Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 7H2O-BF3/ CONF95 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:.5327,1.8761,.9952;.9671,1.305,1.7337;1.2043,2.0006,.1946;1.5406,.8114,3.6695;1.1796,.357,-2.6213;1.038,-.4204,-2.0709;-1.4603,.6018,.0343;-.2928,1.393,.6438;.2714,.6233,-2.8866;-2.3165,.8324,.4065;1.6196,.4727,2.7753;1.2719,-.4611,2.7933;.6,-1.9484,2.7868;1.0813,-2.5001,2.1648;-.2747,-1.8409,2.3782;2.0454,2.1233,-.949;2.9797,1.9688,-.794;1.7504,1.469,-1.6571;-1.4619,.979,-2.8911;-1.5809,1.0609,-1.934;-1.9229,.1631,-3.1034;-1.2656,-.8739,.0244;-1.6557,-1.3936,1.2786;-2.0004,-1.4686,-.9805;.1011,-1.0977,-.1754; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071834/Gau-32679.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071834/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF95/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 7H2O-BF3/ CONF95 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 1 1 1 2 3 4 5 5 5 7 7 7 9 11 12 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 6 9 18 8 10 22 19 12 13 14 15 17 18 20 21 23 24 25 1.0297 1.0524 1.019 1.4844 1.4249 0.9595 0.9629 0.9829 1.5786 1.5364 0.9616 1.4886 1.7694 0.9965 1.6321 0.9606 0.9714 0.9596 1.0083 0.9679 0.9608 1.4125 1.3796 1.3992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 6 9 8 8 10 5 2 2 4 12 12 14 3 3 17 9 9 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 9 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 18 18 10 22 22 19 4 12 12 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 110.0009 109.0377 108.0974 103.7242 105.8265 107.9443 113.5502 114.4431 110.9067 163.7881 114.8268 112.6295 106.5694 108.6409 105.7524 104.0364 115.5479 109.5707 107.0846 97.7626 107.4528 103.3735 108.8259 111.2525 106.694 109.9403 109.7407 110.3206 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 1 1 1 11 5 1 1 1 11 5 2 3 8 12 18 2 3 8 12 18 11 16 7 13 16 11 16 7 13 16 22 19 5 5 7 22 19 5 5 7 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 179.9954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.007 175.5627 178.4515 173.4164 178.5533 180.8346 178.2773 183.8237 176.8197 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 2 2 3 3 3 3 8 8 2 2 8 8 6 18 6 6 9 9 8 8 8 10 10 10 5 5 2 2 4 4 9 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 7 7 7 7 7 7 9 9 11 11 11 11 19 7 7 7 7 11 11 11 11 16 16 16 16 9 9 16 16 16 16 22 22 22 22 22 22 19 19 13 13 13 13 20 10 22 10 22 4 12 4 12 17 18 17 18 19 19 3 17 3 17 23 24 25 23 24 25 20 21 14 15 14 15 21 96.2182 -33.1926 -145.6717 84.9175 132.7244 -104.6593 -109.2366 13.3798 -20.5433 100.1305 -138.743 -18.0692 39.8888 -72.0851 -43.9419 80.4107 65.3391 -170.3083 84.2476 -154.4733 -34.0989 -45.8019 75.4772 -164.1484 19.9595 -86.7524 88.1865 -22.569 -146.3092 102.9353 -110.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 508 337 811.2269086471 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= 1.72D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 34 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00197 0.00299 0.00318 0.00564 0.00723 0.00947 0.01327 0.01505 0.01695 0.01879 0.02472 0.02662 0.02767 0.03165 0.03714 0.04001 0.04332 0.04716 0.05622 0.06352 0.06447 0.06954 0.07255 0.07344 0.08401 0.08920 0.09211 0.09531 0.09932 0.11259 0.11270 0.12023 0.12221 0.12386 0.12952 0.13649 0.14568 0.15117 0.15461 0.16499 0.18516 0.20868 0.22032 0.24638 0.25050 0.28785 0.31150 0.34920 0.38752 0.40988 0.43112 0.44551 0.45579 0.46958 0.48625 0.49632 0.50908 0.53363 0.54508 0.54888 0.55289 0.55378 0.55554 0.55572 0.57153 0.60922 2.42093 5.07422 -6.69118997e-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 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 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 1.93163 1.95617 1.93919 2.87718 2.80128 1.81746 1.83195 1.85460 3.04360 2.87726 1.82063 2.81647 3.46131 1.88191 3.13384 1.81936 1.84387 1.81614 1.89982 1.83575 1.82314 2.68409 2.62514 2.67590 1.93018 1.90609 1.90068 1.79699 1.84915 1.89864 2.00232 1.99658 1.93024 2.76413 2.09488 1.99356 1.87178 1.99487 1.85497 1.83271 2.15232 1.90835 1.89409 1.72009 1.90647 1.79526 1.90997 1.93034 1.85422 1.92791 1.90023 1.93947 3.12261 3.02261 3.09238 3.08968 2.95268 3.12503 3.13803 3.12125 3.22860 3.11267 1.65992 -0.60384 -2.53128 1.48815 2.21487 -1.80718 -1.98613 0.27501 -0.65561 1.60364 -2.73241 -0.47316 0.62393 -1.33244 -0.56891 1.80260 1.31804 -2.59363 1.44837 -2.70703 -0.60049 -0.84462 1.28316 -2.89348 0.37948 -1.48645 1.62649 -0.37085 -2.31933 1.96652 -1.95630 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00000 -0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00002 -0.00003 0.00001 0.00000 -0.00003 -0.00000 0.00000 0.00002 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00002 0.00008 0.00001 0.00001 -0.00020 -0.00001 -0.00000 0.00000 -0.00003 0.00001 0.00001 0.00002 -0.00012 -0.00003 0.00007 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 -0.00005 0.00008 0.00012 -0.00002 0.00020 0.00029 -0.00002 -0.00013 -0.00013 -0.00003 0.00018 -0.00009 0.00002 0.00001 0.00011 -0.00000 -0.00029 -0.00033 0.00005 0.00008 0.00015 0.00003 -0.00004 -0.00001 0.00004 0.00000 0.00001 -0.00001 -0.00002 0.00015 0.00013 0.00001 -0.00022 -0.00005 -0.00006 0.00013 -0.00001 -0.00005 -0.00027 0.00006 -0.00016 0.00018 -0.00047 -0.00035 -0.00032 -0.00020 0.00090 0.00030 0.00070 0.00011 -0.00009 -0.00041 -0.00014 -0.00086 -0.00002 -0.00073 -0.00005 -0.00007 -0.00006 0.00022 0.00020 0.00021 0.00007 -0.00002 0.00032 0.00024 0.00051 0.00043 -0.00018 -0.00003 0.00005 0.00004 