123 5.215171 1.768327 2.277305 2.410447 5.728431 5.577334 6.449466 0.983149 1.549322 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:-1.565,-.9364,-.3668;-1.154,-2.2575,-.1224;-2.8095,-.9069,-.9952;-1.6639,-.2384,.8746;-.5535,-.2832,-1.239;-.457,.7429,-1.1372;.397,-.7048,-1.258;-.0677,.0372,1.9235;.4916,-2.7321,.8841;1.7728,-1.2659,-1.3242;1.8592,-1.7538,-.4802;-.2929,2.2262,-.9564;.4576,2.299,-.3239;2.4055,-.5095,-1.2678;-1.0933,2.4678,-.4422;.85,.0237,2.2368;1.1796,-.8435,1.9283;1.4043,-2.5043,1.122;1.7792,-3.2915,1.5366;1.8392,2.0845,.77;1.5384,1.352,1.3631;2.1249,2.8046,1.3454;-2.5987,2.457,.5975;-2.504,1.5114,.7937;-3.397,2.5179,.0573;3.3977,.9247,-1.1633;4.272,.7115,-.8148;2.9351,1.3962,-.4351; 0.6137407 0.4910739 0.3792992 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= 371 371 371 371 371 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= 1.40D-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 2.80317074e+00 3.21391597e-01 2.73497713e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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 -0.003440050 0.002950168 0.007142443 -0.008001465 -0.004334106 -0.003573402 0.008375104 -0.006215468 0.001252403 0.001473723 0.008782993 -0.004011701 -0.000403389 0.000456222 0.001058192 -0.001896044 -0.002978362 -0.002617069 0.004088305 -0.001194957 -0.001325074 0.003596902 -0.002310394 -0.001128375 0.002637547 -0.003092255 -0.001136561 -0.002435109 -0.000933345 0.001283098 -0.000750336 0.000539687 -0.002115829 0.001433861 0.001332586 0.002773316 -0.000877775 0.001514820 -0.000219708 -0.000243145 -0.000235014 0.000131986 0.000673077 0.000088010 0.000138873 -0.000683567 0.002699477 -0.000373985 -0.002579622 -0.002098306 0.000109098 0.000830344 0.001377794 0.002114967 -0.002944064 0.000702195 -0.001248703 0.000200820 -0.001071220 0.001456216 -0.000012628 0.000386108 -0.000596472 0.000808332 0.002615875 0.000411472 0.000974820 0.002088682 0.001782985 -0.001242525 0.000690846 -0.003667911 0.001071273 -0.003228210 0.000997792 -0.000253820 -0.001040999 0.002779299 -0.002979496 0.001691359 -0.000386320 0.002578926 0.000815815 -0.001031031 0.008782993 0.002658906 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.559001129600 -936.559002207933 -0.000001078332 -936.559002195308 0.000000012624 -936.559002229003 -0.000000033695 -936.559002229167 -0.000000000164 -936.559002229189 -0.000000000021 -936.559002229 6 9.335204993913e+02 -4.122652330019e+03 1.301216034993e+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) PT23431.700S Fri May 5 10:40:03 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 1.008680 -0.443737 -0.421483 -0.438066 -0.957309 0.556911 0.567099 0.295272 0.315958 -0.795185 0.384851 -0.857336 0.431836 0.451072 0.443408 -0.641912 0.380042 -0.655734 0.358966 -0.757930 0.412603 0.345479 -0.582468 0.300970 0.301232 -0.747917 0.318494 0.426202 -0.00000 -24.66042 -24.65702 -24.64891 -19.16073 -19.14243 -19.13363 -19.13233 -19.12721 -19.12710 -19.12550 -19.12474 -6.87460 -1.21289 -1.17107 -1.16545 -1.06149 -1.03338 -1.02818 -1.02350 -1.01887 -1.01100 -1.00468 -1.00314 -0.59775 -0.57928 -0.55748 -0.55082 -0.54634 -0.53749 -0.53664 -0.53340 -0.53000 -0.52423 -0.51244 -0.50476 -0.44278 -0.43924 -0.43382 -0.42668 -0.42552 -0.41384 -0.40711 -0.40346 -0.39875 -0.39734 -0.38830 -0.38187 -0.37831 -0.36963 -0.33834 -0.33525 -0.33115 -0.32996 -0.32752 -0.32487 -0.32346 -0.00473 0.01725 0.02499 0.03449 0.05415 0.06528 0.07878 0.08476 0.09658 0.10981 0.11343 0.12023 0.13189 0.13435 0.13854 0.14201 0.15072 0.15842 0.16555 0.16765 0.17621 0.17776 0.18355 0.18789 0.19473 0.20631 0.21035 0.21205 0.21718 0.22767 0.23188 0.23328 0.23757 0.24404 0.24672 0.25316 0.25921 0.26041 0.26862 0.27542 0.27891 0.28243 0.28499 0.28933 0.29347 0.29570 0.30018 0.30987 0.31871 0.32290 0.32511 0.32790 0.34625 0.35707 0.37000 0.37772 0.38695 0.40943 0.41265 0.42986 0.43853 0.44649 0.45532 0.47463 0.48565 0.50530 0.50900 0.51182 0.52139 0.52797 0.54285 0.55667 0.56429 0.57328 0.57949 0.58627 0.59233 0.59933 0.60117 0.61846 0.62104 0.64696 0.65639 0.67514 0.68702 0.70963 0.71556 0.78645 0.92048 0.93384 0.94872 0.96497 0.97345 0.98271 0.99346 0.99797 0.99825 1.00648 1.03104 1.04172 1.05345 1.05599 1.06693 1.07435 1.08502 1.08642 1.08893 1.09369 1.10717 1.12272 1.12899 1.13583 1.16813 1.18984 1.22658 1.24823 1.26590 1.27508 1.28478 1.29765 1.30196 1.30656 1.31672 1.32247 1.33104 1.33892 1.34873 1.35232 1.36427 1.37238 1.38234 1.39480 1.39823 1.41958 1.42406 1.43049 1.43853 1.44711 1.45727 1.46785 1.48777 1.50468 1.51143 1.52204 1.54500 1.55658 1.57404 1.59064 1.59646 1.59855 1.62131 1.62830 1.65459 1.67591 1.70427 1.71463 1.72065 1.73219 1.75371 1.76387 1.76984 1.81373 1.84052 1.85678 1.88373 1.97014 2.01260 2.01842 2.02742 2.03520 2.05485 2.09288 2.12259 2.17740 2.19749 2.20569 2.21939 2.26450 2.27214 2.30092 2.31101 2.33089 2.35491 2.36402 2.39241 2.41945 2.43906 2.47430 2.52565 2.56834 2.60491 2.61647 2.64989 2.67550 2.69931 2.71694 2.72484 2.74782 2.76280 2.81004 2.83696 2.85100 2.91002 2.91785 3.07597 3.08263 3.08690 3.09683 3.10770 3.12036 3.13057 3.13788 3.15422 3.15761 3.17385 3.18041 3.19183 3.20880 3.24424 3.27037 3.29107 3.30245 3.31359 3.32437 3.33524 3.34025 3.36865 3.48280 3.62092 3.66948 3.67951 3.69634 3.70647 3.71945 3.74643 3.77205 3.79193 3.80805 3.81452 3.81706 3.83516 3.84219 3.87874 3.88514 3.89954 3.91715 3.92453 3.93036 3.93445 3.94493 3.94899 3.95447 3.97368 4.08524 4.23114 4.24504 4.36938 4.63942 4.65045 4.98040 5.00077 5.00654 5.01001 5.03153 5.04162 5.07987 5.10970 5.36246 5.38074 5.40286 5.42105 5.42654 5.46033 5.47408 5.57415 5.62035 5.62669 5.65344 5.66393 5.67818 5.70887 5.73546 5.80037 6.32033 6.33104 6.34504 6.40935 6.43288 6.44333 6.53436 6.61515 6.62736 14.55003 49.86894 49.88044 49.89366 49.91061 49.92219 49.93160 49.95545 49.98247 66.82489 66.84186 66.85165 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 1.055196 -0.464601 -0.393918 -0.455205 -0.947504 0.578895 0.568322 0.288074 0.320821 -0.786896 0.381455 -0.814704 0.418176 0.445685 0.411350 -0.638030 0.368147 -0.689407 0.373430 -0.740704 0.390685 0.350392 -0.641574 0.319338 0.314110 -0.750416 0.325447 0.413435 -0.00000 2.41406324e+00 6.47914587e-02 2.09728332e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.1359 0.1647 5.3308 8.1298 -63.8012 -66.5487 -90.0499 -8.9898 9.5422 -4.8540 9.6654 6.9179 -16.5833 -8.9898 9.5422 -4.8540 60.3200 -44.0924 7.4783 40.0017 32.4458 28.6240 -6.1704 -12.1277 48.6872 15.3403 -1291.3011 -1109.7574 -741.8129 -99.3616 53.5688 -29.0509 -63.5503 29.5335 -7.2453 -420.2998 -445.6904 -305.5041 -28.4372 123.7044 1.9410 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.5590022 5.879E-9 1.617E-5 10.7902957,-2.2608288,-8.529467,-5.2100089,9.1227969,3.9447576 C01 [X(B1F3H16O8)] -1.6102626 2.5601295 -1.0408112 0.000027484 0.000046700 -0.000037033 0.000004381 -0.000007083 0.000005030 0.000012529 -0.000016193 0.000003683 -0.000003588 -0.000020095 0.000027970 -0.000031197 0.000034549 0.000017567 0.000003386 -0.000011382 0.000019183 0.000013026 -0.000020662 -0.000019130 0.000006064 -0.000004279 0.000002172 0.000011542 -0.000000270 -0.000011938 0.000019756 -0.000006185 0.000004895 -0.000002716 0.000001416 -0.000016414 -0.000032937 -0.000015643 -0.000030052 -0.000000905 0.000000238 0.000020072 -0.000038936 0.000008107 -0.000002765 -0.000016684 