Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 7H2O-BF3/ CONF119 gas EM64L-G16RevC.01 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 25 25 51 51 326 (5D, 7F) 6-311+G(d,p) 69 69 C1[X(BF3H14O7)] C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 179.80200959999996 0 1 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.157,1.825,-.9273;1.5236,1.8378,.0337;1.7368,1.2,-1.5228;1.8479,.7737,1.6963;-.3724,2.4691,2.6998;-1.009,1.8447,2.3169;-1.027,.6364,-.6381;.2234,1.3944,-.8545;-.4336,2.3509,3.6494;-1.834,.9991,-1.0097;1.883,1.7142,1.4963;1.1178,2.0924,1.9982;-.9666,-2.8368,-2.1007;-1.4808,-2.2997,-1.4832;-1.1234,-3.7444,-1.8333;2.4167,.1891,-2.3221;3.3755,.1757,-2.3083;2.0978,-.7118,-2.0159;1.5175,-2.0254,-1.3243;.6955,-2.352,-1.7494;1.2244,-1.7781,-.4408;-1.271,-.2548,.496;-2.0864,-1.3225,.1083;-.0213,-.7306,.9336;-1.9013,.4295,1.5548; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071829/Gau-37542.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071829/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF119/ #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 7H2O-BF3/ CONF119 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 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 (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 1 1 1 2 3 4 5 5 5 6 7 7 7 11 13 13 13 16 16 18 19 19 22 22 22 2 3 8 11 16 11 6 9 12 25 8 10 22 12 14 15 20 17 18 19 20 21 23 24 25 1.0287 1.0399 1.0307 1.5111 1.4571 0.9622 0.9704 0.9588 1.6897 1.8384 1.4781 0.9597 1.4629 0.9901 0.9666 0.959 1.7667 0.959 1.0035 1.5938 0.9814 0.9632 1.3983 1.407 1.4095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 6 9 8 8 10 2 2 4 14 14 15 3 3 17 18 18 20 13 7 7 7 23 23 24 6 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 20 22 22 22 22 22 22 25 3 8 8 9 12 12 10 22 22 4 12 12 15 20 20 17 18 18 20 21 21 19 23 24 25 24 25 25 22 110.1071 105.1947 107.1195 105.6415 105.74 116.1036 117.4403 124.5432 112.967 105.8105 105.9986 103.8776 105.1137 102.7607 110.9795 117.9189 107.889 107.5037 113.0305 107.2912 103.1754 164.9069 110.3333 107.3943 111.1752 110.2416 108.5542 109.1352 117.9086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 1 1 5 1 5 16 1 1 5 1 5 16 2 3 6 8 12 18 2 3 6 8 12 18 11 16 25 7 11 19 11 16 25 7 11 19 19 13 1 4 7 4 19 13 1 4 7 4 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 175.3392 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.5037 173.5796 173.2419 169.0158 171.4195 187.9141 181.1557 169.5701 183.9947 185.4542 177.5927 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 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 9 12 8 8 8 10 10 10 14 14 15 3 3 17 17 18 21 7 23 24 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 7 7 7 7 7 7 13 13 13 16 16 16 16 19 19 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 11 11 11 11 25 25 22 22 22 22 22 22 15 20 20 19 19 19 19 20 20 25 25 25 10 22 10 22 4 12 4 12 17 18 17 18 2 4 2 4 22 22 23 24 25 23 24 25 20 19 19 20 21 20 21 13 13 6 6 6 130.8442 -22.9433 -114.0648 92.1477 -54.0964 -162.4542 58.8069 -49.5509 -47.3064 73.8816 -159.2046 -38.0166 56.6685 -51.7301 171.207 62.8085 -133.0493 -12.5184 -146.9329 -26.7514 92.5717 58.993 179.1745 -61.5025 -110.4017 25.3727 -86.538 89.2218 -22.3449 -144.8291 103.6043 -115.9054 -0.3608 -61.1517 177.3083 57.1262 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 337 A 326 A 508 337 805.2821173469 25 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= 326 RedAO= T EigKep= 1.97D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 53 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00150 0.00172 0.00233 0.00428 0.00540 0.00592 0.00851 0.00993 0.01091 0.01255 0.01505 0.01997 0.02101 0.02275 0.02652 0.02876 0.03003 0.03418 0.03616 0.04092 0.04366 0.04773 0.05042 0.05335 0.05495 0.06269 0.06905 0.07606 0.07857 0.08383 0.08870 0.09586 0.09914 0.10665 0.10833 0.11433 0.11880 0.11984 0.12657 0.12894 0.13542 0.14398 0.15437 0.16699 0.20473 0.21572 0.24169 0.28226 0.35124 0.36837 0.39952 0.40408 0.41445 0.42352 0.44590 0.46765 0.47881 0.48320 0.51743 0.52429 0.55059 0.55175 0.55457 0.55564 0.55722 0.56326 0.56879 4.36346 -3.12445923e-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 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 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 1.95051 1.94168 1.93980 2.86779 2.85396 1.83075 1.84114 1.81652 3.32833 3.40336 2.85237 1.81584 2.75751 1.86108 1.83797 1.81716 3.43290 1.81616 1.89301 3.07626 1.85188 1.83103 2.66214 2.70367 2.67469 1.91117 1.81539 1.87374 1.86328 1.82579 2.21982 2.12735 2.13124 1.97243 1.78843 1.90479 1.80552 1.85033 1.78419 2.13708 2.16135 1.90404 1.88915 2.01967 1.87181 1.80440 2.81297 1.94073 1.86235 1.94567 1.91371 1.90267 1.89786 2.14237 3.02162 2.98854 2.88795 2.96305 2.81993 2.97138 3.29601 3.15393 3.00118 3.18556 3.26925 3.07184 2.29340 -0.46997 -2.00958 1.51023 -1.08715 -2.95990 0.86298 -1.00978 -1.03831 1.20499 -2.95964 -0.71634 1.23422 -0.57881 -2.93972 1.53043 -2.74587 -0.39604 -2.46684 -0.38063 1.68916 1.01061 3.09682 -1.11658 -2.03038 0.02335 -2.03934 1.63150 -0.33346 -2.29261 2.02562 -1.79149 0.24932 -1.02007 3.11406 1.02835 -0.00002 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00000 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 -0.00001 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 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00004 0.00005 0.00000 -0.00015 0.00001 -0.00000 -0.00000 0.00021 -0.00010 -0.00020 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00006 0.00000 0.00000 -0.00006 0.00000 -0.00000 -0.00001 0.00008 -0.00002 0.00003 -0.00001 0.00004 0.00000 -0.00008 0.00047 -0.00010 -0.00003 0.00001 -0.00007 -0.00005 -0.00000 -0.00003 0.00016 0.00007 0.00003 -0.00003 0.00002 0.00010 0.00008 -0.00003 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00000 -0.00003 0.00009 -0.00002 0.00006 0.00006 -0.00012 -0.00010 0.00006 -0.00015 0.00019 -0.00005 0.00016 0.00008 -0.00053 -0.00007 -0.00047 -0.00000 -0.00024 -0.00020 -0.00019 -0.00014 -0.00011 -0.00004 -0.00014 -0.00008 0.00015 0.00027 0.00036 0.00048 -0.00084 -0.00021 0.00011 0.00009 0.00008 0.00051 0.00050 0.00048 -0.00023 0.00038 0.00024 0.00008 0.00002 0.00007 0.00001 -0.00009 0.00004 0.00015 0.00011 0.00012 -0.00002 -0.00003 -0.00004 0.00007 0.00009 -0.00000 -0.00001 0.00000 0.00002 0.00025 0.00010 0.00000 0.00005 -0.00000 0.00000 0.00000 0.00007 0.00000 -0.00000 0.00004 0.00000 0.00000 -0.00004 0.00002 -0.00002 0.00004 0.00003 0.00001 0.00000 0.00001 0.00020 0.00014 -0.00009 -0.00008 0.00001 0.00002 0.00001 -0.00001 -0.00011 0.00001 0.00002 -0.00000 -0.00001 -0.00009 -0.00003 0.00001 0.00004 0.00000 -0.00001 -0.00002 -0.00001 0.00004 0.00000 0.00009 -0.00003 -0.00005 -0.00009 0.00006 0.00015 -0.00005 0.00000 0.00011 -0.00016 -0.00009 -0.00012 0.00003 -0.00013 0.00002 -0.00005 0.00010 0.00004 0.00002 0.00006 0.00005 0.00017 0.00013 0.00014 0.00011 -0.00012 -0.00017 0.00009 0.00004 -0.00010 0.00011 0.00006 0.00004 0.00002 0.00012 0.00010 0.00009 0.00015 -0.00013 -0.00003 -0.00009 -0.00005 -0.00009 -0.00005 -0.00001 -0.00008 -0.00008 -0.00009 -0.00010 -0.00003 0.00000 0.00001 0.00007 -0.00006 0.00001 -0.00001 -0.00000 0.00024 0.00015 -0.00010 0.00001 0.00003 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00005 0.00010 -0.00004 0.00007 0.00002 0.00004 0.00000 -0.00007 0.00067 0.00004 -0.00012 -0.00007 -0.00006 -0.00003 0.00001 -0.00004 0.00005 0.00008 0.00005 -0.00003 0.00001 0.00001 0.00005 -0.00001 0.00005 0.00002 -0.00003 -0.00002 -0.00002 0.00004 -0.00000 0.00005 0.00006 -0.00007 -0.00003 0.00013 0.00003 -0.00014 0.00007 -0.00004 0.00003 -0.00015 0.00004 0.00012 -0.00066 -0.00005 -0.00052 0.00010 -0.00021 -0.00018 -0.00013 -0.00010 0.00006 0.00009 0.00000 0.00003 0.00003 0.00010 0.00045 0.00052 -0.00094 -0.00010 0.00016 0.00013 0.00010 0.00063 0.00060 0.00057 -0.00008 0.00025 0.00021 -0.00001 -0.00003 -0.00002 -0.00004 -0.00010 -0.00004 0.00007 0.00002 0.00002 1.95048 1.94168 1.93981 2.86786 2.85391 1.83076 1.84113 1.81652 3.32857 3.40351 2.85227 1.81585 2.75755 1.86105 1.83798 1.81717 3.43291 1.81616 1.89301 3.07624 1.85188 1.83104 2.66210 2.70377 2.67465 1.91124 1.81541 1.87378 1.86328 1.82572 2.22049 2.12739 2.13112 1.97235 1.78837 1.90476 1.80552 1.85029 1.78424 2.13715 2.16141 1.90401 1.88916 2.01967 1.87187 1.80439 2.81302 1.94076 1.86232 1.94566 1.91369 1.90271 1.89786 2.14242 3.02168 2.98847 2.88792 2.96317 2.81996 2.97123 3.29608 3.15389 3.00121 3.18541 3.26928 3.07196 2.29273 -0.47002 -2.01010 1.51033 -1.08736 -2.96008 0.86285 -1.00988 -1.03825 1.20508 -2.95964 -0.71631 1.23426 -0.57871 -2.93927 1.53095 -2.74681 -0.39614 -2.46668 -0.38050 1.68926 1.01124 3.09742 -1.11600 -2.03046 0.02359 -2.03912 1.63149 -0.33349 -2.29263 2.02558 -1.79159 