0.00008 -0.00011 0.00000 0.00000 0.00003 -0.00010 -0.00013 0.00001 -0.00003 -0.00029 0.00002 -0.00006 0.00001 0.00001 -0.00000 0.00002 0.00000 0.00001 0.00002 0.00001 0.00002 0.00003 0.00002 -0.00006 -0.00001 0.00003 0.00009 -0.00013 0.00003 0.00004 0.00011 0.00011 -0.00003 -0.00002 0.00000 0.00002 0.00001 -0.00026 0.00001 0.00001 -0.00006 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00006 -0.00004 0.00005 -0.00011 -0.00006 0.00011 0.00003 0.00007 -0.00001 0.00000 0.00034 0.00037 0.00038 0.00041 -0.00027 -0.00025 -0.00027 -0.00025 -0.00013 -0.00037 -0.00011 -0.00035 0.00018 0.00012 0.00018 -0.00016 0.00020 -0.00014 -0.00015 -0.00014 -0.00015 -0.00003 -0.00002 -0.00002 0.00046 0.00048 -0.00028 -0.00028 -0.00015 -0.00015 0.00003 -0.00004 0.00014 0.00004 0.00009 -0.00031 -0.00000 0.00000 0.00003 -0.00013 -0.00012 0.00002 -0.00001 -0.00041 -0.00001 0.00002 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00003 -0.00001 0.00000 -0.00002 0.00010 0.00007 -0.00003 0.00023 0.00039 -0.00015 -0.00010 -0.00009 0.00008 0.00028 -0.00012 -0.00001 0.00001 0.00013 0.00001 -0.00055 -0.00032 0.00006 0.00002 0.00014 0.00003 -0.00004 0.00000 0.00003 0.00001 0.00001 -0.00001 0.00004 0.00011 0.00018 -0.00010 -0.00028 0.00006 -0.00003 0.00019 -0.00002 -0.00005 0.00006 0.00043 0.00022 0.00059 -0.00075 -0.00060 -0.00059 -0.00045 0.00076 -0.00008 0.00059 -0.00025 0.00009 -0.00030 0.00004 -0.00102 0.00019 -0.00087 -0.00019 -0.00021 -0.00020 0.00019 0.00018 0.00019 0.00053 0.00046 0.00004 -0.00004 0.00036 0.00028 -0.00016 1.93158 1.95631 1.93923 2.87727 2.80097 1.81745 1.83196 1.85464 3.04348 2.87714 1.82064 2.81646 3.46090 1.88190 3.13386 1.81936 1.84386 1.81614 1.89984 1.83574 1.82313 2.68412 2.62512 2.67590 1.93016 1.90619 1.90075 1.79696 1.84937 1.89903 2.00217 1.99648 1.93015 2.76421 2.09516 1.99345 1.87177 1.99488 1.85510 1.83273 2.15176 1.90802 1.89415 1.72011 1.90661 1.79529 1.90994 1.93034 1.85425 1.92792 1.90024 1.93947 3.12265 3.02272 3.09256 3.08958 2.95241 3.12509 3.13800 3.12144 3.22858 3.11261 1.65998 -0.60341 -2.53106 1.48874 2.21412 -1.80778 -1.98672 0.27456 -0.65485 1.60357 -2.73182 -0.47341 0.62402 -1.33274 -0.56887 1.80158 1.31823 -2.59450 1.44818 -2.70724 -0.60069 -0.84442 1.28334 -2.89329 0.38001 -1.48599 1.62653 -0.37089 -2.31897 1.96680 -1.95646 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000010 0.001666 0.000527 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.345320e-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 1 1 1 2 3 4 5 5 5 7 7 7 9 11 12 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 6 9 18 8 10 22 19 12 13 14 15 17 18 20 21 23 24 25 1.0222 1.0352 1.0262 1.5225 1.4824 0.9618 0.9694 0.9814 1.6106 1.5226 0.9634 1.4904 1.8316 0.9959 1.6584 0.9628 0.9757 0.9611 1.0053 0.9714 0.9648 1.4204 1.3892 1.416 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 6 6 9 8 8 10 5 2 2 4 12 12 14 3 3 17 9 9 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 9 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 18 18 10 22 22 19 4 12 12 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 110.5909 109.2111 108.9012 102.9598 105.9484 108.7843 114.7244 114.3956 110.5945 158.3731 120.0277 114.2228 107.2449 114.2977 106.2818 105.0068 123.3186 109.3401 108.5232 98.554 109.2327 102.8608 109.4334 110.6004 106.2391 110.4611 108.8749 111.1237 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A29 A30 A31 A32 A33 A34 A35 A36 A37 1 1 1 11 5 1 1 1 11 2 3 8 12 18 2 3 8 12 11 16 7 13 16 11 16 7 13 22 19 5 5 7 22 19 5 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 178.9123 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.1826 177.1804 177.0258 169.1763 179.0512 179.7959 178.8343 184.9851 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 2 2 3 3 3 3 8 8 2 2 8 8 6 18 6 6 9 9 8 8 8 10 10 10 5 5 2 2 4 4 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 7 7 7 7 7 7 9 9 11 11 11 11 7 7 7 7 11 11 11 11 16 16 16 16 9 9 16 16 16 16 22 22 22 22 22 22 19 19 13 13 13 13 10 22 10 22 4 12 4 12 17 18 17 18 19 19 3 17 3 17 23 24 25 23 24 25 20 21 14 15 14 15 95.1064 -34.5973 -145.0318 85.2645 126.9025 -103.5437 -113.7969 15.7568 -37.5637 91.8819 -156.5556 -27.1101 35.7484 -76.3432 -32.596 103.2814 75.5184 -148.6042 82.9857 -155.1015 -34.4056 -48.393 73.5199 -165.7842 21.7426 -85.1673 93.1911 -21.2479 -132.8878 112.6732 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0258036657 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:.5327,1.8761,.9952;.9671,1.305,1.7337;1.2043,2.0006,.1946;1.5406,.8114,3.6695;1.1796,.357,-2.6213;1.038,-.4204,-2.0709;-1.4603,.6018,.0343;-.2928,1.3931,.6438;.2714,.6233,-2.8866;-2.3165,.8324,.4065;1.6196,.4727,2.7753;1.2719,-.4611,2.7933;.6,-1.9484,2.7868;1.0813,-2.5001,2.1648;-.2747,-1.8409,2.3783;2.0454,2.1233,-.949;2.9797,1.9687,-.794;1.7504,1.469,-1.6571;-1.4618,.979,-2.8911;-1.5809,1.0609,-1.934;-1.9229,.1632,-3.1034;-1.2656,-.8739,.0244;-1.6557,-1.3936,1.2786;-2.0004,-1.4686,-.9805;.1011,-1.0977,-.1754; 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0.7395123 0.6103791 0.4152704 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= 337 337 337 337 337 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= 1.86D-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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 -1.09738456e+00 1.14239974e+00 -3.15461719e-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 0.000686225 0.001294304 0.000286002 -0.000945759 0.001355981 -0.002166257 -0.001889459 -0.000380665 0.002439489 0.000907210 0.000796229 0.003218139 