Gaussian 16 GINC-DEPAZ22 LAMSABHI Optimization 6Agua-BF3 CONF21 gas EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 22 22 46 46 292 (5D, 7F) 6-311+G(d,p) 60 60 C1[X(BF3H12O6)] C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 163.80260959999998 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.3175,.369,.2591;2.4405,-.2554,.7277;.3378,.4487,1.2881;1.5528,1.6538,-.211;.7691,-.4453,-.8841;.752,-1.4294,-.6954;-.1836,-.1212,-1.2824;-.2374,3.2537,-2.3587;-2.4668,-.9674,.9138;-.446,-.9673,1.8634;-1.3853,.353,-1.698;-2.0545,.1321,-1.0105;.621,-2.9356,-.0992;1.4744,-3.1598,.2807;-1.2808,1.3314,-1.7112;.02,-2.8005,.6535;-2.9878,-.3413,.3882;-3.1202,.4181,.9591;-.6198,2.9481,-1.5336;.1369,2.7464,-.9664;-.9828,-1.7802,1.9167;-1.0412,-2.0175,2.8443; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212248/Gau-29149.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212248/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF21/ #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 6Agua-BF3 CONF21 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 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 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (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 1 1 1 1 3 5 5 6 7 8 9 10 11 11 12 13 13 15 17 19 21 2 3 4 5 10 6 7 13 11 19 17 21 12 15 17 14 16 19 18 20 22 1.3676 1.423 1.3883 1.5069 1.7177 1.0022 1.0822 1.6252 1.3571 0.9594 0.9694 0.9757 0.9845 0.984 1.7469 0.9606 0.9727 1.7557 0.9592 0.9669 0.9592 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 6 3 7 7 12 6 6 14 11 9 9 12 8 8 15 10 1 1 1 1 1 1 3 5 5 5 10 11 11 11 13 13 13 15 17 17 17 19 19 19 21 3 4 5 4 5 5 10 6 7 7 21 12 15 15 14 16 16 19 12 18 18 15 20 20 22 110.0707 113.5387 108.1825 108.0449 109.164 107.7486 120.6756 113.1997 115.9647 110.3899 162.9915 108.0402 104.9229 107.7392 106.8462 101.827 105.9866 162.5915 108.7873 105.2348 109.6213 110.8743 105.0127 99.3186 106.9985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A26 A27 A28 A29 A30 A31 5 5 11 5 5 11 6 7 12 6 7 12 13 11 17 13 11 17 2 9 2 2 9 2 -1 -1 -1 -2 -2 -2 174.8788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.0625 169.5027 169.3133 175.6541 181.1451 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 2 4 5 2 2 3 3 4 4 1 1 1 6 6 1 1 7 7 3 7 7 15 15 7 12 11 11 20 1 1 1 1 1 1 1 1 1 3 5 5 5 5 5 5 5 5 10 11 11 11 11 11 11 15 15 15 3 3 3 5 5 5 5 5 5 10 11 11 11 11 13 13 13 13 21 17 17 17 17 15 15 19 19 19 10 10 10 6 7 6 7 6 7 21 12 15 12 15 14 16 14 16 22 9 18 9 18 19 19 8 20 8 -68.8476 166.6655 49.7522 44.5968 173.6711 -75.1754 53.8989 167.7236 -63.2022 -62.475 -71.5008 42.2591 57.8931 171.653 -49.8946 59.4881 -177.4419 -68.0592 -170.5905 -13.3879 99.366 -123.7274 -10.9735 -4.146 110.7989 96.2752 -13.8157 110.091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 302 A 292 A 456 302 688.2329412063 22 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= 292 RedAO= T EigKep= 1.85D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Berny optimization. local minimum Step number 37 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00066 0.00237 0.00320 0.00548 0.00698 0.01157 0.01306 0.02077 0.02204 0.02498 0.02719 0.03100 0.03416 0.03692 0.04640 0.05038 0.05640 0.06232 0.06744 0.07114 0.07473 0.08036 0.08957 0.09443 0.09632 0.11039 0.11725 0.12743 0.13627 0.14757 0.15674 0.16084 0.16338 0.17441 0.18098 0.18739 0.19619 0.22090 0.24006 0.27961 0.29405 0.34630 0.41444 0.47033 0.47653 0.50796 0.50832 0.51749 0.52605 0.53117 0.53674 0.54688 0.55459 0.55644 0.56040 0.59838 1.09542 2.24331 4.12349 -3.95227625e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.59409 2.70697 2.63518 2.86845 3.21009 1.88723 1.99123 3.11884 2.72271 1.81742 1.84160 1.85436 1.85245 1.85422 3.38065 1.81960 1.84418 3.38355 1.81613 1.83682 1.81870 1.92825 1.99761 1.88317 1.89335 1.88402 1.87363 2.20706 1.95176 1.99875 1.91954 2.84906 1.90783 1.85209 1.88560 1.97015 1.82354 1.86066 2.79709 1.96856 1.86654 2.18145 2.13994 1.85113 1.76803 1.86512 3.07352 3.10795 2.92050 2.94751 3.07343 3.26126 -1.25351 2.82687 0.80183 0.83929 3.03780 -1.24484 0.95367 3.00046 -1.08422 -0.72893 -1.47979 0.53351 0.71476 2.72806 -1.00227 0.97836 3.11290 -1.18966 3.03696 0.33495 2.64854 -1.62985 0.68374 0.01055 2.05495 1.97318 -0.07875 2.05193 -0.00003 -0.00003 -0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00002 -0.00001 -0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00002 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00001 -0.00002 0.00006 -0.00014 0.00002 -0.00002 -0.00015 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00012 -0.00000 0.00002 0.00001 -0.00000 0.00001 -0.00000 -0.00003 0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00013 0.00009 0.00002 -0.00008 -0.00002 -0.00001 -0.00006 -0.00001 0.00002 -0.00021 0.00002 -0.00000 -0.00001 -0.00004 -0.00019 -0.00031 0.00000 -0.00004 -0.00001 0.00006 -0.00000 -0.00006 0.00000 0.00004 -0.00005 0.00009 0.00009 0.00011 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00063 0.00001 -0.00003 0.00009 0.00006 0.00002 -0.00006 -0.00003 -0.00011 0.00048 0.00004 -0.00032 0.00015 -0.00021 0.00107 0.00102 -0.00139 -0.00119 -0.00020 -0.00002 -0.00005 -0.00000 0.00004 -0.00011 0.00001 -0.00008 -0.00004 0.00012 -0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00004 -0.00001 -0.00001 0.00007 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00003 0.00002 -0.00003 0.00007 -0.00003 -0.00005 0.00005 -0.00006 -0.00012 0.00006 0.00002 0.00007 -0.00005 -0.00000 -0.00003 0.00013 -0.00006 -0.00001 0.00010 0.00005 -0.00006 -0.00001 0.00012 -0.00013 0.00003 0.00020 0.00006 -0.00020 0.00006 0.00005 0.00007 0.00019 0.00020 0.00020 0.00021 0.00017 0.00018 -0.00026 -0.00005 -0.00005 -0.00013 -0.00013 -0.00030 -0.00025 -0.00033 -0.00028 0.00000 0.00001 0.00003 0.00001 0.00004 0.00005 -0.00004 0.00011 0.00004 0.00007 -0.00005 -0.00004 -0.00002 0.00010 -0.00026 0.00003 -0.00009 -0.00019 0.00012 -0.00001 -0.00000 0.00002 -0.00003 -0.00001 0.00016 -0.00002 0.00001 0.00008 0.00000 -0.00001 -0.00001 -0.00004 0.00001 0.00002 0.00004 0.00004 -0.00007 -0.00006 0.00006 -0.00002 -0.00002 -0.00008 -0.00013 0.00000 0.00002 0.00008 -0.00026 0.00002 -0.00003 0.00012 -0.00010 -0.00020 -0.00021 0.00005 -0.00010 -0.00001 0.00018 -0.00013 -0.00004 0.00021 0.00010 -0.00025 0.00015 0.00014 0.00018 0.00018 0.00018 0.00020 0.00020 0.00016 0.00017 -0.00089 -0.00004 -0.00008 -0.00003 -0.00007 -0.00028 -0.00031 -0.00036 -0.00039 0.00048 0.00005 -0.00028 0.00016 -0.00017 0.00112 0.00098 -0.00127 -0.00115 -0.00013 2.59405 2.70693 2.63515 2.86855 3.20984 1.88726 1.99114 3.11865 2.72283 1.81740 1.84160 1.85438 1.85242 1.85422 3.38080 1.81959 1.84419 3.38363 1.81614 1.83681 1.81869 1.92820 1.99762 1.88320 1.89340 1.88406 1.87357 2.20700 1.95182 1.99872 1.91952 2.84899 1.90770 1.85209 1.88562 1.97024 1.82329 1.86068 2.79707 1.96869 1.86644 2.18125 2.13973 1.85118 1.76793 1.86510 3.07370 3.10782 2.92046 2.94772 3.07353 3.26101 -1.25336 2.82701 0.80201 0.83947 3.03798 -1.24464 0.95387 3.00062 -1.08405 -0.72982 -1.47983 0.53343 0.71473 2.72799 -1.00255 0.97805 3.11254 -1.19005 3.03744 0.33500 2.64826 -1.62969 0.68357 0.01166 2.05593 1.97190 -0.07990 2.05180 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000010 0.001428 0.000402 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.976140e-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 1 1 1 1 3 5 5 6 7 8 9 10 11 11 12 13 13 15 17 19 21 2 3 4 5 10 6 7 13 11 19 17 21 12 15 17 14 16 19 18 20 22 1.3727 1.4325 1.3945 1.5179 1.6987 0.9987 1.0537 1.6504 1.4408 0.9617 0.9745 0.9813 0.9803 0.9812 1.789 0.9629 0.9759 1.7905 0.9611 0.972 0.9624 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 6 3 7 7 12 6 6 14 11 9 9 12 8 8 15 10 1 1 1 1 1 1 3 5 5 5 10 11 11 11 13 13 13 15 17 17 17 19 19 19 21 3 4 5 4 5 5 10 6 7 7 21 12 15 15 14 16 16 19 12 18 18 15 20 20 22 110.4803 114.4547 107.8979 108.4812 107.9465 107.3513 126.4554 111.8278 114.5198 109.9814 163.2394 109.3104 106.1169 108.0372 112.8813 