0.000008918 0.000033612 0.000017051 0.000004958 -0.000009444 -0.000000665 -0.000003253 -0.000011943 0.000004306 -0.000003528 -0.000000766 0.000021020 0.000004853 -0.000017630 -0.000016895 0.000001503 0.000001008 0.000004633 0.000004590 0.000004963 -0.000002251 0.000000560 -0.000001012 0.000021659 0.000011328 0.000001506 -0.000009355 -0.000005718 0.000019032 -0.000004083 -0.000000715 0.000024871 0.000004185 -0.000017267 0.000007387 -0.000017067 -0.000006965 -0.000029163 0.000006258 0.000011517 -0.000005661 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:.5734,-1.6324,-.5622;-.5283,-2.0761,-1.3126;1.4939,-2.6615,-.3667;1.2199,-.5687,-1.2614;.0813,-1.1505,.7554;.6449,-.4106,1.2107;-.9229,-.887,.8172;.2588,1.0787,-1.5553;-1.9917,-.8847,-1.9333;-2.3507,-.4969,.963;-2.6201,-.2778,.048;1.4443,.6917,1.8479;.9737,1.509,1.5666;-2.377,.353,1.4657;2.2775,.6775,1.3292;-.4321,1.7592,-1.5717;-1.2558,1.2404,-1.6623;-2.5396,-.101,-1.7685;-3.2671,-.1428,-2.4018;-.114,2.7607,.9327;-.2586,2.4731,-.0027;.1687,3.6827,.8965;3.5684,.406,.0614;2.9383,-.0116,-.5471;4.1687,-.3048,.3206;-2.2645,1.8467,2.3649;-3.0396,2.4,2.208;-1.5307,2.282,1.8764; Gaussian 16 GINC-CIBELES2-173 LAMSABHI Optimization 8h2O-BF3/ CONF48 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:.5734,-1.6324,-.5622;-.5283,-2.0761,-1.3126;1.4939,-2.6615,-.3667;1.2199,-.5687,-1.2614;.0813,-1.1505,.7554;.6449,-.4106,1.2107;-.9229,-.887,.8172;.2588,1.0787,-1.5553;-1.9917,-.8847,-1.9333;-2.3507,-.4969,.963;-2.6201,-.2778,.048;1.4443,.6917,1.8479;.9737,1.509,1.5666;-2.377,.353,1.4657;2.2775,.6775,1.3292;-.4321,1.7592,-1.5717;-1.2558,1.2404,-1.6623;-2.5396,-.101,-1.7685;-3.2671,-.1428,-2.4018;-.114,2.7607,.9327;-.2586,2.4731,-.0027;.1687,3.6827,.8965;3.5684,.406,.0614;2.9383,-.0116,-.5471;4.1687,-.3048,.3206;-2.2645,1.8467,2.3649;-3.0396,2.4,2.208;-1.5307,2.282,1.8764; Optimization 8h2O-BF3/ CONF48 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/CONF48/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 5 5 6 7 8 9 10 10 11 12 12 13 14 15 16 16 17 18 20 20 20 23 23 26 26 2 3 4 5 6 7 12 10 16 18 11 14 18 13 15 20 26 23 17 21 18 19 21 22 28 24 25 27 28 1.405 1.3945 1.4276 1.4868 1.0356 1.04 1.5033 1.4873 0.9699 0.9704 0.9787 0.9878 1.8268 0.9842 0.9815 1.7753 1.7471 1.8296 0.9777 1.7325 1.8598 0.9654 0.9893 0.9651 1.7683 0.9704 0.9658 0.9651 0.9831 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 17 9 9 9 11 11 17 13 13 13 21 21 22 15 15 24 14 14 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 18 18 18 20 20 20 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 21 21 11 17 19 17 19 19 21 22 28 22 28 28 24 25 25 27 28 28 111.0612 109.1978 108.4292 108.6425 109.477 110.0268 116.169 117.0241 108.5614 103.3738 107.5265 106.0158 103.507 102.5222 105.4786 103.2617 101.6773 112.7639 96.64 101.6739 106.2076 92.4884 127.9461 126.0754 102.8409 120.5032 96.2826 106.5651 107.9876 120.884 92.3065 111.2118 104.785 110.7762 99.835 105.3531 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 5 10 12 10 12 16 16 20 5 5 10 12 10 12 16 16 20 6 7 11 13 14 15 17 21 28 6 7 11 13 14 15 17 21 28 12 10 18 20 26 23 18 20 26 12 10 18 20 26 23 18 20 26 8 8 1 2 6 1 1 1 2 8 8 1 2 6 1 1 1 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 178.6072 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.2151 159.9197 169.6034 174.7671 165.5511 166.0635 172.2284 170.2494 179.2552 182.0107 180.4501 175.4087 180.1494 177.2582 182.5078 179.4544 175.8599 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 7 14 14 14 7 7 11 11 6 6 6 15 15 15 6 6 13 13 8 8 8 21 21 21 8 8 8 17 17 17 13 13 21 21 22 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 5 5 5 5 5 5 10 10 10 10 12 12 12 12 18 18 18 18 18 18 26 26 26 26 20 20 20 20 20 20 23 23 23 23 18 18 18 18 18 18 20 20 20 20 20 20 26 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 9 17 19 9 17 19 27 28 27 28 21 22 28 21 22 28 24 25 24 25 9 11 19 9 11 19 13 22 28 13 22 28 14 27 14 27 14 27 -151.4436 -20.9936 87.2488 -142.3012 -32.0785 98.3715 -23.542 -135.5271 110.6928 -1.2923 95.0008 -14.3628 -38.6515 -148.0151 39.5753 -62.0995 153.1689 148.7103 47.0355 -97.6961 154.9717 44.3625 45.8102 -64.799 -43.3427 -161.7912 65.804 62.1219 -56.3266 171.2686 22.1211 -82.7103 -82.8813 172.2873 -10.071 86.8175 -127.9473 -114.8088 -17.9203 127.3149 -10.8897 116.0775 -110.1179 97.6271 -135.4056 -1.601 -67.3537 178.7301 37.0941 -76.8222 161.4514 47.5351 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00055 0.00071 0.00083 0.00145 0.00170 0.00225 0.00247 0.00315 0.00379 0.00406 0.00461 0.00590 0.00607 0.00658 0.00697 0.00755 0.00783 0.00860 0.00934 0.00984 0.01070 0.01127 0.01155 0.01219 0.01308 0.01350 0.01391 0.01482 0.01517 0.01577 0.01737 0.01828 0.01926 0.02025 0.02052 0.02121 0.02266 0.02617 0.02803 0.03089 0.03702 0.04289 0.04483 0.05035 0.05402 0.05874 0.06201 0.06429 0.06667 0.06800 0.07853 0.09251 0.10103 0.13872 0.16697 0.19464 0.21064 0.26785 0.26989 0.29591 0.32782 0.37591 0.40063 0.41439 0.43025 0.43758 0.45059 0.45934 0.47115 0.47966 0.48636 0.49938 0.50290 0.50893 0.52553 0.52667 0.52672 0.52754 Angle between quadratic step and forces= 71.38 degrees. 1 2 3 0.00389239 0.00000960 0.00000000 0.00000773 0.00000516 0.00000516 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.65500 2.63517 2.69779 2.80963 1.95709 1.96527 2.84081 2.81059 1.83280 1.83371 1.84944 1.86663 3.45220 1.85986 1.85478 3.35477 3.30154 3.45751 1.84757 3.27395 3.51457 1.82439 1.86948 1.82370 3.34165 1.83381 1.82506 1.82374 1.85788 1.93838 1.90586 1.89245 1.89617 1.91073 1.92033 2.02753 2.04246 1.89475 1.80421 1.87669 1.85032 1.80654 1.78935 1.84095 1.80226 1.77460 1.96810 1.68669 1.77455 1.85367 1.61423 2.23308 2.20043 1.79491 2.10318 1.68045 1.85991 1.88474 2.10982 1.61105 1.94101 1.82884 1.93341 1.74245 1.83876 3.11728 3.16280 2.79113 2.96014 3.05026 2.88941 2.89835 3.00595 2.97141 3.12859 3.17669 3.14945 3.06146 3.14420 3.09374 3.18536 3.13207 3.06933 -2.64319 -0.36641 1.52278 -2.48362 -0.55988 1.71691 -0.41089 -2.36539 1.93195 -0.02255 1.65808 -0.25068 -0.67460 -2.58335 0.69072 -1.08384 2.67330 2.59548 0.82092 -1.70512 2.70477 0.77427 0.79954 -1.13096 -0.75647 -2.82379 1.14850 1.08423 -0.98308 2.98920 0.38609 -1.44357 -1.44655 3.00698 -0.17577 1.51525 -2.23310 -2.00379 -0.31277 2.22206 -0.19006 2.02594 -1.92192 1.70392 -2.36327 -0.02794 -1.17554 3.11943 0.64741 -1.34080 2.81786 0.82964 0.00000 0.00002 -0.00003 0.00002 -0.00002 -0.00002 -0.00002 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00039 0.00004 -0.00043 0.00010 0.00037 -0.00046 -0.00163 0.00141 -0.00004 0.00015 -0.00007 0.00007 0.00161 0.00003 -0.00009 -0.00049 -0.00003 0.00162 0.00019 0.00024 -0.00248 -0.00000 0.00000 -0.00001 -0.00011 0.00003 0.00000 0.00002 0.00001 -0.00037 0.00010 0.00008 0.00014 0.00007 -0.00002 0.00015 0.00058 -0.00052 -0.00085 -0.00088 -0.00038 0.00131 0.00070 -0.00022 -0.00006 -0.00010 -0.00303 -0.00223 -0.00293 -0.00003 0.00622 0.00238 -0.00450 0.00074 0.00040 -0.00610 0.00009 0.00379 0.00136 -0.00155 -0.00072 -0.00004 -0.00280 0.00120 -0.00021 0.00001 -0.00052 -0.00269 0.00025 -0.00052 -0.00102 0.00066 0.00017 0.00121 -0.00051 0.00199 0.00120 0.00133 -0.00125 -0.00076 -0.00134 0.00022 0.00032 0.00328 0.00325 0.00364 0.00362 0.00344 0.00341 -0.00077 0.00057 -0.00101 0.00034 -0.00273 -0.00315 -0.00313 -0.00354 -0.00231 0.00055 -0.00404 -0.00458 -0.00171 -0.00630 0.00120 0.00192 0.00306 0.00378 0.00036 -0.00032 0.00314 0.00156 0.00088 0.00434 0.00019 0.00105 -0.00113 -0.00028 0.00114 -0.00046 0.00660 0.00169 0.00009 0.00715 -0.00220 -0.00121 0.00336 -0.00324 -0.00224 0.00232 -0.00222 0.00016 -0.00274 -0.00035 0.00219 0.00457 0.00039 0.00004 -0.00043 0.00010 0.00037 -0.00046 -0.00163 0.00141 -0.00004 0.00015 -0.00007 0.00006 0.00161 0.00002 -0.00009 -0.00049 -0.00003 0.00162 0.00019 0.00024 -0.00248 -0.00000 0.00000 -0.00001 -0.00011 0.00003 0.00000 0.00002 0.00002 -0.00037 0.00010 0.00008 0.00014 0.00007 -0.00002 0.00015 0.00058 -0.00052 -0.00085 -0.00088 -0.00038 0.00130 0.00070 -0.00022 -0.00006 -0.00009 -0.00303 -0.00222 -0.00293 -0.00004 0.00622 0.00239 -0.00453 0.00075 0.00040 -0.00609 0.00008 0.00378 0.00135 -0.00155 -0.00072 -0.00004 -0.00280 0.00120 -0.00021 0.00001 -0.00052 -0.00269 0.00025 -0.00053 -0.00102 0.00066 0.00017 0.00121 -0.00052 0.00198 0.00120 0.00133 -0.00126 -0.00076 -0.00133 0.00023 0.00032 0.00328 0.00325 0.00364 0.00362 0.00344 0.00341 -0.00077 0.00057 -0.00101 0.00034 -0.00273 -0.00315 -0.00313 -0.00354 -0.00232 0.00056 -0.00406 -0.00458 -0.00170 -0.00631 0.00120 0.00192 0.00306 0.00378 0.00037 -0.00032 0.00314 0.00156 0.00088 0.00434 0.00019 0.00105 -0.00113 -0.00027 0.00115 -0.00046 0.00658 0.00170 0.00009 0.00713 -0.00220 -0.00121 0.00336 -0.00324 -0.00224 0.00232 -0.00222 0.00017 -0.00275 -0.00036 0.00218 0.00457 2.65539 2.63521 2.69736 2.80973 1.95746 1.96481 2.83918 2.81200 1.83276 1.83386 1.84937 1.86670 3.45381 1.85988 1.85469 3.35428 3.30151 3.45913 1.84776 3.27419 3.51209 1.82439 1.86948 1.82369 3.34154 1.83383 1.82506 1.82376 1.85790 1.93801 1.90596 1.89253 1.89631 1.91081 1.92031 2.02769 2.04304 1.89423 1.80337 1.87581 1.84994 1.80784 1.79005 1.84072 1.80220 1.77451 1.96507 1.68447 1.77161 1.85363 1.62045 2.23547 2.19590 1.79566 2.10358 1.67436 1.86000 1.88852 2.11117 1.60950 1.94030 1.82880 1.93061 1.74365 1.83855 3.11729 3.16228 2.78844 2.96039 3.04973 2.88839 2.89902 3.00612 2.97263 3.12808 3.17867 3.15065 3.06279 3.14294 3.09298 3.18403 3.13230 3.06965 -2.63991 -0.36315 1.52642 -2.48001 -0.55644 1.72032 -0.41166 -2.36482 1.93095 -0.02221 1.65534 -0.25383 -0.67772 -2.58689 0.68840 -1.08329 2.66925 2.59091 0.81922 -1.71143 2.70597 0.77619 0.80260 -1.12718 -0.75611 -2.82411 1.15164 1.08579 -0.98221 2.99354 0.38628 -1.44252 -1.44768 3.00671 -0.17462 1.51479 -2.22652 -2.00209 -0.31268 2.22919 -0.19226 2.02473 -1.91856 1.70068 -2.36552 -0.02562 -1.17777 3.11960 0.64466 -1.34116 2.82004 0.83422 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000008 0.010947 0.003893 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.913392e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 951.3759573234 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) -0.0305886301 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.404964 0.000000 1.394471 2.307942 0.000000 1.427607 2.308913 2.292455 0.000000 1.486791 2.346317 2.353228 2.387967 0.000000 2.154362 3.243159 2.876775 2.543027 1.035648 0.000000 2.167305 2.471005 3.223527 3.002151 1.039978 1.685176 0.000000 2.904321 3.260613 4.114278 1.929755 3.215634 3.165100 3.299809 0.000000 3.003110 1.986501 4.214283 3.296241 3.405438 4.130560 2.950847 3.010419 0.000000 3.487980 3.315663 4.608059 4.207337 2.526788 3.007053 1.487302 3.953931 2.944141 0.000000 3.522178 3.075855 4.772692 4.067451 2.925640 3.468403 1.960422 3.563505 2.165373 0.978684 0.000000 3.459491 4.641213 4.018799 3.362502 2.538708 1.503292 3.026213 3.624429 5.346796 4.073994 4.549568 0.000000 3.815840 4.837336 4.626223 3.517860 2.920242 1.979812 3.146355 3.231487 5.174272 3.929310 4.291182 0.984193 0.000000 4.093799 4.127671 5.237228 4.606946 2.967848 3.127291 2.018074 4.074378 3.637847 0.987780 1.570660 3.855247 3.545939 0.000000 3.437522 4.736469 3.826112 3.063112 2.914468 1.965471 3.598856 3.543439 5.595518 4.788811 5.151679 0.981510 1.564482 4.667728 0.000000 3.678710 3.845295 4.970314 2.871295 3.761079 3.689182 3.598612 0.969877 3.090843 3.898182 3.400034 4.044023 3.447927 3.871223 4.114247 0.000000 3.578947 3.413322 4.946089 3.092291 3.653704 3.820051 3.283945 1.526957 2.265150 3.333038 2.662949 4.462393 3.933059 3.439373 4.663659 0.977693 0.000000 3.673060 2.855583 4.978978 3.822271 3.786915 4.371855 3.149171 3.044458 0.970359 2.766480 1.826826 5.438592 5.104803 3.269980 5.779810 2.817995 1.859832 0.000000 4.511384 3.524908 5.757790 4.649174 4.711170 5.331624 4.051048 3.826367 1.548096 3.505298 2.537393 6.399500 6.038359 3.999504 6.733168 3.513445 2.550611 0.965426 0.000000 4.691097 5.348681 5.802940 4.204543 3.920112 3.272644 3.738072 3.026239 5.002883 3.951641 4.036787 2.747109 1.775266 3.346986 3.196230 2.715973 3.217041 4.622759 5.430644 0.000000 4.226130 4.741761 5.437637 3.608692 3.717661 3.256446 3.521876 2.149980 4.243300 3.759011 3.625819 3.081890 2.216051 3.337484 3.380792 1.732502 2.295272 3.866176 4.652954 0.989284 0.000000 5.526492 6.207328 6.603147 4.882259 4.836116 4.132887 4.698932 3.577760 5.791070 4.880623 4.917592 3.388038 2.412910 4.229819 3.696722 3.186412 3.813381 5.362284 6.108891 0.965058 1.566655 0.000000 3.676110 4.983201 3.727838 2.866291 3.881321 3.245703 4.734403 3.744279 6.046438 6.055048 6.226169 2.790142 3.196080 6.109230 1.829636 4.527940 5.190404 6.396416 7.286510 4.456885 4.350061 4.795088 0.000000 2.867045 4.106839 3.023447 1.942617 3.340163 2.917031 4.187661 3.063481 5.195078 5.521738 5.596517 2.909074 3.261912 5.695363 2.105273 3.942736 4.516820 5.613210 6.478022 4.380884 4.085390 4.837701 0.970410 0.000000 3.932941 5.278965 3.630652 3.356817 4.196629 3.636032 5.148770 4.551951 6.585358 6.553781 6.794324 3.278396 3.879512 6.677590 2.357749 5.385929 5.978684 7.029092 7.920195 5.302196 5.236622 5.677364 0.965781 1.533871 0.000000 5.359689 5.650471 6.473915 5.579024 4.132407 3.859073 3.415946 4.724956 5.100006 2.732247 3.163556 3.918802 3.352248 1.747100 4.803078 4.343170 4.195728 4.577613 5.261680 2.740731 3.165769 3.383444 6.434697 6.245268 7.084847 0.000000 6.081710 6.223860 7.266315 6.244354 4.945238 4.740139 4.149530 5.175605 5.388618 3.227393 3.465788 4.811752 4.160692 2.275945 5.657718 4.636352 4.416519 4.724078 5.269485 3.211767 3.553352 3.695676 7.228343 7.010089 7.926980 0.965084 0.000000 5.069176 5.492558 6.214333 5.053515 3.954399 3.525111 3.396138 4.053008 4.975384 3.037860 3.328991 3.373531 2.639245 2.146097 4.168466 3.656537 3.699097 4.470123 5.215171 1.768327 2.277305 2.410447 5.728431 5.577334 6.449466 0.983149 1.549322 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:-1.565,-.9364,-.3668;-1.154,-2.2575,-.1224;-2.8095,-.9069,-.9952;-1.6639,-.2384,.8746;-.5535,-.2832,-1.239;-.457,.7429,-1.1372;.397,-.7048,-1.258;-.0677,.0372,1.9235;.4916,-2.7321,.8841;1.7728,-1.2659,-1.3242;1.8592,-1.7538,-.4802;-.2929,2.2262,-.9564;.4576,2.299,-.3239;2.4055,-.5095,-1.2678;-1.0933,2.4678,-.4422;.85,.0237,2.2368;1.1796,-.8435,1.9283;1.4043,-2.5043,1.122;1.7792,-3.2915,1.5366;1.8392,2.0845,.77;1.5384,1.352,1.3631;2.1249,2.8046,1.3454;-2.5987,2.457,.5975;-2.504,1.5114,.7937;-3.397,2.5179,.0573;3.3977,.9247,-1.1633;4.272,.7115,-.8148;2.9351,1.3962,-.4351; 0.6137407 0.4910739 0.3792992 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= 1.40D-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 -936.559002229142 -936.559002229 1 9.335204920261e+02 -4.122652323397e+03 1.301216035736e+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= 3.97D+01 1.01D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.96D-14 1.15D-09 XBig12= 2.02D+00 1.32D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 4.32D-02 2.46D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 1.33D-04 8.85D-04. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 2.58D-07 3.91D-05. 61 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 3.57D-10 1.07D-06. 7 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 3.38D-13 3.90D-08. 3 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 3.42D-16 1.94D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 491 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 108.031 -1.337 108.099 -0.527 -0.363 98.322 101.943 -1.695 101.469 1.058 -0.333 92.364 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7779.600S Fri May 5 10:56:17 2023 -24.66042 -24.65702 -24.64891 -19.16073 -19.14243 -19.13363 -19.13233 -19.12721 -19.12710 -19.12550 -19.12474 -6.87460 -1.21289 -1.17107 -1.16544 -1.06149 -1.03338 -1.02818 -1.02350 -1.01887 -1.01100 -1.00468 -1.00314 -0.59775 -0.57928 -0.55748 -0.55082 -0.54634 -0.53749 -0.53664 -0.53340 -0.53000 -0.52423 -0.51244 -0.50476 -0.44278 -0.43924 -0.43382 -0.42668 -0.42552 -0.41384 -0.40711 -0.40346 -0.39875 -0.39734 -0.38830 -0.38187 -0.37831 -0.36963 -0.33834 -0.33525 -0.33115 -0.32996 -0.32752 -0.32487 -0.32346 -0.00473 0.01725 0.02499 0.03449 0.05415 0.06528 0.07878 0.08476 0.09658 0.10981 0.11343 0.12023 0.13189 0.13435 0.13854 0.14201 0.15072 0.15842 0.16555 0.16765 0.17621 0.17776 0.18355 0.18789 0.19473 0.20631 0.21035 0.21206 0.21718 0.22767 0.23188 0.23328 0.23757 0.24404 0.24672 0.25316 0.25921 0.26041 0.26862 0.27542 0.27891 0.28243 0.28499 0.28933 0.29347 0.29570 0.30018 0.30987 0.31871 0.32290 0.32511 0.32790 0.34625 0.35707 0.37000 0.37772 0.38695 0.40943 0.41265 0.42986 0.43853 0.44649 0.45532 0.47463 0.48565 0.50530 0.50900 0.51182 0.52139 0.52797 0.54285 0.55667 0.56429 0.57328 0.57949 0.58627 0.59233 0.59933 0.60117 0.61846 0.62104 0.64696 0.65639 0.67514 0.68702 0.70963 0.71556 0.78645 0.92048 0.93384 0.94873 0.96497 0.97345 0.98271 0.99346 0.99797 0.99825 1.00648 1.03104 1.04172 1.05345 1.05599 1.06693 1.07435 1.08502 1.08642 1.08893 1.09369 1.10717 1.12272 1.12899 1.13583 1.16813 1.18984 1.22658 1.24823 1.26590 1.27508 1.28478 1.29765 1.30196 1.30656 1.31672 1.32247 1.33104 1.33892 1.34873 1.35232 1.36427 1.37238 1.38234 1.39480 1.39823 1.41958 1.42406 1.43049 1.43853 1.44711 1.45727 1.46785 1.48777 1.50468 1.51143 1.52204 1.54500 1.55658 1.57404 1.59064 1.59646 1.59855 1.62131 1.62830 1.65459 1.67591 1.70427 1.71463 1.72065 1.73219 1.75371 1.76387 1.76984 1.81373 1.84052 1.85678 1.88373 1.97014 2.01260 2.01842 2.02742 2.03520 2.05485 2.09288 2.12259 2.17740 2.19749 2.20569 2.21939 2.26450 2.27214 2.30092 2.31101 2.33089 2.35491 2.36402 2.39241 2.41945 2.43906 2.47430 2.52565 2.56834 2.60491 2.61647 2.64989 2.67550 2.69931 2.71694 2.72484 2.74782 2.76280 2.81004 2.83696 2.85100 2.91002 2.91785 3.07597 3.08263 3.08690 3.09683 3.10770 3.12036 3.13057 3.13788 3.15422 3.15761 3.17385 3.18041 3.19183 3.20880 3.24424 3.27037 3.29107 3.30245 3.31359 3.32437 3.33524 3.34025 3.36865 3.48280 3.62092 3.66948 3.67951 3.69634 3.70647 3.71945 3.74643 3.77205 3.79193 3.80805 3.81452 3.81706 3.83516 3.84219 3.87874 3.88514 3.89954 3.91715 3.92453 3.93036 3.93445 3.94493 3.94899 3.95447 3.97368 4.08524 4.23114 4.24504 4.36938 4.63942 4.65045 4.98040 5.00077 5.00654 5.01001 5.03153 5.04162 5.07987 5.10970 5.36246 5.38074 5.40286 5.42105 5.42654 5.46033 5.47408 5.57415 5.62035 5.62669 5.65344 5.66393 5.67818 5.70887 5.73546 5.80037 6.32033 6.33104 6.34504 6.40935 6.43288 6.44333 6.53436 6.61515 6.62736 14.55003 49.86895 49.88044 49.89366 49.91061 49.92219 49.93160 49.95545 49.98247 66.82489 66.84186 66.85165 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 1.055196 -0.464601 -0.393918 -0.455205 -0.947504 0.578895 0.568322 0.288074 0.320821 -0.786896 0.381455 -0.814704 0.418176 0.445685 0.411350 -0.638030 0.368147 -0.689407 0.373430 -0.740703 0.390684 0.350392 -0.641573 0.319338 0.314110 -0.750415 0.325447 0.413435 -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 1.055196 -0.464601 -0.393918 -0.455205 0.199713 0.040245 0.014822 0.018190 0.004844 0.000373 -0.008126 -0.011534 -0.00000 2.41406310e+00 6.47913428e-02 2.09728301e+00 1.08030550e+02 -1.33654322e+00 1.08099315e+02 -5.26589659e-01 -3.63112925e-01 9.83223111e+01 -21.7308 -21.3665 -16.3947 -0.0013 -0.0012 -0.0009 23.6090 33.2550 46.6410 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 22.1371 31.0960 46.2406 50.2685 52.5768 66.7343 78.8078 82.8260 94.1506 100.2492 122.6940 139.5735 162.7811 176.8550 187.9059 211.6659 216.2115 226.6612 243.9210 245.9950 252.8328 266.9941 271.4595 286.7495 293.3617 301.3045 320.6447 347.0712 369.4994 390.2391 422.0182 433.1800 448.7885 471.6305 492.5042 502.3165 503.1996 508.5250 589.0984 594.9681 623.4841 708.9253 733.0344 751.5477 774.5454 815.0775 872.5200 884.3942 929.0317 978.8423 1025.3898 1042.1978 1134.1765 1345.0202 1576.5856 1593.8886 1604.7987 1617.6866 1633.4855 1640.1498 1649.2180 1748.2064 2294.9118 2500.6058 3289.8970 3336.4617 3413.4404 3453.9131 3474.7723 3526.9458 3559.3739 3712.6058 3716.2483 3742.9141 3828.9054 3832.4003 3832.7948 3840.5888 6.7149 6.4085 6.5240 6.1214 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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 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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/ CONF48 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 56 951.3759573234 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) -0.0305886301 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.404964 0.000000 1.394471 2.307942 0.000000 1.427607 2.308913 2.292455 0.000000 1.486791 2.346317 2.353228 2.387967 0.000000 2.154362 3.243159 2.876775 2.543027 1.035648 0.000000 2.167305 2.471005 3.223527 3.002151 1.039978 1.685176 0.000000 2.904321 3.260613 4.114278 1.929755 3.215634 3.165100 3.299809 0.000000 3.003110 1.986501 4.214283 3.296241 3.405438 4.130560 2.950847 3.010419 0.000000 3.487980 3.315663 4.608059 4.207337 2.526788 3.007053 1.487302 3.953931 2.944141 0.000000 3.522178 3.075855 4.772692 4.067451 2.925640 3.468403 1.960422 3.563505 2.165373 0.978684 0.000000 3.459491 4.641213 4.018799 3.362502 2.538708 1.503292 3.026213 3.624429 5.346796 4.073994 4.549568 0.000000 3.815840 4.837336 4.626223 3.517860 2.920242 1.979812 3.146355 3.231487 5.174272 3.929310 4.291182 0.984193 0.000000 4.093799 4.127671 5.237228 4.606946 2.967848 3.127291 2.018074 4.074378 3.637847 0.987780 1.570660 3.855247 3.545939 0.000000 3.437522 4.736469 3.826112 3.063112 2.914468 1.965471 3.598856 3.543439 5.595518 4.788811 5.151679 0.981510 1.564482 4.667728 0.000000 3.678710 3.845295 4.970314 2.871295 3.761079 3.689182 3.598612 0.969877 3.090843 3.898182 3.400034 4.044023 3.447927 3.871223 4.114247 0.000000 3.578947 3.413322 4.946089 3.092291 3.653704 3.820051 3.283945 1.526957 2.265150 3.333038 2.662949 4.462393 3.933059 3.439373 4.663659 0.977693 0.000000 3.673060 2.855583 4.978978 3.822271 3.786915 4.371855 3.149171 3.044458 0.970359 2.766480 1.826826 5.438592 5.104803 3.269980 5.779810 2.817995 1.859832 0.000000 