0.001375503 0.001816114 -0.001317353 -0.001159147 -0.004190696 0.003111229 0.000088664 0.003707618 -0.002469625 -0.000407986 -0.001006004 -0.000539535 -0.001168649 0.000226913 -0.001551782 -0.001659149 -0.000502275 0.000754036 0.000737160 0.000659452 -0.000504783 -0.000187121 -0.001436291 0.000869773 0.001378226 0.001228588 0.001859837 0.001398864 -0.002687934 -0.001590630 -0.004022249 -0.000122148 -0.002087319 0.000189555 0.001336787 -0.000992100 0.003100953 0.000608936 -0.000319684 0.000901421 -0.000236492 -0.000346830 0.002393286 0.001708128 -0.001885827 -0.000913350 -0.000422709 0.005165079 -0.002605131 -0.003014196 -0.001028671 -0.003066922 0.002101363 -0.000089174 -0.000146263 -0.002375776 0.007657972 -0.005536066 -0.001022999 -0.007209584 0.010550184 0.000557769 -0.001262403 0.010550184 0.002541169 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.028528016837 -860.028528531441 -0.000000514604 -860.028528526418 0.000000005023 -860.028528541054 -0.000000014636 -860.028528541164 -0.000000000110 -860.028528541188 -0.000000000024 -860.028528541 6 8.574142526960e+02 -3.663634755630e+03 1.134525220035e+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) PT14511S Tue Apr 25 03:56:46 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 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 -0.662993 0.478258 0.502154 0.285990 -0.613535 0.264895 -0.878968 0.460512 0.388687 0.293219 -0.726226 0.463332 -0.568673 0.254872 0.307391 -0.709936 0.280476 0.448548 -0.604274 0.336385 0.273176 0.899836 -0.390496 -0.366334 -0.416297 0.00000 -24.65115 -24.65066 -24.63803 -19.19588 -19.16085 -19.15277 -19.15272 -19.15011 -19.13071 -19.12803 -6.86420 -1.20433 -1.16285 -1.15700 -1.10208 -1.05341 -1.04346 -1.03513 -1.03411 -1.02347 -1.01105 -0.60922 -0.60413 -0.58866 -0.57562 -0.56768 -0.56269 -0.54158 -0.53822 -0.52917 -0.50515 -0.50352 -0.47165 -0.44724 -0.44372 -0.42872 -0.42214 -0.41817 -0.41360 -0.40570 -0.39929 -0.39264 -0.38247 -0.37312 -0.37221 -0.36108 -0.35316 -0.34643 -0.34497 -0.32906 -0.32139 -0.02244 0.00181 0.01384 0.01999 0.03670 0.05576 0.07547 0.08403 0.08417 0.10162 0.10721 0.11603 0.12387 0.12641 0.13383 0.13812 0.14613 0.15365 0.15835 0.16400 0.17051 0.17586 0.17998 0.18609 0.20243 0.20793 0.21014 0.21238 0.21860 0.22603 0.23363 0.23875 0.24466 0.24713 0.25625 0.26403 0.26557 0.27085 0.27555 0.28208 0.28836 0.29561 0.30315 0.30727 0.31164 0.31410 0.32396 0.32912 0.33648 0.35867 0.36385 0.37876 0.38453 0.39941 0.41195 0.42080 0.43546 0.46203 0.46737 0.47920 0.48073 0.48490 0.49632 0.51142 0.51633 0.52654 0.53276 0.54800 0.55773 0.57464 0.57779 0.58954 0.59130 0.61008 0.61860 0.62881 0.63520 0.66356 0.67543 0.75734 0.89410 0.92393 0.92822 0.94282 0.95792 0.96839 0.97747 0.98662 0.99069 0.99535 1.00409 1.01128 1.03416 1.04495 1.05672 1.06460 1.06726 1.07125 1.09618 1.10639 1.10789 1.13805 1.20077 1.20561 1.21861 1.24080 1.25385 1.26309 1.28279 1.29749 1.30636 1.31892 1.32536 1.34310 1.34767 1.35557 1.36983 1.37400 1.37703 1.39250 1.40481 1.41509 1.42524 1.43124 1.44990 1.45825 1.46669 1.48208 1.49652 1.50667 1.51806 1.52953 1.54165 1.55362 1.56891 1.59194 1.59818 1.63522 1.64955 1.66305 1.70292 1.70427 1.71227 1.73939 1.77625 1.79263 1.79908 1.86297 1.88842 1.96114 1.99440 2.00226 2.01132 2.01744 2.03900 2.08242 2.09214 2.14326 2.17267 2.18410 2.20733 2.22852 2.26482 2.28814 2.30448 2.31768 2.33113 2.36696 2.41388 2.45118 2.46613 2.49451 2.57033 2.57825 2.61884 2.64418 2.68670 2.70381 2.71693 2.73800 2.75492 2.77002 2.79980 2.82404 3.07258 3.07675 3.08484 3.10811 3.10943 3.13191 3.14137 3.14800 3.16084 3.17926 3.18448 3.19983 3.22095 3.24628 3.26715 3.28115 3.29502 3.30450 3.33523 3.35744 3.48877 3.59716 3.63812 3.65129 3.70788 3.72500 3.75331 3.78437 3.79256 3.80569 3.82161 3.82831 3.83238 3.84001 3.84878 3.86947 3.88070 3.88310 3.89880 3.90760 3.91999 3.92498 3.96680 3.97507 4.08688 4.23948 4.25197 4.36277 4.64670 4.65770 4.93332 4.94053 4.98150 5.00287 5.03611 5.05619 5.13231 5.25116 5.32350 5.36231 5.38621 5.41428 5.43995 5.52854 5.62250 5.63222 5.64387 5.66408 5.66887 5.76665 5.79283 6.31644 6.33706 6.39248 6.41290 6.41595 6.47254 6.51822 6.62638 6.63895 14.54340 49.84631 49.86902 49.87752 49.89129 49.90290 49.93273 49.94737 66.82924 66.85663 66.85761 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 -0.648153 0.482519 0.497290 0.289575 -0.602139 0.266325 -0.867788 0.466483 0.368141 0.292940 -0.723556 0.454229 -0.585144 0.260381 0.307406 -0.721252 0.293346 0.433284 -0.601715 0.330289 0.273541 0.892836 -0.371165 -0.357912 -0.429759 -0.00000 -1.25483633e+00 1.26779754e+00 -4.01185665e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1895 3.2224 -1.0197 4.6472 -71.8155 -65.5483 -62.3991 -7.5921 0.2349 1.9850 -5.2279 1.0394 4.1885 -7.5921 0.2349 1.9850 -50.9956 53.5512 -3.7476 1.5338 6.9767 -2.1151 -21.4262 -15.3298 9.3027 10.9175 -1651.0853 -1031.1764 -341.8542 -150.6990 76.2008 2.3077 53.1218 -50.8670 9.0076 -421.3509 -313.5355 -246.6600 -48.6142 24.7427 -8.1863 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0285285 6.724E-9 1.195E-5 4.4229858,-1.8656802,-2.5573056,-1.5763773,2.4315609,4.85602 C01 [X(B1F3H14O7)] 0.9651903 0.7312034 1.3698993 0.000005699 -0.000010428 0.000040721 -0.000013270 0.000005831 -0.000023948 0.000019211 0.000006505 -0.000019517 0.000004360 -0.000012734 0.000009270 0.000024458 0.000011693 0.000009259 -0.000001147 -0.000004792 0.000001999 0.000017691 -0.000027774 -0.000008245 -0.000011578 -0.000006483 -0.000013377 -0.000034773 0.000003432 -0.000001179 -0.000001648 0.000015924 