104.4813 106.6081 160.2616 112.7903 106.945 124.9879 122.6093 106.0618 101.3005 106.8633 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A26 A27 A28 A29 A30 5 5 11 5 5 6 7 12 6 7 13 11 17 13 11 2 9 2 2 9 -1 -1 -1 -2 -2 176.0995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.0723 167.3321 168.8799 176.0946 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 2 4 5 2 2 3 3 4 4 1 1 1 6 6 1 1 7 7 3 7 7 15 15 7 12 11 11 1 1 1 1 1 1 1 1 1 3 5 5 5 5 5 5 5 5 10 11 11 11 11 11 11 15 15 3 3 3 5 5 5 5 5 5 10 11 11 11 11 13 13 13 13 21 17 17 17 17 15 15 19 19 10 10 10 6 7 6 7 6 7 21 12 15 12 15 14 16 14 16 22 9 18 9 18 19 19 8 20 -71.8208 161.9677 45.9416 48.0877 174.053 -71.3242 54.6411 171.9136 -62.121 -41.7647 -84.7855 30.5678 40.953 156.3063 -57.4256 56.0559 178.3558 -68.1628 174.0049 19.1911 151.7504 -93.3836 39.1757 0.6042 117.7399 113.0547 -4.5122 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0225126845 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.3175,.369,.2591;2.4405,-.2554,.7277;.3378,.4487,1.2881;1.5528,1.6538,-.2111;.7691,-.4453,-.8841;.752,-1.4294,-.6954;-.1836,-.1212,-1.2824;-.2374,3.2537,-2.3587;-2.4668,-.9674,.9138;-.446,-.9673,1.8634;-1.3853,.3531,-1.698;-2.0545,.1321,-1.0105;.621,-2.9356,-.0992;1.4744,-3.1598,.2807;-1.2808,1.3314,-1.7112;.02,-2.8005,.6535;-2.9878,-.3413,.3882;-3.1202,.4181,.9592;-.6198,2.9481,-1.5336;.1369,2.7464,-.9664;-.9828,-1.7802,1.9167;-1.0411,-2.0175,2.8443; 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0.000000 1.372736 0.000000 1.432467 2.304863 0.000000 1.394477 2.326772 2.294110 0.000000 1.517918 2.338635 2.386630 2.347587 0.000000 2.104454 2.507834 2.709122 3.223051 0.998680 0.000000 2.177604 3.281351 2.647229 2.668223 1.053715 1.681329 0.000000 4.296027 5.540776 4.487690 3.294592 4.432338 5.371414 3.846977 0.000000 4.251835 5.115812 3.382003 5.142243 3.824137 3.587831 3.371815 5.850405 0.000000 2.798095 3.311046 1.698708 3.920358 3.110227 2.899640 3.257582 5.765017 2.280502 0.000000 3.373742 4.618410 3.448617 3.546910 2.492895 2.995593 1.440795 3.380009 3.194168 3.872264 0.000000 3.745034 4.955376 3.466852 4.130543 2.955590 3.225669 1.992721 4.001587 2.345366 3.487511 0.980276 0.000000 3.405528 3.388930 3.587965 4.706582 2.637245 1.650422 3.139502 6.895143 3.555646 2.973539 4.183658 4.088884 0.000000 3.680817 3.285816 3.975624 5.008378 3.152292 2.210628 3.854729 7.520022 4.390239 3.441687 5.026885 4.995243 0.962892 0.000000 3.406650 4.749156 3.423410 3.233321 2.905223 3.605557 1.955394 2.446796 3.690494 4.146627 0.981213 1.587252 4.921144 5.708215 0.000000 3.474642 3.568875 3.255642 4.817435 2.971811 2.117025 3.337611 6.905293 2.887546 2.239583 4.219553 3.932421 0.975898 1.554576 4.897702 0.000000 4.616348 5.630509 3.887418 5.325633 4.007700 3.900426 3.323615 5.513208 0.974533 3.101599 2.749769 1.788961 4.083663 4.992730 3.262321 3.581003 0.000000 5.385268 6.428242 4.509890 6.008723 4.901500 4.837869 4.184606 5.864548 1.555405 3.677370 3.444604 2.468949 4.976983 5.863360 3.792989 4.394278 0.961056 0.000000 3.594286 4.904579 3.614588 2.796514 3.769864 4.662018 3.164004 0.961736 4.942213 4.824116 2.734216 3.252736 6.115902 6.760191 1.790499 6.050305 4.671015 5.045013 0.000000 2.832154 4.069670 3.026719 1.872820 3.278856 4.213148 2.930955 1.544991 5.010174 4.461571 2.970665 3.542792 5.712657 6.252021 2.198350 5.685684 4.911885 5.394738 0.972002 0.000000 3.619061 4.044506 2.653438 4.800303 3.625512 3.193844 3.699205 6.485002 1.880901 0.981285 4.193217 3.645760 2.802694 3.324571 4.623039 1.889893 2.828238 3.368671 5.538855 5.274350 0.000000 4.301584 4.573279 3.212560 5.466372 4.502085 4.063666 4.628479 7.200263 2.536203 1.561117 5.100020 4.512190 3.510599 3.863974 5.464155 2.553518 3.507314 3.859043 6.243660 5.960960 0.962416 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.6936,-1.3032,-.1502;-.2559,-2.6042,-.1459;-.128,-.5876,-1.2547;-2.0801,-1.1607,-.1946;-.2117,-.6447,1.1298;.7576,-.8195,1.2951;-.4066,.3891,1.1899;-3.8395,1.6202,-.0343;1.9731,1.9787,-.5932;1.4892,-.0928,-1.415;-.6858,1.8024,1.168;.0398,2.269,.7025;2.3944,-1.0272,1.2588;2.6538,-1.9542,1.2353;-1.505,1.91,.6388;2.671,-.6385,.4074;1.5612,2.7249,-.1208;1.6776,3.5037,-.6718;-2.9395,1.496,-.3496;-2.8235,.5375,-.4614;2.3868,.2585,-1.2316;2.9131,.1066,-2.0229; 0.8726377 0.7720932 0.5277104 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 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= 292 RedAO= T EigKep= 1.94D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 8.53234901e-01 6.84838391e-01 -6.14302457e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 0.001370155 0.000709911 -0.003182833 0.005865211 -0.005112402 0.002686629 -0.006411053 -0.001916779 0.004091747 -0.000788880 0.006734764 -0.004113502 -0.001338402 -0.002602413 -0.001687052 0.000638590 0.003009144 -0.000288679 0.003170690 -0.000645557 0.002043647 0.001074175 0.002688322 -0.002851648 0.001673696 -0.002664923 0.003016828 0.002435474 0.003670584 0.000851438 -0.002297959 0.000464303 -0.001935792 -0.000952945 0.000260829 -0.000501449 -0.000815352 0.000311802 -0.002474991 0.002742583 -0.001834495 0.001196798 -0.001235203 0.000648911 -0.000087909 -0.001712517 -0.000349840 0.002965792 -0.000614426 -0.000764493 -0.003869731 -0.001306338 0.002708683 0.002579247 -0.003697895 -0.001709596 -0.000051326 0.004731233 -0.000844157 0.003158611 -0.002020961 -0.001819950 -0.004612746 -0.000509877 -0.000942652 0.003066920 0.006734764 0.002639885 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.550377253473 -783.550377620574 -0.000000367101 -783.550377621878 -0.000000001305 -783.550377625120 -0.000000003241 -783.550377625452 -0.000000000333 -783.550377625439 0.000000000013 -783.550377625 6 7.811796957359e+02 -3.228238570772e+03 9.791696809407e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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) PT25664.800S Fri Sep 30 02:00:42 2022 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 B F F F O H H H H H O H O H H H O H O H O H 0.883184 -0.333426 -0.375729 -0.374237 -0.895688 0.508219 0.548724 0.267584 0.344062 0.274583 -0.758290 0.438625 -0.612381 0.275021 0.398414 0.350693 -0.585492 0.249120 -0.573706 0.301659 -0.638172 0.307233 -0.00000 -24.65464 -24.65000 -24.63979 -19.17306 -19.17021 -19.15937 -19.14639 -19.14133 -19.13339 -6.86962 -1.20727 -1.16533 -1.16119 -1.07252 -1.06267 -1.04592 -1.03669 -1.03236 -1.01657 -0.60086 -0.59143 -0.58568 -0.57093 -0.56336 -0.55890 -0.54722 -0.53115 -0.50924 -0.49904 -0.45552 -0.44651 -0.43139 -0.42450 -0.42224 -0.41407 -0.40741 -0.39981 -0.39314 -0.38033 -0.37476 -0.37307 -0.36709 -0.35134 -0.34203 -0.33617 -0.33083 -0.02375 0.00728 0.01621 0.02935 0.05088 0.06246 0.07727 0.08491 0.09788 0.10947 0.11207 0.11952 0.13282 0.13595 0.14579 0.14875 0.16118 0.16247 0.16886 0.17330 0.19070 0.19591 0.19934 0.20507 0.21235 0.21895 0.22441 0.23628 0.24903 0.25338 0.25503 0.26703 0.26915 0.27425 0.27980 0.28647 0.29232 0.29997 0.30446 0.30809 0.31358 0.32686 0.33398 0.34139 0.35255 0.36087 0.38377 0.38511 0.39135 0.40910 0.42777 0.43091 0.46018 0.47729 0.48573 0.48897 0.49563 0.50706 0.51778 0.52196 0.54068 0.55246 0.55723 0.55981 0.58412 0.59897 0.60791 0.63227 0.64566 0.66323 0.68282 0.76499 0.90771 0.92123 0.93797 0.96008 0.96834 0.98029 0.98730 0.99943 1.00517 1.01973 1.02244 1.03535 1.04476 1.05455 1.06192 1.07553 1.09152 1.10071 1.13213 1.16514 1.22420 1.24461 1.24552 1.25078 1.27469 1.27868 1.29300 1.30324 1.32061 1.32543 1.33479 1.34429 1.35856 1.36380 1.38446 1.38969 1.39718 1.40526 1.42410 1.42948 1.44394 1.45137 1.46974 1.49535 1.50057 1.53341 1.54567 1.56358 1.57018 1.58022 1.60614 1.61525 1.64122 1.66637 1.69795 1.70880 1.71337 1.74962 1.77629 1.81754 1.86617 1.95454 1.97720 1.98594 2.00471 2.00979 2.03278 2.05816 2.08584 2.19755 2.21308 2.22750 2.23829 2.26999 2.28799 2.29569 2.32814 2.37397 2.40817 2.44334 2.45386 2.49695 2.50286 2.58775 2.62455 2.64739 2.66954 2.69527 2.73310 2.76963 2.80741 2.87246 3.04651 3.07649 3.09062 3.10227 3.10860 