4.511384 3.524908 5.757790 4.649174 4.711170 5.331624 4.051048 3.826367 1.548096 3.505298 2.537393 6.399500 6.038359 3.999504 6.733168 3.513445 2.550611 0.965426 0.000000 4.691097 5.348681 5.802940 4.204543 3.920112 3.272644 3.738072 3.026239 5.002883 3.951641 4.036787 2.747109 1.775266 3.346986 3.196230 2.715973 3.217041 4.622759 5.430644 0.000000 4.226130 4.741761 5.437637 3.608692 3.717661 3.256446 3.521876 2.149980 4.243300 3.759011 3.625819 3.081890 2.216051 3.337484 3.380792 1.732502 2.295272 3.866176 4.652954 0.989284 0.000000 5.526492 6.207328 6.603147 4.882259 4.836116 4.132887 4.698932 3.577760 5.791070 4.880623 4.917592 3.388038 2.412910 4.229819 3.696722 3.186412 3.813381 5.362284 6.108891 0.965058 1.566655 0.000000 3.676110 4.983201 3.727838 2.866291 3.881321 3.245703 4.734403 3.744279 6.046438 6.055048 6.226169 2.790142 3.196080 6.109230 1.829636 4.527940 5.190404 6.396416 7.286510 4.456885 4.350061 4.795088 0.000000 2.867045 4.106839 3.023447 1.942617 3.340163 2.917031 4.187661 3.063481 5.195078 5.521738 5.596517 2.909074 3.261912 5.695363 2.105273 3.942736 4.516820 5.613210 6.478022 4.380884 4.085390 4.837701 0.970410 0.000000 3.932941 5.278965 3.630652 3.356817 4.196629 3.636032 5.148770 4.551951 6.585358 6.553781 6.794324 3.278396 3.879512 6.677590 2.357749 5.385929 5.978684 7.029092 7.920195 5.302196 5.236622 5.677364 0.965781 1.533871 0.000000 5.359689 5.650471 6.473915 5.579024 4.132407 3.859073 3.415946 4.724956 5.100006 2.732247 3.163556 3.918802 3.352248 1.747100 4.803078 4.343170 4.195728 4.577613 5.261680 2.740731 3.165769 3.383444 6.434697 6.245268 7.084847 0.000000 6.081710 6.223860 7.266315 6.244354 4.945238 4.740139 4.149530 5.175605 5.388618 3.227393 3.465788 4.811752 4.160692 2.275945 5.657718 4.636352 4.416519 4.724078 5.269485 3.211767 3.553352 3.695676 7.228343 7.010089 7.926980 0.965084 0.000000 5.069176 5.492558 6.214333 5.053515 3.954399 3.525111 3.396138 4.053008 4.975384 3.037860 3.328991 3.373531 2.639245 2.146097 4.168466 3.656537 3.699097 4.470123 5.215171 1.768327 2.277305 2.410447 5.728431 5.577334 6.449466 0.983149 1.549322 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:-1.565,-.9364,-.3668;-1.154,-2.2575,-.1224;-2.8095,-.9069,-.9952;-1.6639,-.2384,.8746;-.5535,-.2832,-1.239;-.457,.7429,-1.1372;.397,-.7048,-1.258;-.0677,.0372,1.9235;.4916,-2.7321,.8841;1.7728,-1.2659,-1.3242;1.8592,-1.7538,-.4802;-.2929,2.2262,-.9564;.4576,2.299,-.3239;2.4055,-.5095,-1.2678;-1.0933,2.4678,-.4422;.85,.0237,2.2368;1.1796,-.8435,1.9283;1.4043,-2.5043,1.122;1.7792,-3.2915,1.5366;1.8392,2.0845,.77;1.5384,1.352,1.3631;2.1249,2.8046,1.3454;-2.5987,2.457,.5975;-2.504,1.5114,.7937;-3.397,2.5179,.0573;3.3977,.9247,-1.1633;4.272,.7115,-.8148;2.9351,1.3962,-.4351; 0.6137407 0.4910739 0.3792992 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= 1.40D-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 -936.559002229186 -936.559002229 1 9.335205011485e+02 -4.122652323150e+03 1.301216026366e+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. PT109.400S Fri May 5 10:56:31 2023 -24.66042 -24.65702 -24.64891 -19.16074 -19.14243 -19.13363 -19.13233 -19.12721 -19.12710 -19.12550 -19.12474 -6.87460 -1.21289 -1.17107 -1.16545 -1.06149 -1.03338 -1.02818 -1.02350 -1.01887 -1.01100 -1.00468 -1.00314 -0.59775 -0.57928 -0.55748 -0.55082 -0.54634 -0.53749 -0.53664 -0.53340 -0.53000 -0.52423 -0.51244 -0.50476 -0.44278 -0.43924 -0.43382 -0.42668 -0.42552 -0.41384 -0.40711 -0.40346 -0.39875 -0.39734 -0.38830 -0.38187 -0.37831 -0.36963 -0.33834 -0.33525 -0.33115 -0.32996 -0.32752 -0.32487 -0.32346 -0.00473 0.01725 0.02499 0.03449 0.05415 0.06528 0.07878 0.08476 0.09658 0.10981 0.11343 0.12023 0.13189 0.13435 0.13854 0.14201 0.15072 0.15842 0.16555 0.16765 0.17621 0.17776 0.18355 0.18789 0.19473 0.20631 0.21035 0.21205 0.21718 0.22767 0.23188 0.23328 0.23757 0.24404 0.24672 0.25316 0.25921 0.26041 0.26862 0.27542 0.27891 0.28243 0.28499 0.28933 0.29347 0.29570 0.30018 0.30987 0.31871 0.32290 0.32511 0.32790 0.34625 0.35707 0.37000 0.37772 0.38695 0.40943 0.41265 0.42986 0.43853 0.44649 0.45532 0.47463 0.48565 0.50530 0.50900 0.51182 0.52139 0.52797 0.54285 0.55667 0.56429 0.57328 0.57949 0.58627 0.59233 0.59933 0.60117 0.61846 0.62104 0.64696 0.65639 0.67514 0.68702 0.70963 0.71556 0.78645 0.92048 0.93384 0.94872 0.96497 0.97345 0.98271 0.99346 0.99797 0.99825 1.00648 1.03104 1.04172 1.05345 1.05599 1.06693 1.07435 1.08502 1.08642 1.08893 1.09369 1.10717 1.12272 1.12899 1.13583 1.16813 1.18984 1.22658 1.24823 1.26590 1.27508 1.28478 1.29765 1.30196 1.30656 1.31672 1.32247 1.33104 1.33892 1.34873 1.35232 1.36427 1.37238 1.38234 1.39480 1.39823 1.41958 1.42406 1.43049 1.43853 1.44711 1.45727 1.46785 1.48777 1.50468 1.51143 1.52204 1.54500 1.55658 1.57404 1.59064 1.59646 1.59855 1.62131 1.62830 1.65459 1.67591 1.70427 1.71463 1.72065 1.73219 1.75371 1.76387 1.76984 1.81373 1.84052 1.85678 1.88373 1.97014 2.01260 2.01842 2.02742 2.03520 2.05485 2.09288 2.12259 2.17740 2.19749 2.20569 2.21939 2.26450 2.27214 2.30092 2.31101 2.33089 2.35491 2.36402 2.39241 2.41945 2.43906 2.47430 2.52565 2.56834 2.60491 2.61647 2.64989 2.67550 2.69931 2.71694 2.72484 2.74782 2.76280 2.81004 2.83696 2.85100 2.91002 2.91785 3.07597 3.08263 3.08690 3.09683 3.10770 3.12036 3.13057 3.13788 3.15422 3.15761 3.17385 3.18041 3.19183 3.20880 3.24424 3.27037 3.29107 3.30245 3.31359 3.32437 3.33524 3.34025 3.36865 3.48280 3.62092 3.66948 3.67951 3.69634 3.70647 3.71945 3.74643 3.77205 3.79193 3.80805 3.81452 3.81706 3.83516 3.84219 3.87874 3.88514 3.89954 3.91715 3.92453 3.93036 3.93445 3.94493 3.94899 3.95447 3.97368 4.08524 4.23114 4.24504 4.36938 4.63942 4.65045 4.98040 5.00077 5.00654 5.01001 5.03153 5.04162 5.07987 5.10970 5.36246 5.38074 5.40286 5.42105 5.42654 5.46033 5.47408 5.57415 5.62035 5.62669 5.65344 5.66393 5.67818 5.70887 5.73547 5.80037 6.32033 6.33104 6.34504 6.40935 6.43288 6.44333 6.53436 6.61515 6.62736 14.55003 49.86894 49.88044 49.89366 49.91061 49.92219 49.93160 49.95545 49.98247 66.82489 66.84186 66.85165 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 1.055196 -0.464601 -0.393918 -0.455205 -0.947504 0.578895 0.568322 0.288074 0.320821 -0.786896 0.381455 -0.814704 0.418176 0.445685 0.411350 -0.638030 0.368147 -0.689407 0.373430 -0.740704 0.390685 0.350392 -0.641574 0.319338 0.314110 -0.750416 0.325447 0.413435 -0.00000 6.1359 0.1647 5.3308 8.1298 -63.8012 -66.5487 -90.0499 -8.9898 9.5422 -4.8540 9.6654 6.9179 -16.5833 -8.9898 9.5422 -4.8540 60.3200 -44.0924 7.4783 40.0017 32.4458 28.6240 -6.1704 -12.1277 48.6872 15.3403 -1291.3010 -1109.7574 -741.8129 -99.3616 53.5688 -29.0509 -63.5503 29.5335 -7.2453 -420.2998 -445.6904 -305.5041 -28.4372 123.7044 1.9411 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-173 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF48 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5590022 RMSD=1.848e-09 Dipole=-1.6102627,2.5601294,-1.0408113 Quadrupole=10.7902956,-2.2608287,-8.5294669,-5.210009,9.1227969,3.9447573 PG=C01 [X(B1F3H16O8)] 0 0.5734373394 -1.6323668681 -0.5622164321 0 -0.528309356 -2.0761444654 -1.312642934 0 1.4938564888 -2.6615210441 -0.3667176474 0 1.2198614832 -0.5687128439 -1.2613853266 0 0.0812669341 -1.1505303432 0.755413839 0 0.644922676 -0.4105754523 1.2107446838 0 -0.9228638213 -0.8869725098 0.8171600354 0 0.2588347678 