0.24927 -1.02001 3.11407 1.02837 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000007 0.001119 0.000254 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.562267e-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 1 1 1 2 3 4 5 5 5 6 7 7 7 11 13 13 13 16 16 18 19 19 22 22 22 2 3 8 11 16 11 6 9 12 25 8 10 22 12 14 15 20 17 18 19 20 21 23 24 25 1.0322 1.0275 1.0265 1.5176 1.5103 0.9688 0.9743 0.9613 1.7613 1.801 1.5094 0.9609 1.4592 0.9848 0.9726 0.9616 1.8166 0.9611 1.0017 1.6279 0.98 0.9689 1.4087 1.4307 1.4154 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 6 6 9 8 8 10 2 2 4 14 14 15 3 3 17 18 18 20 13 7 7 7 23 23 24 6 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 20 22 22 22 22 22 22 25 3 8 8 9 12 12 10 22 22 4 12 12 15 20 20 17 18 18 20 21 21 19 23 24 25 24 25 25 22 109.5018 104.0141 107.3571 106.7581 104.61 127.1866 121.888 122.111 113.0117 102.4693 109.1366 103.4484 106.0163 102.2266 122.4454 123.8365 109.0935 108.2406 115.7183 107.247 103.3846 161.1714 111.1959 106.7048 111.479 109.6473 109.0148 108.7396 122.7487 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 1 1 5 1 5 16 1 1 5 1 5 2 3 6 8 12 18 2 3 6 8 12 11 16 25 7 11 19 11 16 25 7 11 19 13 1 4 7 4 19 13 1 4 7 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 173.1262 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.2308 165.4673 169.77 161.5702 170.2473 188.8476 180.707 171.9552 182.5189 187.3141 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 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 9 12 8 8 8 10 10 10 14 14 15 3 3 17 17 18 21 7 23 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 7 7 7 7 7 7 13 13 13 16 16 16 16 19 19 22 22 7 7 7 7 11 11 11 11 16 16 16 16 11 11 11 11 25 25 22 22 22 22 22 22 15 20 20 19 19 19 19 20 20 25 25 10 22 10 22 4 12 4 12 17 18 17 18 2 4 2 4 22 22 23 24 25 23 24 25 20 19 19 20 21 20 21 13 13 6 6 131.4019 -26.9275 -115.1406 86.5301 -62.289 -169.59 49.4448 -57.8562 -59.4908 69.0411 -169.5749 -41.043 70.7158 -33.1633 -168.4338 87.6871 -157.3268 -22.6914 -141.3397 -21.8088 96.7815 57.9037 177.4347 -63.975 -116.3322 1.3378 -116.8455 93.478 -19.106 -131.3568 116.0592 -102.6446 14.2847 -58.446 178.4222 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0252646923 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.157,1.825,-.9273;1.5236,1.8378,.0337;1.7367,1.2,-1.5228;1.8479,.7737,1.6962;-.3724,2.4691,2.6998;-1.009,1.8447,2.3169;-1.0269,.6364,-.6381;.2234,1.3944,-.8545;-.4336,2.3509,3.6494;-1.834,.9991,-1.0097;1.883,1.7142,1.4963;1.1178,2.0924,1.9982;-.9666,-2.8368,-2.1007;-1.4808,-2.2997,-1.4832;-1.1234,-3.7444,-1.8333;2.4167,.1891,-2.3221;3.3755,.1757,-2.3083;2.0978,-.7119,-2.0159;1.5175,-2.0254,-1.3243;.6955,-2.352,-1.7494;1.2244,-1.7781,-.4408;-1.271,-.2548,.496;-2.0864,-1.3225,.1083;-.0213,-.7306,.9336;-1.9013,.4295,1.5548; 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0.7951303 0.5767157 0.3944803 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= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 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= 326 RedAO= T EigKep= 1.63D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 336 336 336 337 MxSgAt= 25 MxSgA2= 25. 1 1.52115475e-01 5.61606417e-01 -4.75837403e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 5 9 9 9 0.000856098 0.001374691 -0.000770546 -0.000116133 -0.000081713 -0.001930041 -0.001523297 0.001980992 0.001825838 -0.000249647 -0.003543298 0.001053601 0.002316028 0.002136678 -0.001524038 -0.003892536 -0.003760799 -0.001362118 0.001310572 0.002803138 -0.002542056 0.000048888 -0.000785280 0.000281774 -0.001044865 0.000484969 0.003636802 -0.001999938 -0.000132263 -0.000080826 0.000847276 0.001876428 -0.000470565 0.000207092 0.000285306 0.000993693 0.003109282 0.001184087 -0.002691200 -0.003681996 0.002865068 0.004351601 -0.001662213 -0.003588409 0.000331244 0.000009836 0.000488159 -0.001438556 0.003117979 -0.000371642 -0.001290559 0.000573330 -0.001023776 0.000087812 0.001817713 0.000103598 -0.001983632 -0.001254075 -0.001335766 -0.000916606 -0.002165103 0.001071856 0.005353063 -0.002416113 0.000562898 -0.000639723 -0.003023824 -0.007298453 -0.005042907 0.009857974 -0.001313680 -0.000159835 -0.001042327 0.006017210 0.004927780 0.009857974 0.002595863 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.029645817517 -860.029646258131 -0.000000440614 -860.029646257447 0.000000000683 -860.029646264571 -0.000000007124 -860.029646264723 -0.000000000152 -860.029646264668 0.000000000055 -860.029646265 6 8.574146589682e+02 -3.658940910268e+03 1.132241130717e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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) PT21303S Tue Apr 25 03:25:38 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.710102 0.481215 0.517463 0.262930 -0.616374 0.310161 -0.815897 0.465409 0.279595 0.303537 -0.632929 0.415342 -0.599195 0.312728 0.267476 -0.702906 0.284689 0.425343 -0.613165 0.390164 0.258910 0.941581 -0.395385 -0.440081 -0.390508 -0.00000 -24.65807 -24.64859 -24.64842 -19.19049 -19.14983 -19.14901 -19.14691 -19.14150 -19.13696 -19.12686 -6.86693 -1.20713 -1.16639 -1.16136 -1.09837 -1.04556 -1.03963 -1.03071 -1.02821 -1.02569 -1.01141 -0.60152 -0.59293 -0.59109 -0.56727 -0.56476 -0.55893 -0.55274 -0.54007 -0.52617 -0.51110 -0.50731 -0.46735 -0.44355 -0.43583 -0.43088 -0.42331 -0.42196 -0.41131 -0.40629 -0.40073 -0.39427 -0.38205 -0.37763 -0.37333 -0.34906 -0.34764 -0.34081 -0.33729 -0.33023 -0.32542 -0.01651 0.00554 0.01374 0.02211 0.04623 0.05402 0.07617 0.09121 0.09396 0.10099 0.10747 0.11304 0.12376 0.13392 0.13725 0.14377 0.14613 0.15518 0.16414 0.16600 0.17086 0.17566 0.18455 0.19138 0.19899 0.20369 0.20916 0.21810 0.22290 0.22715 0.23091 0.24055 0.24675 0.25047 0.25517 0.26141 0.26508 0.27775 0.28158 0.28339 0.29080 0.29228 0.29786 0.31555 0.31997 0.32256 0.32694 0.34492 0.35513 0.36204 0.36753 0.37392 0.37618 0.38469 0.40138 0.42579 0.43602 0.45155 0.47771 0.48521 0.49189 0.49396 0.50728 0.52269 0.52616 0.53267 0.54627 0.55615 0.56332 0.56981 0.57455 0.59705 0.61145 0.62086 0.62868 0.63928 0.64368 0.65552 0.69449 0.77029 0.90488 0.93071 0.94551 0.95493 0.96164 0.96946 0.97099 0.97747 0.99043 0.99288 0.99863 1.01568 1.02221 1.04392 1.05093 1.06277 1.07620 1.08091 1.08981 1.09568 1.10660 1.12296 1.17954 1.21645 1.23066 1.25096 1.25745 1.27192 1.28536 1.29911 1.30596 1.30985 1.32007 1.34314 1.35545 1.35900 1.36767 1.37340 1.37734 1.38368 1.40188 1.40528 1.41540 1.42504 1.42955 1.45566 1.45995 1.48316 1.48955 1.50108 1.50976 1.52542 1.54717 1.55359 1.57013 1.59146 1.60476 1.61499 1.65703 1.66401 1.66683 1.70118 1.71397 1.75963 1.76110 1.80071 1.81100 1.85627 1.88225 1.92548 1.98245 2.01159 2.02633 2.03829 2.04594 2.07029 2.12362 2.15903 2.18531 2.20835 2.22839 2.25606 2.26578 2.27784 2.31717 2.34328 2.36493 2.37374 2.39786 2.45562 2.46538 2.47192 2.48967 2.60595 2.61871 2.66086 2.66693 2.69017 2.70060 2.71920 2.74211 2.76360 2.84247 2.86376 3.06047 3.08381 3.08638 3.09103 3.11859 3.12355 3.13341 3.14413 3.15073 3.16006 3.18677 3.20311 3.20792 3.26638 3.28504 3.29707 3.31181 3.32612 3.32800 3.35485 3.49273 3.55028 3.65644 3.67128 3.69996 3.71499 3.74715 3.77936 3.80043 3.80185 3.81465 3.82771 3.83406 3.84982 3.85765 3.87046 3.87984 3.89211 3.89771 3.91440 3.91807 3.93028 3.95433 3.96093 4.08330 4.21567 4.24328 4.36123 4.65119 4.66094 4.94115 4.95177 4.97109 4.97424 5.00368 5.05901 5.11648 5.26028 5.32963 5.37310 5.37499 5.39393 5.43699 5.54771 5.59918 5.63587 5.64409 5.65154 5.66892 5.72140 5.77066 6.32240 6.33406 6.41096 6.41838 6.42198 6.46362 6.52766 6.62508 6.71137 14.54264 49.84420 49.86289 49.87398 49.88206 49.91878 49.92467 49.94130 66.82401 66.84542 66.86605 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.660211 0.467974 0.505109 0.277733 -0.621913 0.299579 -0.806182 0.450154 0.288609 0.308290 -0.618738 0.386737 -0.608891 0.298570 0.274355 -0.709426 0.292650 0.417241 -0.609220 0.376301 0.261569 1.002323 -0.394368 -0.488825 -0.389419 -0.00000 2.30432001e-01 2.60428869e-01 -1.35964109e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5857 0.6619 -0.0035 0.8839 -58.5894 -63.2211 -67.7158 -1.4139 -0.3475 -1.7384 4.5860 -0.0457 -4.5403 -1.4139 -0.3475 -1.7384 37.7884 32.8342 9.8238 -39.5809 -46.3806 -29.3010 9.4353 -16.6570 -4.8133 -0.2262 -1335.3370 -981.1068 -281.9320 9.8488 -44.2651 -55.2088 -14.6509 -7.5306 -16.9671 -381.6088 -381.5439 -257.6353 43.5638 33.0332 -2.3014 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0296463 5.861E-9 9.582E-6 0.3799177,-0.9719857,0.5920681,-0.081142,-1.3275941,3.4443972 C01 [X(B1F3H14O7)] 0.20777 0.2651343 0.0863677 0.000003815 -0.000014864 0.000019193 -0.000007688 0.000010356 -0.000024627 -0.000004945 0.000007283 -0.000002923 0.000002551 0.000002451 