3.11893 3.14151 3.14707 3.17811 3.21517 3.24068 3.25839 3.27741 3.29504 3.30517 3.31523 3.31865 3.43354 3.63259 3.67034 3.68460 3.69567 3.71500 3.77119 3.77973 3.80236 3.80726 3.81913 3.83593 3.84172 3.86220 3.87806 3.88300 3.89644 3.90699 3.91282 3.92993 3.96869 3.98490 4.08136 4.24956 4.26071 4.38877 4.64000 4.66001 4.94900 4.96829 4.97416 5.00003 5.00556 5.08438 5.31564 5.35040 5.36655 5.37927 5.43085 5.49778 5.61379 5.62394 5.63730 5.65924 5.68032 5.79018 6.31468 6.32343 6.36081 6.39311 6.43361 6.45873 6.49028 6.63753 6.65679 14.54765 49.84787 49.86029 49.87049 49.88145 49.91083 49.95724 66.83045 66.84438 66.85189 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 B F F F O H H H H H O H O H H H O H O H O H 0.874038 -0.328181 -0.382421 -0.352012 -0.846211 0.495746 0.536710 0.275375 0.360534 0.269992 -0.723939 0.416918 -0.618120 0.278212 0.384870 0.341537 -0.657906 0.285960 -0.599004 0.301718 -0.627232 0.313416 -0.00000 1.24456889e+00 8.31705451e-01 -9.20748221e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1634 2.1140 -2.3403 4.4669 -43.9717 -60.7803 -61.9359 -7.1802 -10.0322 -6.6653 11.5909 -5.2176 -6.3733 -7.1802 -10.0322 -6.6653 -21.8967 33.6836 -23.2767 25.4667 3.3664 -20.2529 17.5420 -7.7910 -9.9918 -15.9944 -855.2325 -871.5736 -336.9228 -118.9651 -95.1530 11.5530 -73.7936 -46.8105 -11.2090 -295.2925 -226.2956 -219.0194 -12.4298 -18.5051 9.9125 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.5503776 5.619E-9 1.298E-5 -4.8390117,2.4629566,2.3760551,-3.6619817,-5.8971671,-9.9406629 C01 [X(B1F3H12O6)] -1.2186467 -0.4597645 1.1798219 0.000003995 0.000010865 0.000039314 -0.000020399 0.000015441 -0.000005131 0.000011690 -0.000018512 -0.000018568 -0.000000040 -0.000012688 0.000004235 -0.000030649 -0.000001194 -0.000030921 -0.000001961 0.000004725 0.000011916 0.000029230 -0.000006065 0.000012253 -0.000009554 -0.000013687 0.000009688 -0.000015973 0.000003547 0.000005515 0.000007472 0.000007666 0.000001759 -0.000014565 0.000022537 0.000001926 0.000014938 -0.000006280 -0.000013095 0.000012134 -0.000014823 0.000003438 -0.000011367 0.000005150 -0.000003284 -0.000003592 -0.000011311 0.000004781 0.000007215 0.000000500 -0.000006141 0.000015766 -0.000001120 -0.000007580 0.000004268 -0.000003582 0.000005687 0.000023801 0.000019630 -0.000008383 -0.000018570 -0.000001407 -0.000002422 -0.000007084 0.000002225 0.000003741 0.000003245 -0.000001617 -0.000008727 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.5002,.3253,.0643;2.6151,-.3506,.4938;.5769,.5067,1.1444;1.7638,1.5705,-.5056;.8199,-.5225,-.9952;.7166,-1.4714,-.7014;-.106,-.146,-1.3286;-.3683,3.6463,-1.9197;-2.437,-1.0149,.9475;-.376,-.6976,1.8706;-1.3753,.4274,-1.6973;-2.0634,.1227,-1.0692;.437,-2.9099,.0578;1.2448,-3.3342,.3653;-1.2766,1.398,-1.5924;-.0729,-2.6703,.8546;-2.9971,-.7056,.2124;-3.8122,-.3761,.6008;-.5329,2.9878,-1.2383;.3406,2.7199,-.9067;-.9594,-1.4728,2.0174;-1.0218,-1.599,2.9695; Gaussian 16 GINC-DEPAZ22 LAMSABHI Optimization 6Agua-BF3 CONF21 gas EM64L-G16RevC.01 60 C1[X(BF3H12O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.5002,.3253,.0643;2.6151,-.3506,.4938;.5769,.5067,1.1444;1.7638,1.5705,-.5056;.8199,-.5225,-.9952;.7166,-1.4714,-.7014;-.106,-.146,-1.3285;-.3683,3.6463,-1.9197;-2.437,-1.0149,.9475;-.376,-.6976,1.8706;-1.3753,.4274,-1.6973;-2.0634,.1227,-1.0692;.437,-2.9099,.0578;1.2448,-3.3342,.3653;-1.2766,1.398,-1.5924;-.0729,-2.6703,.8546;-2.9971,-.7056,.2124;-3.8122,-.3761,.6008;-.5329,2.9878,-1.2383;.3406,2.7199,-.9067;-.9594,-1.4728,2.0174;-1.0218,-1.599,2.9695; Optimization 6Agua-BF3 CONF21 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 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 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF21/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 1 1 1 1 3 5 5 6 7 8 9 10 11 11 12 13 13 15 17 19 21 2 3 4 5 10 6 7 13 11 19 17 21 12 15 17 14 16 19 18 20 22 1.3727 1.4325 1.3945 1.5179 1.6987 0.9987 1.0537 1.6504 1.4408 0.9617 0.9745 0.9813 0.9803 0.9812 1.789 0.9629 0.9759 1.7905 0.9611 0.972 0.9624 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 6 3 7 7 12 6 6 14 11 9 9 12 8 8 15 10 1 1 1 1 1 1 3 5 5 5 10 11 11 11 13 13 13 15 17 17 17 19 19 19 21 3 4 5 4 5 5 10 6 7 7 21 12 15 15 14 16 16 19 12 18 18 15 20 20 22 110.4803 114.4547 107.8979 108.4812 107.9465 107.3513 126.4554 111.8278 114.5198 109.9814 163.2394 109.3104 106.1169 108.0372 112.8813 104.4813 106.6081 160.2616 112.7903 106.945 124.9879 122.6093 106.0618 101.3005 106.8633 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A26 A27 A28 A29 A30 A31 5 5 11 5 5 11 6 7 12 6 7 12 13 11 17 13 11 17 2 9 2 2 9 2 -1 -1 -1 -2 -2 -2 176.0995 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.0723 167.3321 168.8799 176.0946 186.8566 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 2 4 5 2 2 3 3 4 4 1 1 1 6 6 1 1 7 7 3 7 7 15 15 7 12 11 11 20 1 1 1 1 1 1 1 1 1 3 5 5 5 5 5 5 5 5 10 11 11 11 11 11 11 15 15 15 3 3 3 5 5 5 5 5 5 10 11 11 11 11 13 13 13 13 21 17 17 17 17 15 15 19 19 19 10 10 10 6 7 6 7 6 7 21 12 15 12 15 14 16 14 16 22 9 18 9 18 19 19 8 20 8 -71.8208 161.9677 45.9416 48.0877 174.053 -71.3242 54.6411 171.9136 -62.121 -41.7647 -84.7855 30.5678 40.953 156.3063 -57.4256 56.0559 178.3558 -68.1628 174.0049 19.1911 151.7504 -93.3836 39.1757 0.6042 117.7399 113.0547 -4.5122 117.5669 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00036 0.00053 0.00067 0.00176 0.00233 0.00301 0.00496 0.00671 0.00854 0.00942 0.01166 0.01277 0.01487 0.01518 0.01846 0.01956 0.02147 0.02253 0.02417 0.02483 0.02927 0.03081 0.03288 0.03514 0.04166 0.05321 0.05656 0.05919 0.06724 0.07404 0.08681 0.08923 0.09985 0.11153 0.11671 0.12118 0.13545 0.13903 0.16648 0.19553 0.22319 0.24145 0.27120 0.30105 0.30700 0.40712 0.43409 0.46218 0.46899 0.47182 0.48231 0.49266 0.49421 0.53750 0.54021 0.54142 0.54387 0.81811 1.10337 1.52400 Angle between quadratic step and forces= 80.26 degrees. 1 2 0.00085665 0.00000096 0.00000056 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.59409 2.70697 2.63518 2.86845 3.21009 1.88723 1.99123 3.11884 2.72271 1.81742 1.84160 1.85436 1.85245 1.85422 3.38065 1.81960 1.84418 3.38355 1.81613 1.83682 1.81870 1.92825 1.99761 1.88317 1.89335 1.88402 1.87363 2.20706 1.95176 1.99875 1.91954 2.84906 1.90783 1.85209 1.88560 1.97015 1.82354 1.86066 2.79709 1.96856 1.86654 2.18145 2.13994 1.85113 1.76803 1.86512 3.07352 3.10795 2.92050 2.94751 3.07343 3.26126 -1.25351 2.82687 0.80183 0.83929 3.03780 -1.24484 0.95367 3.00046 -1.08422 -0.72893 -1.47979 0.53351 0.71476 2.72806 -1.00227 0.97836 3.11290 -1.18966 3.03696 0.33495 2.64854 -1.62985 0.68374 0.01055 2.05495 1.97318 -0.07875 2.05193 -0.00003 -0.00003 -0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00002 -0.00001 -0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00002 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 -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 -0.00008 -0.00017 -0.00007 0.00023 -0.00030 0.00002 -0.00031 -0.00002 0.00072 -0.00003 -0.00002 0.00000 -0.00006 -0.00004 0.00027 -0.00002 -0.00001 0.00034 -0.00000 -0.00005 -0.00002 0.00002 0.00001 -0.00003 0.00011 -0.00003 -0.00008 0.00023 -0.00009 -0.00022 0.00005 -0.00049 -0.00052 0.00014 0.00003 0.00006 -0.00015 -0.00002 0.00003 0.00097 -0.00007 0.00015 -0.00095 0.00003 -0.00033 0.00003 -0.00012 -0.00024 -0.00003 0.00051 -0.00001 -0.00029 0.00103 0.00092 0.00098 0.00040 0.00021 0.00042 0.00023 0.00035 0.00016 -0.00179 0.00004 -0.00012 -0.00031 -0.00047 -0.00056 -0.00059 -0.00042 -0.00045 0.00052 0.00028 0.00170 0.00044 0.00187 0.00285 0.00234 -0.00413 -0.00335 -0.00077 -0.00008 -0.00017 -0.00007 0.00023 -0.00030 0.00002 -0.00031 -0.00002 0.00072 -0.00003 -0.00002 0.00000 -0.00006 -0.00004 0.00027 -0.00002 -0.00001 0.00034 -0.00000 -0.00005 -0.00002 0.00002 0.00001 -0.00003 0.00011 -0.00003 -0.00008 0.00023 -0.00009 -0.00022 0.00005 -0.00049 -0.00052 0.00014 0.00003 0.00006 -0.00015 -0.00002 0.00003 0.00097 -0.00007 0.00015 -0.00095 0.00002 -0.00033 0.00003 -0.00012 -0.00024 -0.00003 0.00051 -0.00001 -0.00029 0.00103 0.00092 0.00098 0.00040 0.00021 0.00042 0.00023 0.00035 0.00016 -0.00179 0.00004 -0.00012 -0.00031 -0.00047 -0.00056 -0.00059 -0.00042 -0.00045 0.00052 0.00028 0.00170 0.00044 0.00187 0.00285 0.00234 -0.00413 -0.00335 -0.00077 2.59402 2.70680 2.63511 2.86868 3.20979 1.88725 1.99092 3.11883 2.72343 1.81739 1.84158 1.85436 1.85239 1.85418 3.38091 1.81958 1.84417 3.38389 1.81613 1.83677 1.81869 1.92826 1.99762 1.88314 1.89347 1.88399 1.87355 2.20729 1.95167 1.99853 1.91959 2.84857 1.90731 1.85223 1.88564 1.97021 1.82340 1.86065 2.79712 1.96953 1.86647 2.18160 2.13898 1.85115 1.76769 1.86515 3.07339 3.10771 2.92046 2.94802 3.07342 3.26098 -1.25248 2.82779 0.80281 0.83969 3.03801 -1.24442 0.95390 3.00080 -1.08406 -0.73072 -1.47975 0.53339 0.71445 2.72759 -1.00283 0.97777 3.11248 -1.19011 3.03748 0.33523 2.65025 -1.62941 0.68561 0.01340 2.05729 1.96905 -0.08210 2.05115 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000010 0.003821 0.000856 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.738670e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 684.3608148491 22 22 22 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) -0.0219983793 0.000000 1.372736 0.000000 1.432467 2.304863 0.000000 1.394477 2.326772 2.294110 0.000000 1.517918 2.338635 2.386630 2.347587 0.000000 2.104454 2.507834 2.709122 3.223051 0.998680 0.000000 2.177604 3.281351 2.647229 2.668223 1.053715 1.681329 0.000000 4.296027 5.540776 4.487690 3.294592 4.432338 5.371414 3.846977 0.000000 4.251835 5.115812 3.382003 5.142243 3.824137 3.587831 3.371815 5.850405 0.000000 2.798095 3.311046 1.698708 3.920358 3.110227 2.899640 3.257582 5.765017 2.280502 0.000000 3.373742 4.618410 3.448617 3.546910 2.492895 2.995593 1.440795 3.380009 3.194168 3.872264 0.000000 3.745034 4.955376 3.466852 4.130543 2.955590 3.225669 1.992721 4.001587 2.345366 3.487511 0.980276 0.000000 3.405528 3.388930 3.587965 4.706582 2.637245 1.650422 3.139502 6.895143 3.555646 2.973539 4.183658 4.088884 0.000000 3.680817 3.285816 3.975624 5.008378 3.152292 2.210628 3.854729 7.520022 4.390239 3.441687 5.026885 4.995243 0.962892 0.000000 3.406650 4.749156 3.423410 3.233321 2.905223 3.605557 1.955394 2.446796 3.690494 4.146627 0.981213 1.587252 4.921144 5.708215 0.000000 3.474642 3.568875 3.255642 4.817435 2.971811 2.117025 3.337611 6.905293 2.887546 2.239583 4.219553 3.932421 0.975898 1.554576 4.897702 0.000000 4.616348 5.630509 3.887418 5.325633 4.007700 3.900426 3.323615 5.513208 0.974533 3.101599 2.749769 1.788961 4.083663 4.992730 3.262321 3.581003 0.000000 5.385268 6.428242 4.509890 6.008723 4.901500 4.837869 4.184606 5.864548 1.555405 3.677370 3.444604 2.468949 4.976983 5.863360 3.792989 4.394278 0.961056 0.000000 3.594286 4.904579 3.614588 2.796514 3.769864 4.662018 3.164004 0.961736 4.942213 4.824116 2.734216 3.252736 6.115902 6.760191 1.790499 6.050305 4.671015 5.045013 0.000000 2.832154 4.069670 3.026719 1.872820 3.278856 4.213148 2.930955 1.544991 5.010174 4.461571 2.970665 3.542792 5.712657 6.252021 2.198350 5.685684 4.911885 5.394738 0.972002 0.000000 3.619061 4.044506 2.653438 4.800303 3.625512 3.193844 3.699205 6.485002 1.880901 0.981285 4.193217 3.645760 2.802694 3.324571 4.623039 1.889893 2.828238 3.368671 5.538855 5.274350 0.000000 4.301584 4.573279 3.212560 5.466372 4.502085 4.063666 4.628479 7.200263 2.536203 1.561117 5.100020 4.512190 3.510599 3.863974 5.464155 2.553518 3.507314 3.859043 6.243660 5.960960 0.962416 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.6936,-1.3032,-.1502;-.2559,-2.6042,-.1459;-.128,-.5876,-1.2547;-2.0801,-1.1607,-.1946;-.2117,-.6447,1.1298;.7576,-.8195,1.2951;-.4066,.3891,1.1899;-3.8395,1.6202,-.0343;1.9731,1.9787,-.5932;1.4892,-.0928,-1.415;-.6858,1.8024,1.168;.0398,2.269,.7025;2.3944,-1.0272,1.2588;2.6538,-1.9542,1.2353;-1.505,1.91,.6388;2.671,-.6385,.4074;1.5612,2.7249,-.1208;1.6776,3.5037,-.6718;-2.9395,1.496,-.3496;-2.8235,.5375,-.4614;2.3868,.2585,-1.2316;2.9131,.1066,-2.0229; 0.8726377 0.7720932 0.5277104 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= 292 RedAO= T EigKep= 1.94D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.550377625442 -783.550377625 1 7.811796929221e+02 -3.228238557652e+03 9.791696706344e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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. 6851 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=928920978. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.64D-14 1.45D-09 XBig12= 3.13D+01 8.67D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.64D-14 1.45D-09 XBig12= 2.26D+00 1.71D-01. 66 vectors produced by pass 2 Test12= 1.64D-14 1.45D-09 XBig12= 3.40D-02 1.48D-02. 66 vectors produced by pass 3 Test12= 1.64D-14 1.45D-09 XBig12= 1.22D-04 1.05D-03. 66 vectors produced by pass 4 Test12= 1.64D-14 1.45D-09 XBig12= 1.97D-07 3.39D-05. 44 vectors produced by pass 5 Test12= 1.64D-14 1.45D-09 XBig12= 1.80D-10 1.08D-06. 6 vectors produced by pass 6 Test12= 1.64D-14 1.45D-09 XBig12= 1.46D-13 2.76D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 380 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 66.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 71.703 -2.243 68.671 -0.806 -1.103 58.379 80.859 -2.408 80.198 -1.979 -1.519 71.617 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT6117.900S Fri Sep 30 02:13:53 2022 -24.65464 -24.65000 -24.63979 -19.17306 -19.17021 -19.15937 -19.14639 -19.14133 -19.13339 -6.86962 -1.20727 -1.16533 -1.16119 -1.07252 -1.06267 -1.04592 -1.03669 -1.03236 -1.01657 -0.60086 -0.59143 -0.58568 -0.57093 -0.56336 -0.55890 -0.54722 -0.53115 -0.50924 -0.49904 -0.45552 -0.44651 -0.43139 -0.42450 -0.42224 -0.41407 -0.40741 -0.39981 -0.39314 -0.38033 -0.37476 -0.37307 -0.36709 -0.35134 -0.34203 -0.33617 -0.33083 -0.02375 0.00728 0.01621 0.02935 0.05088 0.06246 0.07727 0.08491 0.09788 0.10947 0.11207 0.11952 0.13282 0.13595 0.14579 0.14875 0.16118 0.16247 0.16886 0.17330 0.19070 0.19591 0.19934 0.20507 0.21235 0.21895 0.22441 0.23628 0.24903 0.25338 0.25503 0.26703 0.26915 0.27425 0.27980 0.28647 0.29232 0.29997 0.30446 0.30809 0.31358 0.32686 0.33398 0.34139 0.35255 0.36087 0.38377 0.38511 0.39135 0.40910 0.42777 0.43091 0.46018 0.47729 0.48573 0.48897 0.49563 0.50706 0.51778 0.52196 0.54068 0.55246 0.55723 0.55981 0.58412 0.59897 0.60791 0.63227 0.64566 0.66323 0.68282 0.76499 0.90771 0.92123 0.93797 0.96008 0.96834 0.98029 0.98730 0.99943 1.00517 1.01973 1.02244 1.03535 1.04476 1.05455 1.06192 1.07553 1.09152 1.10071 1.13213 1.16514 1.22420 1.24461 1.24552 1.25078 1.27469 1.27868 1.29300 1.30324 1.32061 1.32543 1.33479 1.34429 1.35856 1.36380 1.38446 1.38969 1.39718 1.40526 1.42410 1.42948 1.44394 1.45137 1.46974 1.49535 1.50057 1.53341 1.54567 1.56358 1.57018 1.58022 1.60614 1.61525 1.64122 1.66637 1.69795 1.70880 1.71337 1.74962 1.77629 1.81754 1.86617 1.95454 1.97720 1.98594 2.00471 2.00979 2.03278 2.05816 2.08584 2.19755 2.21308 2.22750 2.23829 2.26999 2.28799 2.29569 2.32814 2.37397 2.40817 2.44334 2.45386 2.49695 2.50286 2.58775 2.62455 2.64739 2.66954 2.69527 2.73310 2.76963 2.80741 2.87246 3.04651 3.07649 3.09062 3.10227 3.10860 3.11893 3.14151 3.14707 3.17811 3.21517 3.24068 3.25839 3.27741 3.29504 3.30517 3.31523 3.31865 3.43354 3.63259 3.67034 3.68460 3.69567 3.71500 3.77119 3.77973 3.80236 3.80726 3.81913 3.83593 3.84172 3.86220 3.87806 3.88300 3.89644 3.90699 3.91282 3.92993 3.96869 3.98490 4.08136 4.24956 4.26071 4.38877 4.64000 4.66001 4.94900 4.96829 4.97416 5.00003 5.00556 5.08438 5.31564 5.35040 5.36655 5.37927 5.43085 5.49778 5.61379 5.62394 5.63730 5.65924 5.68032 5.79018 6.31468 6.32343 6.36081 6.39311 6.43361 6.45873 6.49028 6.63753 6.65679 14.54765 49.84787 49.86029 49.87049 49.88145 49.91083 49.95724 66.83045 66.84438 66.85189 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 B F F F O H H H H H O H O H H H O H O H O H 0.874038 -0.328181 -0.382421 -0.352011 -0.846211 0.495746 0.536710 0.275375 0.360534 0.269992 -0.723939 0.416918 -0.618120 0.278212 