Gaussian 16 GINC-DEPAZ16 LAMSABHI Optimization 8h2O-BF3/ CONF39 gas 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 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:-.496,-1.6579,-.3191;-1.5612,-2.4434,.0341;.6459,-2.3971,-.5946;-.8276,-.8642,-1.4395;-.1819,-.7431,.8525;.7071,-.2655,.7838;-.9186,-.0205,1.0573;2.4989,3.5771,1.2889;-3.8302,-.9339,-.1845;-1.8896,1.0338,1.1928;-1.5042,1.8483,.8169;2.0388,.5361,.5043;1.8328,.871,-.4068;-2.6311,.7677,.6077;2.7089,-.1793,.4124;1.7564,3.0495,1.5889;2.0027,2.1232,1.4007;-3.6374,-.0866,-.5957;-2.9696,-.3029,-1.255;3.4262,-1.749,.1516;3.6029,-2.2314,.9622;2.664,-2.1898,-.2439;1.0406,1.4937,-1.7651;.4494,2.1502,-1.3631;.466,.7706,-2.0386;-.435,3.1408,.073;-.8141,4.0177,-.0114;.342,3.2193,.681; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084058/Gau-9375.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084058/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF39/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 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=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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/ CONF39 gas 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 12 13 14 15 16 16 18 20 20 23 23 24 26 26 2 3 4 5 6 7 12 10 16 18 11 14 26 13 15 17 23 18 20 17 28 19 21 22 24 25 26 27 28 1.3698 1.3879 1.4125 1.5193 1.0116 1.052 1.5793 1.4397 0.9591 0.9614 0.9763 0.9813 1.835 0.9923 0.9845 1.8232 1.6913 1.7862 1.7454 0.9767 1.6893 0.9629 0.9596 0.9652 0.9706 0.9633 1.956 0.959 0.9897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 2 2 2 3 3 4 1 1 6 7 7 11 6 6 6 13 13 15 12 10 12 8 8 17 12 9 9 14 15 15 21 13 13 24 23 11 11 11 24 24 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 12 12 12 13 14 15 16 16 16 17 18 18 18 20 20 20 23 23 23 24 26 26 26 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 17 15 17 17 23 18 20 17 28 28 16 14 19 19 21 22 22 24 25 25 26 24 27 28 27 28 28 112.6825 110.1373 107.8884 109.5702 107.6752 108.7733 114.4325 114.764 107.7216 107.9665 104.7654 107.1496 99.1318 102.8084 109.7619 107.5081 98.8307 133.7853 163.521 163.1522 161.2884 105.4352 115.1384 101.714 157.7057 104.2609 103.5278 100.252 113.6699 98.4776 105.1859 101.6367 103.3591 105.1874 157.2265 101.7923 116.6997 105.3212 125.2574 97.8302 106.9718 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A42 A43 A44 A45 A46 A47 A48 A49 5 5 10 16 5 5 10 16 6 7 11 28 6 7 11 28 12 10 26 26 12 10 26 26 3 8 4 1 3 8 4 1 -1 -1 -1 -1 -2 -2 -2 -2 178.1305 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.3579 171.357 169.3426 172.8808 174.0606 190.2512 184.7783 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2 2 3 3 4 4 1 1 6 6 1 1 1 7 7 7 7 7 7 14 14 14 7 11 6 15 17 6 13 17 6 13 15 12 12 10 10 19 12 12 8 28 8 8 8 17 17 17 15 13 25 23 23 23 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 14 14 14 15 15 16 16 16 16 16 16 16 16 20 23 23 24 24 24 5 5 5 5 5 5 10 10 10 10 12 12 12 12 12 12 26 26 26 26 26 26 14 14 13 13 13 15 15 15 17 17 17 23 23 18 18 18 20 20 17 17 26 26 26 26 26 26 21 24 24 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 17 13 15 17 24 27 28 24 27 28 18 18 23 23 23 20 20 20 16 16 16 24 25 9 19 9 21 22 12 12 11 24 27 11 24 27 22 26 26 11 27 28 167.1229 -67.5838 45.2427 170.5361 -73.4183 51.875 -101.7309 11.0333 24.4749 137.2391 50.2892 -59.546 152.2119 -75.9628 174.2019 25.9598 37.9796 178.6364 -62.1178 -71.9223 68.7345 -172.0197 -7.7971 106.733 38.8464 145.4741 -72.9638 20.2689 -83.7582 154.5516 -77.3248 25.7649 150.5581 38.0039 -70.8902 69.0804 -37.8519 106.9323 -96.1367 14.6266 -100.0069 20.4789 172.0488 69.5546 -60.5858 60.7519 -41.7424 -171.8827 106.6047 -5.5193 101.9589 -67.9887 156.8011 39.5396 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 560 372 941.8925957141 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= 1.55D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 34 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00088 0.00205 0.00296 0.00447 0.00483 0.00746 0.00862 0.01143 0.01342 0.01490 0.01683 0.01796 0.02257 0.02348 0.02633 0.02935 0.03083 0.03261 0.03696 0.04095 0.04566 0.04654 0.05029 0.05208 0.05526 0.05742 0.06288 0.06368 0.06545 0.06751 0.07000 0.07301 0.07552 0.08009 0.08101 0.08873 0.09831 0.10309 0.11024 0.11311 0.11427 0.12122 0.12278 0.12981 0.13785 0.14005 0.15554 0.15648 0.16093 0.17618 0.18686 0.24090 0.24968 0.26120 0.28916 0.32962 0.34528 0.39064 0.40617 0.44613 0.45508 0.47426 0.48848 0.50309 0.50524 0.51375 0.51715 0.52113 0.54159 0.54866 0.55074 0.55288 0.55620 0.55696 0.55981 0.59943 1.03875 -2.54172577e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2.59343 2.63740 2.70913 2.86866 1.90427 1.96820 3.06036 2.80053 1.81603 1.81976 1.84633 1.85663 3.48434 1.87571 1.85542 3.39131 3.23907 3.38606 3.35873 1.85266 3.26721 1.83318 1.81642 1.83505 1.83896 1.82999 3.65643 1.81801 1.86728 1.98970 1.91051 1.89168 1.91312 1.87209 1.88352 1.97344 1.97189 1.89414 1.92715 1.84529 1.86853 1.72026 1.82863 1.83767 1.87740 1.75617 2.34984 2.79284 2.82776 2.73421 1.86797 2.21999 1.86664 2.74594 2.00282 1.83120 1.74155 2.29389 1.76388 1.86405 1.83932 1.80944 1.85124 2.73614 1.64529 2.09573 1.86366 2.17821 1.76630 1.87142 3.10521 3.14758 2.93394 2.87058 2.99369 3.03611 3.32448 3.17590 2.98549 -1.13763 0.82976 2.98983 -1.23022 0.92985 -1.91866 0.07348 0.24643 2.23857 0.96869 -0.95046 2.76197 -1.17927 -3.09843 0.61400 0.82651 -3.10525 -0.94722 -1.11230 1.23912 -2.88604 -0.23256 1.82246 0.55731 2.45189 -1.31774 0.51030 -1.30804 2.78035 -1.02876 0.75191 2.98726 0.81839 -1.12323 1.73633 -0.21048 1.94681 -2.28562 -0.11390 -2.54671 -0.12131 -2.87605 1.74679 -0.57252 1.21081 -0.44953 -2.76884 2.13393 -0.10752 1.80424 -1.32292 2.66346 0.56296 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 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0.00006 0.00002 -0.00016 0.00002 -0.00001 0.00007 -0.00009 -0.00001 0.00005 0.00003 0.00023 0.00005 -0.00001 0.00002 0.00000 0.00006 -0.00006 0.00000 0.00003 0.00001 0.00001 0.00002 0.00008 -0.00006 0.00018 -0.00005 -0.00014 0.00005 -0.00000 -0.00003 0.00008 0.00002 -0.00004 0.00001 0.00003 0.00002 0.00001 0.00001 -0.00003 0.00003 -0.00001 0.00002 -0.00003 -0.00006 -0.00006 -0.00012 -0.00012 0.00008 0.00004 0.00007 0.00013 0.00009 0.00013 0.00008 -0.00003 0.00005 0.00004 -0.00007 0.00001 0.00024 0.00019 -0.00012 -0.00006 0.00004 -0.00011 -0.00019 -0.00029 0.00016 0.00019 0.00029 0.00012 0.00009 -0.00002 -0.00006 0.00005 0.00011 0.00011 -0.00067 -0.00030 0.00049 0.00055 0.00069 0.00014 0.00021 0.00035 -0.00002 -0.00015 -0.00013 0.00006 -0.00004 0.00001 0.00001 0.00002 -0.00000 -0.00005 0.00000 -0.00001 0.00008 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00003 -0.00000 -0.00011 0.00016 -0.00008 0.00004 0.00000 -0.00012 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00004 -0.00000 0.00001 -0.00000 -0.00003 -0.00000 -0.00001 0.00001 0.00003 0.00004 -0.00004 -0.00003 0.00016 0.00003 0.00001 0.00001 -0.00002 -0.00005 0.00000 -0.00001 0.00005 0.00003 0.00003 0.00006 0.00002 -0.00009 -0.00001 0.00004 -0.00005 0.00006 0.00004 -0.00007 -0.00001 0.00002 -0.00001 0.00008 0.00001 -0.00006 -0.00007 -0.00002 0.00005 -0.00000 0.00004 0.00002 -0.00010 -0.00007 -0.00011 -0.00000 -0.00002 -0.00014 0.00001 -0.00004 0.00007 0.00003 0.00007 0.00003 0.00005 0.00001 -0.00011 -0.00004 -0.00016 -0.00009 -0.00000 0.00000 -0.00001 0.00005 0.00006 0.00004 0.00020 0.00010 0.00018 0.00012 0.00002 0.00010 0.00007 0.00027 -0.00007 -0.00008 -0.00002 -0.00002 -0.00003 -0.00008 -0.00005 -0.00005 -0.00001 0.00002 -0.00002 -0.00024 -0.00031 0.00008 0.00008 0.00004 0.00010 -0.00001 -0.00007 -0.00002 -0.00007 -0.00002 0.00003 -0.00002 -0.00006 0.00019 0.00028 -0.00024 -0.00013 -0.00020 0.00003 0.00003 -0.00002 -0.00006 -0.00001 0.00000 0.00014 -0.00003 -0.00001 -0.00000 -0.00001 0.00001 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-0.00018 -0.00019 2.59346 2.63743 2.70910 2.86860 1.90426 1.96820 3.06050 2.80050 1.81602 1.81975 1.84632 1.85664 3.48451 1.87567 1.85542 3.39135 3.23930 3.38587 3.35869 1.85265 3.26696 1.83318 1.81642 1.83504 1.83896 1.82997 3.65632 1.81801 1.86729 1.98967 1.91048 1.89168 1.91312 1.87212 1.88356 1.97343 1.97183 1.89412 1.92725 1.84538 1.86854 1.72034 1.82864 1.83746 1.87743 1.75616 2.34996 2.79278 2.82778 2.73432 1.86802 2.22012 1.86668 2.74597 2.00279 1.83127 1.74166 2.29376 1.76387 1.86410 1.83931 1.80952 1.85127 2.73616 1.64516 2.09588 1.86366 2.17807 1.76639 1.87144 3.10508 3.14759 2.93385 2.87054 2.99369 3.03600 3.32450 3.17587 2.98558 -1.13763 0.82987 2.98984 -1.23015 0.92983 -1.91884 0.07337 0.24615 2.23836 0.96877 -0.95043 2.76203 -1.17909 -3.09829 0.61417 0.82680 -3.10518 -0.94699 -1.11213 1.23907 -2.88592 -0.23226 1.82293 0.55712 2.45174 -1.31773 0.51016 -1.30827 2.77998 -1.02865 0.75205 2.98755 0.81853 -1.12315 1.73607 -0.21086 1.94693 -2.28542 -0.11375 -2.54728 -0.12163 -2.87563 1.74732 -0.57190 1.21094 -0.44929 -2.76851 2.13385 -0.10747 1.80439 -1.32310 2.66328 0.56277 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000004 0.000844 0.000181 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.265393e-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 12 13 14 15 16 16 18 20 20 23 23 24 26 26 2 3 4 5 6 7 12 10 16 18 11 14 26 13 15 17 23 18 20 17 28 19 21 22 24 25 26 27 28 1.3724 1.3957 1.4336 1.518 1.0077 1.0415 1.6195 1.482 0.961 0.963 0.977 0.9825 1.8438 0.9926 0.9818 1.7946 1.714 1.7918 1.7774 0.9804 1.7289 0.9701 0.9612 0.9711 0.9731 0.9684 1.9349 0.962 0.9881 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 2 2 2 3 3 4 1 1 6 7 7 11 6 6 6 13 13 15 12 10 12 8 8 17 12 9 9 14 15 15 21 13 13 24 23 11 11 11 24 24 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 12 12 12 13 14 15 16 16 16 17 18 18 18 20 20 20 23 23 23 24 26 26 26 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 17 15 17 17 23 18 20 17 28 28 16 14 19 19 21 22 22 24 25 25 26 24 27 28 27 28 28 114.0013 109.4643 108.3853 109.6137 107.2631 107.9177 113.0697 112.9812 108.5261 110.4176 105.7274 107.0589 98.5638 104.7729 105.2908 107.5672 100.6213 134.6358 160.0182 162.0188 156.6585 107.027 127.196 106.9504 157.3309 114.7532 104.9203 99.7834 131.4301 101.0627 106.8024 105.3852 103.673 106.0681 156.7691 94.268 