0.000005193 0.000000700 0.000021027 -0.000001417 -0.000005329 -0.000014455 0.000008445 0.000003451 0.000009472 0.000000045 0.000001719 -0.000005572 -0.000002354 -0.000002127 -0.000000772 -0.000000062 -0.000008252 0.000014314 -0.000007765 -0.000003045 -0.000001484 0.000017828 -0.000003164 -0.000017018 -0.000010945 0.000012797 -0.000001831 -0.000003492 0.000005386 0.000006866 0.000006633 -0.000002955 -0.000004768 -0.000002820 -0.000011504 0.000014585 0.000000022 -0.000008288 -0.000000948 0.000011361 -0.000002299 -0.000003153 -0.000005525 0.000013907 0.000002562 -0.000010129 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:.5497,1.902,.9925;.9715,1.327,1.7248;1.216,2.0456,.2134;1.6224,.7329,3.7078;1.2206,.2336,-2.506;1.0003,-.4528,-1.8579;-1.4793,.6827,.05;-.2867,1.4294,.6318;.3429,.4884,-2.8637;-2.3301,.9208,.4342;1.6013,.4417,2.7914;1.2732,-.4986,2.788;.5896,-2.0072,2.705;1.0813,-2.6358,2.1665;-.2645,-1.8957,2.2468;2.0391,2.2021,-1.0095;2.9936,2.3123,-.9929;1.8136,1.4683,-1.6587;-1.4546,.8405,-2.8741;-1.5736,1.0129,-1.9256;-1.9391,.0166,-3.0051;-1.3183,-.7984,.0096;-1.6534,-1.3449,1.277;-2.1174,-1.35,-.9838;.0533,-1.0408,-.2457; Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 7H2O-BF3/ CONF95 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:.5497,1.902,.9925;.9715,1.327,1.7248;1.216,2.0456,.2134;1.6224,.7329,3.7078;1.2206,.2336,-2.506;1.0003,-.4528,-1.8579;-1.4793,.6827,.05;-.2867,1.4294,.6318;.3429,.4884,-2.8637;-2.3301,.9208,.4342;1.6013,.4417,2.7914;1.2732,-.4986,2.788;.5896,-2.0072,2.705;1.0813,-2.6358,2.1665;-.2645,-1.8957,2.2468;2.0391,2.2021,-1.0095;2.9936,2.3123,-.9929;1.8136,1.4683,-1.6587;-1.4546,.8405,-2.8741;-1.5736,1.0129,-1.9256;-1.9391,.0166,-3.0051;-1.3183,-.7984,.0096;-1.6534,-1.3449,1.277;-2.1174,-1.35,-.9838;.0533,-1.0408,-.2457; Optimization 7H2O-BF3/ CONF95 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/CONF95/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 1 1 1 2 3 4 5 5 5 7 7 7 9 11 12 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 6 9 18 8 10 22 19 12 13 14 15 17 18 20 21 23 24 25 1.0222 1.0352 1.0262 1.5225 1.4824 0.9618 0.9694 0.9814 1.6106 1.5226 0.9634 1.4904 1.8316 0.9959 1.6584 0.9628 0.9757 0.9611 1.0053 0.9714 0.9648 1.4204 1.3892 1.416 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 6 6 9 8 8 10 5 2 2 4 12 12 14 3 3 17 9 9 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 9 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 18 18 10 22 22 19 4 12 12 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 110.5909 109.2111 108.9012 102.9598 105.9484 108.7843 114.7244 114.3956 110.5945 158.3731 120.0277 114.2228 107.2449 114.2977 106.2818 105.0068 123.3186 109.3401 108.5232 98.554 109.2327 102.8608 109.4334 110.6004 106.2391 110.4611 108.8749 111.1237 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 1 1 1 11 5 1 1 1 11 5 2 3 8 12 18 2 3 8 12 18 11 16 7 13 16 11 16 7 13 16 22 19 5 5 7 22 19 5 5 7 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.9123 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.1826 177.1804 177.0258 169.1763 179.0512 179.7959 178.8343 184.9851 178.3426 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 2 2 3 3 3 3 8 8 2 2 8 8 6 18 6 6 9 9 8 8 8 10 10 10 5 5 2 2 4 4 9 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 7 7 7 7 7 7 9 9 11 11 11 11 19 7 7 7 7 11 11 11 11 16 16 16 16 9 9 16 16 16 16 22 22 22 22 22 22 19 19 13 13 13 13 20 10 22 10 22 4 12 4 12 17 18 17 18 19 19 3 17 3 17 23 24 25 23 24 25 20 21 14 15 14 15 21 95.1064 -34.5973 -145.0318 85.2645 126.9025 -103.5437 -113.7969 15.7568 -37.5637 91.8819 -156.5556 -27.1101 35.7484 -76.3432 -32.596 103.2814 75.5184 -148.6042 82.9857 -155.1015 -34.4056 -48.393 73.5199 -165.7842 21.7426 -85.1673 93.1911 -21.2479 -132.8878 112.6732 -112.0876 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00066 0.00075 0.00079 0.00224 0.00284 0.00388 0.00525 0.00609 0.00681 0.00731 0.01157 0.01244 0.01378 0.01469 0.01595 0.01734 0.01866 0.02037 0.02214 0.02552 0.02849 0.03017 0.03054 0.03107 0.03272 0.03355 0.03670 0.03877 0.04198 0.04572 0.05375 0.05772 0.06044 0.06246 0.06481 0.07649 0.07989 0.08405 0.09892 0.10133 0.10519 0.12680 0.14840 0.16368 0.18104 0.19552 0.21983 0.26976 0.29641 0.30346 0.34151 0.35487 0.36695 0.38961 0.39455 0.40137 0.43563 0.47610 0.47852 0.49621 0.50610 0.51894 0.53285 0.53536 0.53867 0.54147 0.54412 2.10360 3.14845 Angle between quadratic step and forces= 71.11 degrees. 1 2 3 0.00087292 0.00000171 0.00000000 0.00000065 0.00000031 0.00000031 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 1.93163 1.95617 1.93919 2.87718 2.80128 1.81746 1.83195 1.85460 3.04360 2.87726 1.82063 2.81647 3.46131 1.88191 3.13384 1.81936 1.84387 1.81614 1.89982 1.83575 1.82314 2.68409 2.62514 2.67590 1.93018 1.90609 1.90068 1.79699 1.84915 1.89864 2.00232 1.99658 1.93024 2.76413 2.09488 1.99356 1.87178 1.99487 1.85497 1.83271 2.15232 1.90835 1.89409 1.72009 1.90647 1.79526 1.90997 1.93034 1.85422 1.92791 1.90023 1.93947 3.12261 3.02261 3.09238 3.08968 2.95268 3.12503 3.13803 3.12125 3.22860 3.11267 1.65992 -0.60384 -2.53128 1.48815 2.21487 -1.80718 -1.98613 0.27501 -0.65561 1.60364 -2.73241 -0.47316 0.62393 -1.33244 -0.56891 1.80260 1.31804 -2.59363 1.44837 -2.70703 -0.60049 -0.84462 1.28316 -2.89348 0.37948 -1.48645 1.62649 -0.37085 -2.31933 1.96652 -1.95630 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00000 -0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00002 -0.00003 0.00001 0.00000 -0.00003 -0.00000 0.00000 0.00002 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00026 