0.384870 0.341537 -0.657906 0.285960 -0.599004 0.301718 -0.627232 0.313416 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 0.874038 -0.328181 -0.382421 -0.352011 0.186246 0.077849 0.001628 -0.011411 -0.021912 -0.043824 0.00000 1.24456869e+00 8.31705559e-01 -9.20748523e-01 7.17030984e+01 -2.24323933e+00 6.86713141e+01 -8.05833035e-01 -1.10314101e+00 5.83792802e+01 -4.0663 -3.1409 -0.0008 -0.0006 0.0009 4.6525 30.0749 40.3440 51.6598 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.0717 40.3359 51.6594 55.5875 70.9920 98.6325 100.0243 160.2194 165.7690 184.5827 207.6115 211.6941 220.0684 229.0837 231.3620 259.3716 290.1081 299.5470 354.5571 355.4901 364.4557 396.5843 416.9582 448.2067 472.5277 492.8989 497.5740 523.2888 579.1300 585.6330 634.0233 703.8911 735.5773 824.2708 847.1459 890.7869 905.1130 1011.2635 1059.5513 1110.4876 1220.7204 1338.7920 1634.3880 1635.9009 1642.9154 1653.7416 1673.5106 1783.8749 2266.1462 3173.4486 3495.2495 3507.7006 3536.7866 3605.0936 3642.9167 3694.8351 3870.9015 3876.9830 3888.8543 3894.9963 5.0355 7.7122 4.1273 4.7606 7.1072 8.3705 7.6496 6.6245 1.7887 2.5434 4.5413 3.1487 5.0185 1.6462 3.8823 5.2527 1.6950 2.3886 1.6050 2.2060 1.1809 1.8064 1.9515 1.1846 1.0942 6.3546 7.1138 6.1009 1.1183 1.1228 1.0650 1.0984 9.4585 1.0634 1.0700 1.1158 5.7375 2.4956 1.4479 3.0743 1.1972 1.3918 1.0779 1.0766 1.0784 1.0739 1.0698 1.0576 1.1072 1.0689 1.0476 1.0673 1.0785 1.0602 1.0580 1.0560 1.0700 1.0683 1.0723 1.0707 0.0027 0.0074 0.0065 0.0087 0.0211 0.0480 0.0451 0.1002 0.0290 0.0511 0.1153 0.0831 0.1432 0.0509 0.1224 0.2082 0.0840 0.1263 0.1189 0.1643 0.0924 0.1674 0.1999 0.1402 0.1439 0.9096 1.0377 0.9843 0.2210 0.2269 0.2522 0.3206 3.0153 0.4257 0.4524 0.5217 2.7694 1.5037 0.9577 2.2337 1.0511 1.4698 1.6964 1.6975 1.7150 1.7305 1.7653 1.9830 3.3499 6.3421 7.5403 7.7374 7.9489 8.1187 8.2725 8.4935 9.4461 9.4612 9.5543 9.5702 4.0756 0.8249 16.4842 2.2551 1.0861 0.7443 6.1861 7.2975 69.6930 19.0521 6.2496 14.0346 24.5851 139.5625 9.3760 46.9969 60.0982 46.1174 36.1005 37.1118 34.2367 147.6737 19.5310 44.9584 27.4763 29.0382 0.7280 61.6349 237.2971 118.2039 70.8020 325.8649 8.7983 161.1266 9.6835 210.6366 242.9374 299.3902 137.8690 254.9799 381.0193 150.0600 45.1489 88.3742 44.7466 56.2884 9.4866 65.7636 2523.8168 1053.0537 348.3462 52.1323 1535.3804 601.1683 376.0057 320.1723 118.6260 99.5410 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30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.5002,.3253,.0643;2.6151,-.3506,.4938;.5769,.5067,1.1444;1.7638,1.5705,-.5056;.8199,-.5225,-.9952;.7166,-1.4714,-.7014;-.106,-.146,-1.3285;-.3683,3.6463,-1.9197;-2.437,-1.0149,.9475;-.376,-.6976,1.8706;-1.3753,.4274,-1.6973;-2.0634,.1227,-1.0692;.437,-2.9099,.0578;1.2448,-3.3342,.3653;-1.2766,1.398,-1.5924;-.0729,-2.6703,.8546;-2.9971,-.7056,.2124;-3.8122,-.3761,.6008;-.5329,2.9878,-1.2383;.3406,2.7199,-.9067;-.9594,-1.4728,2.0174;-1.0218,-1.599,2.9695; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #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 6Agua-BF3 CONF21 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 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 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 684.3608148491 22 22 22 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) -0.0219983793 0.000000 1.372736 0.000000 1.432467 2.304863 0.000000 1.394477 2.326772 2.294110 0.000000 1.517918 2.338635 2.386630 2.347587 0.000000 2.104454 2.507834 2.709122 3.223051 0.998680 0.000000 2.177604 3.281351 2.647229 2.668223 1.053715 1.681329 0.000000 4.296027 5.540776 4.487690 3.294592 4.432338 5.371414 3.846977 0.000000 4.251835 5.115812 3.382003 5.142243 3.824137 3.587831 3.371815 5.850405 0.000000 2.798095 3.311046 1.698708 3.920358 3.110227 2.899640 3.257582 5.765017 2.280502 0.000000 3.373742 4.618410 3.448617 3.546910 2.492895 2.995593 1.440795 3.380009 3.194168 3.872264 0.000000 3.745034 4.955376 3.466852 4.130543 2.955590 3.225669 1.992721 4.001587 2.345366 3.487511 0.980276 0.000000 3.405528 3.388930 3.587965 4.706582 2.637245 1.650422 3.139502 6.895143 3.555646 2.973539 4.183658 4.088884 0.000000 3.680817 3.285816 3.975624 5.008378 3.152292 2.210628 3.854729 7.520022 4.390239 3.441687 5.026885 4.995243 0.962892 0.000000 3.406650 4.749156 3.423410 3.233321 2.905223 3.605557 1.955394 2.446796 3.690494 4.146627 0.981213 1.587252 4.921144 5.708215 0.000000 3.474642 3.568875 3.255642 4.817435 2.971811 2.117025 3.337611 6.905293 2.887546 2.239583 4.219553 3.932421 0.975898 1.554576 4.897702 0.000000 4.616348 5.630509 3.887418 5.325633 4.007700 3.900426 3.323615 5.513208 0.974533 3.101599 2.749769 1.788961 4.083663 4.992730 3.262321 3.581003 0.000000 5.385268 6.428242 4.509890 6.008723 4.901500 4.837869 4.184606 5.864548 1.555405 3.677370 3.444604 2.468949 4.976983 5.863360 3.792989 4.394278 0.961056 0.000000 3.594286 4.904579 3.614588 2.796514 3.769864 4.662018 3.164004 0.961736 4.942213 4.824116 2.734216 3.252736 6.115902 6.760191 1.790499 6.050305 4.671015 5.045013 0.000000 2.832154 4.069670 3.026719 1.872820 3.278856 4.213148 2.930955 1.544991 5.010174 4.461571 2.970665 3.542792 5.712657 6.252021 2.198350 5.685684 4.911885 5.394738 0.972002 0.000000 3.619061 4.044506 2.653438 4.800303 3.625512 3.193844 3.699205 6.485002 1.880901 0.981285 4.193217 3.645760 2.802694 3.324571 4.623039 1.889893 2.828238 3.368671 5.538855 5.274350 0.000000 4.301584 4.573279 3.212560 5.466372 4.502085 4.063666 4.628479 7.200263 2.536203 1.561117 5.100020 4.512190 3.510599 3.863974 5.464155 2.553518 3.507314 3.859043 6.243660 5.960960 0.962416 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.6936,-1.3032,-.1502;-.2559,-2.6042,-.1459;-.128,-.5876,-1.2547;-2.0801,-1.1607,-.1946;-.2117,-.6447,1.1298;.7576,-.8195,1.2951;-.4066,.3891,1.1899;-3.8395,1.6202,-.0343;1.9731,1.9787,-.5932;1.4892,-.0928,-1.415;-.6858,1.8024,1.168;.0398,2.269,.7025;2.3944,-1.0272,1.2588;2.6538,-1.9542,1.2353;-1.505,1.91,.6388;2.671,-.6385,.4074;1.5612,2.7249,-.1208;1.6776,3.5037,-.6718;-2.9395,1.496,-.3496;-2.8235,.5375,-.4614;2.3868,.2585,-1.2316;2.9131,.1066,-2.0229; 0.8726377 0.7720932 0.5277104 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= 292 RedAO= T EigKep= 1.94D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.550377625443 -783.550377625 1 7.811796969868e+02 -3.228238560183e+03 9.791696691008e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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. PT84.300S Fri Sep 30 02:14:05 2022 -24.65464 -24.65000 -24.63979 -19.17306 -19.17021 -19.15937 -19.14639 -19.14133 -19.13339 -6.86962 -1.20727 -1.16533 -1.16119 -1.07252 -1.06267 -1.04592 -1.03669 -1.03236 -1.01657 -0.60086 -0.59143 -0.58568 -0.57093 -0.56336 -0.55890 -0.54722 -0.53115 -0.50924 -0.49904 -0.45552 -0.44651 -0.43139 -0.42450 -0.42224 -0.41407 -0.40741 -0.39981 -0.39314 -0.38033 -0.37476 -0.37307 -0.36709 -0.35134 -0.34203 -0.33617 -0.33083 -0.02375 0.00728 0.01621 0.02935 0.05088 0.06246 0.07727 0.08491 0.09788 0.10947 0.11207 0.11952 0.13282 0.13595 0.14579 0.14875 0.16118 0.16247 0.16886 0.17330 0.19070 0.19591 0.19934 0.20507 0.21235 0.21895 0.22441 0.23628 0.24903 0.25338 0.25503 0.26703 0.26915 0.27425 0.27980 0.28647 0.29232 0.29997 0.30446 0.30809 0.31358 0.32686 0.33398 0.34139 0.35255 0.36087 0.38377 0.38511 0.39135 0.40910 0.42777 0.43091 0.46018 0.47729 0.48573 0.48897 0.49563 0.50706 0.51778 0.52196 0.54068 0.55246 0.55723 0.55981 0.58412 0.59897 0.60791 0.63227 0.64566 0.66323 0.68282 0.76499 0.90771 0.92123 0.93797 0.96008 0.96834 0.98029 0.98730 0.99943 1.00517 1.01973 1.02244 1.03535 1.04476 1.05455 1.06192 1.07553 1.09152 1.10071 1.13213 1.16514 1.22420 1.24461 1.24552 1.25078 1.27469 1.27868 1.29300 1.30324 1.32061 1.32543 1.33479 1.34429 1.35856 1.36380 1.38446 1.38969 1.39718 1.40526 1.42410 1.42948 1.44394 1.45137 1.46974 1.49535 1.50057 1.53341 1.54567 1.56358 1.57018 1.58022 1.60614 1.61525 1.64122 1.66637 1.69795 1.70880 1.71337 1.74962 1.77629 1.81754 1.86617 1.95454 