120.0763 106.7797 124.8024 101.2015 107.2245 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A42 A43 A44 A45 A46 A47 A48 5 5 10 16 5 5 10 6 7 11 28 6 7 11 12 10 26 26 12 10 26 3 8 4 1 3 8 4 -1 -1 -1 -1 -2 -2 -2 177.9152 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.343 168.1024 164.4719 171.526 173.9562 190.4784 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2 2 3 3 4 4 1 1 6 6 1 1 1 7 7 7 7 7 7 14 14 14 7 11 6 15 17 6 13 17 6 13 15 12 12 10 10 19 12 12 8 28 8 8 8 17 17 17 15 13 25 23 23 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 14 14 14 15 15 16 16 16 16 16 16 16 16 20 23 23 24 24 5 5 5 5 5 5 10 10 10 10 12 12 12 12 12 12 26 26 26 26 26 26 14 14 13 13 13 15 15 15 17 17 17 23 23 18 18 18 20 20 17 17 26 26 26 26 26 26 21 24 24 26 26 6 7 6 7 6 7 11 14 11 14 13 15 17 13 15 17 24 27 28 24 27 28 18 18 23 23 23 20 20 20 16 16 16 24 25 9 19 9 21 22 12 12 11 24 27 11 24 27 22 26 26 11 27 171.0562 -65.1813 47.542 171.3045 -70.4863 53.2762 -109.9314 4.2098 14.1194 128.2606 55.5021 -54.4576 158.2492 -67.5673 -177.5271 35.1798 47.3557 -177.9178 -54.2718 -63.7303 70.9963 -165.3578 -13.3246 104.4192 31.9314 140.4827 -75.501 29.2378 -74.9454 159.3023 -58.9436 43.0813 171.1577 46.8903 -64.3562 99.4842 -12.0596 111.5438 -130.9563 -6.5259 -145.9157 -6.9506 -164.7856 100.0837 -32.8027 69.3745 -25.7562 -158.6427 122.2651 -6.1604 103.3751 -75.7977 152.6048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0301146004 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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-1417.5023 -478.1822 -19.0964 49.9559 -168.5111 -150.3666 -22.4298 -30.8480 -562.6757 -417.6293 -313.9161 -13.8349 8.0722 18.1330 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:-.4695,-1.6906,-.0663;-1.5881,-2.3882,.3152;.6652,-2.4856,-.2348;-.742,-.9775,-1.2797;-.1496,-.6717,1.0125;.7393,-.2173,.8753;-.8838,.0605,1.1109;2.4753,3.5471,1.787;-4.0129,-.7626,-.5922;-1.9241,1.1158,1.0951;-1.5519,1.9565,.7644;2.0927,.5587,.4409;1.8054,.8649,-.4585;-2.5939,.8198,.44;2.7586,-.1515,.3134;1.715,2.9794,1.6353;2.06,2.1091,1.3441;-3.4031,-.0766,-.8837;-2.6423,-.5566,-1.2469;3.353,-1.7797,-.0796;3.9519,-2.3683,.3882;2.5172,-2.2611,-.1921;.7871,1.4055,-1.7269;.2447,2.114,-1.3384;.1879,.659,-1.8734;-.4516,3.257,.0589;-.785,4.1491,-.0767;.3307,3.325,.6588; 0.000000 1.372383 0.000000 1.395653 2.321522 0.000000 1.433608 2.291256 2.312214 0.000000 1.518032 2.345641 2.347280 2.387197 0.000000 2.125726 3.231658 2.526434 2.723315 1.007696 0.000000 2.150299 2.669290 3.269933 2.610089 1.041526 1.663486 0.000000 6.288160 7.342055 6.614941 6.342562 5.028745 4.244484 4.888516 0.000000 3.700446 3.057010 4.998078 3.349288 4.184284 5.003440 3.656367 8.144378 0.000000 3.367620 3.605414 4.630656 3.379239 2.520091 2.986544 1.481975 5.073981 3.276910 0.000000 3.893980 4.367964 5.064142 3.666458 2.989148 3.160242 2.039880 4.449060 3.910278 0.977037 0.000000 3.447052 4.716896 3.429619 3.654621 2.620822 1.619474 3.091435 3.299807 6.331808 4.107744 3.916833 0.000000 3.443794 4.764145 3.546225 3.249282 2.889066 2.021548 3.215849 3.561654 6.043058 4.047933 3.736077 0.992584 0.000000 3.327370 3.364222 4.690634 3.101180 2.920025 3.517831 1.987682 5.911810 2.362820 0.982489 1.575780 4.693873 4.490286 0.000000 3.596417 4.888496 3.182942 3.933796 3.035958 2.097052 3.734718 3.991372 6.859077 4.913770 4.819460 0.981848 1.592968 5.441367 0.000000 5.429210 6.439230 5.870661 5.494612 4.146626 3.427540 3.943157 0.961001 7.195275 4.124033 3.532263 2.725567 2.977100 4.965731 3.555077 0.000000 4.777662 5.881621 5.054667 4.925762 3.567231 2.715915 3.594077 1.560911 6.991142 4.113646 3.661293 1.794603 2.205100 4.913086 2.580817 0.980385 0.000000 3.446632 3.174090 4.772352 2.837283 3.812480 4.502643 3.216221 7.404065 0.962974 2.743147 3.205767 5.688826 5.309953 1.791827 6.277408 6.471402 6.291780 0.000000 2.720509 2.627992 3.960468 1.946717 3.366291 4.006832 3.005393 7.227411 1.532782 2.966080 3.398545 5.149148 4.735438 2.177710 5.636431 6.308413 5.994303 0.970079 0.000000 3.823604 4.994127 2.783305 4.341986 3.832593 3.191312 4.770142 5.712237 7.453447 6.132887 6.223307 2.706955 3.087514 6.510979 1.777363 5.317232 4.338429 7.013745 6.229222 0.000000 4.496054 5.540536 3.347259 5.171902 4.482225 3.896743 5.459395 6.255321 8.183939 6.867761 7.009745 3.467965 3.972156 7.281018 2.518707 5.929302 4.953819 7.808045 7.031345 0.961210 0.000000 3.043302 4.138521 1.866056 3.667796 3.330011 2.911569 4.319040 6.136253 6.711743 5.725865 5.938015 2.920994 3.217045 6.001179 2.182738 5.607594 4.654849 6.348259 5.535245 0.971066 1.551301 0.000000 3.731333 4.919763 4.169158 2.866497 3.563175 3.067126 3.557237 4.447907 5.387755 3.924058 3.461382 2.668520 1.714044 4.058269 3.236353 3.826508 3.398027 4.523893 3.980112 4.409442 5.360150 4.335062 0.000000 4.074723 5.134496 4.748737 3.245639 3.666308 3.252675 3.389584 4.098484 5.192147 3.409113 2.770300 2.999959 2.184033 3.591001 3.765682 3.428314 3.239030 4.279262 3.933863 5.138753 6.067529 5.061533 0.973135 0.000000 3.036221 4.150869 3.577870 1.973647 3.195764 2.937241 3.226886 5.193455 4.616188 3.671717 3.415962 2.999051 2.158804 3.621643 3.470951 4.475147 3.995020 3.796887 3.143347 4.379805 5.333536 4.096221 0.968387 1.551266 0.000000 4.949221 5.764121 5.857480 4.450522 4.053952 3.762326 3.392770 3.411306 5.409588 2.797603 1.843832 3.728236 3.329185 3.267198 4.689068 2.693646 3.045860 4.551151 4.587792 6.313648 7.151386 6.270987 2.855054 1.934897 3.300373 0.000000 5.848282 6.598083 6.793174 5.266067 4.982967 4.721808 4.258749 3.803378 5.899942 3.445498 2.470466 4.630368 4.200255 3.824043 5.586115 3.247946 3.778180 5.036101 5.192540 7.230119 8.070399 7.211703 3.566817 2.606573 4.044255 0.962050 0.000000 5.130599 6.036607 5.888419 4.839466 4.040948 3.572376 3.512341 2.433441 6.094255 3.186699 2.329819 3.287057 3.078223 3.857078 4.254435 1.728933 2.222321 5.281259 5.247617 5.978154 6.752812 6.058839 3.095892 2.337311 3.679736 0.988120 1.570003 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:-1.7736,.3519,-.2166;-2.8137,-.3093,-.8202;-1.9974,1.7176,-.0361;-1.4881,-.2602,1.048;-.5424,.2091,-1.0931;.2264,.7862,-.791;-.2084,-.7746,-1.168;4.4656,.6401,-.9447;-2.6285,-3.2401,.0293;.2526,-2.1822,-1.1189;1.0959,-2.2478,-.6299;1.4302,1.6182,-.0971;1.4087,1.1903,.7982;-.4231,-2.6656,-.5944;1.0798,2.5301,.0017;3.6022,.2186,-.9645;2.9393,.9127,-.7647;-1.8084,-3.0225,.4846;-1.9571,-2.1401,.8593;-.1558,3.7887,.2207;-.3217,4.6069,-.2557;-.9699,3.2621,.1661;1.2015,-.0076,2.0066;1.6524,-.7995,1.6651;.2538,-.2038,1.9743;2.5984,-1.8904,.3772;3.2086,-2.5996,.6013;3.1141,-1.2048,-.1131; 0.5850873 0.5201316 0.3390247 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= 1.35D-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= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 1.67636776e+00 -5.13826051e-01 -3.10545376e-02 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 0.000891212 -0.000324038 0.002112205 -0.008008427 -0.002252347 0.002516114 0.009851193 -0.001613931 0.000459538 -0.001802723 0.007768056 -0.004715899 0.000809474 0.001688046 0.002362124 -0.002453911 -0.001912335 -0.000489269 0.002593260 -0.002891970 -0.001562446 0.003169128 0.002096068 0.000085879 -0.001552339 -0.003730210 0.000873910 -0.000862416 0.000460580 0.001866945 -0.000106179 0.001922533 -0.000683377 0.000949856 0.001269989 0.000993869 0.001311960 0.000049284 -0.000879370 -0.001716679 0.000737135 -0.000979250 0.000888297 0.000765843 -0.000028653 -0.002933882 0.000145433 0.000784451 0.001806084 -0.003110747 -0.000378137 -0.000456698 0.003120904 0.002467944 0.004079960 -0.001826700 -0.003716692 0.001191121 0.003278708 -0.000116765 0.001662645 -0.002500820 0.002314419 -0.004864752 -0.003029802 -0.002425138 0.002607820 0.000771876 0.000946381 -0.002637788 0.002472554 0.000595298 -0.003539459 -0.003896033 -0.001692642 -0.000309875 -0.004071643 -0.001224179 -0.001492328 0.003072841 -0.000474619 0.000925447 0.001540727 0.000987358 0.009851193 0.002625670 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.511586167105 -936.511586538739 -0.000000371634 -936.511586541652 -0.000000002914 -936.511586542154 -0.000000000501 -936.511586542359 -0.000000000206 -936.511586542418 -0.000000000058 -936.511586542 6 9.336460018961e+02 -4.113673062769e+03 1.297178038671e+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) PT38869.600S Fri May 5 11:11:46 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.942809 -0.367037 -0.404379 -0.419762 -0.853028 0.528278 0.499763 0.268536 0.261825 -0.694920 0.361206 -0.947567 0.414698 0.394384 0.474807 -0.622259 0.364364 -0.523543 0.274267 -0.554413 0.263491 0.302168 -0.520978 0.306081 0.263851 -0.740584 0.314056 0.413887 -0.00000 -24.66018 -24.65732 -24.64467 -19.17632 -19.15984 -19.14966 -19.14917 -19.14729 -19.14430 -19.13799 -19.13480 -6.87601 -1.21308 -1.17242 -1.16536 -1.07737 -1.05305 -1.04530 -1.03816 -1.03559 -1.03158 -1.02139 -1.01775 -0.59975 -0.59570 -0.58293 -0.57279 -0.56334 -0.55836 -0.55369 -0.55167 -0.55082 -0.53397 -0.51366 -0.50441 -0.46009 -0.45176 -0.44151 -0.43674 -0.42392 -0.41991 -0.41433 -0.41091 -0.40288 -0.39974 -0.38920 -0.38795 -0.38025 -0.37708 -0.35903 -0.35397 -0.34496 -0.34246 -0.33997 -0.33307 -0.33070 -0.01663 0.00378 0.00896 0.03025 0.04135 0.05171 0.05917 0.08119 0.08954 0.09819 0.10104 0.10329 0.11775 0.12078 0.13018 0.13463 0.14170 0.14733 0.15308 0.15493 0.15888 0.16675 0.17819 0.18454 0.18577 0.19511 0.19794 0.20165 0.21050 0.21421 0.21748 0.22702 0.23053 0.23629 0.24085 0.24357 0.25026 0.25574 0.25865 0.26680 0.26760 0.27193 0.27324 0.28256 0.28857 0.29071 0.29859 0.30109 0.30435 0.31006 0.32363 0.33239 0.34899 0.35230 0.35991 0.37699 0.38156 0.39032 0.39976 0.41252 0.42261 0.44266 0.46470 0.47530 0.48133 0.48589 0.49665 0.50090 0.50592 0.52829 0.53344 0.54451 0.55181 0.55455 0.56639 0.57443 0.57976 0.58243 0.59306 0.60030 0.60916 0.62198 0.62730 0.65171 0.65804 0.67448 0.68761 0.79481 0.90404 0.91719 0.92584 0.94618 0.95782 0.96423 0.97262 0.98065 0.98395 0.99449 1.00166 1.01742 1.03144 1.03945 1.04574 1.05147 1.05373 1.05985 1.07670 1.08218 1.09133 1.09708 1.10592 1.15101 1.17066 1.18471 1.22097 1.22724 1.24220 1.25229 1.25842 1.27905 1.28440 1.28497 1.30371 1.31154 1.33398 1.34095 1.34828 