0.000000790 0.000013290 -0.000001726 0.000005074 0.000002363 0.000008367 0.000001262 0.000002831 0.000022782 -0.000028324 0.000017909 -0.000006335 0.000000324 -0.000008245 0.000002964 -0.000001020 -0.000007352 -0.000002800 0.000011597 0.000007219 -0.000012101 0.000011704 -0.000007794 -0.000000552 -0.000008828 0.000004150 0.000002121 0.000001810 -0.000000838 -0.000001208 -0.000000800 -0.000005875 0.000001874 0.000001258 0.000001347 0.000003914 0.000006425 0.000001680 -0.000006558 -0.000001229 -0.000004137 -0.000005785 -0.000002736 0.000006891 -0.000003443 0.000002263 -0.000008598 0.000004001 0.000000286 -0.000001287 0.000001128 0.000000628 -0.000026571 -0.000027073 0.000014058 0.000013983 0.000017030 0.000001421 0.000004511 0.000001344 0.000003721 0.000000790 -0.000003169 -0.000011326 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1843,1.8757,-.9214;1.5285,1.8299,.0506;1.756,1.264,-1.517;1.5868,.6282,1.6091;-.3976,2.4672,2.7696;-1.0074,1.7671,2.474;-1.0307,.7073,-.5937;.2451,1.4644,-.8721;-.592,2.6308,3.6967;-1.8842,1.0185,-.9067;1.8254,1.5624,1.5146;1.1574,2.0267,2.0696;-1.0236,-2.8253,-2.0836;-1.488,-2.3654,-1.3633;-1.3437,-3.7319,-2.0693;2.4287,.208,-2.3615;3.3758,.1735,-2.5209;2.1293,-.6972,-2.0542;1.5094,-2.0185,-1.3332;.7117,-2.3992,-1.7564;1.1915,-1.7465,-.4593;-1.1395,-.2541,.4986;-1.9069,-1.3725,.1183;.1924,-.6696,.815;-1.7183,.3325,1.6494; Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 7H2O-BF3/ CONF119 gas EM64L-G16RevC.01 69 C1[X(BF3H14O7)] 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1843,1.8757,-.9214;1.5285,1.8299,.0506;1.756,1.264,-1.517;1.5868,.6282,1.6091;-.3976,2.4672,2.7696;-1.0074,1.7671,2.474;-1.0307,.7073,-.5937;.2451,1.4644,-.8721;-.592,2.6308,3.6967;-1.8842,1.0185,-.9067;1.8254,1.5624,1.5146;1.1574,2.0267,2.0696;-1.0236,-2.8253,-2.0836;-1.488,-2.3654,-1.3633;-1.3437,-3.7319,-2.0693;2.4287,.208,-2.3615;3.3758,.1735,-2.5209;2.1293,-.6972,-2.0542;1.5094,-2.0185,-1.3332;.7117,-2.3992,-1.7564;1.1915,-1.7465,-.4593;-1.1395,-.2541,.4986;-1.9069,-1.3725,.1183;.1924,-.6696,.815;-1.7183,.3325,1.6494; Optimization 7H2O-BF3/ CONF119 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF119/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 1 1 1 2 3 4 5 5 5 6 7 7 7 11 13 13 13 16 16 18 19 19 22 22 22 2 3 8 11 16 11 6 9 12 25 8 10 22 12 14 15 20 17 18 19 20 21 23 24 25 1.0322 1.0275 1.0265 1.5176 1.5103 0.9688 0.9743 0.9613 1.7613 1.801 1.5094 0.9609 1.4592 0.9848 0.9726 0.9616 1.8166 0.9611 1.0017 1.6279 0.98 0.9689 1.4087 1.4307 1.4154 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 6 6 9 8 8 10 2 2 4 14 14 15 3 3 17 18 18 20 13 7 7 7 23 23 24 6 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 20 22 22 22 22 22 22 25 3 8 8 9 12 12 10 22 22 4 12 12 15 20 20 17 18 18 20 21 21 19 23 24 25 24 25 25 22 109.5018 104.0141 107.3571 106.7581 104.61 127.1866 121.888 122.111 113.0117 102.4693 109.1366 103.4484 106.0163 102.2266 122.4454 123.8365 109.0935 108.2406 115.7183 107.247 103.3846 161.1714 111.1959 106.7048 111.479 109.6473 109.0148 108.7396 122.7487 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 1 1 5 1 5 16 1 1 5 1 5 16 2 3 6 8 12 18 2 3 6 8 12 18 11 16 25 7 11 19 11 16 25 7 11 19 19 13 1 4 7 4 19 13 1 4 7 4 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 173.1262 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.2308 165.4673 169.77 161.5702 170.2473 188.8476 180.707 171.9552 182.5189 187.3141 176.0037 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 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 9 12 8 8 8 10 10 10 14 14 15 3 3 17 17 18 21 7 23 24 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 7 7 7 7 7 7 13 13 13 16 16 16 16 19 19 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 11 11 11 11 25 25 22 22 22 22 22 22 15 20 20 19 19 19 19 20 20 25 25 25 10 22 10 22 4 12 4 12 17 18 17 18 2 4 2 4 22 22 23 24 25 23 24 25 20 19 19 20 21 20 21 13 13 6 6 6 131.4019 -26.9275 -115.1406 86.5301 -62.289 -169.59 49.4448 -57.8562 -59.4908 69.0411 -169.5749 -41.043 70.7158 -33.1633 -168.4338 87.6871 -157.3268 -22.6914 -141.3397 -21.8088 96.7815 57.9037 177.4347 -63.975 -116.3322 1.3378 -116.8455 93.478 -19.106 -131.3568 116.0592 -102.6446 14.2847 -58.446 178.4222 58.9202 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00047 0.00091 0.00096 0.00111 0.00176 0.00297 0.00417 0.00455 0.00483 0.00546 0.00658 0.00911 0.01014 0.01079 0.01212 0.01456 0.01518 0.01609 0.01696 0.01854 0.01924 0.02139 0.02211 0.02337 0.02519 0.02847 0.03101 0.03224 0.03381 0.03599 0.03752 0.04060 0.04319 0.05396 0.05794 0.06071 0.06156 0.06894 0.07271 0.07873 0.08210 0.08620 0.09690 0.10285 0.13090 0.14738 0.16117 0.19174 0.21776 0.25153 0.25426 0.29471 0.33394 0.34847 0.35746 0.36883 0.38817 0.42123 0.45142 0.48504 0.48924 0.49636 0.50852 0.51341 0.54217 0.54305 0.54327 0.54371 3.66535 Angle between quadratic step and forces= 76.88 degrees. 1 2 0.00062506 0.00000061 0.00000058 0.00000017 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 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 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 1.95051 1.94168 1.93980 2.86779 2.85396 1.83075 1.84114 1.81652 3.32833 3.40336 2.85237 1.81584 2.75751 1.86108 1.83797 1.81716 3.43290 1.81616 1.89301 3.07626 1.85188 1.83103 2.66214 2.70367 2.67469 1.91117 1.81539 1.87374 1.86328 1.82579 2.21982 2.12735 2.13124 1.97243 1.78843 1.90479 1.80552 1.85033 1.78419 2.13708 2.16135 1.90404 1.88915 2.01967 1.87181 1.80440 2.81297 1.94073 1.86235 1.94567 1.91371 1.90267 1.89786 2.14237 3.02162 2.98854 2.88795 2.96305 2.81993 2.97138 3.29601 3.15393 3.00118 3.18556 3.26925 3.07184 2.29340 -0.46997 -2.00958 1.51023 -1.08715 -2.95990 0.86298 -1.00978 -1.03831 1.20499 -2.95964 -0.71634 1.23422 -0.57881 -2.93972 1.53043 -2.74587 -0.39604 -2.46684 -0.38063 1.68916 1.01061 3.09682 -1.11658 -2.03038 0.02335 -2.03934 1.63150 -0.33346 -2.29261 2.02562 -1.79149 0.24932 -1.02007 3.11406 1.02835 -0.00002 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00000 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 -0.00001 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 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00021 -0.00001 0.00003 0.00066 -0.00010 -0.00002 -0.00002 -0.00000 0.00014 0.00047 -0.00021 0.00001 0.00015 -0.00003 -0.00000 0.00000 -0.00049 -0.00000 0.00003 -0.00013 0.00003 -0.00000 -0.00010 -0.00000 -0.00004 0.00011 0.00014 0.00010 0.00003 0.00024 0.00131 0.00004 -0.00038 -0.00021 -0.00000 -0.00022 -0.00001 -0.00002 -0.00003 0.00024 0.00032 0.00001 0.00000 -0.00030 -0.00003 -0.00001 0.00037 0.00003 -0.00002 -0.00012 -0.00003 0.00005 0.00009 -0.00030 -0.00004 -0.00015 -0.00008 0.00038 0.00007 -0.00008 0.00013 0.00010 0.00005 -0.00026 -0.00002 0.00009 -0.00243 -0.00036 -0.00212 -0.00004 -0.00010 -0.00001 0.00008 0.00016 -0.00023 0.00007 -0.00043 -0.00013 -0.00006 -0.00004 0.00128 0.00130 -0.00205 -0.00009 0.00063 0.00060 0.00063 0.00233 0.00229 0.00232 -0.00010 -0.00014 -0.00024 -0.00002 0.00015 0.00040 0.00057 0.00046 0.00026 -0.00021 -0.00021 -0.00025 -0.00021 -0.00001 0.00003 0.00066 -0.00010 -0.00002 -0.00002 -0.00000 0.00014 0.00047 -0.00021 0.00001 0.00015 -0.00003 -0.00000 0.00000 -0.00049 -0.00000 0.00003 -0.00013 0.00003 -0.00000 -0.00010 -0.00000 -0.00004 0.00011 0.00014 0.00010 0.00002 0.00024 0.00130 0.00004 -0.00038 -0.00021 -0.00000 -0.00022 -0.00001 -0.00002 -0.00003 0.00024 0.00032 0.00001 0.00000 -0.00030 -0.00003 -0.00001 0.00037 0.00003 -0.00002 -0.00012 -0.00003 0.00005 0.00009 -0.00030 -0.00004 -0.00015 -0.00008 0.00038 0.00007 -0.00008 0.00013 0.00010 0.00005 -0.00026 -0.00002 0.00009 -0.00243 -0.00036 -0.00212 -0.00004 -0.00010 -0.00001 0.00008 0.00016 -0.00023 0.00007 -0.00043 -0.00013 -0.00006 -0.00004 0.00128 0.00130 -0.00205 -0.00009 0.00063 0.00060 0.00063 0.00233 0.00229 0.00232 -0.00010 -0.00014 -0.00024 -0.00002 0.00015 0.00040 0.00057 0.00046 0.00026 -0.00021 -0.00021 -0.00025 1.95030 1.94167 1.93983 2.86845 2.85387 1.83073 1.84111 1.81652 3.32847 3.40384 2.85216 1.81585 2.75766 1.86104 1.83797 1.81716 3.43241 1.81616 1.89304 3.07613 1.85191 1.83103 2.66204 2.70367 2.67465 1.91128 1.81552 1.87383 1.86331 1.82603 2.22113 2.12739 2.13086 1.97221 1.78842 1.90457 1.80551 1.85032 1.78416 2.13731 2.16167 1.90405 1.88916 2.01937 1.87178 1.80439 2.81334 1.94076 1.86233 1.94556 1.91367 1.90272 1.89796 2.14207 3.02158 2.98839 2.88787 2.96343 2.82000 2.97130 3.29614 3.15404 3.00123 3.18530 3.26923 3.07194 2.29096 -0.47033 -2.01170 1.51019 -1.08725 -2.95992 0.86305 -1.00962 -1.03854 1.20506 -2.96007 -0.71646 1.23416 -0.57884 -2.93844 1.53173 -2.74792 -0.39613 -2.46621 -0.38004 1.68979 1.01294 3.09911 -1.11425 -2.03048 0.02320 -2.03957 1.63148 -0.33331 -2.29221 2.02619 -1.79103 0.24957 -1.02029 