1.97720 1.98594 2.00471 2.00979 2.03278 2.05816 2.08584 2.19755 2.21308 2.22750 2.23829 2.26999 2.28799 2.29569 2.32814 2.37397 2.40817 2.44334 2.45386 2.49695 2.50286 2.58775 2.62455 2.64739 2.66954 2.69527 2.73310 2.76963 2.80741 2.87246 3.04651 3.07649 3.09062 3.10227 3.10860 3.11893 3.14151 3.14707 3.17811 3.21517 3.24068 3.25839 3.27741 3.29504 3.30517 3.31523 3.31865 3.43354 3.63259 3.67034 3.68460 3.69567 3.71500 3.77119 3.77973 3.80236 3.80726 3.81913 3.83593 3.84172 3.86220 3.87806 3.88300 3.89644 3.90699 3.91282 3.92993 3.96869 3.98490 4.08136 4.24956 4.26071 4.38877 4.64000 4.66001 4.94900 4.96829 4.97416 5.00003 5.00556 5.08438 5.31564 5.35040 5.36655 5.37927 5.43085 5.49778 5.61379 5.62394 5.63730 5.65924 5.68032 5.79018 6.31468 6.32343 6.36081 6.39311 6.43361 6.45873 6.49028 6.63753 6.65679 14.54765 49.84787 49.86029 49.87049 49.88145 49.91083 49.95724 66.83045 66.84438 66.85189 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 B F F F O H H H H H O H O H H H O H O H O H 0.874038 -0.328181 -0.382422 -0.352012 -0.846211 0.495746 0.536710 0.275375 0.360534 0.269992 -0.723939 0.416918 -0.618120 0.278212 0.384870 0.341537 -0.657906 0.285960 -0.599004 0.301718 -0.627232 0.313416 -0.00000 3.1634 2.1140 -2.3403 4.4669 -43.9717 -60.7803 -61.9359 -7.1802 -10.0322 -6.6653 11.5909 -5.2176 -6.3733 -7.1802 -10.0322 -6.6653 -21.8967 33.6836 -23.2767 25.4667 3.3664 -20.2529 17.5420 -7.7910 -9.9918 -15.9944 -855.2325 -871.5736 -336.9228 -118.9651 -95.1530 11.5530 -73.7936 -46.8105 -11.2090 -295.2925 -226.2956 -219.0194 -12.4298 -18.5051 9.9125 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ22 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-BF3 CONF21 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5503776 RMSD=1.678e-09 Dipole=-1.2186467,-0.4597645,1.1798219 Quadrupole=-4.8390111,2.4629568,2.3760543,-3.6619817,-5.8971681,-9.9406634 PG=C01 [X(B1F3H12O6)] 0 1.5001789829 0.3253494171 0.0642696633 0 2.6151151805 -0.3505652988 0.4937576367 0 0.5769246465 0.5066590567 1.144403454 0 1.7637848865 1.5704515296 -0.5056415379 0 0.8199046241 -0.5225446234 -0.9951536404 0 0.7165669896 -1.471434505 -0.7013989204 0 -0.1060228693 -0.1459552554 -1.328550366 0 -0.3682862494 3.6462712202 -1.9197066089 0 -2.4370423801 -1.0149107662 0.9474986532 0 -0.3760177806 -0.6975505438 1.8706190245 0 -1.375320855 0.4274376053 -1.6973244086 0 -2.0634486748 0.1226707728 -1.0692014512 0 0.4369617215 -2.9099482991 0.0578048868 0 1.2447966672 -3.3342392348 0.3652811237 0 -1.2765582028 1.398007189 -1.5923535557 0 -0.0729247286 -2.6702793847 0.8546436438 0 -2.9971455946 -0.705566323 0.2124442141 0 -3.8121849615 -0.3761196027 0.6007804637 0 -0.5328937085 2.9878225095 -1.238321366 0 0.340599364 2.7198822372 -0.9066505853 0 -0.9593948036 -1.4728251213 2.0173861686 0 -1.0218122564 -1.5989952927 2.9694520618 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.5002,.3253,.0643;2.6151,-.3506,.4938;.5769,.5067,1.1444;1.7638,1.5705,-.5056;.8199,-.5225,-.9952;.7166,-1.4714,-.7014;-.106,-.146,-1.3285;-.3683,3.6463,-1.9197;-2.437,-1.0149,.9475;-.376,-.6976,1.8706;-1.3753,.4274,-1.6973;-2.0634,.1227,-1.0692;.437,-2.9099,.0578;1.2448,-3.3342,.3653;-1.2766,1.398,-1.5924;-.0729,-2.6703,.8546;-2.9971,-.7056,.2124;-3.8122,-.3761,.6008;-.5329,2.9878,-1.2383;.3406,2.7199,-.9067;-.9594,-1.4728,2.0174;-1.0218,-1.599,2.9695; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #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 6Agua-BF3 CONF21 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 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 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 684.3608148491 22 22 22 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) -0.0219983793 0.000000 1.372736 0.000000 1.432467 2.304863 0.000000 1.394477 2.326772 2.294110 0.000000 1.517918 2.338635 2.386630 2.347587 0.000000 2.104454 2.507834 2.709122 3.223051 0.998680 0.000000 2.177604 3.281351 2.647229 2.668223 1.053715 1.681329 0.000000 4.296027 5.540776 4.487690 3.294592 4.432338 5.371414 3.846977 0.000000 4.251835 5.115812 3.382003 5.142243 3.824137 3.587831 3.371815 5.850405 0.000000 2.798095 3.311046 1.698708 3.920358 3.110227 2.899640 3.257582 5.765017 2.280502 0.000000 3.373742 4.618410 3.448617 3.546910 2.492895 2.995593 1.440795 3.380009 3.194168 3.872264 0.000000 3.745034 4.955376 3.466852 4.130543 2.955590 3.225669 1.992721 4.001587 2.345366 3.487511 0.980276 0.000000 3.405528 3.388930 3.587965 4.706582 2.637245 1.650422 3.139502 6.895143 3.555646 2.973539 4.183658 4.088884 0.000000 3.680817 3.285816 3.975624 5.008378 3.152292 2.210628 3.854729 7.520022 4.390239 3.441687 5.026885 4.995243 0.962892 0.000000 3.406650 4.749156 3.423410 3.233321 2.905223 3.605557 1.955394 2.446796 3.690494 4.146627 0.981213 1.587252 4.921144 5.708215 0.000000 3.474642 3.568875 3.255642 4.817435 2.971811 2.117025 3.337611 6.905293 2.887546 2.239583 4.219553 3.932421 0.975898 1.554576 4.897702 0.000000 4.616348 5.630509 3.887418 5.325633 4.007700 3.900426 3.323615 5.513208 0.974533 3.101599 2.749769 1.788961 4.083663 4.992730 3.262321 3.581003 0.000000 5.385268 6.428242 4.509890 6.008723 4.901500 4.837869 4.184606 5.864548 1.555405 3.677370 3.444604 2.468949 4.976983 5.863360 3.792989 4.394278 0.961056 0.000000 3.594286 4.904579 3.614588 2.796514 3.769864 4.662018 3.164004 0.961736 4.942213 4.824116 2.734216 3.252736 6.115902 6.760191 1.790499 6.050305 4.671015 5.045013 0.000000 2.832154 4.069670 3.026719 1.872820 3.278856 4.213148 2.930955 1.544991 5.010174 4.461571 2.970665 3.542792 5.712657 6.252021 2.198350 5.685684 4.911885 5.394738 0.972002 0.000000 3.619061 4.044506 2.653438 4.800303 3.625512 3.193844 3.699205 6.485002 1.880901 0.981285 4.193217 3.645760 2.802694 3.324571 4.623039 1.889893 2.828238 3.368671 5.538855 5.274350 0.000000 4.301584 4.573279 3.212560 5.466372 4.502085 4.063666 4.628479 7.200263 2.536203 1.561117 5.100020 4.512190 3.510599 3.863974 5.464155 2.553518 3.507314 3.859043 6.243660 5.960960 0.962416 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.6936,-1.3032,-.1502;-.2559,-2.6042,-.1459;-.128,-.5876,-1.2547;-2.0801,-1.1607,-.1946;-.2117,-.6447,1.1298;.7576,-.8195,1.2951;-.4066,.3891,1.1899;-3.8395,1.6202,-.0343;1.9731,1.9787,-.5932;1.4892,-.0928,-1.415;-.6858,1.8024,1.168;.0398,2.269,.7025;2.3944,-1.0272,1.2588;2.6538,-1.9542,1.2353;-1.505,1.91,.6388;2.671,-.6385,.4074;1.5612,2.7249,-.1208;1.6776,3.5037,-.6718;-2.9395,1.496,-.3496;-2.8235,.5375,-.4614;2.3868,.2585,-1.2316;2.9131,.1066,-2.0229; 0.8726377 0.7720932 0.5277104 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= 292 RedAO= T EigKep= 1.94D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.550377625443 -783.550377625 1 7.811796969868e+02 -3.228238560183e+03 9.791696691008e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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 7.6040 163.05 0.0132 0.000 44 47 0.26479 45 47 0.22700 46 47 0.58890 -783.270934373 2 Singlet-A 7.7828 159.31 0.0273 0.000 44 47 0.50836 45 47 0.26068 45 48 -0.10614 46 47 -0.35138 3 Singlet-A 7.8775 157.39 0.0426 0.000 43 47 0.14403 44 47 -0.32363 45 47 0.51619 45 48 -0.26564 46 48 0.11629 4 Singlet-A 7.9593 155.77 0.0473 0.000 43 47 0.65243 43 48 0.10444 43 49 -0.10060 44 47 0.13833 5 Singlet-A 8.2188 150.85 0.0239 0.000 42 47 -0.21391 45 47 0.28966 45 48 0.41149 45 49 0.16009 46 47 -0.11386 46 48 -0.33296 6 Singlet-A 8.2491 150.30 0.0442 0.000 41 47 0.21932 42 47 0.59461 45 47 0.11033 45 48 0.16549 7 Singlet-A 8.4520 146.69 0.0080 0.000 45 48 0.35309 46 48 0.56276 8 Singlet-A 8.6239 143.77 0.0303 0.000 41 47 -0.10808 44 47 0.18107 44 48 0.38634 44 49 -0.19918 44 50 -0.25840 45 49 -0.16683 45 50 -0.13980 46 49 -0.28903 46 50 -0.17962 9 Singlet-A 8.6825 142.80 0.0176 0.000 40 47 0.17073 41 47 0.57697 42 47 -0.22688 43 48 0.10320 46 49 -0.17475 10 Singlet-A 8.7931 141.00 0.0138 0.000 40 47 0.55312 41 47 -0.24913 42 47 0.10273 44 48 -0.10298 46 49 -0.26439 11 Singlet-A 8.8251 140.49 0.0053 0.000 39 47 0.13511 