1.36382 1.37158 1.37710 1.38889 1.39918 1.40283 1.41159 1.42329 1.42900 1.43383 1.44516 1.45111 1.45646 1.47158 1.48437 1.49392 1.50401 1.52425 1.53482 1.55714 1.56745 1.57590 1.57986 1.61393 1.62469 1.64281 1.66800 1.68365 1.69983 1.70200 1.72014 1.73463 1.74427 1.74984 1.76382 1.80800 1.86333 1.87770 1.96753 1.99180 2.00177 2.00992 2.01363 2.03332 2.06789 2.11914 2.14784 2.17956 2.20260 2.23584 2.25139 2.26858 2.27224 2.28185 2.29191 2.32606 2.34462 2.35847 2.39649 2.40228 2.43551 2.45509 2.48566 2.49800 2.54770 2.63431 2.64802 2.66597 2.67002 2.69045 2.70058 2.73552 2.75872 2.80368 2.84706 2.87364 2.87511 3.05698 3.07573 3.08722 3.09163 3.09366 3.10705 3.12178 3.13294 3.13710 3.14678 3.15670 3.16972 3.19982 3.20322 3.25447 3.26170 3.28879 3.29545 3.29849 3.30558 3.31842 3.32804 3.34195 3.42882 3.63632 3.67438 3.68280 3.68979 3.69883 3.70710 3.72854 3.77062 3.78971 3.79766 3.80678 3.81828 3.83788 3.84163 3.86930 3.87428 3.87991 3.88679 3.89842 3.90387 3.91762 3.91943 3.94792 3.96072 3.98014 4.07696 4.24061 4.26027 4.38834 4.64032 4.66572 4.94490 4.95552 4.97984 4.99473 5.00055 5.06127 5.06403 5.12372 5.33128 5.35839 5.37398 5.38021 5.38938 5.43584 5.45166 5.50251 5.61007 5.62070 5.62623 5.63458 5.65731 5.66463 5.69809 5.76005 6.31496 6.32522 6.37096 6.41370 6.43929 6.45641 6.52450 6.61165 6.67280 14.56335 49.84788 49.85596 49.86873 49.89687 49.90191 49.91038 49.94475 49.97276 66.82451 66.83891 66.85395 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.941619 -0.335341 -0.403808 -0.431384 -0.834940 0.519906 0.507170 0.288017 0.262698 -0.685561 0.362860 -0.875322 0.391155 0.383705 0.450128 -0.649299 0.364172 -0.563779 0.290816 -0.604781 0.285921 0.309086 -0.531192 0.318738 0.257340 -0.725841 0.316771 0.391146 -0.00000 1.69151722e+00 1.36764416e-01 -1.23438134e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2994 0.3476 -0.3137 4.3248 -60.7081 -59.1781 -85.3961 -0.3500 -1.1821 -7.1631 7.7194 9.2493 -16.9687 -0.3500 -1.1821 -7.1631 90.9056 55.2280 -1.7008 -0.6643 -28.9383 3.2436 -10.5558 3.6839 -20.4709 -14.5219 -1291.4454 -1223.3669 -491.1988 51.7584 -43.6841 -80.0159 -79.8777 -11.5011 -21.0827 -391.1589 -392.5792 -367.7770 -31.0478 42.0840 -5.3822 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.5115865 3.348E-9 6.18E-6 5.0204843,6.2837506,-11.3042349,-1.46521,7.0479262,0.9141847 C01 [X(B1F3H16O8)] 0.8589347 1.4038871 0.4318615 -0.000001949 0.000013089 0.000008808 0.000001879 0.000001275 -0.000002067 0.000001982 -0.000002633 -0.000001211 -0.000005238 -0.000001218 0.000002631 -0.000003220 -0.000004979 -0.000013334 -0.000007530 0.000003444 0.000006148 -0.000000896 -0.000009855 0.000004343 -0.000003456 0.000000526 0.000001186 0.000000674 0.000007302 0.000004574 0.000013169 -0.000007508 -0.000005770 -0.000010677 0.000007767 0.000001496 0.000017333 0.000012006 -0.000003583 0.000004135 -0.000005329 0.000020509 0.000001828 0.000000475 -0.000005077 -0.000012732 -0.000000532 -0.000003837 -0.000005821 -0.000003142 0.000001894 0.000000852 -0.000004579 -0.000007967 0.000005871 -0.000008345 -0.000001962 -0.000000685 0.000004543 -0.000004097 -0.000000557 -0.000006157 -0.000006497 -0.000002174 0.000002850 0.000003528 0.000003754 0.000000497 0.000001598 -0.000001018 -0.000002244 -0.000004035 -0.000011059 -0.000004297 -0.000001150 0.000003119 0.000007321 -0.000003846 0.000006526 0.000001071 0.000005109 -0.000000328 -0.000003009 -0.000002952 0.000006217 0.000001663 0.000005559 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:-.4695,-1.6906,-.0663;-1.5881,-2.3882,.3152;.6652,-2.4856,-.2348;-.742,-.9775,-1.2797;-.1496,-.6717,1.0125;.7393,-.2173,.8753;-.8838,.0605,1.1109;2.4753,3.5471,1.787;-4.0129,-.7626,-.5922;-1.9241,1.1158,1.0951;-1.5519,1.9565,.7644;2.0927,.5587,.4409;1.8054,.8649,-.4585;-2.5939,.8198,.44;2.7586,-.1515,.3134;1.715,2.9794,1.6353;2.06,2.1091,1.3441;-3.4031,-.0766,-.8837;-2.6423,-.5566,-1.2469;3.353,-1.7797,-.0796;3.9519,-2.3683,.3882;2.5172,-2.2611,-.1921;.7871,1.4055,-1.7269;.2447,2.114,-1.3384;.1879,.659,-1.8734;-.4516,3.257,.0589;-.785,4.1491,-.0767;.3307,3.325,.6588; Gaussian 16 GINC-DEPAZ16 LAMSABHI Optimization 8h2O-BF3/ CONF39 gas 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:-.4695,-1.6906,-.0663;-1.5881,-2.3882,.3152;.6652,-2.4856,-.2348;-.742,-.9775,-1.2797;-.1496,-.6717,1.0125;.7393,-.2173,.8753;-.8838,.0605,1.1109;2.4753,3.5471,1.787;-4.0129,-.7626,-.5922;-1.9241,1.1158,1.0951;-1.5519,1.9565,.7644;2.0927,.5587,.4409;1.8054,.8649,-.4585;-2.5939,.8198,.44;2.7586,-.1515,.3134;1.715,2.9794,1.6353;2.06,2.1091,1.3441;-3.4031,-.0766,-.8837;-2.6423,-.5566,-1.2469;3.353,-1.7797,-.0796;3.9519,-2.3683,.3882;2.5172,-2.2611,-.1921;.7871,1.4055,-1.7269;.2447,2.114,-1.3384;.1879,.659,-1.8734;-.4516,3.257,.0589;-.785,4.1491,-.0767;.3307,3.325,.6588; Optimization 8h2O-BF3/ CONF39 gas 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/gas/CONF39/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 12 13 14 15 16 16 18 20 20 23 23 24 26 26 2 3 4 5 6 7 12 10 16 18 11 14 26 13 15 17 23 18 20 17 28 19 21 22 24 25 26 27 28 1.3724 1.3957 1.4336 1.518 1.0077 1.0415 1.6195 1.482 0.961 0.963 0.977 0.9825 1.8438 0.9926 0.9818 1.7946 1.714 1.7918 1.7774 0.9804 1.7289 0.9701 0.9612 0.9711 0.9731 0.9684 1.9349 0.962 0.9881 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 2 2 2 3 3 4 1 1 6 7 7 11 6 6 6 13 13 15 12 10 12 8 8 17 12 9 9 14 15 15 21 13 13 24 23 11 11 11 24 24 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 12 12 12 13 14 15 16 16 16 17 18 18 18 20 20 20 23 23 23 24 26 26 26 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 17 15 17 17 23 18 20 17 28 28 16 14 19 19 21 22 22 24 25 25 26 24 27 28 27 28 28 114.0013 109.4643 108.3853 109.6137 107.2631 107.9177 113.0697 112.9812 108.5261 110.4176 105.7274 107.0589 98.5638 104.7729 105.2908 107.5672 100.6213 134.6358 160.0182 162.0188 156.6585 107.027 127.196 106.9504 157.3309 114.7532 104.9203 99.7834 131.4301 101.0627 106.8024 105.3852 103.673 106.0681 156.7691 94.268 120.0763 106.7797 124.8024 101.2015 107.2245 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A42 A43 A44 A45 A46 A47 A48 A49 5 5 10 16 5 5 10 16 6 7 11 28 6 7 11 28 12 10 26 26 12 10 26 26 3 8 4 1 3 8 4 1 -1 -1 -1 -1 -2 -2 -2 -2 177.9152 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.343 168.1024 164.4719 171.526 173.9562 190.4784 181.9657 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2 2 3 3 4 4 1 1 6 6 1 1 1 7 7 7 7 7 7 14 14 14 7 11 6 15 17 6 13 17 6 13 15 12 12 10 10 19 12 12 8 28 8 8 8 17 17 17 15 13 25 23 23 23 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 14 14 14 15 15 16 16 16 16 16 16 16 16 20 23 23 24 24 24 5 5 5 5 5 5 10 10 10 10 12 12 12 12 12 12 26 26 26 26 26 26 14 14 13 13 13 15 15 15 17 17 17 23 23 18 18 18 20 20 17 17 26 26 26 26 26 26 21 24 24 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 17 13 15 17 24 27 28 24 27 28 18 18 23 23 23 20 20 20 16 16 16 24 25 9 19 9 21 22 12 12 11 24 27 11 24 27 22 26 26 11 27 28 171.0562 -65.1813 47.542 171.3045 -70.4863 53.2762 -109.9314 4.2098 14.1194 128.2606 55.5021 -54.4576 158.2492 -67.5673 -177.5271 35.1798 47.3557 -177.9178 -54.2718 -63.7303 70.9963 -165.3578 -13.3246 104.4192 31.9314 140.4827 -75.501 29.2378 -74.9454 159.3023 -58.9436 43.0813 171.1577 46.8903 -64.3562 99.4842 -12.0596 111.5438 -130.9563 -6.5259 -145.9157 -6.9506 -164.7856 100.0837 -32.8027 69.3745 -25.7562 -158.6427 122.2651 -6.1604 103.3751 -75.7977 152.6048 32.2553 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00031 0.00033 0.00052 0.00058 0.00080 0.00136 0.00175 0.00206 0.00297 0.00335 0.00375 0.00538 0.00650 0.00732 0.00838 0.00907 0.01012 0.01141 0.01199 0.01220 0.01240 0.01314 0.01418 0.01459 0.01644 0.01731 0.01775 0.01883 0.01905 0.01939 0.02050 0.02276 0.02320 0.02437 0.02778 0.02912 0.02981 0.03194 0.03404 0.04046 0.04209 0.04849 0.05278 0.05721 0.06223 0.06554 0.07419 0.08412 0.09455 0.10086 0.10441 0.11376 0.13687 0.14667 0.19165 0.21273 0.26190 0.28386 0.30405 0.31563 0.36445 0.38555 0.40679 0.42901 0.43367 0.45794 0.46958 0.47636 0.48330 0.49866 0.50131 0.50815 0.51939 0.53790 0.54024 0.54377 0.54384 0.67607 Angle between quadratic step and forces= 77.39 degrees. 1 2 3 0.00082828 0.00000105 0.00000000 0.00000087 0.00000022 0.00000022 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2.59343 2.63740 2.70913 2.86866 1.90427 1.96820 3.06036 2.80053 1.81603 1.81976 1.84633 1.85663 3.48434 1.87571 1.85542 3.39131 3.23907 3.38606 3.35873 1.85266 3.26721 1.83318 1.81642 1.83505 1.83896 1.82999 3.65643 1.81801 1.86728 1.98970 1.91051 1.89168 1.91312 1.87209 1.88352 1.97344 1.97189 1.89414 1.92715 1.84529 1.86853 1.72026 1.82863 1.83767 1.87740 1.75617 2.34984 2.79284 2.82776 2.73421 1.86797 2.21999 1.86664 2.74594 2.00282 1.83120 1.74155 2.29389 1.76388 1.86405 1.83932 1.80944 1.85124 2.73614 1.64529 2.09573 1.86366 2.17821 1.76630 1.87142 3.10521 3.14758 2.93394 2.87058 2.99369 3.03611 3.32448 3.17590 2.98549 -1.13763 0.82976 2.98983 -1.23022 0.92985 -1.91866 0.07348 0.24643 2.23857 0.96869 -0.95046 2.76197 -1.17927 -3.09843 0.61400 0.82651 -3.10525 -0.94722 -1.11230 1.23912 -2.88604 -0.23256 1.82246 0.55731 2.45189 -1.31774 0.51030 -1.30804 2.78035 -1.02876 0.75191 2.98726 0.81839 -1.12323 1.73633 -0.21048 1.94681 -2.28562 -0.11390 -2.54671 -0.12131 -2.87605 1.74679 -0.57252 1.21081 -0.44953 -2.76884 2.13393 -0.10752 1.80424 -1.32292 2.66346 0.56296 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 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 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 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 -0.00001 -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 -0.00001 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 0.00001 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 0.00002 0.00002 -0.00003 -0.00007 -0.00007 0.00004 0.00048 -0.00027 -0.00001 -0.00000 -0.00001 0.00003 -0.00007 -0.00008 0.00002 -0.00055 0.00050 -0.00048 -0.00016 0.00002 -0.00038 -0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00008 -0.00001 0.00002 -0.00003 -0.00001 -0.00004 0.00000 0.00003 0.00005 0.00011 -0.00004 0.00001 0.00044 0.00002 0.00006 -0.00020 -0.00027 -0.00074 -0.00002 0.00024 0.00074 0.00002 0.00028 0.00076 0.00010 0.00016 0.00023 -0.00008 -0.00084 0.00002 0.00015 -0.00169 -0.00017 -0.00010 -0.00005 0.00018 0.00002 0.00006 -0.00049 0.00058 -0.00014 -0.00053 0.00051 0.00008 -0.00017 0.00017 -0.00065 -0.00021 0.00004 -0.00010 0.00035 -0.00017 0.00008 0.00014 0.00011 0.00018 0.00007 0.00013 -0.00085 -0.00060 -0.00076 -0.00051 0.00055 0.00070 0.00063 0.00052 0.00067 0.00060 0.00078 -0.00007 0.00044 0.00073 -0.00013 0.00039 0.00227 0.00282 -0.00065 -0.00103 0.00011 -0.00116 -0.00082 -0.00205 0.00173 0.00141 0.00247 0.00000 -0.00007 -0.00257 -0.00236 -0.00020 0.00278 0.00100 -0.00307 -0.00259 0.00214 0.00258 0.00278 0.00136 0.00180 0.00200 -0.00193 0.00204 0.00222 -0.00260 -0.00255 -0.00279 0.00002 0.00002 -0.00003 -0.00007 -0.00007 0.00004 0.00048 -0.00027 -0.00001 -0.00000 -0.00001 0.00003 -0.00007 -0.00008 0.00002 -0.00055 0.00050 -0.00048 -0.00016 0.00002 -0.00038 -0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00008 -0.00001 0.00002 -0.00003 -0.00001 -0.00004 0.00000 0.00003 0.00005 0.00011 -0.00004 0.00001 0.00044 0.00002 0.00006 -0.00020 -0.00027 -0.00074 -0.00002 0.00024 0.00074 0.00002 0.00028 0.00076 0.00010 0.00016 0.00023 -0.00008 -0.00084 0.00002 0.00015 -0.00169 -0.00017 -0.00010 -0.00005 0.00018 0.00002 0.00006 -0.00049 0.00058 -0.00014 -0.00053 0.00051 0.00008 -0.00017 0.00017 -0.00065 -0.00021 0.00004 -0.00010 0.00035 -0.00017 0.00008 0.00014 0.00011 0.00018 0.00007 0.00013 -0.00085 -0.00060 -0.00076 -0.00051 0.00055 0.00070 0.00063 0.00052 0.00067 0.00060 0.00078 -0.00007 0.00044 0.00073 -0.00013 0.00039 0.00227 0.00282 -0.00065 -0.00103 0.00011 -0.00116 -0.00082 -0.00205 0.00173 0.00141 0.00247 0.00000 -0.00007 -0.00257 -0.00236 -0.00020 0.00277 0.00100 -0.00307 -0.00259 0.00214 0.00258 0.00278 0.00136 0.00180 0.00200 -0.00193 0.00204 0.00222 -0.00260 -0.00255 -0.00279 2.59345 2.63742 2.70910 2.86860 1.90420 1.96824 3.06084 2.80026 1.81602 1.81976 1.84633 1.85666 3.48427 1.87563 1.85545 3.39076 3.23957 3.38558 3.35857 1.85268 3.26683 1.83318 1.81643 1.83505 1.83897 1.82996 3.65634 1.81800 1.86730 1.98967 1.91050 1.89164 1.91312 1.87212 1.88357 1.97355 1.97185 1.89414 1.92759 1.84531 1.86859 1.72006 1.82836 1.83693 1.87739 1.75641 2.35058 2.79286 2.82804 2.73497 1.86807 2.22015 1.86687 2.74586 2.00198 1.83122 1.74170 2.29220 1.76371 1.86396 1.83926 1.80962 1.85126 2.73619 1.64480 2.09630 1.86352 2.17768 1.76681 1.87150 3.10503 3.14775 2.93329 2.87036 2.99373 3.03601 3.32482 3.17573 2.98557 -1.13749 0.82988 2.99001 -1.23015 0.92998 -1.91952 0.07288 0.24567 2.23806 0.96924 -0.94976 2.76260 -1.17876 -3.09776 0.61461 0.82729 -3.10533 -0.94678 -1.11157 1.23899 -2.88565 -0.23029 1.82528 0.55665 2.45086 -1.31763 0.50914 -1.30886 2.77830 -1.02703 0.75332 2.98973 0.81839 -1.12330 1.73376 -0.21284 1.94660 -2.28284 -0.11290 -2.54978 -0.12390 -2.87391 1.74937 -0.56974 1.21217 -0.44773 -2.76684 2.13199 -0.10548 1.80646 -1.32552 2.66090 0.56017 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000004 0.004492 0.000828 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.309898e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 946.3677198125 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) -0.0302841534 0.000000 1.372383 0.000000 1.395653 2.321522 0.000000 1.433608 2.291256 2.312214 0.000000 1.518032 2.345641 2.347280 2.387197 0.000000 2.125726 3.231658 2.526434 2.723315 1.007696 0.000000 2.150299 2.669290 3.269933 2.610089 1.041526 1.663486 0.000000 6.288160 7.342055 6.614941 6.342562 5.028745 4.244484 4.888516 0.000000 3.700446 3.057010 4.998078 3.349288 4.184284 5.003440 3.656367 8.144378 0.000000 3.367620 3.605414 4.630656 3.379239 2.520091 2.986544 1.481975 5.073981 3.276910 0.000000 3.893980 4.367964 5.064142 3.666458 2.989148 3.160242 2.039880 4.449060 3.910278 0.977037 0.000000 3.447052 4.716896 3.429619 3.654621 2.620822 1.619474 3.091435 3.299807 6.331808 4.107744 3.916833 0.000000 3.443794 4.764145 3.546225 3.249282 2.889066 2.021548 3.215849 3.561654 6.043058 4.047933 3.736077 0.992584 0.000000 3.327370 3.364222 4.690634 3.101180 2.920025 3.517831 1.987682 5.911810 2.362820 0.982489 1.575780 4.693873 4.490286 0.000000 3.596417 4.888496 3.182942 3.933796 3.035958 2.097052 3.734718 3.991372 6.859077 4.913770 4.819460 0.981848 1.592968 5.441367 0.000000 5.429210 6.439230 5.870661 5.494612 4.146626 3.427540 3.943157 0.961001 7.195275 4.124033 3.532263 2.725567 2.977100 4.965731 3.555077 0.000000 4.777662 5.881621 5.054667 4.925762 3.567231 2.715915 3.594077 1.560911 6.991142 4.113646 3.661293 1.794603 2.205100 4.913086 2.580817 0.980385 0.000000 3.446632 3.174090 4.772352 2.837283 3.812480 4.502643 3.216221 7.404065 0.962974 2.743147 3.205767 5.688826 5.309953 1.791827 6.277408 6.471402 6.291780 0.000000 2.720509 2.627992 3.960468 1.946717 3.366291 4.006832 3.005393 7.227411 1.532782 2.966080 3.398545 5.149148 4.735438 2.177710 5.636431 6.308413 5.994303 0.970079 0.000000 3.823604 4.994127 2.783305 4.341986 3.832593 3.191312 4.770142 5.712237 7.453447 6.132887 6.223307 2.706955 3.087514 6.510979 1.777363 5.317232 4.338429 7.013745 6.229222 0.000000 4.496054 5.540536 3.347259 5.171902 4.482225 3.896743 5.459395 6.255321 8.183939 6.867761 7.009745 3.467965 3.972156 7.281018 2.518707 5.929302 4.953819 7.808045 7.031345 0.961210 0.000000 3.043302 4.138521 1.866056 3.667796 3.330011 2.911569 4.319040 6.136253 6.711743 5.725865 5.938015 2.920994 3.217045 6.001179 2.182738 5.607594 4.654849 6.348259 5.535245 0.971066 1.551301 0.000000 3.731333 4.919763 4.169158 2.866497 3.563175 3.067126 3.557237 4.447907 5.387755 3.924058 3.461382 2.668520 1.714044 4.058269 3.236353 3.826508 3.398027 4.523893 3.980112 4.409442 5.360150 4.335062 0.000000 4.074723 5.134496 4.748737 3.245639 3.666308 3.252675 3.389584 4.098484 5.192147 3.409113 2.770300 2.999959 2.184033 3.591001 3.765682 3.428314 3.239030 4.279262 3.933863 5.138753 6.067529 5.061533 0.973135 0.000000 3.036221 4.150869 3.577870 1.973647 3.195764 2.937241 3.226886 5.193455 4.616188 3.671717 3.415962 2.999051 2.158804 3.621643 3.470951 4.475147 3.995020 3.796887 3.143347 4.379805 5.333536 4.096221 0.968387 1.551266 0.000000 4.949221 5.764121 5.857480 4.450522 4.053952 3.762326 3.392770 3.411306 5.409588 2.797603 1.843832 3.728236 3.329185 3.267198 4.689068 2.693646 3.045860 4.551151 4.587792 6.313648 7.151386 6.270987 2.855054 1.934897 3.300373 0.000000 5.848282 6.598083 6.793174 5.266067 4.982967 4.721808 4.258749 3.803378 5.899942 3.445498 2.470466 4.630368 4.200255 3.824043 5.586115 3.247946 3.778180 5.036101 5.192540 7.230119 8.070399 7.211703 3.566817 2.606573 4.044255 0.962050 0.000000 5.130599 6.036607 5.888419 4.839466 4.040948 3.572376 3.512341 2.433441 6.094255 3.186699 2.329819 3.287057 3.078223 3.857078 4.254435 1.728933 2.222321 5.281259 5.247617 5.978154 6.752812 6.058839 3.095892 2.337311 3.679736 0.988120 1.570003 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:-1.7736,.3519,-.2166;-2.8137,-.3093,-.8202;-1.9974,1.7176,-.0361;-1.4881,-.2602,1.048;-.5424,.2091,-1.0931;.2264,.7862,-.791;-.2084,-.7746,-1.168;4.4656,.6401,-.9447;-2.6285,-3.2401,.0293;.2526,-2.1822,-1.1189;1.0959,-2.2478,-.6299;1.4302,1.6182,-.0971;1.4087,1.1903,.7982;-.4231,-2.6656,-.5944;1.0798,2.5301,.0017;3.6022,.2186,-.9645;2.9393,.9127,-.7647;-1.8084,-3.0225,.4846;-1.9571,-2.1401,.8593;-.1558,3.7887,.2207;-.3217,4.6069,-.2557;-.9699,3.2621,.1661;1.2015,-.0076,2.0066;1.6524,-.7995,1.6651;.2538,-.2038,1.9743;2.5984,-1.8904,.3772;3.2086,-2.5996,.6013;3.1141,-1.2048,-.1131; 0.5850873 0.5201316 0.3390247 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= 1.35D-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= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.511586542371 -936.511586542 1 9.336460003271e+02 -4.113673056809e+03 1.297178034280e+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 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= 860000000 NMat= 84 IRICut= 210 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 84 NMatS0= 84 NMatT0= 0 NMatD0= 84 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 82.72% of shell-pairs survive, threshold= 0.20 IRatSp=83. 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= 4.08D+01 1.18D+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= 2.90D+00 2.66D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 3.25D-02 1.70D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 1.24D-04 1.24D-03. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 2.10D-07 4.43D-05. 59 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 2.08D-10 1.30D-06. 7 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 1.54D-13 3.16D-08. 2 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 1.55D-16 1.53D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 488 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 88.457 0.317 91.532 -0.630 -1.204 72.315 101.851 0.513 104.844 0.411 -1.371 89.790 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT13512.100S Fri May 5 11:40:15 2023 -24.66018 -24.65732 -24.64467 -19.17632 -19.15984 -19.14966 -19.14917 -19.14729 -19.14430 -19.13799 -19.13480 -6.87601 -1.21308 -1.17242 -1.16536 -1.07737 -1.05305 -1.04530 -1.03816 -1.03559 -1.03158 -1.02139 -1.01775 -0.59975 -0.59570 -0.58293 -0.57279 -0.56334 -0.55836 -0.55369 -0.55167 -0.55082 -0.53397 -0.51366 -0.50441 -0.46009 -0.45176 -0.44151 -0.43674 -0.42392 -0.41991 -0.41433 -0.41091 -0.40288 -0.39974 -0.38920 -0.38795 -0.38025 -0.37708 -0.35903 -0.35397 -0.34496 -0.34246 -0.33997 -0.33307 -0.33070 -0.01663 0.00378 0.00896 0.03025 0.04135 0.05171 0.05917 0.08119 0.08954 0.09819 0.10104 0.10329 0.11775 0.12078 0.13018 0.13463 0.14170 0.14733 0.15308 0.15493 0.15888 0.16675 0.17819 0.18454 0.18577 0.19511 0.19794 0.20165 0.21050 0.21421 0.21748 0.22702 0.23053 0.23629 0.24085 0.24357 0.25026 0.25574 0.25865 0.26680 0.26760 0.27193 0.27324 0.28256 0.28857 0.29071 0.29859 0.30109 0.30435 0.31006 0.32363 0.33239 0.34899 0.35230 0.35991 0.37699 0.38156 0.39032 0.39976 0.41252 0.42261 0.44266 0.46470 0.47530 0.48133 0.48589 0.49665 0.50090 0.50592 0.52829 0.53344 0.54451 0.55181 0.55455 0.56639 0.57443 0.57976 0.58243 0.59306 0.60030 0.60916 0.62198 0.62730 0.65171 0.65804 0.67448 0.68761 0.79481 0.90404 0.91719 0.92584 0.94618 0.95782 0.96423 0.97262 0.98065 0.98395 0.99449 1.00166 1.01742 