0.00035 0.00009 0.00083 -0.00082 0.00000 0.00001 0.00013 -0.00071 -0.00037 0.00002 -0.00004 -0.00156 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00016 0.00002 0.00001 0.00001 0.00000 0.00007 0.00015 0.00007 -0.00014 -0.00007 0.00045 0.00023 -0.00064 0.00012 0.00014 0.00060 0.00083 -0.00007 -0.00007 0.00009 0.00004 -0.00003 -0.00166 -0.00051 -0.00006 -0.00026 0.00042 0.00005 -0.00001 0.00001 -0.00006 0.00004 0.00004 -0.00002 0.00002 -0.00001 0.00015 -0.00024 0.00007 -0.00008 -0.00006 0.00027 0.00008 0.00006 0.00068 0.00093 0.00093 0.00118 -0.00141 -0.00068 -0.00146 -0.00072 0.00186 -0.00049 0.00177 -0.00058 0.00102 0.00046 0.00006 -0.00275 0.00025 -0.00255 -0.00066 -0.00061 -0.00067 0.00000 0.00005 -0.00001 -0.00040 -0.00045 -0.00022 -0.00018 0.00085 0.00089 -0.00037 -0.00026 0.00035 0.00009 0.00083 -0.00082 0.00000 0.00001 0.00013 -0.00071 -0.00037 0.00002 -0.00004 -0.00156 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00016 0.00002 0.00001 0.00001 0.00000 0.00007 0.00015 0.00007 -0.00014 -0.00007 0.00045 0.00023 -0.00064 0.00012 0.00014 0.00060 0.00083 -0.00007 -0.00007 0.00009 0.00004 -0.00003 -0.00166 -0.00051 -0.00006 -0.00026 0.00042 0.00005 -0.00001 0.00001 -0.00006 0.00004 0.00004 -0.00002 0.00002 -0.00001 0.00015 -0.00024 0.00007 -0.00008 -0.00006 0.00027 0.00008 0.00006 0.00068 0.00093 0.00093 0.00118 -0.00141 -0.00068 -0.00146 -0.00072 0.00186 -0.00049 0.00177 -0.00058 0.00102 0.00046 0.00006 -0.00275 0.00025 -0.00256 -0.00066 -0.00061 -0.00067 0.00000 0.00005 -0.00001 -0.00040 -0.00045 -0.00022 -0.00018 0.00085 0.00089 -0.00037 1.93137 1.95653 1.93928 2.87801 2.80045 1.81746 1.83196 1.85473 3.04289 2.87689 1.82065 2.81643 3.45975 1.88191 3.13384 1.81937 1.84386 1.81616 1.89999 1.83577 1.82315 2.68409 2.62514 2.67597 1.93033 1.90616 1.90054 1.79692 1.84960 1.89887 2.00168 1.99669 1.93038 2.76473 2.09571 1.99349 1.87171 1.99496 1.85501 1.83268 2.15066 1.90784 1.89403 1.71983 1.90689 1.79531 1.90997 1.93035 1.85416 1.92795 1.90027 1.93946 3.12263 3.02260 3.09253 3.08944 2.95276 3.12496 3.13797 3.12152 3.22868 3.11272 1.66060 -0.60290 -2.53036 1.48932 2.21346 -1.80785 -1.98759 0.27428 -0.65375 1.60315 -2.73064 -0.47374 0.62495 -1.33198 -0.56885 1.79985 1.31829 -2.59619 1.44771 -2.70764 -0.60116 -0.84461 1.28322 -2.89349 0.37908 -1.48690 1.62627 -0.37102 -2.31847 1.96741 -1.95667 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000010 0.003496 0.000873 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.010666e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 811.6925632585 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) -0.0258089006 0.000000 1.022172 0.000000 1.035163 1.691349 0.000000 3.144858 2.169940 3.754853 0.000000 3.933587 4.376956 3.267806 6.246754 0.000000 3.724634 4.000578 3.252529 5.724476 0.969428 0.000000 2.547887 3.037501 3.024686 4.796082 3.744878 3.328341 0.000000 1.026173 1.669780 1.677141 3.686641 3.680645 3.375971 1.522581 0.000000 4.112321 4.706699 3.557490 6.699331 0.981412 1.526336 3.442033 3.674220 0.000000 3.093232 3.568118 3.726821 5.135594 4.660952 4.269910 0.963434 2.115074 4.267075 0.000000 2.544523 1.522539 3.060610 0.961757 5.315178 4.772571 4.130811 3.033813 5.793624 4.608944 0.000000 3.083820 2.134022 3.620041 1.576261 5.344663 4.654114 4.058083 3.286208 5.812141 4.531952 0.995862 0.000000 4.268090 3.496256 4.798569 3.095267 5.707425 4.837896 4.308794 4.108098 6.107358 4.717523 2.651049 1.658357 0.000000 4.717301 3.988902 5.074328 3.743933 5.485037 4.579067 4.695656 4.555487 5.967317 5.223813 3.183079 2.234053 0.962763 0.000000 4.081561 3.490891 4.675571 3.550374 5.415599 4.531010 3.598617 3.696618 5.671844 3.935082 3.039990 2.146979 0.975734 1.538004 0.000000 2.513218 3.063040 1.482372 4.958295 2.604662 2.974432 3.976150 2.949559 3.041664 4.776615 4.211625 4.722410 5.798024 5.865985 5.718576 0.000000 3.175338 3.527876 2.164757 5.144955 3.123217 3.516784 4.873416 3.765553 3.722004 5.684679 4.445079 5.015581 6.173520 6.174379 6.230474 0.961062 0.000000 2.968915 3.489656 2.048229 5.420017 1.610605 2.095681 3.792089 3.107882 2.138969 4.674470 4.571969 4.892242 5.711395 5.657976 5.557737 1.005344 1.596326 0.000000 4.482720 5.222364 4.256423 7.266436 2.767707 2.954979 2.928506 3.741950 1.831644 3.423182 6.449512 6.426005 6.589082 6.627517 5.926823 4.187621 5.048964 3.542918 0.000000 3.716703 4.461095 3.663794 6.482833 2.958268 2.962708 2.005174 2.893013 2.197253 2.479783 5.714550 5.710160 5.936593 6.091513 5.251865 3.912091 4.839203 3.428045 0.971434 0.000000 5.072456 5.706237 4.942707 7.632853 3.206167 3.190045 3.160536 4.237146 2.334496 3.577625 6.805517 6.644104 6.564789 6.550107 5.834693 4.958266 5.800974 4.242970 0.964762 1.513823 0.000000 3.427471 3.564035 3.814758 4.966813 3.720053 2.997075 1.490410 2.532616 3.559597 2.039534 4.219039 3.811157 3.516667 3.713008 2.705472 4.616591 5.410531 4.210655 3.319711 2.662827 3.184032 0.000000 3.934108 3.772229 4.567327 4.577886 5.006254 4.203014 2.376422 3.159265 4.948878 2.510338 4.009784 3.400582 2.740252 3.152141 1.781199 5.607458 6.334240 5.343478 4.695521 3.977711 4.502460 1.420358 0.000000 4.647040 4.903526 4.906662 6.351072 3.995894 3.359932 2.368131 3.699546 3.600932 2.685579 5.593883 5.142717 4.622540 4.670092 3.764005 5.467576 6.287751 4.883787 2.968366 2.601139 2.446456 1.389162 2.307959 0.000000 3.230992 3.214382 3.329909 4.608438 2.845293 1.960022 2.325257 2.643280 3.045685 3.160810 3.717220 3.314364 3.150932 3.069123 2.654101 3.878480 4.521830 3.375018 3.566791 3.112292 