40 47 0.31060 44 48 0.26674 44 49 -0.10799 44 50 -0.11357 46 49 0.50716 12 Singlet-A 8.9443 138.62 0.0049 0.000 39 47 -0.28779 40 47 0.19266 41 47 0.12457 43 47 0.13021 43 48 -0.33084 43 49 0.40235 44 48 0.18516 13 Singlet-A 8.9627 138.33 0.0022 0.000 39 47 0.45193 43 48 -0.22654 43 49 0.23102 44 48 -0.25777 44 49 -0.28234 14 Singlet-A 9.0062 137.67 0.0013 0.000 39 47 0.37944 44 48 0.31949 44 49 0.25197 45 49 0.31151 45 50 0.11261 46 48 0.12084 46 49 -0.13505 46 50 0.12324 15 Singlet-A 9.0431 137.10 0.0056 0.000 44 49 -0.22713 45 48 -0.25346 45 49 0.51386 46 50 -0.28680 16 Singlet-A 9.1089 136.11 0.0014 0.000 39 47 -0.11617 44 49 -0.36645 45 50 0.14915 46 49 -0.11114 46 50 0.52782 17 Singlet-A 9.2269 134.37 0.0051 0.000 43 48 0.47344 43 49 0.32633 43 50 -0.11848 44 49 -0.12025 44 50 0.25135 45 50 0.10553 46 50 -0.13263 18 Singlet-A 9.2682 133.77 0.0096 0.000 43 48 -0.19913 43 49 -0.26853 44 48 0.15592 44 49 -0.21603 44 50 0.40918 45 49 -0.12133 45 50 0.25084 46 50 -0.20018 19 Singlet-A 9.3000 133.32 0.0052 0.000 38 47 0.65181 20 Singlet-A 9.3637 132.41 0.0026 0.000 44 50 -0.32184 45 49 -0.13017 45 50 0.57257 PT5068.800S Fri Sep 30 02:24:43 2022 -24.65464 -24.65000 -24.63979 -19.17306 -19.17021 -19.15937 -19.14639 -19.14133 -19.13339 -6.86962 -1.20727 -1.16533 -1.16119 -1.07252 -1.06267 -1.04592 -1.03669 -1.03236 -1.01657 -0.60086 -0.59143 -0.58568 -0.57093 -0.56336 -0.55890 -0.54722 -0.53115 -0.50924 -0.49904 -0.45552 -0.44651 -0.43139 -0.42450 -0.42224 -0.41407 -0.40741 -0.39981 -0.39314 -0.38033 -0.37476 -0.37307 -0.36709 -0.35134 -0.34203 -0.33617 -0.33083 -0.02375 0.00728 0.01621 0.02935 0.05088 0.06246 0.07727 0.08491 0.09788 0.10947 0.11207 0.11952 0.13282 0.13595 0.14579 0.14875 0.16118 0.16247 0.16886 0.17330 0.19070 0.19591 0.19934 0.20507 0.21235 0.21895 0.22441 0.23628 0.24903 0.25338 0.25503 0.26703 0.26915 0.27425 0.27980 0.28647 0.29232 0.29997 0.30446 0.30809 0.31358 0.32686 0.33398 0.34139 0.35255 0.36087 0.38377 0.38511 0.39135 0.40910 0.42777 0.43091 0.46018 0.47729 0.48573 0.48897 0.49563 0.50706 0.51778 0.52196 0.54068 0.55246 0.55723 0.55981 0.58412 0.59897 0.60791 0.63227 0.64566 0.66323 0.68282 0.76499 0.90771 0.92123 0.93797 0.96008 0.96834 0.98029 0.98730 0.99943 1.00517 1.01973 1.02244 1.03535 1.04476 1.05455 1.06192 1.07553 1.09152 1.10071 1.13213 1.16514 1.22420 1.24461 1.24552 1.25078 1.27469 1.27868 1.29300 1.30324 1.32061 1.32543 1.33479 1.34429 1.35856 1.36380 1.38446 1.38969 1.39718 1.40526 1.42410 1.42948 1.44394 1.45137 1.46974 1.49535 1.50057 1.53341 1.54567 1.56358 1.57018 1.58022 1.60614 1.61525 1.64122 1.66637 1.69795 1.70880 1.71337 1.74962 1.77629 1.81754 1.86617 1.95454 1.97720 1.98594 2.00471 2.00979 2.03278 2.05816 2.08584 2.19755 2.21308 2.22750 2.23829 2.26999 2.28799 2.29569 2.32814 2.37397 2.40817 2.44334 2.45386 2.49695 2.50286 2.58775 2.62455 2.64739 2.66954 2.69527 2.73310 2.76963 2.80741 2.87246 3.04651 3.07649 3.09062 3.10227 3.10860 3.11893 3.14151 3.14707 3.17811 3.21517 3.24068 3.25839 3.27741 3.29504 3.30517 3.31523 3.31865 3.43354 3.63259 3.67034 3.68460 3.69567 3.71500 3.77119 3.77973 3.80236 3.80726 3.81913 3.83593 3.84172 3.86220 3.87806 3.88300 3.89644 3.90699 3.91282 3.92993 3.96869 3.98490 4.08136 4.24956 4.26071 4.38877 4.64000 4.66001 4.94900 4.96829 4.97416 5.00003 5.00556 5.08438 5.31564 5.35040 5.36655 5.37927 5.43085 5.49778 5.61379 5.62394 5.63730 5.65924 5.68032 5.79018 6.31468 6.32343 6.36081 6.39311 6.43361 6.45873 6.49028 6.63753 6.65679 14.54765 49.84787 49.86029 49.87049 49.88145 49.91083 49.95724 66.83045 66.84438 66.85189 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 B F F F O H H H H H O H O H H H O H O H O H 0.874038 -0.328181 -0.382422 -0.352012 -0.846211 0.495746 0.536710 0.275375 0.360534 0.269992 -0.723939 0.416918 -0.618120 0.278212 0.384870 0.341537 -0.657906 0.285960 -0.599004 0.301718 -0.627232 0.313416 -0.00000 3.1634 2.1140 -2.3403 4.4669 -43.9717 -60.7803 -61.9359 -7.1802 -10.0322 -6.6653 11.5909 -5.2176 -6.3733 -7.1802 -10.0322 -6.6653 -21.8967 33.6836 -23.2767 25.4667 3.3664 -20.2529 17.5420 -7.7910 -9.9918 -15.9944 -855.2325 -871.5736 -336.9228 -118.9651 -95.1530 11.5530 -73.7936 -46.8105 -11.2090 -295.2925 -226.2956 -219.0194 -12.4298 -18.5051 9.9125 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ22 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-BF3 CONF21 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5503776 RMSD=1.678e-09 PG=C01 [X(B1F3H12O6)] 0 1.5001789829 0.3253494171 0.0642696633 0 2.6151151805 -0.3505652988 0.4937576367 0 0.5769246465 0.5066590567 1.144403454 0 1.7637848865 1.5704515296 -0.5056415379 0 0.8199046241 -0.5225446234 -0.9951536404 0 0.7165669896 -1.471434505 -0.7013989204 0 -0.1060228693 -0.1459552554 -1.328550366 0 -0.3682862494 3.6462712202 -1.9197066089 0 -2.4370423801 -1.0149107662 0.9474986532 0 -0.3760177806 -0.6975505438 1.8706190245 0 -1.375320855 0.4274376053 -1.6973244086 0 -2.0634486748 0.1226707728 -1.0692014512 0 0.4369617215 -2.9099482991 0.0578048868 0 1.2447966672 -3.3342392348 0.3652811237 0 -1.2765582028 1.398007189 -1.5923535557 0 -0.0729247286 -2.6702793847 0.8546436438 0 -2.9971455946 -0.705566323 0.2124442141 0 -3.8121849615 -0.3761196027 0.6007804637 0 -0.5328937085 2.9878225095 -1.238321366 0 0.340599364 2.7198822372 -0.9066505853 0 -0.9593948036 -1.4728251213 2.0173861686 0 -1.0218122564 -1.5989952927 2.9694520618 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.5002,.3253,.0643;2.6151,-.3506,.4938;.5769,.5067,1.1444;1.7638,1.5705,-.5056;.8199,-.5225,-.9952;.7166,-1.4714,-.7014;-.106,-.146,-1.3285;-.3683,3.6463,-1.9197;-2.437,-1.0149,.9475;-.376,-.6976,1.8706;-1.3753,.4274,-1.6973;-2.0634,.1227,-1.0692;.437,-2.9099,.0578;1.2448,-3.3342,.3653;-1.2766,1.398,-1.5924;-.0729,-2.6703,.8546;-2.9971,-.7056,.2124;-3.8122,-.3761,.6008;-.5329,2.9878,-1.2383;.3406,2.7199,-.9067;-.9594,-1.4728,2.0174;-1.0218,-1.599,2.9695; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #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 6Agua-BF3 CONF21 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 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 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 558 A 498 A 498 712 558 46 46 684.3608148491 22 22 22 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) -0.0219983793 0.000000 1.372736 0.000000 1.432467 2.304863 0.000000 1.394477 2.326772 2.294110 0.000000 1.517918 2.338635 2.386630 2.347587 0.000000 2.104454 2.507834 2.709122 3.223051 0.998680 0.000000 2.177604 3.281351 2.647229 2.668223 1.053715 1.681329 0.000000 4.296027 5.540776 4.487690 3.294592 4.432338 5.371414 3.846977 0.000000 4.251835 5.115812 3.382003 5.142243 3.824137 3.587831 3.371815 5.850405 0.000000 2.798095 3.311046 1.698708 3.920358 3.110227 2.899640 3.257582 5.765017 2.280502 0.000000 3.373742 4.618410 3.448617 3.546910 2.492895 2.995593 1.440795 3.380009 3.194168 3.872264 0.000000 3.745034 4.955376 3.466852 4.130543 2.955590 3.225669 1.992721 4.001587 2.345366 3.487511 0.980276 0.000000 3.405528 3.388930 3.587965 4.706582 2.637245 1.650422 3.139502 6.895143 3.555646 2.973539 4.183658 4.088884 0.000000 3.680817 3.285816 3.975624 5.008378 3.152292 2.210628 3.854729 7.520022 4.390239 3.441687 5.026885 4.995243 0.962892 0.000000 3.406650 4.749156 3.423410 3.233321 2.905223 3.605557 1.955394 2.446796 3.690494 4.146627 0.981213 1.587252 4.921144 5.708215 0.000000 3.474642 3.568875 3.255642 4.817435 2.971811 2.117025 3.337611 6.905293 2.887546 2.239583 4.219553 3.932421 0.975898 1.554576 4.897702 0.000000 4.616348 5.630509 3.887418 5.325633 4.007700 3.900426 3.323615 5.513208 0.974533 3.101599 2.749769 1.788961 4.083663 4.992730 3.262321 3.581003 0.000000 5.385268 6.428242 4.509890 6.008723 4.901500 4.837869 4.184606 5.864548 1.555405 3.677370 3.444604 2.468949 4.976983 5.863360 3.792989 4.394278 0.961056 0.000000 3.594286 4.904579 3.614588 2.796514 3.769864 4.662018 3.164004 0.961736 4.942213 4.824116 2.734216 3.252736 6.115902 6.760191 1.790499 6.050305 