1.03144 1.03945 1.04574 1.05147 1.05373 1.05985 1.07670 1.08218 1.09133 1.09708 1.10592 1.15101 1.17066 1.18471 1.22097 1.22724 1.24220 1.25229 1.25842 1.27905 1.28440 1.28497 1.30371 1.31154 1.33398 1.34095 1.34828 1.36382 1.37158 1.37710 1.38889 1.39918 1.40283 1.41159 1.42329 1.42900 1.43383 1.44516 1.45111 1.45646 1.47158 1.48437 1.49392 1.50401 1.52425 1.53482 1.55714 1.56745 1.57590 1.57986 1.61393 1.62469 1.64281 1.66800 1.68365 1.69983 1.70200 1.72014 1.73463 1.74427 1.74984 1.76382 1.80800 1.86333 1.87770 1.96753 1.99180 2.00177 2.00992 2.01363 2.03332 2.06789 2.11914 2.14784 2.17956 2.20260 2.23584 2.25139 2.26858 2.27224 2.28185 2.29191 2.32606 2.34462 2.35847 2.39649 2.40228 2.43551 2.45509 2.48566 2.49800 2.54770 2.63431 2.64802 2.66597 2.67002 2.69045 2.70058 2.73552 2.75872 2.80368 2.84706 2.87364 2.87511 3.05698 3.07573 3.08722 3.09163 3.09366 3.10705 3.12178 3.13294 3.13710 3.14678 3.15670 3.16972 3.19982 3.20322 3.25447 3.26170 3.28879 3.29545 3.29849 3.30558 3.31842 3.32804 3.34195 3.42882 3.63632 3.67438 3.68280 3.68979 3.69883 3.70710 3.72854 3.77062 3.78971 3.79766 3.80678 3.81828 3.83788 3.84163 3.86930 3.87428 3.87991 3.88679 3.89842 3.90387 3.91762 3.91943 3.94792 3.96072 3.98014 4.07696 4.24061 4.26027 4.38834 4.64032 4.66572 4.94490 4.95552 4.97984 4.99473 5.00055 5.06127 5.06403 5.12372 5.33128 5.35839 5.37398 5.38021 5.38938 5.43584 5.45166 5.50251 5.61007 5.62070 5.62623 5.63458 5.65731 5.66463 5.69809 5.76005 6.31496 6.32522 6.37096 6.41370 6.43929 6.45641 6.52450 6.61165 6.67280 14.56336 49.84788 49.85596 49.86873 49.89687 49.90191 49.91038 49.94475 49.97276 66.82451 66.83891 66.85395 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.941620 -0.335341 -0.403808 -0.431384 -0.834940 0.519906 0.507170 0.288017 0.262698 -0.685561 0.362860 -0.875322 0.391155 0.383705 0.450128 -0.649299 0.364172 -0.563779 0.290816 -0.604781 0.285921 0.309086 -0.531192 0.318738 0.257340 -0.725841 0.316771 0.391146 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 23 26 B F F F O O O O O O O O 0.941620 -0.335341 -0.403808 -0.431384 0.192136 0.061003 -0.034039 0.002890 -0.010265 -0.009774 0.044887 -0.017925 -0.00000 1.69151725e+00 1.36764364e-01 -1.23437988e-01 8.84568652e+01 3.16920377e-01 9.15317898e+01 -6.29776604e-01 -1.20416840e+00 7.23149636e+01 -0.5228 -0.0007 -0.0006 0.0004 4.1475 5.9674 29.9142 39.4808 52.6322 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 29.9110 39.4791 52.6295 56.3421 62.8266 78.4257 88.2601 98.2353 109.7901 141.6963 142.9394 164.1847 170.4669 175.0855 184.9299 197.6094 211.1462 227.3407 238.9622 244.8667 267.6426 279.8702 288.9113 300.8243 325.3941 347.0695 358.7937 364.8130 400.6845 437.2158 462.1168 487.6458 497.7157 512.5592 542.5850 546.9425 565.9140 590.3620 636.8237 655.2849 714.5760 733.7095 734.5542 824.3456 839.1890 881.1605 897.7586 913.2056 977.3950 1024.2843 1066.4219 1125.4773 1221.6070 1367.1165 1628.7525 1639.8137 1646.5045 1660.6234 1670.0031 1679.5536 1696.6873 1796.8536 2443.6295 2994.6920 3285.7867 3371.1731 3477.8185 3484.9278 3544.6401 3586.4785 3660.6649 3710.9364 3728.2943 3780.6212 3876.1745 3878.6123 3892.9019 3898.0438 6.8179 4.5018 5.3423 5.8118 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -936.5115865 1.058E-9 6.182E-6 0.2162876 0.2391568 -936.2724297 -936.2714855 -936.3467883 5.0204852,6.2837508,-11.304236,-1.4652101,7.0479253,0.9141838 C01 [X(B1F3H16O8)] 0.8589346 1.4038871 0.4318613 1.9510328 0.045031 0.0260413 -0.0597359 2.0360286 -0.0036723 0.0457527 0.0484747 1.6616399 -0.8810753 -0.2898776 0.1006858 -0.2427129 -0.699859 0.0905244 0.1072466 0.0928293 -0.4667554 -1.0644285 0.2973863 0.0354384 0.3105349 -0.7309068 -0.0421569 0.0572294 -0.0768907 -0.4273846 -0.6700701 0.0358068 -0.0894726 0.0423018 -0.7285159 0.2226876 -0.1184169 0.2435615 -0.8544676 -1.1980063 0.0342182 0.0176556 0.0696589 -1.1187135 -0.2014629 0.007623 -0.2558613 -0.6892793 0.9910962 0.3737947 -0.0892373 0.3518167 0.4265377 -0.0761721 -0.1351213 -0.1049943 0.2923643 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EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4695,-1.6906,-.0663;-1.5881,-2.3882,.3152;.6652,-2.4856,-.2348;-.742,-.9775,-1.2797;-.1496,-.6717,1.0125;.7393,-.2173,.8753;-.8838,.0605,1.1109;2.4753,3.5471,1.787;-4.0129,-.7626,-.5922;-1.9241,1.1158,1.0951;-1.5519,1.9565,.7644;2.0927,.5587,.4409;1.8054,.8649,-.4585;-2.5939,.8198,.44;2.7586,-.1515,.3134;1.715,2.9794,1.6353;2.06,2.1091,1.3441;-3.4031,-.0766,-.8837;-2.6423,-.5566,-1.2469;3.353,-1.7797,-.0796;3.9519,-2.3683,.3882;2.5172,-2.2611,-.1921;.7871,1.4055,-1.7269;.2447,2.114,-1.3384;.1879,.659,-1.8734;-.4516,3.257,.0589;-.785,4.1491,-.0767;.3307,3.325,.6588; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 8h2O-BF3/ CONF39 gas 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 56 946.3677198125 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) -0.0302841534 0.000000 1.372383 0.000000 1.395653 2.321522 0.000000 1.433608 2.291256 2.312214 0.000000 1.518032 2.345641 2.347280 2.387197 0.000000 2.125726 3.231658 2.526434 2.723315 1.007696 0.000000 2.150299 2.669290 3.269933 2.610089 1.041526 1.663486 0.000000 6.288160 7.342055 6.614941 6.342562 5.028745 4.244484 4.888516 0.000000 3.700446 3.057010 4.998078 3.349288 4.184284 5.003440 3.656367 8.144378 0.000000 3.367620 3.605414 4.630656 3.379239 2.520091 2.986544 1.481975 5.073981 3.276910 0.000000 3.893980 4.367964 5.064142 3.666458 2.989148 3.160242 2.039880 4.449060 3.910278 0.977037 0.000000 3.447052 4.716896 3.429619 3.654621 2.620822 1.619474 3.091435 3.299807 6.331808 4.107744 3.916833 0.000000 3.443794 4.764145 3.546225 3.249282 2.889066 2.021548 3.215849 3.561654 6.043058 4.047933 3.736077 0.992584 0.000000 3.327370 3.364222 4.690634 3.101180 2.920025 3.517831 1.987682 5.911810 2.362820 0.982489 1.575780 4.693873 4.490286 0.000000 3.596417 4.888496 3.182942 3.933796 3.035958 2.097052 3.734718 3.991372 6.859077 4.913770 4.819460 0.981848 1.592968 5.441367 0.000000 5.429210 6.439230 5.870661 5.494612 4.146626 3.427540 3.943157 0.961001 7.195275 4.124033 3.532263 2.725567 2.977100 4.965731 3.555077 0.000000 4.777662 5.881621 5.054667 4.925762 3.567231 2.715915 3.594077 1.560911 6.991142 4.113646 3.661293 1.794603 2.205100 4.913086 2.580817 0.980385 0.000000 3.446632 3.174090 4.772352 2.837283 3.812480 4.502643 3.216221 7.404065 0.962974 2.743147 3.205767 5.688826 5.309953 1.791827 6.277408 6.471402 6.291780 0.000000 2.720509 2.627992 3.960468 1.946717 3.366291 4.006832 3.005393 7.227411 1.532782 2.966080 3.398545 5.149148 4.735438 2.177710 5.636431 6.308413 5.994303 0.970079 0.000000 3.823604 4.994127 2.783305 4.341986 3.832593 3.191312 4.770142 5.712237 7.453447 6.132887 6.223307 2.706955 3.087514 6.510979 1.777363 5.317232 4.338429 7.013745 6.229222 0.000000 4.496054 5.540536 3.347259 5.171902 4.482225 3.896743 5.459395 6.255321 8.183939 6.867761 7.009745 3.467965 3.972156 7.281018 2.518707 5.929302 4.953819 7.808045 7.031345 0.961210 0.000000 3.043302 4.138521 1.866056 3.667796 3.330011 2.911569 4.319040 6.136253 6.711743 5.725865 5.938015 2.920994 3.217045 6.001179 2.182738 5.607594 4.654849 6.348259 5.535245 0.971066 1.551301 0.000000 3.731333 4.919763 4.169158 2.866497 3.563175 3.067126 3.557237 4.447907 5.387755 3.924058 3.461382 2.668520 1.714044 4.058269 3.236353 3.826508 3.398027 4.523893 3.980112 4.409442 5.360150 4.335062 0.000000 4.074723 5.134496 4.748737 3.245639 3.666308 3.252675 3.389584 4.098484 5.192147 3.409113 2.770300 2.999959 2.184033 3.591001 3.765682 3.428314 3.239030 4.279262 3.933863 5.138753 6.067529 5.061533 0.973135 0.000000 3.036221 4.150869 3.577870 1.973647 3.195764 2.937241 3.226886 5.193455 4.616188 3.671717 3.415962 2.999051 2.158804 3.621643 3.470951 4.475147 3.995020 3.796887 3.143347 4.379805 5.333536 4.096221 0.968387 1.551266 0.000000 4.949221 5.764121 5.857480 4.450522 4.053952 3.762326 3.392770 3.411306 5.409588 2.797603 1.843832 3.728236 3.329185 3.267198 4.689068 2.693646 3.045860 4.551151 4.587792 6.313648 7.151386 6.270987 2.855054 1.934897 3.300373 0.000000 5.848282 6.598083 6.793174 5.266067 4.982967 4.721808 4.258749 3.803378 5.899942 3.445498 2.470466 4.630368 4.200255 3.824043 5.586115 3.247946 3.778180 5.036101 5.192540 7.230119 8.070399 7.211703 3.566817 2.606573 4.044255 0.962050 0.000000 5.130599 6.036607 5.888419 4.839466 4.040948 3.572376 3.512341 2.433441 6.094255 3.186699 2.329819 3.287057 3.078223 3.857078 4.254435 1.728933 2.222321 5.281259 5.247617 5.978154 6.752812 6.058839 3.095892 2.337311 3.679736 0.988120 1.570003 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:-1.7736,.3519,-.2166;-2.8137,-.3093,-.8202;-1.9974,1.7176,-.0361;-1.4881,-.2602,1.048;-.5424,.2091,-1.0931;.2264,.7862,-.791;-.2084,-.7746,-1.168;4.4656,.6401,-.9447;-2.6285,-3.2401,.0293;.2526,-2.1822,-1.1189;1.0959,-2.2478,-.6299;1.4302,1.6182,-.0971;1.4087,1.1903,.7982;-.4231,-2.6656,-.5944;1.0798,2.5301,.0017;3.6022,.2186,-.9645;2.9393,.9127,-.7647;-1.8084,-3.0225,.4846;-1.9571,-2.1401,.8593;-.1558,3.7887,.2207;-.3217,4.6069,-.2557;-.9699,3.2621,.1661;1.2015,-.0076,2.0066;1.6524,-.7995,1.6651;.2538,-.2038,1.9743;2.5984,-1.8904,.3772;3.2086,-2.5996,.6013;3.1141,-1.2048,-.1131; 0.5850873 0.5201316 0.3390247 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= 1.35D-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= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.511586542400 -936.511586542 1 9.336460023121e+02 -4.113673056368e+03 1.297178031854e+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. PT129.100S Fri May 5 11:40:31 2023 -24.66018 -24.65732 -24.64467 -19.17632 -19.15984 -19.14966 -19.14917 -19.14729 -19.14430 -19.13799 -19.13480 -6.87601 -1.21308 -1.17242 -1.16536 -1.07737 -1.05305 -1.04530 -1.03816 -1.03559 -1.03158 -1.02139 -1.01775 -0.59975 -0.59570 -0.58294 -0.57279 -0.56334 -0.55836 -0.55369 -0.55167 -0.55082 -0.53397 -0.51366 -0.50441 -0.46009 -0.45176 -0.44151 -0.43674 -0.42392 -0.41991 -0.41433 -0.41091 -0.40288 -0.39974 -0.38920 -0.38795 -0.38025 -0.37708 -0.35903 -0.35397 -0.34496 -0.34246 -0.33997 -0.33307 -0.33070 -0.01663 0.00378 0.00896 0.03025 0.04135 0.05171 0.05917 0.08119 0.08954 0.09819 0.10104 0.10329 0.11775 0.12078 0.13018 0.13463 0.14170 0.14733 0.15308 0.15493 