3.564040 1.416027 2.307347 2.313593 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:-.4837,1.7243,-1.2789;-1.4143,1.7177,-.8561;.1685,2.2967,-.7144;-3.5684,1.93,-.7022;2.2054,1.0361,1.5083;1.4392,.4591,1.6494;.4235,-.6563,-1.3174;-.1273,.7631,-1.3256;2.7751,.5036,.9124;.2858,-1.1467,-2.1352;-2.7863,1.6898,-.1966;-2.9928,.8408,.2812;-3.2227,-.6462,.9784;-2.9863,-.6873,1.9108;-2.6037,-1.2555,.5338;1.2131,2.9793,.0858;1.0547,3.7875,.581;1.6544,2.3125,.6952;3.2142,-.6631,-.4296;2.3933,-.6051,-.9458;3.1895,-1.5648,-.0875;.0073,-1.4713,-.141;-1.2802,-2.0218,-.3792;.9293,-2.4809,.1049;-.0726,-.5757,.9529; 0.7395123 0.6103791 0.4152704 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= 1.86D-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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.028528541221 -860.028528541 1 8.574142563705e+02 -3.663634768403e+03 1.134525229133e+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= 3.57D+01 9.14D-01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.80D-14 1.28D-09 XBig12= 2.35D+00 1.85D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 3.19D-02 1.86D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 1.13D-04 9.98D-04. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 1.81D-07 3.47D-05. 56 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 1.96D-10 1.07D-06. 4 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 1.56D-13 3.99D-08. 1 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 1.17D-16 1.30D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 436 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 79.232 -1.637 78.564 0.364 0.734 67.885 89.072 -2.189 91.651 1.323 1.484 85.465 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4001.800S Tue Apr 25 04:05:09 2023 -24.65115 -24.65066 -24.63803 -19.19588 -19.16085 -19.15277 -19.15272 -19.15011 -19.13071 -19.12803 -6.86420 -1.20433 -1.16285 -1.15700 -1.10208 -1.05341 -1.04346 -1.03513 -1.03411 -1.02347 -1.01105 -0.60922 -0.60413 -0.58866 -0.57562 -0.56768 -0.56269 -0.54158 -0.53822 -0.52917 -0.50515 -0.50352 -0.47165 -0.44724 -0.44372 -0.42872 -0.42214 -0.41817 -0.41360 -0.40570 -0.39929 -0.39264 -0.38247 -0.37312 -0.37221 -0.36108 -0.35316 -0.34643 -0.34497 -0.32906 -0.32139 -0.02244 0.00181 0.01384 0.01999 0.03670 0.05576 0.07547 0.08403 0.08417 0.10162 0.10721 0.11603 0.12387 0.12641 0.13383 0.13812 0.14613 0.15365 0.15835 0.16400 0.17051 0.17586 0.17998 0.18609 0.20243 0.20793 0.21014 0.21238 0.21860 0.22603 0.23363 0.23875 0.24466 0.24713 0.25625 0.26403 0.26557 0.27085 0.27555 0.28208 0.28836 0.29561 0.30315 0.30727 0.31164 0.31410 0.32396 0.32912 0.33648 0.35867 0.36385 0.37876 0.38453 0.39941 0.41195 0.42080 0.43546 0.46203 0.46737 0.47920 0.48073 0.48490 0.49632 0.51142 0.51633 0.52654 0.53276 0.54800 0.55773 0.57464 0.57779 0.58954 0.59130 0.61008 0.61860 0.62881 0.63520 0.66356 0.67543 0.75734 0.89410 0.92393 0.92822 0.94282 0.95792 0.96839 0.97747 0.98662 0.99069 0.99535 1.00409 1.01128 1.03416 1.04495 1.05672 1.06460 1.06726 1.07125 1.09618 1.10639 1.10789 1.13805 1.20077 1.20561 1.21861 1.24080 1.25385 1.26309 1.28279 1.29749 1.30636 1.31892 1.32536 1.34310 1.34767 1.35557 1.36983 1.37400 1.37703 1.39250 1.40481 1.41509 1.42524 1.43124 1.44990 1.45825 1.46669 1.48208 1.49652 1.50667 1.51806 1.52953 1.54165 1.55362 1.56891 1.59194 1.59818 1.63522 1.64955 1.66305 1.70292 1.70427 1.71227 1.73939 1.77625 1.79263 1.79908 1.86297 1.88842 1.96114 1.99440 2.00226 2.01132 2.01744 2.03900 2.08242 2.09214 2.14326 2.17267 2.18410 2.20733 2.22852 2.26482 2.28814 2.30448 2.31768 2.33113 2.36696 2.41388 2.45118 2.46613 2.49451 2.57033 2.57825 2.61884 2.64418 2.68670 2.70381 2.71693 2.73800 2.75492 2.77002 2.79980 2.82404 3.07258 3.07675 3.08484 3.10811 3.10943 3.13191 3.14137 3.14800 3.16084 3.17926 3.18448 3.19983 3.22095 3.24628 3.26715 3.28115 3.29502 3.30450 3.33523 3.35744 3.48877 3.59716 3.63812 3.65129 3.70788 3.72500 3.75331 3.78437 3.79256 3.80569 3.82161 3.82831 3.83238 3.84001 3.84878 3.86947 3.88070 3.88310 3.89880 3.90760 3.91999 3.92498 3.96680 3.97507 4.08688 4.23948 4.25197 4.36277 4.64670 4.65770 4.93332 4.94053 4.98150 5.00287 5.03611 5.05619 5.13231 5.25116 5.32350 5.36231 5.38621 5.41428 5.43995 5.52854 5.62250 5.63222 5.64387 5.66408 5.66887 5.76665 5.79283 6.31644 6.33706 6.39248 6.41290 6.41595 6.47254 6.51822 6.62638 6.63895 14.54340 49.84631 49.86902 49.87752 49.89129 49.90290 49.93273 49.94737 66.82924 66.85663 66.85761 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 -0.648154 0.482519 0.497290 0.289575 -0.602139 0.266325 -0.867788 0.466483 0.368141 0.292940 -0.723555 0.454229 -0.585144 0.260381 0.307406 -0.721252 0.293346 0.433284 -0.601715 0.330288 0.273541 0.892835 -0.371165 -0.357912 -0.429759 -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 0.798139 0.032327 -0.574849 0.020248 -0.017357 0.005377 0.002114 0.892835 -0.371165 -0.357912 -0.429759 -0.00000 -1.25483584e+00 1.26779798e+00 -4.01185695e-01 7.92322112e+01 -1.63712275e+00 7.85643117e+01 3.64493576e-01 7.34492014e-01 6.78848732e+01 -1.9452 -0.0010 -0.0007 -0.0002 3.3439 4.8641 31.4773 36.2073 53.9552 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 31.4756 36.1991 53.9417 61.8458 65.1022 75.1129 79.8585 86.8633 124.9162 137.1829 157.4507 186.7526 215.9542 239.0266 251.7371 254.3368 262.5366 278.6108 300.4755 317.1950 322.1901 364.3767 382.0004 388.0367 403.0527 422.8192 436.5360 475.6962 496.3731 508.9701 535.6046 553.4827 583.9465 592.5011 686.3718 697.2836 742.4438 855.1898 880.9079 924.6083 956.5931 