1.0787146144 -1.5552650545 0 -1.9916574587 -0.8846947714 -1.9333262285 0 -2.3506646502 -0.4968657001 0.9629937729 0 -2.620068921 -0.277777857 0.0479837084 0 1.44430567 0.6916689846 1.8478720243 0 0.9737090607 1.5090323611 1.566639424 0 -2.3769772873 0.3530029291 1.4657267456 0 2.2774562498 0.6774861448 1.329200458 0 -0.4320520505 1.7592033739 -1.5717445197 0 -1.255760899 1.240375162 -1.6623290907 0 -2.5396418345 -0.1010250161 -1.7684913522 0 -3.2671059839 -0.1428354416 -2.4018113689 0 -0.1139676378 2.7606999546 0.9327187301 0 -0.2585787725 2.4731047409 -0.0027273419 0 0.1686592703 3.6827359817 0.8965324837 0 3.5684251754 0.4059914171 0.0614237294 0 2.9383481093 -0.0115903436 -0.5471180416 0 4.1687291243 -0.3047732454 0.3206192414 0 -2.2645416542 1.8467027653 2.3649359577 0 -3.0395605977 2.3999549015 2.2079511644 0 -1.5307296167 2.2819719946 1.876426306 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:.5734,-1.6324,-.5622;-.5283,-2.0761,-1.3126;1.4939,-2.6615,-.3667;1.2199,-.5687,-1.2614;.0813,-1.1505,.7554;.6449,-.4106,1.2107;-.9229,-.887,.8172;.2588,1.0787,-1.5553;-1.9917,-.8847,-1.9333;-2.3507,-.4969,.963;-2.6201,-.2778,.048;1.4443,.6917,1.8479;.9737,1.509,1.5666;-2.377,.353,1.4657;2.2775,.6775,1.3292;-.4321,1.7592,-1.5717;-1.2558,1.2404,-1.6623;-2.5396,-.101,-1.7685;-3.2671,-.1428,-2.4018;-.114,2.7607,.9327;-.2586,2.4731,-.0027;.1687,3.6827,.8965;3.5684,.406,.0614;2.9383,-.0116,-.5471;4.1687,-.3048,.3206;-2.2645,1.8467,2.3649;-3.0396,2.4,2.208;-1.5307,2.282,1.8764; 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/ CONF48 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 56 951.3759573234 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) -0.0305886301 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.404964 0.000000 1.394471 2.307942 0.000000 1.427607 2.308913 2.292455 0.000000 1.486791 2.346317 2.353228 2.387967 0.000000 2.154362 3.243159 2.876775 2.543027 1.035648 0.000000 2.167305 2.471005 3.223527 3.002151 1.039978 1.685176 0.000000 2.904321 3.260613 4.114278 1.929755 3.215634 3.165100 3.299809 0.000000 3.003110 1.986501 4.214283 3.296241 3.405438 4.130560 2.950847 3.010419 0.000000 3.487980 3.315663 4.608059 4.207337 2.526788 3.007053 1.487302 3.953931 2.944141 0.000000 3.522178 3.075855 4.772692 4.067451 2.925640 3.468403 1.960422 3.563505 2.165373 0.978684 0.000000 3.459491 4.641213 4.018799 3.362502 2.538708 1.503292 3.026213 3.624429 5.346796 4.073994 4.549568 0.000000 3.815840 4.837336 4.626223 3.517860 2.920242 1.979812 3.146355 3.231487 5.174272 3.929310 4.291182 0.984193 0.000000 4.093799 4.127671 5.237228 4.606946 2.967848 3.127291 2.018074 4.074378 3.637847 0.987780 1.570660 3.855247 3.545939 0.000000 3.437522 4.736469 3.826112 3.063112 2.914468 1.965471 3.598856 3.543439 5.595518 4.788811 5.151679 0.981510 1.564482 4.667728 0.000000 3.678710 3.845295 4.970314 2.871295 3.761079 3.689182 3.598612 0.969877 3.090843 3.898182 3.400034 4.044023 3.447927 3.871223 4.114247 0.000000 3.578947 3.413322 4.946089 3.092291 3.653704 3.820051 3.283945 1.526957 2.265150 3.333038 2.662949 4.462393 3.933059 3.439373 4.663659 0.977693 0.000000 3.673060 2.855583 4.978978 3.822271 3.786915 4.371855 3.149171 3.044458 0.970359 2.766480 1.826826 5.438592 5.104803 3.269980 5.779810 2.817995 1.859832 0.000000 4.511384 3.524908 5.757790 4.649174 4.711170 5.331624 4.051048 3.826367 1.548096 3.505298 2.537393 6.399500 6.038359 3.999504 6.733168 3.513445 2.550611 0.965426 0.000000 4.691097 5.348681 5.802940 4.204543 3.920112 3.272644 3.738072 3.026239 5.002883 3.951641 4.036787 2.747109 1.775266 3.346986 3.196230 2.715973 3.217041 4.622759 5.430644 0.000000 4.226130 4.741761 5.437637 3.608692 3.717661 3.256446 3.521876 2.149980 4.243300 3.759011 3.625819 3.081890 2.216051 3.337484 3.380792 1.732502 2.295272 3.866176 4.652954 0.989284 0.000000 5.526492 6.207328 6.603147 4.882259 4.836116 4.132887 4.698932 3.577760 5.791070 4.880623 4.917592 3.388038 2.412910 4.229819 3.696722 3.186412 3.813381 5.362284 6.108891 0.965058 1.566655 0.000000 3.676110 4.983201 3.727838 2.866291 3.881321 3.245703 4.734403 3.744279 6.046438 6.055048 6.226169 2.790142 3.196080 6.109230 1.829636 4.527940 5.190404 6.396416 7.286510 4.456885 4.350061 4.795088 0.000000 2.867045 4.106839 3.023447 1.942617 3.340163 2.917031 4.187661 3.063481 5.195078 5.521738 5.596517 2.909074 3.261912 5.695363 2.105273 3.942736 4.516820 5.613210 6.478022 4.380884 4.085390 4.837701 0.970410 0.000000 3.932941 5.278965 3.630652 3.356817 4.196629 3.636032 5.148770 4.551951 6.585358 6.553781 6.794324 3.278396 3.879512 6.677590 2.357749 5.385929 5.978684 7.029092 7.920195 5.302196 5.236622 5.677364 0.965781 1.533871 0.000000 5.359689 5.650471 6.473915 5.579024 4.132407 3.859073 3.415946 4.724956 5.100006 2.732247 3.163556 3.918802 3.352248 1.747100 4.803078 4.343170 4.195728 4.577613 5.261680 2.740731 3.165769 3.383444 6.434697 6.245268 7.084847 0.000000 6.081710 6.223860 7.266315 6.244354 4.945238 4.740139 4.149530 5.175605 5.388618 3.227393 3.465788 4.811752 4.160692 2.275945 5.657718 4.636352 4.416519 4.724078 5.269485 3.211767 3.553352 3.695676 7.228343 7.010089 7.926980 0.965084 0.000000 5.069176 5.492558 6.214333 5.053515 3.954399 3.525111 3.396138 4.053008 4.975384 3.037860 3.328991 3.373531 2.639245 2.146097 4.168466 3.656537 3.699097 4.470123 5.215171 1.768327 2.277305 2.410447 5.728431 5.577334 6.449466 0.983149 1.549322 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:-1.565,-.9364,-.3668;-1.154,-2.2575,-.1224;-2.8095,-.9069,-.9952;-1.6639,-.2384,.8746;-.5535,-.2832,-1.239;-.457,.7429,-1.1372;.397,-.7048,-1.258;-.0677,.0372,1.9235;.4916,-2.7321,.8841;1.7728,-1.2659,-1.3242;1.8592,-1.7538,-.4802;-.2929,2.2262,-.9564;.4576,2.299,-.3239;2.4055,-.5095,-1.2678;-1.0933,2.4678,-.4422;.85,.0237,2.2368;1.1796,-.8435,1.9283;1.4043,-2.5043,1.122;1.7792,-3.2915,1.5366;1.8392,2.0845,.77;1.5384,1.352,1.3631;2.1249,2.8046,1.3454;-2.5987,2.457,.5975;-2.504,1.5114,.7937;-3.397,2.5179,.0573;3.3977,.9247,-1.1633;4.272,.7115,-.8148;2.9351,1.3962,-.4351; 0.6137407 0.4910739 0.3792992 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= 1.40D-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 -936.559002229186 -936.559002229 1 9.335205011485e+02 -4.122652323150e+03 1.301216026366e+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 7.8460 158.02 0.0161 0.000 55 57 0.54039 56 57 0.40790 -936.270666962 2 Singlet-A 7.9124 156.70 0.0214 0.000 52 57 -0.12372 54 57 0.44346 54 58 -0.20220 55 57 -0.28181 56 57 0.35817 3 Singlet-A 7.9592 155.78 0.1010 0.000 52 57 -0.12607 54 57 0.40965 55 57 0.29157 56 57 -0.37071 56 59 -0.12124 4 Singlet-A 8.0481 154.05 0.0272 0.000 52 57 0.13845 53 57 0.63878 53 59 0.15262 54 57 0.10240 5 Singlet-A 8.0767 153.51 0.0858 0.000 51 57 -0.13420 51 58 0.11085 52 57 0.60056 53 57 -0.17477 54 57 0.21758 6 Singlet-A 8.1671 151.81 0.0398 0.000 50 57 -0.25421 50 58 -0.13056 51 57 0.57851 52 57 0.17830 52 58 0.11720 7 Singlet-A 8.1932 151.33 0.0786 0.000 50 57 0.58300 50 58 0.20382 51 57 0.26543 8 Singlet-A 8.6505 143.33 0.0062 0.000 54 58 0.10054 55 58 0.32727 56 57 -0.16370 56 58 0.53980 56 59 0.13729 9 Singlet-A 8.6571 143.22 0.0133 0.000 51 57 -0.10372 52 57 0.10560 52 58 0.10998 54 57 -0.21496 54 58 -0.43098 55 58 0.43504 56 58 -0.11364 10 Singlet-A 8.6891 142.69 0.0106 0.000 54 58 0.40649 55 57 -0.14225 55 58 