3.11385 1.02810 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000007 0.002925 0.000625 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.789419e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 809.2809980725 25 25 25 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) -0.0255237546 0.000000 1.032164 0.000000 1.027492 1.682022 0.000000 2.849879 1.968871 3.194572 0.000000 4.059042 3.392542 4.945754 2.943909 0.000000 4.042761 3.508232 4.880284 2.962242 0.974288 0.000000 2.525605 2.867923 2.987939 3.421986 3.848405 3.245764 0.000000 1.026498 1.622408 1.654914 2.942094 3.831581 3.585665 1.509409 0.000000 5.005205 4.293273 5.879066 3.621529 0.961262 1.553491 4.722302 4.789089 0.000000 3.186030 3.636153 3.699169 4.304590 4.221817 3.571888 0.960902 2.175780 5.045813 0.000000 2.538362 1.517567 3.047001 0.968792 2.708455 2.997845 3.651515 2.864168 3.427391 4.463159 0.000000 2.994904 2.062236 3.715290 1.533708 1.761276 2.217432 3.690762 3.130829 2.464289 4.373310 0.984840 0.000000 5.322122 5.721782 4.976901 5.690058 7.208034 6.470111 3.833889 4.634494 7.960308 4.111031 6.349439 6.748871 0.000000 5.032194 5.357093 4.870230 5.220224 6.451618 5.659812 3.200380 4.232221 7.167120 3.437455 5.889638 6.170306 0.972612 0.000000 6.257337 6.608900 5.905307 6.413210 7.920811 7.141044 4.688478 5.564103 8.619493 4.920419 7.135635 7.519812 0.961602 1.544912 0.000000 2.530545 3.042839 1.510252 4.080577 6.278556 6.133480 3.916835 2.926566 7.189998 4.623292 4.149968 4.955632 4.604006 4.791575 5.462605 0.000000 3.202927 3.573308 2.195662 4.523749 6.891249 6.833819 4.839031 3.766465 7.774326 5.566689 4.540676 5.424777 5.342229 5.607378 6.142553 0.961070 0.000000 2.965789 3.343181 2.067390 3.933258 6.298199 6.034549 3.753755 3.101554 7.180043 4.513154 4.234838 5.036800 3.804024 4.042866 4.612149 1.001738 1.590542 0.000000 3.929422 4.089666 3.296893 3.958303 6.371142 5.929606 3.798544 3.733859 7.164610 4.574103 4.586108 5.297786 2.762309 3.017564 3.408551 2.619164 3.114347 1.627888 0.000000 4.381226 4.670892 3.816615 4.610573 6.737734 6.181417 3.746705 3.990823 7.532358 4.375109 5.256755 5.867290 1.816612 2.234820 2.469640 3.179871 3.781612 2.234928 0.979972 0.000000 3.651533 3.628179 3.240403 3.173857 5.541275 5.077830 3.313139 3.372762 6.293878 4.159951 3.904641 4.542342 2.951101 2.894796 3.600230 2.994863 3.564825 2.127015 0.968941 1.529314 0.000000 3.457239 3.414974 3.840721 3.073155 3.621169 2.829265 1.459213 2.597921 4.341600 2.036885 3.622485 3.597968 3.645904 2.836526 4.328009 4.596329 5.448754 4.171132 3.672324 3.621326 2.928904 0.000000 4.602986 4.697049 4.800215 4.293181 4.904186 4.026938 2.366504 3.695954 5.528158 2.601560 4.949098 4.975155 2.781879 1.832007 3.266396 5.238798 6.104331 4.633191 3.767680 3.380194 3.173861 1.408746 0.000000 3.236892 2.935448 3.409041 2.063741 3.742752 3.182701 2.318719 2.720862 4.451066 3.182224 2.852657 3.126509 3.811515 3.231789 4.478493 3.982618 4.687532 3.461826 2.858098 3.142173 1.944588 1.430721 2.320966 0.000000 4.173204 3.916671 4.792116 3.318521 2.748794 1.800981 2.375946 3.390329 3.277475 2.651764 3.753479 3.363962 4.938584 4.050684 5.521666 5.770673 6.585362 5.438815 4.984125 4.996681 4.151557 1.415388 2.299386 2.313316 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5684,1.9951,1.1142;1.2052,1.9779,.302;-.3257,2.4207,.8401;1.4787,1.0667,-1.4218;3.7367,-.2502,-.0675;3.0846,-.97,.0093;.1571,-.4878,1.3254;.3884,1.0037,1.3101;4.5276,-.6331,-.4572;.2143,-1.0021,2.1351;2.0429,1.6802,-.9279;2.8128,1.1242,-.6673;-3.3648,-1.4624,.1657;-2.4952,-1.8949,.2174;-3.961,-2.1106,-.2204;-1.7143,2.8287,.4087;-1.9237,3.6795,.0138;-2.1017,2.1099,-.1716;-2.4586,.8203,-1.0986;-2.9656,.1069,-.6578;-1.6209,.391,-1.3285;.2774,-1.3037,.1216;-.7144,-2.3034,.0827;.1139,-.4204,-.9919;1.5513,-1.9143,.0345; 0.7951303 0.5767157 0.3944803 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= 326 RedAO= T EigKep= 1.63D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 336 336 336 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.029646264697 -860.029646265 1 8.574146592331e+02 -3.658940917637e+03 1.132241137822e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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. 7787 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1439845617. 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= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.80D-14 1.28D-09 XBig12= 3.54D+01 1.03D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.80D-14 1.28D-09 XBig12= 2.46D+00 1.85D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 2.38D-02 1.16D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 1.05D-04 8.97D-04. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 2.24D-07 3.14D-05. 51 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 2.60D-10 2.26D-06. 4 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 2.28D-13 4.09D-08. 1 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 2.23D-16 2.36D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 431 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 81.808 -0.635 78.124 -0.338 -1.179 65.686 91.331 -0.608 91.177 -0.198 -1.344 82.254 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4212.300S Tue Apr 25 03:34:29 2023 -24.65807 -24.64859 -24.64842 -19.19049 -19.14983 -19.14901 -19.14691 -19.14150 -19.13696 -19.12686 -6.86693 -1.20713 -1.16639 -1.16136 -1.09837 -1.04556 -1.03963 -1.03071 -1.02821 -1.02569 -1.01141 -0.60152 -0.59293 -0.59109 -0.56727 -0.56476 -0.55893 -0.55274 -0.54007 -0.52617 -0.51110 -0.50731 -0.46735 -0.44355 -0.43583 -0.43088 -0.42331 -0.42196 -0.41131 -0.40629 -0.40073 -0.39427 -0.38205 -0.37763 -0.37333 -0.34906 -0.34764 -0.34081 -0.33729 -0.33023 -0.32542 -0.01651 0.00554 0.01374 0.02211 0.04623 0.05402 0.07617 0.09121 0.09396 0.10099 0.10747 0.11304 0.12376 0.13392 0.13725 0.14377 0.14613 0.15518 0.16414 0.16600 0.17086 0.17566 0.18455 0.19138 0.19899 0.20369 0.20916 0.21810 0.22290 0.22715 0.23091 0.24055 0.24675 0.25047 0.25517 0.26141 0.26508 0.27775 0.28158 0.28339 0.29080 0.29228 0.29786 0.31555 0.31997 0.32256 0.32694 0.34492 0.35513 0.36204 0.36753 0.37392 0.37618 0.38469 0.40138 0.42579 0.43602 0.45155 0.47771 0.48521 0.49189 0.49396 0.50728 0.52269 0.52616 0.53267 0.54627 0.55615 0.56332 0.56981 0.57455 0.59705 0.61145 0.62086 0.62868 0.63928 0.64368 0.65552 0.69449 0.77029 0.90488 0.93071 0.94551 0.95493 0.96164 0.96946 0.97099 0.97747 0.99043 0.99288 0.99863 1.01568 1.02221 1.04392 1.05093 1.06277 1.07620 1.08091 1.08981 1.09568 1.10660 1.12296 1.17954 1.21645 1.23066 1.25096 1.25745 1.27192 1.28536 1.29911 1.30596 1.30985 1.32007 1.34314 1.35545 1.35900 1.36767 1.37340 1.37734 1.38368 1.40188 1.40528 1.41540 1.42504 1.42955 1.45566 1.45995 1.48316 1.48955 1.50108 1.50976 1.52542 1.54717 1.55359 1.57013 1.59146 1.60476 1.61499 1.65703 1.66401 1.66683 1.70118 1.71397 1.75963 1.76110 1.80071 1.81100 1.85627 1.88225 1.92548 1.98245 2.01159 2.02633 2.03829 2.04594 2.07029 2.12362 2.15903 2.18531 2.20835 2.22839 2.25606 2.26578 2.27784 2.31717 2.34328 2.36493 2.37374 2.39786 2.45562 2.46538 2.47192 2.48967 2.60595 2.61871 2.66086 2.66693 2.69017 2.70060 2.71920 2.74211 2.76360 2.84247 2.86376 3.06047 3.08381 3.08638 3.09103 3.11859 3.12355 3.13341 3.14413 3.15073 3.16006 3.18677 3.20311 3.20792 3.26638 3.28504 3.29707 3.31181 3.32612 3.32800 3.35485 3.49273 3.55028 3.65644 3.67128 3.69996 3.71499 3.74715 3.77936 3.80043 3.80185 3.81465 3.82771 3.83406 3.84982 3.85765 3.87046 3.87984 3.89211 3.89771 3.91440 3.91807 3.93028 3.95433 3.96093 4.08330 4.21567 4.24328 4.36123 4.65119 4.66094 4.94115 4.95177 4.97109 4.97424 5.00368 5.05901 5.11648 5.26028 5.32963 5.37310 5.37499 5.39393 5.43699 5.54771 5.59918 5.63587 5.64409 5.65155 5.66892 5.72140 5.77066 6.32240 6.33406 6.41096 6.41838 6.42198 6.46362 6.52766 6.62508 6.71137 14.54264 49.84420 49.86289 49.87398 49.88206 49.91878 49.92467 49.94130 66.82401 66.84542 66.86605 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.660211 0.467974 0.505109 0.277733 -0.621913 0.299579 -0.806182 0.450154 0.288609 0.308290 -0.618738 0.386737 -0.608891 0.298570 0.274355 -0.709426 0.292650 0.417241 -0.609220 0.376301 0.261569 1.002323 -0.394368 -0.488825 -0.389419 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 16 19 22 23 24 25 O O O O O O O B F F F 0.763027 -0.033725 -0.497892 0.045732 -0.035967 0.000464 0.028651 1.002323 -0.394368 -0.488825 -0.389419 -0.00000 2.30432091e-01 2.60428870e-01 -1.35915804e-03 8.18080718e+01 -6.35362861e-01 7.81244047e+01 -3.38425605e-01 -1.17902739e+00 6.56860163e+01 -7.2210 -2.4645 -0.0010 0.0008 0.0013 3.1758 30.3076 44.4374 45.7544 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.2953 44.4313 45.7452 55.3065 70.4167 74.8104 85.1281 111.5312 