967.3895 1006.6267 1067.9891 1094.5459 1105.6810 1184.3179 1357.4512 1641.7768 1653.8902 1668.1452 1673.0357 1713.3081 1751.8839 1786.1637 2501.7310 2657.7456 2862.3798 3059.9919 3230.4863 3515.5003 3629.7308 3696.5644 3757.5833 3845.7063 3849.9629 3872.4521 3880.3998 3888.7145 5.9893 5.0507 9.5126 7.1364 5.0201 5.5665 5.2459 5.5730 6.5276 5.5124 5.4128 6.2181 4.5497 1.1962 3.0139 2.0775 1.6486 2.0640 3.2651 1.4068 2.6937 3.8699 5.4081 4.1792 1.1716 1.3741 1.1603 1.5641 4.5545 5.7418 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-0.000001146 -0.000004795 0.000002005 0.000017686 -0.000027697 -0.000008235 -0.000011618 -0.000006532 -0.000013403 -0.000034789 0.000003436 -0.000001180 -0.000001644 0.000015921 0.000005187 0.000000693 0.000021033 -0.000001413 -0.000005329 -0.000014443 0.000008446 0.000003451 0.000009461 0.000000040 0.000001712 -0.000005566 -0.000002349 -0.000002115 -0.000000772 -0.000000059 -0.000008255 0.000014306 -0.000007741 -0.000003057 -0.000001484 0.000017828 -0.000003166 -0.000017015 -0.000010950 0.000012796 -0.000001842 -0.000003481 0.000005383 0.000006856 0.000006610 -0.000002947 -0.000004749 -0.000002816 -0.000011494 0.000014616 0.000000011 -0.000008324 -0.000000980 0.000011434 -0.000002352 -0.000003193 -0.000005583 0.000013982 0.000002542 -0.000010132 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:.5497,1.902,.9925;.9715,1.327,1.7248;1.216,2.0456,.2134;1.6224,.7329,3.7078;1.2206,.2336,-2.506;1.0003,-.4528,-1.8579;-1.4793,.6827,.05;-.2867,1.4294,.6318;.3429,.4884,-2.8637;-2.3301,.9208,.4342;1.6013,.4417,2.7914;1.2732,-.4986,2.788;.5896,-2.0072,2.705;1.0813,-2.6358,2.1665;-.2645,-1.8957,2.2468;2.0391,2.2021,-1.0095;2.9936,2.3123,-.9929;1.8136,1.4683,-1.6587;-1.4546,.8405,-2.8741;-1.5736,1.0129,-1.9256;-1.9391,.0166,-3.0051;-1.3183,-.7984,.0096;-1.6534,-1.3449,1.277;-2.1174,-1.35,-.9838;.0533,-1.0408,-.2457; 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:.5497,1.902,.9925;.9715,1.327,1.7248;1.216,2.0456,.2134;1.6224,.7329,3.7078;1.2206,.2336,-2.506;1.0003,-.4528,-1.8579;-1.4793,.6827,.05;-.2867,1.4294,.6318;.3429,.4884,-2.8637;-2.3301,.9208,.4342;1.6013,.4417,2.7914;1.2732,-.4986,2.788;.5896,-2.0072,2.705;1.0813,-2.6358,2.1665;-.2645,-1.8957,2.2468;2.0391,2.2021,-1.0095;2.9936,2.3123,-.9929;1.8136,1.4683,-1.6587;-1.4546,.8405,-2.8741;-1.5736,1.0129,-1.9256;-1.9391,.0166,-3.0051;-1.3183,-.7984,.0096;-1.6534,-1.3449,1.277;-2.1174,-1.35,-.9838;.0533,-1.0408,-.2457; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF9 #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/ CONF95 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 51 811.6925632585 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) -0.0258089006 0.000000 1.022172 0.000000 1.035163 1.691349 0.000000 3.144858 2.169940 3.754853 0.000000 3.933587 4.376956 3.267806 6.246754 0.000000 3.724634 4.000578 3.252529 5.724476 0.969428 0.000000 2.547887 3.037501 3.024686 4.796082 3.744878 3.328341 0.000000 1.026173 1.669780 1.677141 3.686641 3.680645 3.375971 1.522581 0.000000 4.112321 4.706699 3.557490 6.699331 0.981412 1.526336 3.442033 3.674220 0.000000 3.093232 3.568118 3.726821 5.135594 4.660952 4.269910 0.963434 2.115074 4.267075 0.000000 2.544523 1.522539 3.060610 0.961757 5.315178 4.772571 4.130811 3.033813 5.793624 4.608944 0.000000 3.083820 2.134022 3.620041 1.576261 5.344663 4.654114 4.058083 3.286208 5.812141 4.531952 0.995862 0.000000 4.268090 3.496256 4.798569 3.095267 5.707425 4.837896 4.308794 4.108098 6.107358 4.717523 2.651049 1.658357 0.000000 4.717301 3.988902 5.074328 3.743933 5.485037 4.579067 4.695656 4.555487 5.967317 5.223813 3.183079 2.234053 0.962763 0.000000 4.081561 3.490891 4.675571 3.550374 5.415599 4.531010 3.598617 3.696618 5.671844 3.935082 3.039990 2.146979 0.975734 1.538004 0.000000 2.513218 3.063040 1.482372 4.958295 2.604662 2.974432 3.976150 2.949559 3.041664 4.776615 4.211625 4.722410 5.798024 5.865985 5.718576 0.000000 3.175338 3.527876 2.164757 5.144955 3.123217 3.516784 4.873416 3.765553 3.722004 5.684679 4.445079 5.015581 6.173520 6.174379 6.230474 0.961062 0.000000 2.968915 3.489656 2.048229 5.420017 1.610605 2.095681 3.792089 3.107882 2.138969 4.674470 4.571969 4.892242 5.711395 5.657976 5.557737 1.005344 1.596326 0.000000 4.482720 5.222364 4.256423 7.266436 2.767707 2.954979 2.928506 3.741950 1.831644 3.423182 6.449512 6.426005 6.589082 6.627517 5.926823 4.187621 5.048964 3.542918 0.000000 3.716703 4.461095 3.663794 6.482833 2.958268 2.962708 2.005174 2.893013 2.197253 2.479783 5.714550 5.710160 5.936593 6.091513 5.251865 3.912091 4.839203 3.428045 0.971434 0.000000 5.072456 5.706237 4.942707 7.632853 3.206167 3.190045 3.160536 4.237146 2.334496 3.577625 6.805517 6.644104 6.564789 6.550107 5.834693 4.958266 5.800974 4.242970 0.964762 1.513823 0.000000 3.427471 3.564035 3.814758 4.966813 3.720053 2.997075 1.490410 2.532616 3.559597 2.039534 4.219039 3.811157 3.516667 3.713008 2.705472 4.616591 5.410531 4.210655 3.319711 2.662827 3.184032 0.000000 3.934108 3.772229 4.567327 4.577886 5.006254 4.203014 2.376422 3.159265 4.948878 2.510338 4.009784 3.400582 2.740252 3.152141 1.781199 5.607458 6.334240 5.343478 4.695521 3.977711 4.502460 1.420358 0.000000 4.647040 4.903526 4.906662 6.351072 3.995894 3.359932 2.368131 3.699546 3.600932 2.685579 5.593883 5.142717 4.622540 4.670092 3.764005 5.467576 6.287751 4.883787 2.968366 2.601139 2.446456 1.389162 2.307959 0.000000 3.230992 3.214382 3.329909 4.608438 2.845293 1.960022 2.325257 2.643280 3.045685 3.160810 3.717220 3.314364 3.150932 3.069123 