0.31915 56 57 0.15897 56 59 -0.31230 56 60 0.11444 56 61 -0.11420 11 Singlet-A 8.7972 140.94 0.0034 0.000 49 57 0.11779 52 58 -0.38311 53 58 0.40384 54 58 -0.15708 55 58 -0.12471 56 58 0.16777 56 59 -0.23698 12 Singlet-A 8.8177 140.61 0.0005 0.000 51 57 -0.11748 51 58 -0.23586 52 58 0.38360 55 58 -0.21799 56 58 0.28112 56 59 -0.34431 13 Singlet-A 8.8415 140.23 0.0192 0.000 52 58 -0.11101 52 59 -0.10166 53 57 0.11159 53 58 -0.23554 53 59 -0.18447 55 59 0.55473 55 61 0.10148 56 58 0.10789 14 Singlet-A 8.8677 139.82 0.0205 0.000 51 58 -0.26016 52 58 0.21568 53 58 0.35001 53 59 0.15066 54 58 0.15291 55 59 0.27741 56 59 0.28134 15 Singlet-A 8.9212 138.98 0.0169 0.000 50 58 -0.10705 51 58 0.42951 52 57 -0.11279 52 58 0.11834 52 59 0.12797 53 59 0.36529 53 61 0.11018 54 58 -0.10255 55 59 0.18438 56 58 0.13003 16 Singlet-A 8.9415 138.66 0.0109 0.000 50 57 0.11571 50 58 -0.24968 51 58 -0.31437 52 58 -0.19750 53 58 -0.26539 53 59 0.19865 54 59 0.34129 17 Singlet-A 8.9582 138.40 0.0167 0.000 50 57 -0.16965 50 58 0.42028 50 59 -0.13039 52 59 0.15423 53 59 -0.10079 54 59 0.42417 18 Singlet-A 8.9712 138.20 0.0090 0.000 50 57 -0.12332 50 58 0.30488 50 59 -0.10128 51 58 -0.16694 52 58 -0.14213 53 58 -0.23173 53 59 0.35775 54 59 -0.31919 19 Singlet-A 9.0176 137.49 0.0155 0.000 49 57 -0.14323 51 59 0.18447 52 59 0.58582 53 59 -0.19423 54 59 -0.12705 20 Singlet-A 9.1063 136.15 0.0025 0.000 49 57 -0.30317 55 60 0.39953 56 60 0.42583 PT5373.600S Fri May 5 11:07:44 2023 -24.66042 -24.65702 -24.64891 -19.16074 -19.14243 -19.13363 -19.13233 -19.12721 -19.12710 -19.12550 -19.12474 -6.87460 -1.21289 -1.17107 -1.16545 -1.06149 -1.03338 -1.02818 -1.02350 -1.01887 -1.01100 -1.00468 -1.00314 -0.59775 -0.57928 -0.55748 -0.55082 -0.54634 -0.53749 -0.53664 -0.53340 -0.53000 -0.52423 -0.51244 -0.50476 -0.44278 -0.43924 -0.43382 -0.42668 -0.42552 -0.41384 -0.40711 -0.40346 -0.39875 -0.39734 -0.38830 -0.38187 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1.22658 1.24823 1.26590 1.27508 1.28478 1.29765 1.30196 1.30656 1.31672 1.32247 1.33104 1.33892 1.34873 1.35232 1.36427 1.37238 1.38234 1.39480 1.39823 1.41958 1.42406 1.43049 1.43853 1.44711 1.45727 1.46785 1.48777 1.50468 1.51143 1.52204 1.54500 1.55658 1.57404 1.59064 1.59646 1.59855 1.62131 1.62830 1.65459 1.67591 1.70427 1.71463 1.72065 1.73219 1.75371 1.76387 1.76984 1.81373 1.84052 1.85678 1.88373 1.97014 2.01260 2.01842 2.02742 2.03520 2.05485 2.09288 2.12259 2.17740 2.19749 2.20569 2.21939 2.26450 2.27214 2.30092 2.31101 2.33089 2.35491 2.36402 2.39241 2.41945 2.43906 2.47430 2.52565 2.56834 2.60491 2.61647 2.64989 2.67550 2.69931 2.71694 2.72484 2.74782 2.76280 2.81004 2.83696 2.85100 2.91002 2.91785 3.07597 3.08263 3.08690 3.09683 3.10770 3.12036 3.13057 3.13788 3.15422 3.15761 3.17385 3.18041 3.19183 3.20880 3.24424 3.27037 3.29107 3.30245 3.31359 3.32437 3.33524 3.34025 3.36865 3.48280 3.62092 3.66948 3.67951 3.69634 3.70647 3.71945 3.74643 3.77205 3.79193 3.80805 3.81452 3.81706 3.83516 3.84219 3.87874 3.88514 3.89954 3.91715 3.92453 3.93036 3.93445 3.94493 3.94899 3.95447 3.97368 4.08524 4.23114 4.24504 4.36938 4.63942 4.65045 4.98040 5.00077 5.00654 5.01001 5.03153 5.04162 5.07987 5.10970 5.36246 5.38074 5.40286 5.42105 5.42654 5.46033 5.47408 5.57415 5.62035 5.62669 5.65344 5.66393 5.67818 5.70887 5.73547 5.80037 6.32033 6.33104 6.34504 6.40935 6.43288 6.44333 6.53436 6.61515 6.62736 14.55003 49.86894 49.88044 49.89366 49.91061 49.92219 49.93160 49.95545 49.98247 66.82489 66.84186 66.85165 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 1.055196 -0.464601 -0.393918 -0.455205 -0.947504 0.578895 0.568322 0.288074 0.320821 -0.786896 0.381455 -0.814704 0.418176 0.445685 0.411350 -0.638030 0.368147 -0.689407 0.373430 -0.740704 0.390685 0.350392 -0.641574 0.319338 0.314110 -0.750416 0.325447 0.413435 -0.00000 6.1359 0.1647 5.3308 8.1298 -63.8012 -66.5487 -90.0499 -8.9898 9.5422 -4.8540 9.6654 6.9179 -16.5833 -8.9898 9.5422 -4.8540 60.3200 -44.0924 7.4783 40.0017 32.4458 28.6240 -6.1704 -12.1277 48.6872 15.3403 -1291.3010 -1109.7574 -741.8129 -99.3616 53.5688 -29.0509 -63.5503 29.5335 -7.2453 -420.2998 -445.6904 -305.5041 -28.4372 123.7044 1.9411 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-173 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/ CONF48 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5590022 RMSD=1.848e-09 PG=C01 [X(B1F3H16O8)] 0 0.5734373394 -1.6323668681 -0.5622164321 0 -0.528309356 -2.0761444654 -1.312642934 0 1.4938564888 -2.6615210441 -0.3667176474 0 1.2198614832 -0.5687128439 -1.2613853266 0 0.0812669341 -1.1505303432 0.755413839 0 0.644922676 -0.4105754523 1.2107446838 0 -0.9228638213 -0.8869725098 0.8171600354 0 0.2588347678 1.0787146144 -1.5552650545 0 -1.9916574587 -0.8846947714 -1.9333262285 0 -2.3506646502 -0.4968657001 0.9629937729 0 -2.620068921 -0.277777857 0.0479837084 0 1.44430567 0.6916689846 1.8478720243 0 0.9737090607 1.5090323611 1.566639424 0 -2.3769772873 0.3530029291 1.4657267456 0 2.2774562498 0.6774861448 1.329200458 0 -0.4320520505 1.7592033739 -1.5717445197 0 -1.255760899 1.240375162 -1.6623290907 0 -2.5396418345 -0.1010250161 -1.7684913522 0 -3.2671059839 -0.1428354416 -2.4018113689 0 -0.1139676378 2.7606999546 0.9327187301 0 -0.2585787725 2.4731047409 -0.0027273419 0 0.1686592703 3.6827359817 0.8965324837 0 3.5684251754 0.4059914171 0.0614237294 0 2.9383481093 -0.0115903436 -0.5471180416 0 4.1687291243 -0.3047732454 0.3206192414 0 -2.2645416542 1.8467027653 2.3649359577 0 -3.0395605977 2.3999549015 2.2079511644 0 -1.5307296167 2.2819719946 1.876426306 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:.5734,-1.6324,-.5622;-.5283,-2.0761,-1.3126;1.4939,-2.6615,-.3667;1.2199,-.5687,-1.2614;.0813,-1.1505,.7554;.6449,-.4106,1.2107;-.9229,-.887,.8172;.2588,1.0787,-1.5553;-1.9917,-.8847,-1.9333;-2.3507,-.4969,.963;-2.6201,-.2778,.048;1.4443,.6917,1.8479;.9737,1.509,1.5666;-2.377,.353,1.4657;2.2775,.6775,1.3292;-.4321,1.7592,-1.5717;-1.2558,1.2404,-1.6623;-2.5396,-.101,-1.7685;-3.2671,-.1428,-2.4018;-.114,2.7607,.9327;-.2586,2.4731,-.0027;.1687,3.6827,.8965;3.5684,.406,.0614;2.9383,-.0116,-.5471;4.1687,-.3048,.3206;-2.2645,1.8467,2.3649;-3.0396,2.4,2.208;-1.5307,2.282,1.8764; 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/ CONF48 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 56 951.3759573234 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) -0.0305886301 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.404964 0.000000 1.394471 2.307942 0.000000 1.427607 2.308913 2.292455 0.000000 1.486791 2.346317 2.353228 2.387967 0.000000 2.154362 3.243159 2.876775 2.543027 1.035648 0.000000 2.167305 2.471005 3.223527 3.002151 1.039978 1.685176 0.000000 2.904321 3.260613 4.114278 1.929755 3.215634 3.165100 3.299809 0.000000 3.003110 1.986501 4.214283 3.296241 3.405438 4.130560 2.950847 3.010419 0.000000 3.487980 3.315663 4.608059 4.207337 2.526788 3.007053 1.487302 3.953931 2.944141 0.000000 3.522178 3.075855 4.772692 4.067451 2.925640 3.468403 1.960422 3.563505 2.165373 0.978684 0.000000 3.459491 4.641213 4.018799 3.362502 2.538708 1.503292 3.026213 3.624429 5.346796 4.073994 4.549568 0.000000 3.815840 4.837336 4.626223 3.517860 2.920242 1.979812 3.146355 3.231487 5.174272 3.929310 4.291182 0.984193 0.000000 4.093799 4.127671 5.237228 4.606946 2.967848 3.127291 2.018074 4.074378 3.637847 