121.4381 140.6216 152.6702 196.3133 204.9284 215.6855 223.6733 233.4410 245.2428 263.9872 285.3775 303.4569 343.1696 356.9322 361.3499 372.7245 380.0858 395.7139 468.4895 478.1891 498.6313 510.1271 518.3359 558.7013 565.9327 585.2164 647.8289 652.6401 744.8715 804.9973 815.2179 889.4009 926.4624 979.6417 1004.8901 1030.4531 1045.7932 1089.2993 1186.2062 1449.7617 1636.3399 1638.5665 1653.1613 1707.9035 1723.4948 1756.7820 1789.3299 2553.0964 2613.8625 2863.5372 3125.8014 3454.8111 3540.0438 3648.6468 3679.8903 3758.7613 3774.8668 3884.4101 3888.9220 3889.1149 3893.3782 6.2278 5.9770 7.0971 7.2221 7.8832 5.5234 6.1937 6.6596 5.7240 6.0818 6.4807 6.0593 2.5442 1.2826 1.3635 1.3905 2.7195 3.5987 1.4520 5.8482 1.4963 2.4165 4.4019 1.8658 1.9965 4.0088 1.1840 1.2563 3.1435 8.5596 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0.000008360 0.000001264 0.000002825 0.000022789 -0.000028329 0.000017939 -0.000006319 0.000000324 -0.000008243 0.000002962 -0.000001031 -0.000007348 -0.000002800 0.000011596 0.000007248 -0.000012075 0.000011709 -0.000007807 -0.000000546 -0.000008823 0.000004146 0.000002133 0.000001837 -0.000000830 -0.000001223 -0.000000829 -0.000005878 0.000001876 0.000001261 0.000001355 0.000003916 0.000006417 0.000001675 -0.000006558 -0.000001227 -0.000004135 -0.000005784 -0.000002735 0.000006897 -0.000003460 0.000002250 -0.000008598 0.000004004 0.000000284 -0.000001294 0.000001137 0.000000642 -0.000026599 -0.000027085 0.000014061 0.000013991 0.000017039 0.000001423 0.000004526 0.000001340 0.000003726 0.000000792 -0.000003172 -0.000011331 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1843,1.8757,-.9214;1.5285,1.8299,.0506;1.756,1.264,-1.517;1.5868,.6282,1.6091;-.3976,2.4672,2.7696;-1.0074,1.7671,2.474;-1.0307,.7073,-.5937;.2451,1.4644,-.8721;-.592,2.6308,3.6967;-1.8842,1.0185,-.9067;1.8254,1.5624,1.5146;1.1574,2.0267,2.0696;-1.0236,-2.8253,-2.0836;-1.488,-2.3654,-1.3633;-1.3437,-3.7319,-2.0693;2.4287,.208,-2.3615;3.3758,.1735,-2.5209;2.1293,-.6972,-2.0542;1.5094,-2.0185,-1.3332;.7117,-2.3992,-1.7564;1.1915,-1.7465,-.4593;-1.1395,-.2541,.4986;-1.9069,-1.3725,.1183;.1924,-.6696,.815;-1.7183,.3325,1.6494; Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1843,1.8757,-.9214;1.5285,1.8299,.0506;1.756,1.264,-1.517;1.5868,.6282,1.6091;-.3976,2.4672,2.7696;-1.0074,1.7671,2.474;-1.0307,.7073,-.5937;.2451,1.4644,-.8721;-.592,2.6308,3.6967;-1.8842,1.0185,-.9067;1.8254,1.5624,1.5146;1.1574,2.0267,2.0696;-1.0236,-2.8253,-2.0836;-1.488,-2.3654,-1.3633;-1.3437,-3.7319,-2.0693;2.4287,.208,-2.3615;3.3758,.1735,-2.5209;2.1293,-.6972,-2.0542;1.5094,-2.0185,-1.3332;.7117,-2.3992,-1.7564;1.1915,-1.7465,-.4593;-1.1395,-.2541,.4986;-1.9069,-1.3725,.1183;.1924,-.6696,.815;-1.7183,.3325,1.6494; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF1 #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 7H2O-BF3/ CONF119 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 809.2809980724 25 25 25 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) -0.0255237546 0.000000 1.032164 0.000000 1.027492 1.682022 0.000000 2.849879 1.968871 3.194572 0.000000 4.059042 3.392542 4.945754 2.943909 0.000000 4.042761 3.508232 4.880284 2.962242 0.974288 0.000000 2.525605 2.867923 2.987939 3.421986 3.848405 3.245764 0.000000 1.026498 1.622408 1.654914 2.942094 3.831581 3.585665 1.509409 0.000000 5.005205 4.293273 5.879066 3.621529 0.961262 1.553491 4.722302 4.789089 0.000000 3.186030 3.636153 3.699169 4.304590 4.221817 3.571888 0.960902 2.175780 5.045813 0.000000 2.538362 1.517567 3.047001 0.968792 2.708455 2.997845 3.651515 2.864168 3.427391 4.463159 0.000000 2.994904 2.062236 3.715290 1.533708 1.761276 2.217432 3.690762 3.130829 2.464289 4.373310 0.984840 0.000000 5.322122 5.721782 4.976901 5.690058 7.208034 6.470111 3.833889 4.634494 7.960308 4.111031 6.349439 6.748871 0.000000 5.032194 5.357093 4.870230 5.220224 6.451618 5.659812 3.200380 4.232221 7.167120 3.437455 5.889638 6.170306 0.972612 0.000000 6.257337 6.608900 5.905307 6.413210 7.920811 7.141044 4.688478 5.564103 8.619493 4.920419 7.135635 7.519812 0.961602 1.544912 0.000000 2.530545 3.042839 1.510252 4.080577 6.278556 6.133480 3.916835 2.926566 7.189998 4.623292 4.149968 4.955632 4.604006 4.791575 5.462605 0.000000 3.202927 3.573308 2.195662 4.523749 6.891249 6.833819 4.839031 3.766465 7.774326 5.566689 4.540676 5.424777 5.342229 5.607378 6.142553 0.961070 0.000000 2.965789 3.343181 2.067390 3.933258 6.298199 6.034549 3.753755 3.101554 7.180043 4.513154 4.234838 5.036800 3.804024 4.042866 4.612149 1.001738 1.590542 0.000000 3.929422 4.089666 3.296893 3.958303 6.371142 5.929606 3.798544 3.733859 7.164610 4.574103 4.586108 5.297786 2.762309 3.017564 3.408551 2.619164 3.114347 1.627888 0.000000 4.381226 4.670892 3.816615 4.610573 6.737734 6.181417 3.746705 3.990823 7.532358 4.375109 5.256755 5.867290 1.816612 2.234820 2.469640 3.179871 3.781612 2.234928 0.979972 0.000000 3.651533 3.628179 3.240403 3.173857 5.541275 5.077830 3.313139 3.372762 6.293878 4.159951 3.904641 4.542342 2.951101 2.894796 3.600230 2.994863 3.564825 2.127015 0.968941 1.529314 0.000000 3.457239 3.414974 3.840721 3.073155 3.621169 2.829265 1.459213 2.597921 4.341600 2.036885 3.622485 3.597968 3.645904 2.836526 4.328009 4.596329 5.448754 4.171132 3.672324 3.621326 2.928904 0.000000 4.602986 4.697049 4.800215 4.293181 4.904186 4.026938 2.366504 3.695954 5.528158 2.601560 4.949098 4.975155 2.781879 1.832007 3.266396 5.238798 6.104331 4.633191 3.767680 3.380194 3.173861 1.408746 0.000000 3.236892 2.935448 3.409041 2.063741 3.742752 3.182701 2.318719 2.720862 4.451066 3.182224 2.852657 3.126509 3.811515 3.231789 4.478493 3.982618 4.687532 3.461826 2.858098 3.142173 1.944588 1.430721 2.320966 0.000000 4.173204 3.916671 4.792116 3.318521 2.748794 1.800981 2.375946 3.390329 3.277475 2.651764 3.753479 3.363962 4.938584 4.050684 5.521666 5.770673 6.585362 5.438815 4.984125 4.996681 4.151557 1.415388 2.299386 2.313316 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5684,1.9951,1.1142;1.2052,1.9779,.302;-.3257,2.4207,.8401;1.4787,1.0667,-1.4218;3.7367,-.2502,-.0675;3.0846,-.97,.0093;.1571,-.4878,1.3254;.3884,1.0037,1.3101;4.5276,-.6331,-.4572;.2143,-1.0021,2.1351;2.0429,1.6802,-.9279;2.8128,1.1242,-.6673;-3.3648,-1.4624,.1657;-2.4952,-1.8949,.2174;-3.961,-2.1106,-.2204;-1.7143,2.8287,.4087;-1.9237,3.6795,.0138;-2.1017,2.1099,-.1716;-2.4586,.8203,-1.0986;-2.9656,.1069,-.6578;-1.6209,.391,-1.3285;.2774,-1.3037,.1216;-.7144,-2.3034,.0827;.1139,-.4204,-.9919;1.5513,-1.9143,.0345; 0.7951303 0.5767157 0.3944803 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= 326 RedAO= T EigKep= 1.63D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 336 336 336 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.029646264682 -860.029646265 1 8.574146588500e+02 -3.658940917676e+03 1.132241138243e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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. PT48.200S Tue Apr 25 03:34:35 2023 -24.65807 -24.64859 -24.64842 -19.19049 -19.14983 -19.14901 -19.14691 -19.14150 -19.13696 -19.12686 -6.86693 -1.20713 -1.16639 -1.16136 -1.09837 -1.04556 -1.03963 -1.03071 -1.02821 -1.02569 -1.01141 -0.60152 -0.59293 -0.59109 -0.56727 -0.56476 -0.55893 -0.55274 -0.54007 -0.52617 -0.51110 -0.50731 -0.46735 -0.44355 -0.43583 -0.43088 -0.42331 -0.42196 -0.41131 -0.40629 -0.40073 -0.39427 -0.38205 -0.37763 -0.37333 -0.34906 -0.34764 -0.34081 -0.33729 -0.33023 -0.32542 -0.01651 0.00554 0.01374 0.02211 0.04623 0.05402 0.07617 0.09121 0.09396 0.10099 0.10747 0.11304 0.12376 0.13392 0.13725 0.14377 0.14613 0.15518 0.16414 0.16600 0.17086 0.17566 0.18455 0.19138 0.19899 0.20369 0.20916 0.21810 0.22290 0.22715 0.23091 0.24055 0.24675 0.25047 0.25517 0.26141 0.26508 0.27775 0.28158 0.28339 0.29080 0.29228 0.29786 0.31555 0.31997 0.32256 0.32694 0.34492 0.35513 0.36204 0.36753 0.37392 0.37618 0.38469 0.40138 0.42579 0.43602 0.45155 0.47771 0.48521 0.49189 0.49396 0.50728 0.52269 0.52616 0.53267 0.54627 0.55615 0.56332 0.56981 0.57455 0.59705 0.61145 0.62086 0.62868 0.63928 0.64368 0.65552 0.69449 0.77029 0.90488 0.93071 0.94551 0.95493 0.96164 0.96946 0.97099 0.97747 0.99043 0.99288 0.99863 1.01568 1.02221 1.04392 1.05093 1.06277 1.07620 1.08091 1.08981 1.09568 1.10660 1.12296 1.17954 1.21645 1.23066 1.25096 1.25745 1.27192 1.28536 1.29911 1.30596 1.30985 1.32007 1.34314 1.35545 1.35900 1.36767 1.37340 1.37734 1.38368 1.40188 1.40528 1.41540 1.42504 1.42955 1.45566 1.45995 1.48316 1.48955 1.50108 1.50976 1.52542 1.54717 1.55359 1.57013 1.59146 1.60476 1.61499 1.65703 1.66401 1.66683 1.70118 1.71397 1.75963 1.76110 1.80071 1.81100 1.85627 1.88225 1.92548 1.98245 2.01159 2.02633 2.03829 2.04594 2.07029 2.12362 2.15903 2.18531 2.20835 2.22839 2.25606 2.26578 