0.15888 0.16675 0.17819 0.18454 0.18577 0.19511 0.19794 0.20165 0.21050 0.21421 0.21748 0.22702 0.23053 0.23629 0.24085 0.24357 0.25026 0.25574 0.25865 0.26680 0.26760 0.27193 0.27324 0.28256 0.28857 0.29071 0.29859 0.30109 0.30435 0.31006 0.32363 0.33239 0.34899 0.35230 0.35991 0.37699 0.38156 0.39032 0.39976 0.41252 0.42261 0.44266 0.46470 0.47530 0.48133 0.48589 0.49665 0.50090 0.50592 0.52829 0.53344 0.54451 0.55181 0.55455 0.56639 0.57443 0.57976 0.58243 0.59306 0.60030 0.60916 0.62198 0.62730 0.65171 0.65804 0.67448 0.68761 0.79481 0.90404 0.91719 0.92584 0.94618 0.95782 0.96423 0.97262 0.98065 0.98395 0.99449 1.00166 1.01742 1.03144 1.03945 1.04574 1.05147 1.05373 1.05985 1.07670 1.08218 1.09133 1.09708 1.10592 1.15101 1.17066 1.18471 1.22097 1.22724 1.24220 1.25229 1.25842 1.27905 1.28440 1.28497 1.30371 1.31154 1.33398 1.34095 1.34828 1.36382 1.37158 1.37710 1.38889 1.39918 1.40283 1.41159 1.42329 1.42900 1.43383 1.44516 1.45111 1.45646 1.47158 1.48437 1.49392 1.50401 1.52425 1.53482 1.55714 1.56745 1.57590 1.57986 1.61393 1.62469 1.64281 1.66800 1.68365 1.69983 1.70200 1.72014 1.73463 1.74427 1.74984 1.76382 1.80800 1.86333 1.87770 1.96753 1.99180 2.00177 2.00992 2.01363 2.03332 2.06789 2.11914 2.14784 2.17956 2.20260 2.23584 2.25139 2.26858 2.27224 2.28185 2.29191 2.32606 2.34462 2.35847 2.39649 2.40228 2.43551 2.45509 2.48566 2.49800 2.54770 2.63431 2.64802 2.66597 2.67002 2.69045 2.70058 2.73552 2.75872 2.80368 2.84706 2.87364 2.87511 3.05698 3.07573 3.08722 3.09163 3.09366 3.10705 3.12178 3.13294 3.13710 3.14678 3.15670 3.16972 3.19982 3.20322 3.25447 3.26170 3.28879 3.29545 3.29849 3.30558 3.31842 3.32804 3.34195 3.42882 3.63632 3.67438 3.68280 3.68979 3.69883 3.70710 3.72854 3.77062 3.78971 3.79766 3.80678 3.81828 3.83788 3.84163 3.86930 3.87428 3.87991 3.88679 3.89842 3.90387 3.91762 3.91943 3.94792 3.96072 3.98014 4.07696 4.24061 4.26027 4.38834 4.64032 4.66572 4.94490 4.95552 4.97984 4.99473 5.00055 5.06127 5.06403 5.12372 5.33128 5.35839 5.37398 5.38021 5.38938 5.43584 5.45166 5.50251 5.61007 5.62070 5.62623 5.63458 5.65731 5.66463 5.69809 5.76005 6.31496 6.32522 6.37096 6.41370 6.43930 6.45641 6.52450 6.61165 6.67280 14.56336 49.84788 49.85596 49.86873 49.89687 49.90191 49.91038 49.94475 49.97276 66.82451 66.83891 66.85396 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.941619 -0.335341 -0.403808 -0.431384 -0.834940 0.519906 0.507170 0.288017 0.262698 -0.685561 0.362860 -0.875322 0.391155 0.383705 0.450128 -0.649299 0.364172 -0.563779 0.290816 -0.604781 0.285921 0.309086 -0.531192 0.318738 0.257340 -0.725841 0.316771 0.391146 -0.00000 4.2994 0.3476 -0.3137 4.3248 -60.7081 -59.1781 -85.3961 -0.3500 -1.1821 -7.1631 7.7194 9.2493 -16.9687 -0.3500 -1.1821 -7.1631 90.9056 55.2280 -1.7008 -0.6643 -28.9383 3.2436 -10.5558 3.6839 -20.4709 -14.5219 -1291.4454 -1223.3668 -491.1988 51.7584 -43.6840 -80.0159 -79.8777 -11.5011 -21.0827 -391.1589 -392.5792 -367.7770 -31.0478 42.0840 -5.3822 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ16 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF39 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5115865 RMSD=1.387e-09 Dipole=0.8589345,1.4038869,0.4318615 Quadrupole=5.0204844,6.2837515,-11.3042359,-1.4652092,7.0479254,0.9141849 PG=C01 [X(B1F3H16O8)] 0 -0.4695168641 -1.6906429657 -0.0662966172 0 -1.5881475298 -2.3881758399 0.3152107845 0 0.6651867483 -2.4855746495 -0.2347536753 0 -0.7419701843 -0.9775142852 -1.2797411245 0 -0.1495933002 -0.6716625847 1.0124749087 0 0.7393282028 -0.2172877199 0.8753126877 0 -0.8837994576 0.0604832876 1.1108671948 0 2.4753399619 3.5471261044 1.7869570524 0 -4.0128767485 -0.7625729562 -0.5922097057 0 -1.9241261153 1.1158135303 1.0950729265 0 -1.5518710082 1.9564741219 0.7644424751 0 2.0927468943 0.5587432684 0.4408822479 0 1.8053738893 0.8648909519 -0.4585140004 0 -2.5938619354 0.8197750446 0.4400165803 0 2.7586293204 -0.1514550094 0.3134261102 0 1.7149661516 2.9793717618 1.6352673557 0 2.0600162894 2.1091237917 1.3441249737 0 -3.4031177958 -0.0766111353 -0.8837053532 0 -2.6423491671 -0.5565738913 -1.2469141998 0 3.3530260273 -1.7797163821 -0.0796079764 0 3.9518718152 -2.3683137949 0.3882191326 0 2.5171977145 -2.2610802943 -0.1920796886 0 0.7871037231 1.4055063976 -1.726901635 0 0.244725286 2.1139520637 -1.3384136966 0 0.187945508 0.6589713074 -1.8734201385 0 -0.4515553107 3.2569608411 0.0589236355 0 -0.7850419229 4.1491118648 -0.0766975746 0 0.3306697619 3.3250279077 0.6588173467 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 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:-.4695,-1.6906,-.0663;-1.5881,-2.3882,.3152;.6652,-2.4856,-.2348;-.742,-.9775,-1.2797;-.1496,-.6717,1.0125;.7393,-.2173,.8753;-.8838,.0605,1.1109;2.4753,3.5471,1.787;-4.0129,-.7626,-.5922;-1.9241,1.1158,1.0951;-1.5519,1.9565,.7644;2.0927,.5587,.4409;1.8054,.8649,-.4585;-2.5939,.8198,.44;2.7586,-.1515,.3134;1.715,2.9794,1.6353;2.06,2.1091,1.3441;-3.4031,-.0766,-.8837;-2.6423,-.5566,-1.2469;3.353,-1.7797,-.0796;3.9519,-2.3683,.3882;2.5172,-2.2611,-.1921;.7871,1.4055,-1.7269;.2447,2.114,-1.3384;.1879,.659,-1.8734;-.4516,3.257,.0589;-.785,4.1491,-.0767;.3307,3.325,.6588; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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/ CONF39 gas 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 56 946.3677198125 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) -0.0302841534 0.000000 1.372383 0.000000 1.395653 2.321522 0.000000 1.433608 2.291256 2.312214 0.000000 1.518032 2.345641 2.347280 2.387197 0.000000 2.125726 3.231658 2.526434 2.723315 1.007696 0.000000 2.150299 2.669290 3.269933 2.610089 1.041526 1.663486 0.000000 6.288160 7.342055 6.614941 6.342562 5.028745 4.244484 4.888516 0.000000 3.700446 3.057010 4.998078 3.349288 4.184284 5.003440 3.656367 8.144378 0.000000 3.367620 3.605414 4.630656 3.379239 2.520091 2.986544 1.481975 5.073981 3.276910 0.000000 3.893980 4.367964 5.064142 3.666458 2.989148 3.160242 2.039880 4.449060 3.910278 0.977037 0.000000 3.447052 4.716896 3.429619 3.654621 2.620822 1.619474 3.091435 3.299807 6.331808 4.107744 3.916833 0.000000 3.443794 4.764145 3.546225 3.249282 2.889066 2.021548 3.215849 3.561654 6.043058 4.047933 3.736077 0.992584 0.000000 3.327370 3.364222 4.690634 3.101180 2.920025 3.517831 1.987682 5.911810 2.362820 0.982489 1.575780 4.693873 4.490286 0.000000 3.596417 4.888496 3.182942 3.933796 3.035958 2.097052 3.734718 3.991372 6.859077 4.913770 4.819460 0.981848 1.592968 5.441367 0.000000 5.429210 6.439230 5.870661 5.494612 4.146626 3.427540 3.943157 0.961001 7.195275 4.124033 3.532263 2.725567 2.977100 4.965731 3.555077 0.000000 4.777662 5.881621 5.054667 4.925762 3.567231 2.715915 3.594077 1.560911 6.991142 4.113646 3.661293 1.794603 2.205100 4.913086 2.580817 0.980385 0.000000 3.446632 3.174090 4.772352 2.837283 3.812480 4.502643 3.216221 7.404065 0.962974 2.743147 3.205767 5.688826 5.309953 1.791827 6.277408 6.471402 6.291780 0.000000 2.720509 2.627992 3.960468 1.946717 3.366291 4.006832 3.005393 7.227411 1.532782 2.966080 3.398545 5.149148 4.735438 2.177710 5.636431 6.308413 5.994303 0.970079 0.000000 3.823604 4.994127 2.783305 4.341986 3.832593 3.191312 4.770142 5.712237 7.453447 6.132887 6.223307 2.706955 3.087514 6.510979 1.777363 5.317232 4.338429 7.013745 6.229222 0.000000 4.496054 5.540536 3.347259 5.171902 4.482225 3.896743 5.459395 6.255321 8.183939 6.867761 7.009745 3.467965 3.972156 7.281018 2.518707 5.929302 4.953819 7.808045 7.031345 0.961210 0.000000 3.043302 4.138521 1.866056 3.667796 3.330011 2.911569 4.319040 6.136253 6.711743 5.725865 5.938015 2.920994 3.217045 6.001179 2.182738 5.607594 4.654849 6.348259 5.535245 0.971066 1.551301 0.000000 3.731333 4.919763 4.169158 2.866497 3.563175 3.067126 3.557237 4.447907 5.387755 3.924058 3.461382 2.668520 1.714044 4.058269 3.236353 3.826508 3.398027 4.523893 3.980112 4.409442 5.360150 4.335062 0.000000 4.074723 5.134496 4.748737 3.245639 3.666308 3.252675 3.389584 4.098484 5.192147 3.409113 2.770300 2.999959 2.184033 3.591001 3.765682 3.428314 3.239030 4.279262 3.933863 5.138753 6.067529 5.061533 0.973135 0.000000 3.036221 4.150869 3.577870 1.973647 3.195764 2.937241 3.226886 5.193455 4.616188 3.671717 3.415962 2.999051 2.158804 3.621643 3.470951 4.475147 3.995020 3.796887 3.143347 4.379805 5.333536 4.096221 0.968387 1.551266 0.000000 4.949221 5.764121 5.857480 4.450522 4.053952 3.762326 3.392770 3.411306 5.409588 2.797603 1.843832 3.728236 3.329185 3.267198 4.689068 2.693646 3.045860 4.551151 4.587792 6.313648 7.151386 6.270987 2.855054 1.934897 3.300373 0.000000 5.848282 6.598083 6.793174 5.266067 4.982967 4.721808 4.258749 3.803378 5.899942 3.445498 2.470466 4.630368 4.200255 3.824043 5.586115 3.247946 3.778180 5.036101 5.192540 7.230119 8.070399 7.211703 3.566817 2.606573 4.044255 0.962050 0.000000 5.130599 6.036607 5.888419 4.839466 4.040948 3.572376 3.512341 2.433441 6.094255 3.186699 2.329819 3.287057 3.078223 3.857078 4.254435 1.728933 2.222321 5.281259 5.247617 5.978154 6.752812 6.058839 3.095892 2.337311 3.679736 0.988120 1.570003 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:-1.7736,.3519,-.2166;-2.8137,-.3093,-.8202;-1.9974,1.7176,-.0361;-1.4881,-.2602,1.048;-.5424,.2091,-1.0931;.2264,.7862,-.791;-.2084,-.7746,-1.168;4.4656,.6401,-.9447;-2.6285,-3.2401,.0293;.2526,-2.1822,-1.1189;1.0959,-2.2478,-.6299;1.4302,1.6182,-.0971;1.4087,1.1903,.7982;-.4231,-2.6656,-.5944;1.0798,2.5301,.0017;3.6022,.2186,-.9645;2.9393,.9127,-.7647;-1.8084,-3.0225,.4846;-1.9571,-2.1401,.8593;-.1558,3.7887,.2207;-.3217,4.6069,-.2557;-.9699,3.2621,.1661;1.2015,-.0076,2.0066;1.6524,-.7995,1.6651;.2538,-.2038,1.9743;2.5984,-1.8904,.3772;3.2086,-2.5996,.6013;3.1141,-1.2048,-.1131; 0.5850873 0.5201316 0.3390247 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= 1.35D-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= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.511586542400 -936.511586542 1 9.336460023121e+02 -4.113673056368e+03 1.297178031854e+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 7.7059 160.89 0.0390 0.000 56 57 0.68898 -936.228398285 2 Singlet-A 7.8005 158.94 0.0249 0.000 55 57 0.63980 55 58 -0.19729 55 59 0.14036 3 Singlet-A 7.8955 157.03 0.0418 0.000 52 57 0.35447 52 59 -0.17889 54 57 0.53394 4 Singlet-A 7.9913 155.15 0.0627 0.000 52 57 0.38364 52 58 0.19037 53 57 -0.28771 53 58 -0.10184 54 57 -0.25612 54 58 -0.31758 54 59 -0.14090 5 Singlet-A 8.0251 154.50 0.0360 0.000 52 57 0.29475 53 57 0.51466 53 58 -0.18214 53 59 0.13738 54 57 -0.11487 55 57 0.11183 55 58 0.11777 55 59 -0.18309 6 Singlet-A 8.2556 150.18 0.0152 0.000 50 57 0.44512 50 59 -0.15207 51 57 -0.41747 52 58 0.14657 54 57 0.11665 7 Singlet-A 8.3160 149.09 0.0926 0.000 50 57 0.42310 50 59 -0.11868 51 57 0.38082 51 58 0.11825 54 57 -0.15304 54 58 0.11365 56 58 -0.22582 8 Singlet-A 8.4234 147.19 0.0027 0.000 50 57 0.10151 53 57 -0.28548 55 57 0.23957 55 58 0.38430 55 59 -0.37833 56 59 -0.10806 9 Singlet-A 8.4955 145.94 0.0132 0.000 50 57 0.11034 51 57 0.16645 54 58 0.11244 55 58 -0.10071 56 58 0.63377 56 59 0.12272 10 Singlet-A 8.5578 144.88 0.0035 0.000 51 57 -0.32564 52 57 0.25865 52 58 -0.13862 53 57 -0.13721 53 58 0.14207 54 57 -0.26470 54 58 0.39098 54 59 0.12632 11 Singlet-A 8.5876 144.38 0.0018 0.000 56 58 -0.12858 56 59 0.66694 12 Singlet-A 8.6644 143.10 0.0003 0.000 53 57 0.12421 53 58 0.29567 53 59 -0.12226 54 58 -0.10623 55 58 0.49021 55 59 0.29789 13 Singlet-A 8.7126 142.30 0.0035 0.000 53 57 -0.10267 53 58 -0.29946 53 59 0.39851 54 59 -0.15258 55 58 0.10884 55 59 0.40794 14 Singlet-A 8.7972 140.94 0.0039 0.000 50 57 0.12621 52 57 0.18533 52 58 -0.25373 52 59 0.25481 52 60 -0.25080 54 57 0.11544 54 58 -0.19019 54 59 0.30411 54 60 -0.24681 15 Singlet-A 8.8473 140.14 0.0029 0.000 51 57 0.14640 51 58 -0.19542 52 58 0.38088 52 59 0.26268 53 58 -0.14443 53 59 -0.11131 54 58 0.28109 54 59 0.26408 16 Singlet-A 8.9541 138.47 0.0034 0.000 49 57 0.19100 51 58 -0.12195 52 58 0.22702 52 59 0.10298 53 58 0.38989 53 59 0.42217 55 58 -0.13400 17 Singlet-A 8.9964 137.82 0.0138 0.000 49 57 0.21001 50 57 -0.10469 51 58 0.46904 52 58 0.19733 52 60 0.18625 53 58 -0.10738 54 59 0.27849 18 Singlet-A 9.0084 137.63 0.0091 0.000 49 57 0.33917 51 58 -0.28692 51 59 -0.25533 52 59 -0.33349 53 58 -0.17552 54 59 0.19909 19 Singlet-A 9.0566 136.90 0.0032 0.000 49 57 0.47641 51 58 0.10376 52 59 0.23129 53 59 -0.21344 54 58 0.15053 54 59 -0.31721 20 Singlet-A 9.1279 135.83 0.0059 0.000 49 57 0.11717 56 60 0.64476 56 61 -0.11017 PT9605.800S Fri May 5 12:00:33 2023 -24.66018 -24.65732 -24.64467 -19.17632 -19.15984 -19.14966 -19.14917 -19.14729 -19.14430 -19.13799 -19.13480 -6.87601 -1.21308 -1.17242 -1.16536 -1.07737 -1.05305 -1.04530 -1.03816 -1.03559 -1.03158 -1.02139 -1.01775 -0.59975 -0.59570 -0.58294 -0.57279 -0.56334 -0.55836 -0.55369 -0.55167 -0.55082 -0.53397 -0.51366 -0.50441 -0.46009 -0.45176 -0.44151 -0.43674 -0.42392 -0.41991 -0.41433 -0.41091 -0.40288 -0.39974 -0.38920 -0.38795 -0.38025 -0.37708 -0.35903 -0.35397 -0.34496 -0.34246 -0.33997 -0.33307 -0.33070 -0.01663 0.00378 0.00896 0.03025 0.04135 0.05171 0.05917 0.08119 0.08954 0.09819 0.10104 0.10329 0.11775 0.12078 0.13018 0.13463 0.14170 0.14733 0.15308 0.15493 0.15888 0.16675 0.17819 0.18454 0.18577 0.19511 0.19794 0.20165 0.21050 0.21421 0.21748 0.22702 0.23053 0.23629 0.24085 0.24357 0.25026 0.25574 0.25865 0.26680 0.26760 0.27193 0.27324 0.28256 0.28857 0.29071 0.29859 0.30109 0.30435 0.31006 0.32363 0.33239 0.34899 0.35230 0.35991 0.37699 0.38156 0.39032 0.39976 0.41252 0.42261 0.44266 0.46470 0.47530 0.48133 0.48589 0.49665 0.50090 0.50592 0.52829 0.53344 0.54451 0.55181 0.55455 0.56639 0.57443 0.57976 0.58243 0.59306 0.60030 0.60916 0.62198 0.62730 0.65171 0.65804 0.67448 0.68761 0.79481 0.90404 0.91719 0.92584 0.94618 0.95782 0.96423 0.97262 0.98065 0.98395 0.99449 1.00166 1.01742 1.03144 1.03945 1.04574 1.05147 1.05373 1.05985 1.07670 1.08218 1.09133 1.09708 1.10592 1.15101 1.17066 1.18471 1.22097 1.22724 1.24220 1.25229 1.25842 1.27905 1.28440 1.28497 1.30371 1.31154 1.33398 1.34095 1.34828 1.36382 1.37158 1.37710 1.38889 1.39918 1.40283 1.41159 1.42329 1.42900 1.43383 1.44516 1.45111 1.45646 1.47158 1.48437 1.49392 1.50401 1.52425 1.53482 1.55714 1.56745 1.57590 1.57986 1.61393 1.62469 1.64281 1.66800 1.68365 1.69983 1.70200 1.72014 1.73463 1.74427 1.74984 1.76382 1.80800 1.86333 1.87770 1.96753 1.99180 2.00177 2.00992 2.01363 2.03332 2.06789 2.11914 2.14784 2.17956 2.20260 2.23584 2.25139 2.26858 2.27224 2.28185 2.29191 2.32606 2.34462 2.35847 2.39649 2.40228 2.43551 2.45509 2.48566 2.49800 2.54770 2.63431 2.64802 2.66597 2.67002 2.69045 2.70058 2.73552 2.75872 2.80368 2.84706 2.87364 2.87511 3.05698 3.07573 3.08722 3.09163 3.09366 3.10705 3.12178 3.13294 3.13710 3.14678 3.15670 3.16972 3.19982 3.20322 3.25447 3.26170 3.28879 3.29545 3.29849 3.30558 3.31842 3.32804 3.34195 3.42882 3.63632 3.67438 3.68280 3.68979 3.69883 3.70710 3.72854 3.77062 3.78971 3.79766 3.80678 3.81828 3.83788 3.84163 3.86930 3.87428 3.87991 3.88679 3.89842 3.90387 3.91762 3.91943 3.94792 3.96072 3.98014 4.07696 4.24061 4.26027 4.38834 4.64032 4.66572 4.94490 4.95552 4.97984 4.99473 5.00055 5.06127 5.06403 5.12372 5.33128 5.35839 5.37398 5.38021 5.38938 5.43584 5.45166 5.50251 5.61007 5.62070 5.62623 5.63458 5.65731 5.66463 5.69809 5.76005 6.31496 6.32522 6.37096 6.41370 6.43930 6.45641 6.52450 6.61165 6.67280 14.56336 49.84788 49.85596 49.86873 49.89687 49.90191 49.91038 49.94475 49.97276 66.82451 66.83891 66.85396 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.941619 -0.335341 -0.403808 -0.431384 -0.834940 0.519906 0.507170 0.288017 0.262698 -0.685561 0.362860 -0.875322 0.391155 0.383705 0.450128 -0.649299 0.364172 -0.563779 0.290816 -0.604781 0.285921 0.309086 -0.531192 0.318738 0.257340 -0.725841 0.316771 0.391146 -0.00000 4.2994 0.3476 -0.3137 4.3248 -60.7081 -59.1781 -85.3961 -0.3500 -1.1821 -7.1631 7.7194 9.2493 -16.9687 -0.3500 -1.1821 -7.1631 90.9056 55.2280 -1.7008 -0.6643 -28.9383 3.2436 -10.5558 3.6839 -20.4709 -14.5219 -1291.4454 -1223.3668 -491.1988 51.7584 -43.6840 -80.0159 -79.8777 -11.5011 -21.0827 -391.1589 -392.5792 -367.7770 -31.0478 42.0840 -5.3822 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ16 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/ CONF39 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5115865 RMSD=1.387e-09 PG=C01 [X(B1F3H16O8)] 0 -0.4695168641 -1.6906429657 -0.0662966172 0 -1.5881475298 -2.3881758399 0.3152107845 0 0.6651867483 -2.4855746495 -0.2347536753 0 -0.7419701843 -0.9775142852 -1.2797411245 0 -0.1495933002 -0.6716625847 1.0124749087 0 0.7393282028 -0.2172877199 0.8753126877 0 -0.8837994576 0.0604832876 1.1108671948 0 2.4753399619 3.5471261044 1.7869570524 0 -4.0128767485 -0.7625729562 -0.5922097057 0 -1.9241261153 1.1158135303 1.0950729265 0 -1.5518710082 1.9564741219 0.7644424751 0 2.0927468943 0.5587432684 0.4408822479 0 1.8053738893 0.8648909519 -0.4585140004 0 -2.5938619354 0.8197750446 0.4400165803 0 2.7586293204 -0.1514550094 0.3134261102 0 1.7149661516 2.9793717618 1.6352673557 0 2.0600162894 2.1091237917 1.3441249737 0 -3.4031177958 -0.0766111353 -0.8837053532 0 -2.6423491671 -0.5565738913 -1.2469141998 0 3.3530260273 -1.7797163821 -0.0796079764 0 3.9518718152 -2.3683137949 0.3882191326 0 2.5171977145 -2.2610802943 -0.1920796886 0 0.7871037231 1.4055063976 -1.726901635 0 0.244725286 2.1139520637 -1.3384136966 0 0.187945508 0.6589713074 -1.8734201385 0 -0.4515553107 3.2569608411 0.0589236355 0 -0.7850419229 4.1491118648 -0.0766975746 0 0.3306697619 3.3250279077 0.6588173467 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 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:-.4695,-1.6906,-.0663;-1.5881,-2.3882,.3152;.6652,-2.4856,-.2348;-.742,-.9775,-1.2797;-.1496,-.6717,1.0125;.7393,-.2173,.8753;-.8838,.0605,1.1109;2.4753,3.5471,1.787;-4.0129,-.7626,-.5922;-1.9241,1.1158,1.0951;-1.5519,1.9565,.7644;2.0927,.5587,.4409;1.8054,.8649,-.4585;-2.5939,.8198,.44;2.7586,-.1515,.3134;1.715,2.9794,1.6353;2.06,2.1091,1.3441;-3.4031,-.0766,-.8837;-2.6423,-.5566,-1.2469;3.353,-1.7797,-.0796;3.9519,-2.3683,.3882;2.5172,-2.2611,-.1921;.7871,1.4055,-1.7269;.2447,2.114,-1.3384;.1879,.659,-1.8734;-.4516,3.257,.0589;-.785,4.1491,-.0767;.3307,3.325,.6588; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF3 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 8h2O-BF3/ CONF39 gas 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 56 946.3677198125 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) -0.0302841534 0.000000 1.372383 0.000000 1.395653 2.321522 0.000000 1.433608 2.291256 2.312214 0.000000 1.518032 2.345641 2.347280 2.387197 0.000000 2.125726 3.231658 2.526434 2.723315 1.007696 0.000000 2.150299 2.669290 3.269933 2.610089 1.041526 1.663486 0.000000 6.288160 7.342055 6.614941 6.342562 5.028745 4.244484 4.888516 0.000000 3.700446 3.057010 4.998078 3.349288 4.184284 5.003440 3.656367 8.144378 0.000000 3.367620 3.605414 4.630656 3.379239 2.520091 2.986544 1.481975 5.073981 3.276910 0.000000 3.893980 4.367964 5.064142 3.666458 2.989148 3.160242 2.039880 4.449060 3.910278 0.977037 0.000000 3.447052 4.716896 3.429619 3.654621 2.620822 1.619474 3.091435 3.299807 6.331808 4.107744 3.916833 0.000000 3.443794 4.764145 3.546225 3.249282 2.889066 2.021548 3.215849 3.561654 6.043058 4.047933 3.736077 0.992584 0.000000 3.327370 3.364222 4.690634 3.101180 2.920025 3.517831 1.987682 5.911810 2.362820 0.982489 1.575780 4.693873 4.490286 0.000000 3.596417 4.888496 3.182942 3.933796 3.035958 2.097052 3.734718 3.991372 6.859077 4.913770 4.819460 0.981848 1.592968 5.441367 0.000000 5.429210 6.439230 5.870661 5.494612 4.146626 3.427540 3.943157 0.961001 7.195275 4.124033 3.532263 2.725567 2.977100 4.965731 3.555077 0.000000 4.777662 5.881621 5.054667 4.925762 3.567231 2.715915 3.594077 1.560911 6.991142 4.113646 3.661293 1.794603 2.205100 4.913086 2.580817 0.980385 0.000000 3.446632 3.174090 4.772352 2.837283 3.812480 4.502643 3.216221 7.404065 0.962974 2.743147 3.205767 5.688826 5.309953 1.791827 6.277408 6.471402 6.291780 0.000000 2.720509 2.627992 3.960468 1.946717 3.366291 4.006832 3.005393 7.227411 1.532782 2.966080 3.398545 5.149148 4.735438 2.177710 5.636431 6.308413 5.994303 0.970079 0.000000 3.823604 4.994127 2.783305 4.341986 3.832593 3.191312 4.770142 5.712237 7.453447 6.132887 6.223307 2.706955 3.087514 6.510979 1.777363 5.317232 4.338429 7.013745 6.229222 0.000000 4.496054 5.540536 3.347259 5.171902 4.482225 3.896743 5.459395 6.255321 8.183939 