4.671015 5.045013 0.000000 2.832154 4.069670 3.026719 1.872820 3.278856 4.213148 2.930955 1.544991 5.010174 4.461571 2.970665 3.542792 5.712657 6.252021 2.198350 5.685684 4.911885 5.394738 0.972002 0.000000 3.619061 4.044506 2.653438 4.800303 3.625512 3.193844 3.699205 6.485002 1.880901 0.981285 4.193217 3.645760 2.802694 3.324571 4.623039 1.889893 2.828238 3.368671 5.538855 5.274350 0.000000 4.301584 4.573279 3.212560 5.466372 4.502085 4.063666 4.628479 7.200263 2.536203 1.561117 5.100020 4.512190 3.510599 3.863974 5.464155 2.553518 3.507314 3.859043 6.243660 5.960960 0.962416 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.6936,-1.3032,-.1502;-.2559,-2.6042,-.1459;-.128,-.5876,-1.2547;-2.0801,-1.1607,-.1946;-.2117,-.6447,1.1298;.7576,-.8195,1.2951;-.4066,.3891,1.1899;-3.8395,1.6202,-.0343;1.9731,1.9787,-.5932;1.4892,-.0928,-1.415;-.6858,1.8024,1.168;.0398,2.269,.7025;2.3944,-1.0272,1.2588;2.6538,-1.9542,1.2353;-1.505,1.91,.6388;2.671,-.6385,.4074;1.5612,2.7249,-.1208;1.6776,3.5037,-.6718;-2.9395,1.496,-.3496;-2.8235,.5375,-.4614;2.3868,.2585,-1.2316;2.9131,.1066,-2.0229; 0.8726377 0.7720932 0.5277104 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= 498 RedAO= T EigKep= 4.25D-05 NBF= 498 NBsUse= 498 1.00D-06 EigRej= -1.00D+00 NBFU= 498 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= 558 558 558 558 558 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.555246931875 -783.592488939385 -0.037242007510 -783.592682997766 -0.000194058380 -783.592953924794 -0.000270927029 -783.592971779920 -0.000017855125 -783.592972909628 -0.000001129708 -783.592972999411 -0.000000089783 -783.592973011748 -0.000000012337 -783.592973011836 -0.000000000088 -783.592973011932 -0.000000000096 -783.592973012 10 7.810576317474e+02 -3.228413540427e+03 9.794241191976e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414945058 LenY= 1414633136 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. PT2497.800S Fri Sep 30 02:30:03 2022 -24.65149 -24.64759 -24.63701 -19.17031 -19.16704 -19.15835 -19.14584 -19.14037 -19.13306 -6.85821 -1.20243 -1.16134 -1.15683 -1.06913 -1.05906 -1.04349 -1.03460 -1.03012 -1.01468 -0.59676 -0.58790 -0.58178 -0.56833 -0.56138 -0.55665 -0.54530 -0.52707 -0.50540 -0.49539 -0.45391 -0.44559 -0.42983 -0.42363 -0.42012 -0.41302 -0.40640 -0.39875 -0.39170 -0.37928 -0.37358 -0.37162 -0.36521 -0.35081 -0.34195 -0.33592 -0.33097 -0.02318 0.00695 0.01558 0.02838 0.05011 0.06149 0.07569 0.08362 0.09614 0.10832 0.11116 0.11753 0.13171 0.13412 0.14427 0.14744 0.15871 0.16175 0.16603 0.16913 0.18849 0.19222 0.19659 0.20126 0.20769 0.21438 0.21986 0.22735 0.24252 0.24580 0.24888 0.25352 0.25954 0.26329 0.27329 0.27859 0.28612 0.28900 0.29669 0.30110 0.30761 0.31247 0.31678 0.33140 0.33869 0.34859 0.37013 0.37756 0.38516 0.39120 0.40853 0.41453 0.42575 0.43696 0.43883 0.45318 0.46743 0.47662 0.48035 0.48134 0.49788 0.50660 0.51813 0.52531 0.53063 0.54367 0.55964 0.56271 0.57703 0.59013 0.60508 0.61062 0.61650 0.62724 0.64271 0.65129 0.66431 0.67868 0.68629 0.70367 0.71017 0.72565 0.73330 0.75354 0.76430 0.77980 0.79723 0.81164 0.81506 0.82592 0.82949 0.84565 0.85459 0.85803 0.86967 0.88763 0.88985 0.89517 0.91782 0.93136 0.93996 0.95480 0.96031 0.96869 0.98288 0.98799 1.00870 1.00983 1.02026 1.02441 1.04048 1.04646 1.05433 1.07000 1.08152 1.10363 1.10904 1.11330 1.12493 1.13769 1.15190 1.15445 1.15668 1.16635 1.17780 1.17842 1.19296 1.20538 1.21111 1.21999 1.23750 1.24248 1.25320 1.25995 1.28091 1.28968 1.29430 1.31046 1.31440 1.33772 1.34228 1.35256 1.35849 1.37387 1.37933 1.38383 1.40113 1.40505 1.41370 1.42791 1.44236 1.44429 1.45413 1.47639 1.49363 1.49810 1.51697 1.52743 1.53449 1.54813 1.56341 1.56590 1.57276 1.59003 1.60587 1.61653 1.64146 1.64867 1.66835 1.67390 1.69615 1.70343 1.72531 1.74259 1.75742 1.77631 1.78101 1.80836 1.84793 1.85271 1.87093 1.88826 1.93297 1.98000 2.02163 2.05737 2.06601 2.09411 2.10246 2.12876 2.14346 2.18349 2.18930 2.24232 2.26382 2.28326 2.32441 2.39261 2.46721 2.52156 2.58278 2.59892 2.66174 2.67565 2.69811 2.72847 2.73541 2.74189 2.76674 2.78516 2.80591 2.81519 2.84778 2.88339 2.89160 2.94089 2.99730 3.03978 3.09454 3.12789 3.13691 3.15808 3.18616 3.20756 3.22888 3.23668 3.28086 3.31775 3.32685 3.32979 3.34974 3.36017 3.36489 3.38268 3.39804 3.40910 3.42286 3.43877 3.44904 3.45252 3.47341 3.47604 3.48278 3.49625 3.50940 3.52468 3.55356 3.61428 3.66045 3.66662 3.71234 3.73527 3.75912 3.79116 3.83844 3.84819 3.96789 3.99952 4.00768 4.03178 4.06686 4.08105 4.09233 4.11358 4.15085 4.18708 4.19664 4.22410 4.25923 4.29550 4.32379 4.34037 4.37558 4.38962 4.41285 4.59939 4.61491 4.61829 4.61985 4.64233 4.66372 4.66906 4.68970 4.70863 4.71541 4.71922 4.72751 4.75786 4.77531 4.78168 4.79346 4.79620 4.82664 4.83400 4.83616 4.90121 4.91616 4.94970 4.96710 4.97327 4.99274 5.01726 5.03277 5.04693 5.06847 5.08462 5.09399 5.11132 5.12809 5.13613 5.15568 5.16643 5.18303 5.18780 5.20513 5.21428 5.25513 5.26098 5.27089 5.29776 5.30178 5.31559 5.32843 5.33393 5.34534 5.37819 5.39361 5.40410 5.42307 5.45290 5.45566 5.47066 5.48626 5.51112 5.51927 5.54667 5.56025 5.56246 5.58162 5.59027 5.61131 5.64446 5.65893 5.68274 5.72080 5.73196 5.75140 5.75527 5.76438 5.78763 5.81572 5.82830 5.85163 5.90053 6.09555 6.41161 6.46965 6.49262 6.49796 6.54953 6.58945 6.65116 6.65360 6.65586 6.66635 6.69388 6.72367 6.74701 6.75169 6.77748 6.82874 6.87447 6.89761 6.93154 6.95094 6.96452 6.97074 6.97297 6.98261 6.98941 7.01256 7.01859 7.04081 7.04786 7.08629 7.12821 7.15958 7.19407 7.24297 7.33244 7.36761 7.45055 7.46737 7.48754 7.65318 8.01334 8.04855 14.32486 14.34310 14.35103 14.37032 14.37948 14.38542 14.39157 14.39930 14.42534 14.43219 14.43357 14.43817 14.46046 14.46549 14.47087 14.47600 14.49569 14.58567 14.65036 14.65406 14.65758 14.66706 14.70975 14.78426 14.94625 15.02642 15.02673 15.04041 15.06298 15.07099 16.03041 19.33507 19.35273 19.37362 19.37439 19.38292 19.39063 19.41431 19.42498 19.45297 19.46547 19.53294 19.58505 19.59974 19.61739 19.65298 49.97056 49.98354 49.98733 50.01070 50.03590 50.10613 67.00092 67.06628 67.09377 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 B F F F O H H H H H O H O H H H O H O H O H 1.093031 -0.354106 -0.449888 -0.371526 -1.037395 0.503801 0.658301 0.234508 0.373846 0.346987 -0.801758 0.422705 -0.596246 0.235370 0.402679 0.345075 -0.622968 0.237004 -0.595888 0.341150 -0.636820 0.272136 -0.00000 3.1152 2.2000 -2.1004 4.3539 -44.1306 -60.2746 -61.2521 -6.9326 -9.4139 -6.3536 11.0885 -5.0555 -6.0330 -6.9326 -9.4139 -6.3536 -20.3729 33.5878 -21.8340 24.0985 3.8566 -19.2942 17.2146 -7.4541 -9.2131 -15.2727 -862.9799 -867.8362 -334.0065 -115.6934 -92.4412 11.4198 -71.0387 -44.4313 -10.1412 -294.2492 -224.6758 -217.2931 -12.0701 -16.4225 9.0867 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ22 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-BF3 CONF21 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.592973 RMSD=2.600e-09 Dipole=-1.2389285,-0.4788149,1.0816542 Quadrupole=-4.706326,2.4857702,2.2205559,-3.5124052,-5.5836482,-9.424825 PG=C01 [X(B1F3H12O6)] 0 1.5001789829 0.3253494171 0.0642696633 0 2.6151151805 -0.3505652988 0.4937576367 0 0.5769246465 0.5066590567 1.144403454 0 1.7637848865 1.5704515296 -0.5056415379 0 0.8199046241 -0.5225446234 -0.9951536404 0 0.7165669896 -1.471434505 -0.7013989204 0 -0.1060228693 -0.1459552554 -1.328550366 0 -0.3682862494 3.6462712202 -1.9197066089 0 -2.4370423801 -1.0149107662 0.9474986532 0 -0.3760177806 -0.6975505438 1.8706190245 0 -1.375320855 0.4274376053 -1.6973244086 0 -2.0634486748 0.1226707728 -1.0692014512 0 0.4369617215 -2.9099482991 0.0578048868 0 1.2447966672 -3.3342392348 0.3652811237 0 -1.2765582028 1.398007189 -1.5923535557 0 -0.0729247286 -2.6702793847 0.8546436438 0 -2.9971455946 -0.705566323 0.2124442141 0 -3.8121849615 -0.3761196027 0.6007804637 0 -0.5328937085 2.9878225095 -1.238321366 0 0.340599364 2.7198822372 -0.9066505853 0 -0.9593948036 -1.4728251213 2.0173861686 0 -1.0218122564 -1.5989952927 2.9694520618