2.27784 2.31717 2.34328 2.36493 2.37374 2.39786 2.45562 2.46538 2.47192 2.48967 2.60595 2.61871 2.66086 2.66693 2.69017 2.70060 2.71920 2.74211 2.76360 2.84247 2.86376 3.06047 3.08381 3.08638 3.09103 3.11859 3.12355 3.13341 3.14413 3.15073 3.16006 3.18677 3.20311 3.20792 3.26638 3.28504 3.29707 3.31181 3.32612 3.32800 3.35485 3.49273 3.55028 3.65644 3.67128 3.69996 3.71499 3.74715 3.77936 3.80043 3.80185 3.81465 3.82771 3.83406 3.84982 3.85765 3.87046 3.87984 3.89211 3.89771 3.91440 3.91807 3.93028 3.95433 3.96093 4.08330 4.21567 4.24328 4.36123 4.65119 4.66094 4.94115 4.95177 4.97109 4.97424 5.00368 5.05901 5.11648 5.26028 5.32963 5.37310 5.37499 5.39393 5.43699 5.54771 5.59918 5.63587 5.64409 5.65154 5.66892 5.72140 5.77066 6.32240 6.33406 6.41096 6.41838 6.42198 6.46362 6.52766 6.62508 6.71137 14.54264 49.84420 49.86289 49.87398 49.88206 49.91878 49.92467 49.94130 66.82401 66.84542 66.86605 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.660211 0.467974 0.505109 0.277733 -0.621913 0.299579 -0.806182 0.450154 0.288609 0.308290 -0.618738 0.386737 -0.608891 0.298570 0.274355 -0.709426 0.292650 0.417241 -0.609219 0.376301 0.261569 1.002323 -0.394368 -0.488825 -0.389419 -0.00000 0.5857 0.6619 -0.0035 0.8839 -58.5894 -63.2211 -67.7158 -1.4139 -0.3475 -1.7384 4.5860 -0.0457 -4.5403 -1.4139 -0.3475 -1.7384 37.7884 32.8343 9.8238 -39.5809 -46.3806 -29.3010 9.4353 -16.6570 -4.8133 -0.2262 -1335.3370 -981.1068 -281.9320 9.8488 -44.2651 -55.2088 -14.6509 -7.5306 -16.9671 -381.6088 -381.5439 -257.6353 43.5638 33.0332 -2.3014 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 25-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF119 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0296463 RMSD=1.790e-09 Dipole=0.2077701,0.2651343,0.0863678 Quadrupole=0.3799182,-0.9719863,0.5920681,-0.0811412,-1.3275933,3.4443973 PG=C01 [X(B1F3H14O7)] 0 1.1842683064 1.8757061745 -0.9214056192 0 1.5285175155 1.8298723358 0.0505794276 0 1.7559638313 1.2639915683 -1.5169805511 0 1.5867758748 0.6281840109 1.6091059623 0 -0.3976396984 2.4671904155 2.7696020743 0 -1.0073755526 1.7671316247 2.4740066681 0 -1.0306968258 0.7072664922 -0.5937488797 0 0.2450814942 1.4643685964 -0.8721374828 0 -0.592016763 2.6307669925 3.6966866721 0 -1.8842440067 1.0184984687 -0.9066786473 0 1.8254052174 1.5623572242 1.5145823158 0 1.1573559923 2.026694839 2.0695687021 0 -1.0236336526 -2.8253047346 -2.083580736 0 -1.4879901198 -2.3653725462 -1.363296148 0 -1.3437469711 -3.7319476708 -2.0692837866 0 2.4286944483 0.2080204471 -2.3615045691 0 3.3758270348 0.1735142315 -2.520890713 0 2.129268117 -0.6971724249 -2.0541779794 0 1.5094230144 -2.0185292192 -1.3331869073 0 0.7117215986 -2.3991731199 -1.7564211854 0 1.1914730471 -1.7464580791 -0.4592694518 0 -1.1395402044 -0.2540561301 0.4986400889 0 -1.9069184536 -1.3725432826 0.1182695582 0 0.1924468678 -0.6696124198 0.8150031581 0 -1.7182994204 0.3324891804 1.6494330334 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1843,1.8757,-.9214;1.5285,1.8299,.0506;1.756,1.264,-1.517;1.5868,.6282,1.6091;-.3976,2.4672,2.7696;-1.0074,1.7671,2.474;-1.0307,.7073,-.5937;.2451,1.4644,-.8721;-.592,2.6308,3.6967;-1.8842,1.0185,-.9067;1.8254,1.5624,1.5146;1.1574,2.0267,2.0696;-1.0236,-2.8253,-2.0836;-1.488,-2.3654,-1.3633;-1.3437,-3.7319,-2.0693;2.4287,.208,-2.3615;3.3758,.1735,-2.5209;2.1293,-.6972,-2.0542;1.5094,-2.0185,-1.3332;.7117,-2.3992,-1.7564;1.1915,-1.7465,-.4593;-1.1395,-.2541,.4986;-1.9069,-1.3725,.1183;.1924,-.6696,.815;-1.7183,.3325,1.6494; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF1 #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 7H2O-BF3/ CONF119 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 809.2809980724 25 25 25 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) -0.0255237546 0.000000 1.032164 0.000000 1.027492 1.682022 0.000000 2.849879 1.968871 3.194572 0.000000 4.059042 3.392542 4.945754 2.943909 0.000000 4.042761 3.508232 4.880284 2.962242 0.974288 0.000000 2.525605 2.867923 2.987939 3.421986 3.848405 3.245764 0.000000 1.026498 1.622408 1.654914 2.942094 3.831581 3.585665 1.509409 0.000000 5.005205 4.293273 5.879066 3.621529 0.961262 1.553491 4.722302 4.789089 0.000000 3.186030 3.636153 3.699169 4.304590 4.221817 3.571888 0.960902 2.175780 5.045813 0.000000 2.538362 1.517567 3.047001 0.968792 2.708455 2.997845 3.651515 2.864168 3.427391 4.463159 0.000000 2.994904 2.062236 3.715290 1.533708 1.761276 2.217432 3.690762 3.130829 2.464289 4.373310 0.984840 0.000000 5.322122 5.721782 4.976901 5.690058 7.208034 6.470111 3.833889 4.634494 7.960308 4.111031 6.349439 6.748871 0.000000 5.032194 5.357093 4.870230 5.220224 6.451618 5.659812 3.200380 4.232221 7.167120 3.437455 5.889638 6.170306 0.972612 0.000000 6.257337 6.608900 5.905307 6.413210 7.920811 7.141044 4.688478 5.564103 8.619493 4.920419 7.135635 7.519812 0.961602 1.544912 0.000000 2.530545 3.042839 1.510252 4.080577 6.278556 6.133480 3.916835 2.926566 7.189998 4.623292 4.149968 4.955632 4.604006 4.791575 5.462605 0.000000 3.202927 3.573308 2.195662 4.523749 6.891249 6.833819 4.839031 3.766465 7.774326 5.566689 4.540676 5.424777 5.342229 5.607378 6.142553 0.961070 0.000000 2.965789 3.343181 2.067390 3.933258 6.298199 6.034549 3.753755 3.101554 7.180043 4.513154 4.234838 5.036800 3.804024 4.042866 4.612149 1.001738 1.590542 0.000000 3.929422 4.089666 3.296893 3.958303 6.371142 5.929606 3.798544 3.733859 7.164610 4.574103 4.586108 5.297786 2.762309 3.017564 3.408551 2.619164 3.114347 1.627888 0.000000 4.381226 4.670892 3.816615 4.610573 6.737734 6.181417 3.746705 3.990823 7.532358 4.375109 5.256755 5.867290 1.816612 2.234820 2.469640 3.179871 3.781612 2.234928 0.979972 0.000000 3.651533 3.628179 3.240403 3.173857 5.541275 5.077830 3.313139 3.372762 6.293878 4.159951 3.904641 4.542342 2.951101 2.894796 3.600230 2.994863 3.564825 2.127015 0.968941 1.529314 0.000000 3.457239 3.414974 3.840721 3.073155 3.621169 2.829265 1.459213 2.597921 4.341600 2.036885 3.622485 3.597968 3.645904 2.836526 4.328009 4.596329 5.448754 4.171132 3.672324 3.621326 2.928904 0.000000 4.602986 4.697049 4.800215 4.293181 4.904186 4.026938 2.366504 3.695954 5.528158 2.601560 4.949098 4.975155 2.781879 1.832007 3.266396 5.238798 6.104331 4.633191 3.767680 3.380194 3.173861 1.408746 0.000000 3.236892 2.935448 3.409041 2.063741 3.742752 3.182701 2.318719 2.720862 4.451066 3.182224 2.852657 3.126509 3.811515 3.231789 4.478493 3.982618 4.687532 3.461826 2.858098 3.142173 1.944588 1.430721 2.320966 0.000000 4.173204 3.916671 4.792116 3.318521 2.748794 1.800981 2.375946 3.390329 3.277475 2.651764 3.753479 3.363962 4.938584 4.050684 5.521666 5.770673 6.585362 5.438815 4.984125 4.996681 4.151557 1.415388 2.299386 2.313316 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5684,1.9951,1.1142;1.2052,1.9779,.302;-.3257,2.4207,.8401;1.4787,1.0667,-1.4218;3.7367,-.2502,-.0675;3.0846,-.97,.0093;.1571,-.4878,1.3254;.3884,1.0037,1.3101;4.5276,-.6331,-.4572;.2143,-1.0021,2.1351;2.0429,1.6802,-.9279;2.8128,1.1242,-.6673;-3.3648,-1.4624,.1657;-2.4952,-1.8949,.2174;-3.961,-2.1106,-.2204;-1.7143,2.8287,.4087;-1.9237,3.6795,.0138;-2.1017,2.1099,-.1716;-2.4586,.8203,-1.0986;-2.9656,.1069,-.6578;-1.6209,.391,-1.3285;.2774,-1.3037,.1216;-.7144,-2.3034,.0827;.1139,-.4204,-.9919;1.5513,-1.9143,.0345; 0.7951303 0.5767157 0.3944803 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= 326 RedAO= T EigKep= 1.63D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 336 336 336 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.029646264682 -860.029646265 1 8.574146588500e+02 -3.658940917676e+03 1.132241138243e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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 7.6307 162.48 0.0293 0.000 51 52 0.65103 51 53 -0.18148 -859.749222459 2 Singlet-A 7.7291 160.41 0.0219 0.000 49 52 0.45797 49 54 0.11732 50 52 0.46384 50 53 -0.18778 3 Singlet-A 7.7829 159.30 0.0339 0.000 49 52 0.49293 50 52 -0.40753 50 53 0.18842 51 52 -0.13101 4 Singlet-A 7.9073 156.80 0.0456 0.000 48 52 0.60472 48 53 0.33712 5 Singlet-A 8.1884 151.41 0.0246 0.000 47 52 0.66255 47 53 0.12783 47 54 -0.10976 6 Singlet-A 8.2164 150.90 0.0715 0.000 46 52 0.58280 46 53 -0.11549 46 54 -0.20436 46 55 -0.13922 47 52 -0.12184 50 53 0.10732 7 Singlet-A 8.2818 149.71 0.0064 0.000 46 52 0.19488 50 52 -0.27485 50 53 -0.33944 50 55 0.22347 51 52 0.17126 51 53 0.37018 51 55 -0.13294 8 Singlet-A 8.4167 147.31 0.0135 0.000 50 52 0.16013 50 53 0.38963 50 55 -0.15543 51 52 0.11304 51 53 0.50597 51 54 0.11847 9 Singlet-A 8.5070 145.74 0.0146 0.000 50 54 0.12008 51 53 -0.10451 51 54 0.63688 51 55 0.16632 10 Singlet-A 8.5833 144.45 0.0106 0.000 48 52 -0.35744 48 53 0.55523 48 55 0.16138 48 56 0.13950 11 Singlet-A 8.6162 143.90 0.0064 0.000 