6.867761 7.009745 3.467965 3.972156 7.281018 2.518707 5.929302 4.953819 7.808045 7.031345 0.961210 0.000000 3.043302 4.138521 1.866056 3.667796 3.330011 2.911569 4.319040 6.136253 6.711743 5.725865 5.938015 2.920994 3.217045 6.001179 2.182738 5.607594 4.654849 6.348259 5.535245 0.971066 1.551301 0.000000 3.731333 4.919763 4.169158 2.866497 3.563175 3.067126 3.557237 4.447907 5.387755 3.924058 3.461382 2.668520 1.714044 4.058269 3.236353 3.826508 3.398027 4.523893 3.980112 4.409442 5.360150 4.335062 0.000000 4.074723 5.134496 4.748737 3.245639 3.666308 3.252675 3.389584 4.098484 5.192147 3.409113 2.770300 2.999959 2.184033 3.591001 3.765682 3.428314 3.239030 4.279262 3.933863 5.138753 6.067529 5.061533 0.973135 0.000000 3.036221 4.150869 3.577870 1.973647 3.195764 2.937241 3.226886 5.193455 4.616188 3.671717 3.415962 2.999051 2.158804 3.621643 3.470951 4.475147 3.995020 3.796887 3.143347 4.379805 5.333536 4.096221 0.968387 1.551266 0.000000 4.949221 5.764121 5.857480 4.450522 4.053952 3.762326 3.392770 3.411306 5.409588 2.797603 1.843832 3.728236 3.329185 3.267198 4.689068 2.693646 3.045860 4.551151 4.587792 6.313648 7.151386 6.270987 2.855054 1.934897 3.300373 0.000000 5.848282 6.598083 6.793174 5.266067 4.982967 4.721808 4.258749 3.803378 5.899942 3.445498 2.470466 4.630368 4.200255 3.824043 5.586115 3.247946 3.778180 5.036101 5.192540 7.230119 8.070399 7.211703 3.566817 2.606573 4.044255 0.962050 0.000000 5.130599 6.036607 5.888419 4.839466 4.040948 3.572376 3.512341 2.433441 6.094255 3.186699 2.329819 3.287057 3.078223 3.857078 4.254435 1.728933 2.222321 5.281259 5.247617 5.978154 6.752812 6.058839 3.095892 2.337311 3.679736 0.988120 1.570003 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:-1.7736,.3519,-.2166;-2.8137,-.3093,-.8202;-1.9974,1.7176,-.0361;-1.4881,-.2602,1.048;-.5424,.2091,-1.0931;.2264,.7862,-.791;-.2084,-.7746,-1.168;4.4656,.6401,-.9447;-2.6285,-3.2401,.0293;.2526,-2.1822,-1.1189;1.0959,-2.2478,-.6299;1.4302,1.6182,-.0971;1.4087,1.1903,.7982;-.4231,-2.6656,-.5944;1.0798,2.5301,.0017;3.6022,.2186,-.9645;2.9393,.9127,-.7647;-1.8084,-3.0225,.4846;-1.9571,-2.1401,.8593;-.1558,3.7887,.2207;-.3217,4.6069,-.2557;-.9699,3.2621,.1661;1.2015,-.0076,2.0066;1.6524,-.7995,1.6651;.2538,-.2038,1.9743;2.5984,-1.8904,.3772;3.2086,-2.5996,.6013;3.1141,-1.2048,-.1131; 0.5850873 0.5201316 0.3390247 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= 3.22D-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= 677 677 677 677 677 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.518009794367 -936.559293945128 -0.041284150761 -936.559507543773 -0.000213598645 -936.559797932808 -0.000290389035 -936.559816951780 -0.000019018972 -936.559818198757 -0.000001246977 -936.559818291201 -0.000000092444 -936.559818304899 -0.000000013698 -936.559818305084 -0.000000000185 -936.559818305181 -0.000000000097 -936.559818305 10 9.335087825802e+02 -4.113904349746e+03 1.297498313201e+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. PT4487.800S Fri May 5 12:09:54 2023 -24.65651 -24.65438 -24.64145 -19.17245 -19.15832 -19.14901 -19.14782 -19.14526 -19.14297 -19.13689 -19.13392 -6.86410 -1.20777 -1.16789 -1.16062 -1.07318 -1.05076 -1.04268 -1.03556 -1.03315 -1.02909 -1.01884 -1.01518 -0.59481 -0.59157 -0.58052 -0.57004 -0.56060 -0.55554 -0.55114 -0.54886 -0.54825 -0.53005 -0.50932 -0.50031 -0.45892 -0.45017 -0.43951 -0.43490 -0.42174 -0.41889 -0.41315 -0.40949 -0.40166 -0.39854 -0.38796 -0.38636 -0.37829 -0.37542 -0.35820 -0.35248 -0.34463 -0.34160 -0.33925 -0.33250 -0.33026 -0.01701 0.00386 0.00860 0.02947 0.04030 0.05110 0.05833 0.08016 0.08863 0.09694 0.10002 0.10256 0.11660 0.12022 0.12886 0.13223 0.14028 0.14590 0.15149 0.15395 0.15730 0.16419 0.17613 0.17953 0.18389 0.19072 0.19442 0.19850 0.20520 0.20920 0.21287 0.22202 0.22699 0.22842 0.23627 0.24100 0.24418 0.25087 0.25388 0.25932 0.26296 0.26459 0.26824 0.27562 0.27725 0.28687 0.29022 0.29393 0.29661 0.30218 0.31319 0.32461 0.33221 0.34414 0.34559 0.36367 0.36989 0.38122 0.38541 0.39918 0.40317 0.41345 0.42791 0.43286 0.44910 0.45876 0.46401 0.47106 0.47617 0.47950 0.49606 0.49951 0.50779 0.51442 0.52208 0.52626 0.53039 0.53811 0.55159 0.55332 0.55642 0.56067 0.57557 0.58138 0.58552 0.60178 0.61462 0.62000 0.63665 0.64410 0.65183 0.66451 0.67050 0.68181 0.68604 0.69266 0.70459 0.71304 0.72498 0.74333 0.74762 0.75670 0.77439 0.78667 0.78969 0.80490 0.81276 0.81633 0.81920 0.82794 0.83007 0.83318 0.84954 0.85077 0.86727 0.87949 0.89009 0.89364 0.90191 0.91146 0.92425 0.92857 0.93138 0.93964 0.95051 0.95659 0.95900 0.97766 0.98692 1.00268 1.00831 1.00922 1.01455 1.02305 1.03177 1.04034 1.04841 1.05175 1.06011 1.06932 1.08166 1.08842 1.09589 1.09958 1.10879 1.11339 1.12428 1.13070 1.13813 1.14759 1.15372 1.16309 1.16952 1.17989 1.18651 1.20083 1.20772 1.21036 1.22183 1.22648 1.23889 1.24623 1.25396 1.26298 1.26651 1.27911 1.28424 1.29368 1.29910 1.30824 1.31999 1.32744 1.33465 1.34379 1.35154 1.35530 1.36926 1.37889 1.38428 1.38962 1.40338 1.40669 1.42080 1.43003 1.43331 1.44119 1.45442 1.46281 1.47430 1.48842 1.49202 1.50262 1.50835 1.52375 1.53301 1.53974 1.54284 1.56569 1.57113 1.58099 1.58503 1.60379 1.60620 1.61678 1.63738 1.64320 1.64979 1.67838 1.68770 1.69708 1.71334 1.72903 1.75456 1.77173 1.78348 1.79010 1.80025 1.81268 1.83762 1.84897 1.86168 1.88125 1.89847 1.93350 1.97775 2.01071 2.02587 2.03917 2.05180 2.07649 2.10532 2.11609 2.12403 2.13574 2.16387 2.19272 2.20678 2.22123 2.23410 2.25297 2.29207 2.32444 2.32927 2.36918 2.42802 2.52366 2.56927 2.59748 2.65833 2.68002 2.69393 2.70186 2.70978 2.74654 2.75646 2.75838 2.79453 2.80512 2.81362 2.82079 2.83489 2.85819 2.88006 2.93180 2.99267 3.01369 3.05632 3.07137 3.10749 3.12620 3.14479 3.15181 3.17205 3.18793 3.22431 3.22690 3.24057 3.26241 3.27857 3.28278 3.30626 3.32990 3.34076 3.35413 3.36688 3.37749 3.37954 3.38710 3.40960 3.41192 3.41970 3.42998 3.43253 3.44514 3.45024 3.46219 3.47274 3.48301 3.49171 3.49513 3.50904 3.52223 3.53003 3.54322 3.55616 3.57405 3.61066 3.65398 3.67168 3.69127 3.71064 3.73008 3.79478 3.80277 3.82620 3.83003 3.89786 3.91654 3.97877 3.98614 4.00821 4.02977 4.06711 4.08589 4.09620 4.12233 4.13299 4.15865 4.16811 4.18159 4.20276 4.24437 4.26500 4.26932 4.29581 4.31439 4.33401 4.34471 4.35276 4.37764 4.40516 4.41429 4.44210 4.59577 4.60871 4.61816 4.62884 4.64705 4.67075 4.67967 4.68800 4.69293 4.69490 4.70498 4.71494 4.72389 4.75562 4.76642 4.78279 4.80122 4.80674 4.80806 4.82369 4.82676 4.84034 4.86368 4.87499 4.88361 4.91028 4.94923 4.96501 4.98298 4.98671 5.04286 5.04892 5.06151 5.06639 5.07223 5.09738 5.09935 5.11019 5.12077 5.14019 5.15751 5.17100 5.17745 5.18637 5.21056 5.21551 5.23110 5.23733 5.25303 5.26429 5.26953 5.27717 5.28957 5.29282 5.30194 5.32326 5.32889 5.33616 5.35285 5.37062 5.37528 5.38752 5.39327 5.40646 5.41630 5.42359 5.43259 5.44621 5.45026 5.45659 5.47514 5.48610 5.49952 5.51635 5.53769 5.56407 5.56861 5.57988 5.59048 5.59956 5.62003 5.63795 5.65278 5.66477 5.66742 5.68700 5.71287 5.74050 5.74071 5.76017 5.76661 5.77245 5.79608 5.81177 5.82594 5.82888 5.84095 5.89739 5.93540 6.09972 6.41463 6.47066 6.50004 6.54214 6.55836 6.62733 6.64108 6.64678 6.65657 6.66773 6.68885 6.72911 6.73798 6.75116 6.75997 6.77841 6.86690 6.89362 6.91459 6.91869 6.94004 6.94626 6.96430 6.97798 6.99655 6.99862 7.01134 7.01518 7.02071 7.03026 7.04077 7.05943 7.08566 7.12535 7.12850 7.15853 7.19870 7.23954 7.34029 7.37077 7.43707 7.44798 7.48444 7.64336 8.01908 8.04567 14.33251 14.33655 14.34167 14.36397 14.37116 14.37956 14.39476 14.39730 14.40100 14.40771 14.41429 14.42028 14.42872 14.43409 14.44197 14.44803 14.45069 14.45773 14.45871 14.47570 14.49277 14.50620 14.52635 14.58521 14.64883 14.65103 14.65735 14.66057 14.68692 14.70288 14.71919 14.78819 14.94196 15.02190 15.02817 15.03694 15.05445 15.07023 15.07231 15.07882 16.02053 19.33804 19.35171 19.36882 19.37434 19.37858 19.39712 19.41618 19.42902 19.45846 19.48121 19.51432 19.56251 19.59507 19.63195 19.66091 49.98235 49.98952 49.99344 49.99731 50.04405 50.05046 50.06966 50.10726 66.99749 67.06837 67.08687 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 1.153369 -0.350701 -0.415374 -0.476536 -1.032236 0.540793 0.610935 0.237847 0.235087 -0.775672 0.378957 -0.843125 0.425161 0.403181 0.407698 -0.642812 0.388146 -0.567692 0.311453 -0.626465 0.239338 0.383303 -0.578413 0.308943 0.274665 -0.674752 0.263770 0.421135 -0.00000 4.3178 0.2816 -0.2908 4.3367 -60.8644 -58.7957 -84.1994 -0.2696 -1.2235 -6.6734 7.0888 9.1574 -16.2462 -0.2696 -1.2235 -6.6734 88.7624 52.5021 -1.5115 -0.0644 -28.1448 2.7161 -9.6278 3.5736 -19.0535 -13.8750 -1297.2192 -1216.8646 -484.5939 47.3316 -44.2913 -72.8374 -77.1415 -10.5543 -18.2021 -394.7670 -388.4622 -364.3015 -29.2455 41.7650 -5.1942 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ16 LAMSABHI 05-May-2023 0 Single Point 8h2O-BF3/ CONF39 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5598183 RMSD=3.304e-09 Dipole=0.840106,1.4234122,0.4233592 Quadrupole=4.9990807,5.8157733,-10.814854,-1.5542463,6.6546272,0.9529817 PG=C01 [X(B1F3H16O8)] 0 -0.4695168641 -1.6906429657 -0.0662966172 0 -1.5881475298 -2.3881758399 0.3152107845 0 0.6651867483 -2.4855746495 -0.2347536753 0 -0.7419701843 -0.9775142852 -1.2797411245 0 -0.1495933002 -0.6716625847 1.0124749087 0 0.7393282028 -0.2172877199 0.8753126877 0 -0.8837994576 0.0604832876 1.1108671948 0 2.4753399619 3.5471261044 1.7869570524 0 -4.0128767485 -0.7625729562 -0.5922097057 0 -1.9241261153 1.1158135303 1.0950729265 0 -1.5518710082 1.9564741219 0.7644424751 0 2.0927468943 0.5587432684 0.4408822479 0 1.8053738893 0.8648909519 -0.4585140004 0 -2.5938619354 0.8197750446 0.4400165803 0 2.7586293204 -0.1514550094 0.3134261102 0 1.7149661516 2.9793717618 1.6352673557 0 2.0600162894 2.1091237917 1.3441249737 0 -3.4031177958 -0.0766111353 -0.8837053532 0 -2.6423491671 -0.5565738913 -1.2469141998 0 3.3530260273 -1.7797163821 -0.0796079764 0 3.9518718152 -2.3683137949 0.3882191326 0 2.5171977145 -2.2610802943 -0.1920796886 0 0.7871037231 1.4055063976 -1.726901635 0 0.244725286 2.1139520637 -1.3384136966 0 0.187945508 0.6589713074 -1.8734201385 0 -0.4515553107 3.2569608411 0.0589236355 0 -0.7850419229 4.1491118648 -0.0766975746 0 0.3306697619 3.3250279077 0.6588173467