0.987780 1.570660 3.855247 3.545939 0.000000 3.437522 4.736469 3.826112 3.063112 2.914468 1.965471 3.598856 3.543439 5.595518 4.788811 5.151679 0.981510 1.564482 4.667728 0.000000 3.678710 3.845295 4.970314 2.871295 3.761079 3.689182 3.598612 0.969877 3.090843 3.898182 3.400034 4.044023 3.447927 3.871223 4.114247 0.000000 3.578947 3.413322 4.946089 3.092291 3.653704 3.820051 3.283945 1.526957 2.265150 3.333038 2.662949 4.462393 3.933059 3.439373 4.663659 0.977693 0.000000 3.673060 2.855583 4.978978 3.822271 3.786915 4.371855 3.149171 3.044458 0.970359 2.766480 1.826826 5.438592 5.104803 3.269980 5.779810 2.817995 1.859832 0.000000 4.511384 3.524908 5.757790 4.649174 4.711170 5.331624 4.051048 3.826367 1.548096 3.505298 2.537393 6.399500 6.038359 3.999504 6.733168 3.513445 2.550611 0.965426 0.000000 4.691097 5.348681 5.802940 4.204543 3.920112 3.272644 3.738072 3.026239 5.002883 3.951641 4.036787 2.747109 1.775266 3.346986 3.196230 2.715973 3.217041 4.622759 5.430644 0.000000 4.226130 4.741761 5.437637 3.608692 3.717661 3.256446 3.521876 2.149980 4.243300 3.759011 3.625819 3.081890 2.216051 3.337484 3.380792 1.732502 2.295272 3.866176 4.652954 0.989284 0.000000 5.526492 6.207328 6.603147 4.882259 4.836116 4.132887 4.698932 3.577760 5.791070 4.880623 4.917592 3.388038 2.412910 4.229819 3.696722 3.186412 3.813381 5.362284 6.108891 0.965058 1.566655 0.000000 3.676110 4.983201 3.727838 2.866291 3.881321 3.245703 4.734403 3.744279 6.046438 6.055048 6.226169 2.790142 3.196080 6.109230 1.829636 4.527940 5.190404 6.396416 7.286510 4.456885 4.350061 4.795088 0.000000 2.867045 4.106839 3.023447 1.942617 3.340163 2.917031 4.187661 3.063481 5.195078 5.521738 5.596517 2.909074 3.261912 5.695363 2.105273 3.942736 4.516820 5.613210 6.478022 4.380884 4.085390 4.837701 0.970410 0.000000 3.932941 5.278965 3.630652 3.356817 4.196629 3.636032 5.148770 4.551951 6.585358 6.553781 6.794324 3.278396 3.879512 6.677590 2.357749 5.385929 5.978684 7.029092 7.920195 5.302196 5.236622 5.677364 0.965781 1.533871 0.000000 5.359689 5.650471 6.473915 5.579024 4.132407 3.859073 3.415946 4.724956 5.100006 2.732247 3.163556 3.918802 3.352248 1.747100 4.803078 4.343170 4.195728 4.577613 5.261680 2.740731 3.165769 3.383444 6.434697 6.245268 7.084847 0.000000 6.081710 6.223860 7.266315 6.244354 4.945238 4.740139 4.149530 5.175605 5.388618 3.227393 3.465788 4.811752 4.160692 2.275945 5.657718 4.636352 4.416519 4.724078 5.269485 3.211767 3.553352 3.695676 7.228343 7.010089 7.926980 0.965084 0.000000 5.069176 5.492558 6.214333 5.053515 3.954399 3.525111 3.396138 4.053008 4.975384 3.037860 3.328991 3.373531 2.639245 2.146097 4.168466 3.656537 3.699097 4.470123 5.215171 1.768327 2.277305 2.410447 5.728431 5.577334 6.449466 0.983149 1.549322 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:-1.565,-.9364,-.3668;-1.154,-2.2575,-.1224;-2.8095,-.9069,-.9952;-1.6639,-.2384,.8746;-.5535,-.2832,-1.239;-.457,.7429,-1.1372;.397,-.7048,-1.258;-.0677,.0372,1.9235;.4916,-2.7321,.8841;1.7728,-1.2659,-1.3242;1.8592,-1.7538,-.4802;-.2929,2.2262,-.9564;.4576,2.299,-.3239;2.4055,-.5095,-1.2678;-1.0933,2.4678,-.4422;.85,.0237,2.2368;1.1796,-.8435,1.9283;1.4043,-2.5043,1.122;1.7792,-3.2915,1.5366;1.8392,2.0845,.77;1.5384,1.352,1.3631;2.1249,2.8046,1.3454;-2.5987,2.457,.5975;-2.504,1.5114,.7937;-3.397,2.5179,.0573;3.3977,.9247,-1.1633;4.272,.7115,-.8148;2.9351,1.3962,-.4351; 0.6137407 0.4910739 0.3792992 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= 3.95D-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= 678 678 678 678 678 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.565158488371 -936.602339391039 -0.037180902668 -936.602507253646 -0.000167862607 -936.602662919182 -0.000155665536 -936.602672559068 -0.000009639887 -936.602673429897 -0.000000870829 -936.602673463766 -0.000000033868 -936.602673474326 -0.000000010560 -936.602673474312 0.000000000013 -936.602673474380 -0.000000000068 -936.602673474 10 9.334004721408e+02 -4.122944928914e+03 1.301584989893e+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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5.75120 5.77562 5.78385 5.78969 5.79706 5.80651 5.85995 5.90144 5.91683 5.92643 5.97842 6.10284 6.44887 6.45333 6.50116 6.51965 6.56378 6.60379 6.64074 6.64325 6.64643 6.65942 6.66968 6.70779 6.73725 6.75436 6.76181 6.78765 6.86452 6.88362 6.91042 6.93030 6.94273 6.94954 6.96339 6.96804 6.99387 7.01193 7.01443 7.01965 7.03676 7.04938 7.07899 7.09020 7.09921 7.13038 7.13633 7.15331 7.16434 7.22192 7.35770 7.37115 7.40166 7.44528 7.45289 7.65640 8.04179 8.06460 14.35371 14.35500 14.37731 14.37980 14.38820 14.39277 14.39872 14.40682 14.42967 14.43660 14.44398 14.44979 14.45045 14.45392 14.45835 14.46105 14.47085 14.47703 14.48275 14.49879 14.50403 14.51117 14.52321 14.59503 14.66776 14.67202 14.67379 14.67640 14.68533 14.71188 14.72209 14.76786 14.92038 15.04455 15.05089 15.05422 15.06637 15.08062 15.08232 15.09496 16.00704 19.32893 19.35791 19.36228 19.36391 19.38550 19.39895 19.40017 19.40448 19.43667 19.49338 19.50285 19.57224 19.58937 19.61923 19.63897 50.00084 50.01309 50.02262 50.04285 50.05652 50.06918 50.09227 50.14487 66.98126 67.06358 67.07340 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 1.199169 -0.379020 -0.523992 -0.451103 -1.174383 0.700913 0.705433 0.331155 0.341471 -0.932664 0.411799 -0.952916 0.474113 0.508277 0.450202 -0.736489 0.390296 -0.658367 0.332965 -0.767893 0.465620 0.310173 -0.675906 0.372933 0.285550 -0.807176 0.297935 0.481908 -0.00000 6.1703 0.3086 5.1228 8.0256 -63.7528 -65.8584 -88.6893 -9.0215 9.1587 -4.7251 9.0140 6.9084 -15.9224 -9.0215 9.1587 -4.7251 60.1231 -41.3254 6.8852 38.9463 31.7736 27.5963 -4.8339 -11.3449 47.6521 14.6110 -1297.2284 -1103.0407 -731.9457 -98.6983 50.6678 -31.7203 -61.0038 28.2499 -6.6724 -417.1856 -439.9722 -302.3146 -28.8892 120.9223 1.5434 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-173 LAMSABHI 05-May-2023 0 Single Point 8h2O-BF3/ CONF48water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.6026735 RMSD=2.382e-09 Dipole=-1.5955586,2.5568851,-0.9415267 Quadrupole=10.584354,-2.3920597,-8.1922943,-4.8203145,8.9469432,3.7005722 PG=C01 [X(B1F3H16O8)] 0 0.5734373394 -1.6323668681 -0.5622164321 0 -0.528309356 -2.0761444654 -1.312642934 0 1.4938564888 -2.6615210441 -0.3667176474 0 1.2198614832 -0.5687128439 -1.2613853266 0 0.0812669341 -1.1505303432 0.755413839 0 0.644922676 -0.4105754523 1.2107446838 0 -0.9228638213 -0.8869725098 0.8171600354 0 0.2588347678 1.0787146144 -1.5552650545 0 -1.9916574587 -0.8846947714 -1.9333262285 0 -2.3506646502 -0.4968657001 0.9629937729 0 -2.620068921 -0.277777857 0.0479837084 0 1.44430567 0.6916689846 1.8478720243 0 0.9737090607 1.5090323611 1.566639424 0 -2.3769772873 0.3530029291 1.4657267456 0 2.2774562498 0.6774861448 1.329200458 0 -0.4320520505 1.7592033739 -1.5717445197 0 -1.255760899 1.240375162 -1.6623290907 0 -2.5396418345 -0.1010250161 -1.7684913522 0 -3.2671059839 -0.1428354416 -2.4018113689 0 -0.1139676378 2.7606999546 0.9327187301 0 -0.2585787725 2.4731047409 -0.0027273419 0 0.1686592703 3.6827359817 0.8965324837 0 3.5684251754 0.4059914171 0.0614237294 0 2.9383481093 -0.0115903436 -0.5471180416 0 4.1687291243 -0.3047732454 0.3206192414 0 -2.2645416542 1.8467027653 2.3649359577 0 -3.0395605977 2.3999549015 2.2079511644 0 -1.5307296167 2.2819719946 1.876426306