49 52 0.14749 49 53 0.50657 49 54 -0.40913 49 55 0.13133 51 55 0.10208 12 Singlet-A 8.7063 142.41 0.0026 0.000 45 52 -0.13415 49 53 0.45299 49 54 0.42348 49 55 -0.12613 50 54 0.22782 13 Singlet-A 8.7384 141.88 0.0021 0.000 49 54 -0.16539 50 54 0.60221 51 54 -0.15987 51 55 0.23429 14 Singlet-A 8.7555 141.61 0.0016 0.000 45 52 0.15764 46 52 -0.12262 49 54 0.18808 50 54 -0.16919 51 53 0.16334 51 54 -0.13125 51 55 0.55397 15 Singlet-A 8.8215 140.55 0.0240 0.000 45 52 0.65339 45 54 0.10282 50 54 0.12434 51 55 -0.14832 16 Singlet-A 8.8742 139.71 0.0086 0.000 46 52 0.22511 46 53 0.18649 46 54 0.34919 46 55 0.17489 46 56 -0.15368 49 55 -0.12656 50 53 0.20445 50 55 0.38493 17 Singlet-A 8.8952 139.38 0.0013 0.000 46 52 -0.16800 46 53 -0.12763 46 54 -0.28495 46 55 -0.15000 46 56 0.11590 49 55 0.10351 50 53 0.27197 50 55 0.45821 18 Singlet-A 8.9331 138.79 0.0038 0.000 44 52 -0.15506 47 52 -0.13677 47 53 0.64594 47 55 0.14445 19 Singlet-A 8.9950 137.84 0.0033 0.000 44 52 0.64538 47 53 0.15769 48 54 0.12165 49 55 -0.11114 20 Singlet-A 9.0564 136.90 0.0041 0.000 44 52 -0.11581 48 54 0.67610 PT3746.900S Tue Apr 25 03:42:25 2023 -24.65807 -24.64859 -24.64842 -19.19049 -19.14983 -19.14901 -19.14691 -19.14150 -19.13696 -19.12686 -6.86693 -1.20713 -1.16639 -1.16136 -1.09837 -1.04556 -1.03963 -1.03071 -1.02821 -1.02569 -1.01141 -0.60152 -0.59293 -0.59109 -0.56727 -0.56476 -0.55893 -0.55274 -0.54007 -0.52617 -0.51110 -0.50731 -0.46735 -0.44355 -0.43583 -0.43088 -0.42331 -0.42196 -0.41131 -0.40629 -0.40073 -0.39427 -0.38205 -0.37763 -0.37333 -0.34906 -0.34764 -0.34081 -0.33729 -0.33023 -0.32542 -0.01651 0.00554 0.01374 0.02211 0.04623 0.05402 0.07617 0.09121 0.09396 0.10099 0.10747 0.11304 0.12376 0.13392 0.13725 0.14377 0.14613 0.15518 0.16414 0.16600 0.17086 0.17566 0.18455 0.19138 0.19899 0.20369 0.20916 0.21810 0.22290 0.22715 0.23091 0.24055 0.24675 0.25047 0.25517 0.26141 0.26508 0.27775 0.28158 0.28339 0.29080 0.29228 0.29786 0.31555 0.31997 0.32256 0.32694 0.34492 0.35513 0.36204 0.36753 0.37392 0.37618 0.38469 0.40138 0.42579 0.43602 0.45155 0.47771 0.48521 0.49189 0.49396 0.50728 0.52269 0.52616 0.53267 0.54627 0.55615 0.56332 0.56981 0.57455 0.59705 0.61145 0.62086 0.62868 0.63928 0.64368 0.65552 0.69449 0.77029 0.90488 0.93071 0.94551 0.95493 0.96164 0.96946 0.97099 0.97747 0.99043 0.99288 0.99863 1.01568 1.02221 1.04392 1.05093 1.06277 1.07620 1.08091 1.08981 1.09568 1.10660 1.12296 1.17954 1.21645 1.23066 1.25096 1.25745 1.27192 1.28536 1.29911 1.30596 1.30985 1.32007 1.34314 1.35545 1.35900 1.36767 1.37340 1.37734 1.38368 1.40188 1.40528 1.41540 1.42504 1.42955 1.45566 1.45995 1.48316 1.48955 1.50108 1.50976 1.52542 1.54717 1.55359 1.57013 1.59146 1.60476 1.61499 1.65703 1.66401 1.66683 1.70118 1.71397 1.75963 1.76110 1.80071 1.81100 1.85627 1.88225 1.92548 1.98245 2.01159 2.02633 2.03829 2.04594 2.07029 2.12362 2.15903 2.18531 2.20835 2.22839 2.25606 2.26578 2.27784 2.31717 2.34328 2.36493 2.37374 2.39786 2.45562 2.46538 2.47192 2.48967 2.60595 2.61871 2.66086 2.66693 2.69017 2.70060 2.71920 2.74211 2.76360 2.84247 2.86376 3.06047 3.08381 3.08638 3.09103 3.11859 3.12355 3.13341 3.14413 3.15073 3.16006 3.18677 3.20311 3.20792 3.26638 3.28504 3.29707 3.31181 3.32612 3.32800 3.35485 3.49273 3.55028 3.65644 3.67128 3.69996 3.71499 3.74715 3.77936 3.80043 3.80185 3.81465 3.82771 3.83406 3.84982 3.85765 3.87046 3.87984 3.89211 3.89771 3.91440 3.91807 3.93028 3.95433 3.96093 4.08330 4.21567 4.24328 4.36123 4.65119 4.66094 4.94115 4.95177 4.97109 4.97424 5.00368 5.05901 5.11648 5.26028 5.32963 5.37310 5.37499 5.39393 5.43699 5.54771 5.59918 5.63587 5.64409 5.65154 5.66892 5.72140 5.77066 6.32240 6.33406 6.41096 6.41838 6.42198 6.46362 6.52766 6.62508 6.71137 14.54264 49.84420 49.86289 49.87398 49.88206 49.91878 49.92467 49.94130 66.82401 66.84542 66.86605 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.660211 0.467974 0.505109 0.277733 -0.621913 0.299579 -0.806182 0.450154 0.288609 0.308290 -0.618738 0.386737 -0.608891 0.298570 0.274355 -0.709426 0.292650 0.417241 -0.609219 0.376301 0.261569 1.002323 -0.394368 -0.488825 -0.389419 -0.00000 0.5857 0.6619 -0.0035 0.8839 -58.5894 -63.2211 -67.7158 -1.4139 -0.3475 -1.7384 4.5860 -0.0457 -4.5403 -1.4139 -0.3475 -1.7384 37.7884 32.8343 9.8238 -39.5809 -46.3806 -29.3010 9.4353 -16.6570 -4.8133 -0.2262 -1335.3370 -981.1068 -281.9320 9.8488 -44.2651 -55.2088 -14.6509 -7.5306 -16.9671 -381.6088 -381.5439 -257.6353 43.5638 33.0332 -2.3014 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 25-Apr-2023 0 Electronic spectrum 7H2O-BF3/CONF119 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0296463 RMSD=1.790e-09 PG=C01 [X(B1F3H14O7)] 0 1.1842683064 1.8757061745 -0.9214056192 0 1.5285175155 1.8298723358 0.0505794276 0 1.7559638313 1.2639915683 -1.5169805511 0 1.5867758748 0.6281840109 1.6091059623 0 -0.3976396984 2.4671904155 2.7696020743 0 -1.0073755526 1.7671316247 2.4740066681 0 -1.0306968258 0.7072664922 -0.5937488797 0 0.2450814942 1.4643685964 -0.8721374828 0 -0.592016763 2.6307669925 3.6966866721 0 -1.8842440067 1.0184984687 -0.9066786473 0 1.8254052174 1.5623572242 1.5145823158 0 1.1573559923 2.026694839 2.0695687021 0 -1.0236336526 -2.8253047346 -2.083580736 0 -1.4879901198 -2.3653725462 -1.363296148 0 -1.3437469711 -3.7319476708 -2.0692837866 0 2.4286944483 0.2080204471 -2.3615045691 0 3.3758270348 0.1735142315 -2.520890713 0 2.129268117 -0.6971724249 -2.0541779794 0 1.5094230144 -2.0185292192 -1.3331869073 0 0.7117215986 -2.3991731199 -1.7564211854 0 1.1914730471 -1.7464580791 -0.4592694518 0 -1.1395402044 -0.2540561301 0.4986400889 0 -1.9069184536 -1.3725432826 0.1182695582 0 0.1924468678 -0.6696124198 0.8150031581 0 -1.7182994204 0.3324891804 1.6494330334 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1843,1.8757,-.9214;1.5285,1.8299,.0506;1.756,1.264,-1.517;1.5868,.6282,1.6091;-.3976,2.4672,2.7696;-1.0074,1.7671,2.474;-1.0307,.7073,-.5937;.2451,1.4644,-.8721;-.592,2.6308,3.6967;-1.8842,1.0185,-.9067;1.8254,1.5624,1.5146;1.1574,2.0267,2.0696;-1.0236,-2.8253,-2.0836;-1.488,-2.3654,-1.3633;-1.3437,-3.7319,-2.0693;2.4287,.208,-2.3615;3.3758,.1735,-2.5209;2.1293,-.6972,-2.0542;1.5094,-2.0185,-1.3332;.7117,-2.3992,-1.7564;1.1915,-1.7465,-.4593;-1.1395,-.2541,.4986;-1.9069,-1.3725,.1183;.1924,-.6696,.815;-1.7183,.3325,1.6494; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF1 #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 7H2O-BF3/ CONF119 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 621 A 555 A 555 792 621 51 51 809.2809980724 25 25 25 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) -0.0255237546 0.000000 1.032164 0.000000 1.027492 1.682022 0.000000 2.849879 1.968871 3.194572 0.000000 4.059042 3.392542 4.945754 2.943909 0.000000 4.042761 3.508232 4.880284 2.962242 0.974288 0.000000 2.525605 2.867923 2.987939 3.421986 3.848405 3.245764 0.000000 1.026498 1.622408 1.654914 2.942094 3.831581 3.585665 1.509409 0.000000 5.005205 4.293273 5.879066 3.621529 0.961262 1.553491 4.722302 4.789089 0.000000 3.186030 3.636153 3.699169 4.304590 4.221817 3.571888 0.960902 2.175780 5.045813 0.000000 2.538362 1.517567 3.047001 0.968792 2.708455 2.997845 3.651515 2.864168 3.427391 4.463159 0.000000 2.994904 2.062236 3.715290 1.533708 1.761276 2.217432 3.690762 3.130829 2.464289 4.373310 0.984840 0.000000 5.322122 5.721782 4.976901 5.690058 7.208034 6.470111 3.833889 4.634494 7.960308 4.111031 6.349439 6.748871 0.000000 5.032194 5.357093 4.870230 5.220224 6.451618 5.659812 3.200380 4.232221 7.167120 3.437455 5.889638 6.170306 0.972612 0.000000 6.257337 6.608900 5.905307 6.413210 7.920811 7.141044 4.688478 5.564103 8.619493 4.920419 7.135635 7.519812 0.961602 1.544912 0.000000 2.530545 3.042839 1.510252 4.080577 6.278556 6.133480 3.916835 2.926566 7.189998 4.623292 4.149968 4.955632 4.604006 4.791575 5.462605 0.000000 3.202927 3.573308 2.195662 4.523749 6.891249 6.833819 4.839031 3.766465 7.774326 5.566689 4.540676 5.424777 5.342229 5.607378 6.142553 0.961070 0.000000 2.965789 3.343181 2.067390 3.933258 6.298199 6.034549 3.753755 3.101554 7.180043 4.513154 4.234838 5.036800 3.804024 4.042866 4.612149 1.001738 1.590542 0.000000 3.929422 4.089666 3.296893 3.958303 6.371142 5.929606 3.798544 3.733859 7.164610 4.574103 4.586108 5.297786 2.762309 3.017564 3.408551 2.619164 3.114347 1.627888 0.000000 4.381226 4.670892 3.816615 4.610573 6.737734 6.181417 3.746705 3.990823 7.532358 4.375109 5.256755 5.867290 1.816612 2.234820 2.469640 3.179871 3.781612 2.234928 0.979972 0.000000 3.651533 3.628179 3.240403 3.173857 5.541275 5.077830 3.313139 3.372762 6.293878 4.159951 3.904641 4.542342 2.951101 2.894796 3.600230 2.994863 3.564825 2.127015 0.968941 1.529314 0.000000 3.457239 3.414974 3.840721 3.073155 3.621169 2.829265 1.459213 2.597921 4.341600 2.036885 3.622485 3.597968 3.645904 2.836526 4.328009 4.596329 5.448754 4.171132 3.672324 3.621326 2.928904 0.000000 4.602986 4.697049 4.800215 4.293181 4.904186 4.026938 2.366504 3.695954 5.528158 2.601560 4.949098 4.975155 2.781879 1.832007 3.266396 5.238798 6.104331 4.633191 3.767680 3.380194 3.173861 1.408746 0.000000 3.236892 2.935448 3.409041 2.063741 3.742752 3.182701 2.318719 2.720862 4.451066 3.182224 2.852657 3.126509 3.811515 3.231789 4.478493 3.982618 4.687532 3.461826 2.858098 3.142173 1.944588 1.430721 2.320966 0.000000 4.173204 3.916671 4.792116 3.318521 2.748794 1.800981 2.375946 3.390329 3.277475 2.651764 3.753479 3.363962 4.938584 4.050684 5.521666 5.770673 6.585362 5.438815 4.984125 4.996681 4.151557 1.415388 2.299386 2.313316 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5684,1.9951,1.1142;1.2052,1.9779,.302;-.3257,2.4207,.8401;1.4787,1.0667,-1.4218;3.7367,-.2502,-.0675;3.0846,-.97,.0093;.1571,-.4878,1.3254;.3884,1.0037,1.3101;4.5276,-.6331,-.4572;.2143,-1.0021,2.1351;2.0429,1.6802,-.9279;2.8128,1.1242,-.6673;-3.3648,-1.4624,.1657;-2.4952,-1.8949,.2174;-3.961,-2.1106,-.2204;-1.7143,2.8287,.4087;-1.9237,3.6795,.0138;-2.1017,2.1099,-.1716;-2.4586,.8203,-1.0986;-2.9656,.1069,-.6578;-1.6209,.391,-1.3285;.2774,-1.3037,.1216;-.7144,-2.3034,.0827;.1139,-.4204,-.9919;1.5513,-1.9143,.0345; 0.7951303 0.5767157 0.3944803 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= 555 RedAO= T EigKep= 4.43D-05 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 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= 615 611 614 614 615 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.035278940456 -860.073794366728 -0.038515426272 -860.073990711122 -0.000196344394 -860.074264227564 -0.000273516442 -860.074279857832 -0.000015630268 -860.074281099744 -0.000001241913 -860.074281158445 -0.000000058701 -860.074281170598 -0.000000012153 -860.074281170716 -0.000000000118 -860.074281170754 -0.000000000038 -860.074281171 10 8.572770407287e+02 -3.659155526482e+03 1.132548730265e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323838584 LenY= 11323452322 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. PT1567.600S Tue Apr 25 03:45:41 2023 -24.65396 -24.64552 -24.64533 -19.18890 -19.14879 -19.14836 -19.14513 -19.13790 -19.13554 -19.12588 -6.85505 -1.20179 -1.16162 -1.15698 -1.09578 -1.04295 -1.03755 -1.02769 -1.02541 -1.02145 -1.00909 -0.59889 -0.58859 -0.58751 -0.56392 -0.56271 -0.55587 -0.54982 -0.53719 -0.52258 -0.50678 -0.50280 -0.46557 -0.44198 -0.43447 -0.42833 -0.42180 -0.41964 -0.41027 -0.40476 -0.39886 -0.39246 -0.38114 -0.37545 -0.37077 -0.34901 -0.34719 -0.33974 -0.33523 -0.32960 -0.32487 -0.01622 0.00580 0.01337 0.02126 0.04543 0.05301 0.07487 0.08971 0.09306 0.10000 0.10633 0.11142 0.12281 0.13212 0.13492 0.14129 0.14365 0.15446 0.16202 0.16423 0.16773 0.17141 0.18239 0.18796 0.19486 0.19754 0.20491 0.21468 0.21970 0.22257 0.22787 0.23645 0.23853 0.24446 0.24948 0.25467 0.25915 0.26801 0.27427 0.27524 0.28336 0.28824 0.29480 0.30307 0.30376 0.31245 0.32097 0.32996 0.33466 0.34703 0.35482 0.36867 0.37029 0.37421 0.39179 0.40558 0.41574 0.42756 0.43334 0.44349 0.46327 0.46567 0.47076 0.48113 0.48244 0.48790 0.50139 0.50872 0.51732 0.52187 0.53243 0.53936 0.55209 0.55640 0.55702 0.57226 0.58983 0.60243 0.60517 0.61664 0.62841 0.63803 0.64487 0.66037 0.66894 0.68317 0.69406 0.70016 0.70357 0.71452 0.72696 0.74110 0.74547 0.76377 0.77665 0.79264 0.79458 0.81065 0.82759 0.83022 0.83710 0.84561 0.86072 0.87624 0.88369 0.88658 0.89753 0.90630 0.91122 0.92422 0.92662 0.93277 0.95756 0.96746 0.97249 0.98252 0.98946 1.00211 1.00450 1.01120 1.01387 1.02597 1.03915 1.04066 1.05540 1.06005 1.06507 1.08208 1.08650 1.09379 1.10359 1.11362 1.12276 1.12987 1.14034 1.14511 1.15310 1.15964 1.16217 1.17286 1.17911 1.19008 1.19741 1.20439 1.21663 1.23392 1.24000 1.24745 1.26131 1.26924 1.28530 1.28940 1.29574 1.30410 1.32661 1.33777 1.34497 1.34899 1.35337 1.36132 1.37023 1.38756 1.39301 1.40773 1.41174 1.42229 1.43963 1.44685 1.46334 1.46860 1.47770 1.48497 1.49988 1.51028 1.51258 1.53114 1.53459 1.54426 1.54977 1.56876 1.59320 1.60362 1.61127 1.62497 1.63451 1.65356 1.65908 1.66978 1.68209 1.70456 1.72116 1.73356 1.74598 1.75894 1.77303 1.78754 1.79800 1.81824 1.82584 1.84939 1.88307 1.90410 1.91265 1.93505 1.96144 1.98332 2.00238 2.02851 2.06186 2.10526 2.11995 2.15286 2.18052 2.21173 2.22026 2.24596 2.27316 2.28617 2.30117 2.32355 2.34210 2.39273 2.48483 2.57067 2.63205 2.65767 2.69873 2.71207 2.73447 2.74654 2.75159 2.77769 2.77801 2.79559 2.80141 2.83425 2.84186 2.88396 2.91281 2.91839 2.94797 2.97462 2.98994 3.04233 3.11632 3.13010 3.15714 3.16197 3.18255 3.19913 3.22038 3.25378 3.26500 3.28487 3.31110 3.31788 3.32594 3.33624 3.34936 3.36128 3.36908 3.37347 3.38208 3.39915 3.40929 3.43284 3.44485 3.44909 3.46523 3.46806 3.47731 3.49553 3.52014 3.54696 3.55103 3.56389 3.57340 3.60306 3.66333 3.69706 3.75230 3.77134 3.78631 3.85432 3.89967 3.90316 3.94463 3.98031 3.99392 3.99962 4.04940 4.06374 4.08173 4.09608 4.10367 4.11438 4.14901 4.16780 4.20713 4.21024 4.21864 4.24080 4.28190 4.30405 4.32671 4.33281 4.33511 4.35104 4.37370 4.60278 4.61970 4.63005 4.63950 4.65973 4.67612 4.68586 4.69782 4.70811 4.72381 4.73740 4.74313 4.75339 4.77012 4.77194 4.79237 4.81199 4.83102 4.86969 4.87769 4.88833 4.90448 4.92271 4.94163 4.96290 4.96692 4.98437 5.00006 5.04736 5.05572 5.07422 5.08952 5.09170 5.10248 5.10775 5.13039 5.13624 5.14586 5.15050 5.16609 5.17376 5.18572 5.19878 5.20715 5.22934 5.23836 5.25792 5.27044 5.27300 5.29773 5.29901 5.31077 5.32220 5.35420 5.36876 5.39182 5.40265 5.42707 5.43220 5.43752 5.44681 5.45301 5.46396 5.47721 5.48592 5.49796 5.52314 5.53771 5.55522 5.56745 5.57813 5.58452 5.59240 5.60194 5.63178 5.63293 5.66535 5.67152 5.73147 5.74522 5.75806 5.78063 5.78154 5.78901 5.83285 5.84997 5.89040 5.90196 5.94588 6.07402 6.43100 6.51096 6.52624 6.54157 6.57875 6.64538 6.64762 6.65155 6.65695 6.67638 6.67930 6.70038 6.71233 6.74499 6.75243 6.77018 6.81834 6.86008 6.86848 6.90275 6.92247 6.95691 6.96121 6.96909 6.99059 7.00881 7.02340 7.03175 7.03864 7.06319 7.08170 7.08824 7.10182 7.14893 7.16243 7.23523 7.35030 7.38005 7.39288 7.45602 7.47124 7.66431 8.05354 8.07827 14.34144 14.35168 14.35596 14.37617 14.37995 14.38527 14.39173 14.40176 14.40455 14.41186 14.42100 14.42828 14.43470 14.43668 14.44711 14.45772 14.46426 14.47211 14.47680 14.47943 14.54328 14.64930 14.65188 14.66235 14.66469 14.67088 14.69792 14.82690 14.86482 14.99200 15.01204 15.05544 15.06307 15.07448 15.08826 16.04190 19.34949 19.36056 19.36860 19.38429 19.39367 19.40373 19.40546 19.42892 19.48246 19.48972 19.52788 19.58495 19.61826 19.63205 19.67389 49.97751 49.99465 50.00067 50.02776 50.04037 50.04977 50.16784 66.99070 67.07058 67.07884 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.809769 0.566008 0.563195 0.279435 -0.634929 0.370318 -0.871636 0.532844 0.243224 0.244052 -0.665897 0.394877 -0.632356 0.369088 0.238927 -0.740221 0.241328 0.500295 -0.677423 0.390575 0.294111 1.222867 -0.467722 -0.418892 -0.532298 -0.00000 0.5364 0.9208 0.0872 1.0692 -57.9360 -62.6590 -67.1762 -1.2650 -0.3511 -1.5821 4.6544 -0.0686 -4.5858 -1.2650 -0.3511 -1.5821 35.6791 33.6010 9.6515 -37.6355 -42.8845 -27.7768 8.9019 -15.5400 -4.4596 -0.2669 -1326.0975 -976.7259 -280.7472 13.1017 -42.5393 -54.6820 -12.8265 -6.8897 -16.2775 -382.4829 -378.2776 -254.6996 42.0484 31.3691 -2.5010 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF119 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0742812 RMSD=2.388e-09 Dipole=0.2791325,0.3141164,0.0190685 Quadrupole=0.2439883,-0.8459219,0.6019336,0.0200621,-1.3103983,3.4424529 PG=C01 [X(B1F3H14O7)] 0 1.1842683064 1.8757061745 -0.9214056192 0 1.5285175155 1.8298723358 0.0505794276 0 1.7559638313 1.2639915683 -1.5169805511 0 1.5867758748 0.6281840109 1.6091059623 0 -0.3976396984 2.4671904155 2.7696020743 0 -1.0073755526 1.7671316247 2.4740066681 0 -1.0306968258 0.7072664922 -0.5937488797 0 0.2450814942 1.4643685964 -0.8721374828 0 -0.592016763 2.6307669925 3.6966866721 0 -1.8842440067 1.0184984687 -0.9066786473 0 1.8254052174 1.5623572242 1.5145823158 0 1.1573559923 2.026694839 2.0695687021 0 -1.0236336526 -2.8253047346 -2.083580736 0 -1.4879901198 -2.3653725462 -1.363296148 0 -1.3437469711 -3.7319476708 -2.0692837866 0 2.4286944483 0.2080204471 -2.3615045691 0 3.3758270348 0.1735142315 -2.520890713 0 2.129268117 -0.6971724249 -2.0541779794 0 1.5094230144 -2.0185292192 -1.3331869073 0 0.7117215986 -2.3991731199 -1.7564211854 0 1.1914730471 -1.7464580791 -0.4592694518 0 -1.1395402044 -0.2540561301 0.4986400889 0 -1.9069184536 -1.3725432826 0.1182695582 0 0.1924468678 -0.6696124198 0.8150031581 0 -1.7182994204 0.3324891804 1.6494330334