2.654101 3.878480 4.521830 3.375018 3.566791 3.112292 3.564040 1.416027 2.307347 2.313593 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:-.4837,1.7243,-1.2789;-1.4143,1.7177,-.8561;.1685,2.2967,-.7144;-3.5684,1.93,-.7022;2.2054,1.0361,1.5083;1.4392,.4591,1.6494;.4235,-.6563,-1.3174;-.1273,.7631,-1.3256;2.7751,.5036,.9124;.2858,-1.1467,-2.1352;-2.7863,1.6898,-.1966;-2.9928,.8408,.2812;-3.2227,-.6462,.9784;-2.9863,-.6873,1.9108;-2.6037,-1.2555,.5338;1.2131,2.9793,.0858;1.0547,3.7875,.581;1.6544,2.3125,.6952;3.2142,-.6631,-.4296;2.3933,-.6051,-.9458;3.1895,-1.5648,-.0875;.0073,-1.4713,-.141;-1.2802,-2.0218,-.3792;.9293,-2.4809,.1049;-.0726,-.5757,.9529; 0.7395123 0.6103791 0.4152704 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= 1.86D-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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.028528541207 -860.028528541 1 8.574142525256e+02 -3.663634770179e+03 1.134525234754e+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. PT53.400S Tue Apr 25 04:05:16 2023 -24.65115 -24.65066 -24.63803 -19.19588 -19.16085 -19.15277 -19.15272 -19.15011 -19.13071 -19.12803 -6.86420 -1.20433 -1.16285 -1.15700 -1.10208 -1.05341 -1.04346 -1.03513 -1.03411 -1.02347 -1.01105 -0.60922 -0.60413 -0.58866 -0.57562 -0.56768 -0.56269 -0.54158 -0.53822 -0.52917 -0.50515 -0.50352 -0.47165 -0.44724 -0.44372 -0.42872 -0.42214 -0.41817 -0.41360 -0.40570 -0.39929 -0.39264 -0.38247 -0.37312 -0.37221 -0.36108 -0.35316 -0.34643 -0.34497 -0.32906 -0.32139 -0.02244 0.00181 0.01384 0.01999 0.03670 0.05576 0.07547 0.08403 0.08417 0.10162 0.10721 0.11603 0.12387 0.12641 0.13383 0.13812 0.14613 0.15365 0.15835 0.16400 0.17051 0.17586 0.17998 0.18609 0.20243 0.20793 0.21014 0.21238 0.21860 0.22603 0.23363 0.23875 0.24466 0.24713 0.25625 0.26403 0.26557 0.27085 0.27555 0.28208 0.28836 0.29561 0.30315 0.30727 0.31164 0.31410 0.32396 0.32912 0.33648 0.35867 0.36385 0.37876 0.38453 0.39941 0.41195 0.42080 0.43546 0.46203 0.46737 0.47920 0.48073 0.48490 0.49632 0.51142 0.51633 0.52654 0.53276 0.54800 0.55773 0.57464 0.57779 0.58954 0.59130 0.61008 0.61860 0.62881 0.63520 0.66356 0.67543 0.75734 0.89410 0.92393 0.92822 0.94282 0.95792 0.96839 0.97747 0.98662 0.99069 0.99535 1.00409 1.01128 1.03416 1.04495 1.05672 1.06460 1.06726 1.07125 1.09618 1.10639 1.10789 1.13805 1.20077 1.20561 1.21861 1.24080 1.25385 1.26309 1.28279 1.29749 1.30636 1.31892 1.32536 1.34310 1.34767 1.35557 1.36983 1.37400 1.37703 1.39250 1.40481 1.41509 1.42524 1.43124 1.44990 1.45825 1.46669 1.48208 1.49652 1.50667 1.51806 1.52953 1.54165 1.55362 1.56891 1.59194 1.59818 1.63522 1.64955 1.66305 1.70292 1.70427 1.71227 1.73939 1.77625 1.79263 1.79908 1.86297 1.88842 1.96114 1.99440 2.00226 2.01132 2.01744 2.03900 2.08242 2.09214 2.14326 2.17267 2.18410 2.20733 2.22852 2.26482 2.28814 2.30448 2.31768 2.33113 2.36696 2.41388 2.45118 2.46613 2.49451 2.57033 2.57825 2.61884 2.64418 2.68670 2.70381 2.71693 2.73800 2.75492 2.77002 2.79980 2.82404 3.07258 3.07675 3.08484 3.10811 3.10943 3.13191 3.14137 3.14800 3.16084 3.17926 3.18448 3.19983 3.22095 3.24628 3.26715 3.28115 3.29502 3.30450 3.33523 3.35744 3.48877 3.59716 3.63812 3.65129 3.70788 3.72500 3.75331 3.78437 3.79256 3.80569 3.82161 3.82831 3.83238 3.84001 3.84878 3.86947 3.88070 3.88310 3.89880 3.90760 3.91999 3.92498 3.96680 3.97507 4.08688 4.23948 4.25197 4.36277 4.64670 4.65770 4.93332 4.94053 4.98150 5.00287 5.03611 5.05619 5.13231 5.25116 5.32350 5.36231 5.38621 5.41428 5.43995 5.52854 5.62250 5.63222 5.64387 5.66408 5.66887 5.76665 5.79283 6.31644 6.33706 6.39248 6.41290 6.41595 6.47254 6.51822 6.62638 6.63895 14.54340 49.84631 49.86902 49.87752 49.89129 49.90290 49.93273 49.94737 66.82924 66.85663 66.85761 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 -0.648153 0.482519 0.497290 0.289575 -0.602139 0.266325 -0.867788 0.466483 0.368141 0.292940 -0.723556 0.454229 -0.585144 0.260381 0.307406 -0.721252 0.293346 0.433284 -0.601715 0.330289 0.273541 0.892836 -0.371165 -0.357912 -0.429759 -0.00000 -3.1895 3.2224 -1.0197 4.6472 -71.8155 -65.5483 -62.3991 -7.5921 0.2349 1.9850 -5.2279 1.0394 4.1885 -7.5921 0.2349 1.9850 -50.9956 53.5512 -3.7476 1.5338 6.9767 -2.1151 -21.4262 -15.3298 9.3027 10.9175 -1651.0853 -1031.1764 -341.8542 -150.6990 76.2008 2.3077 53.1218 -50.8670 9.0076 -421.3509 -313.5355 -246.6600 -48.6142 24.7427 -8.1863 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 25-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF95 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0285285 RMSD=2.153e-09 Dipole=0.96519,0.7312034,1.3698993 Quadrupole=4.4229859,-1.8656793,-2.5573066,-1.5763765,2.43156,4.8560207 PG=C01 [X(B1F3H14O7)] 0 0.5497013182 1.9020131669 0.9924945795 0 0.971464454 1.3270218257 1.7248446846 0 1.2159931925 2.0456287816 0.2133976725 0 1.6224206367 0.7329496015 3.707765666 0 1.2205501956 0.2336404512 -2.5060196523 0 1.0002826118 -0.4528040789 -1.857893512 0 -1.4792957153 0.6827485779 0.0500021216 0 -0.2866617543 1.4293549202 0.6317708788 0 0.3428606976 0.4884087807 -2.8636849604 0 -2.330147982 0.9207615769 0.4341973597 0 1.6013068758 0.4416739997 2.7914199802 0 1.2731521869 -0.4985624102 2.7879895304 0 0.5896394341 -2.0072297866 2.7050410628 0 1.0813045726 -2.6358336086 2.1664917123 0 -0.2645333966 -1.8957449471 2.2467645951 0 2.0390567294 2.2020871815 -1.0095147326 0 2.9936270989 2.3123474001 -0.992857171 0 1.8135822934 1.4683298702 -1.6587281691 0 -1.4545850413 0.8405463256 -2.874145376 0 -1.5735812061 1.0128985798 -1.9255572349 0 -1.939084457 0.0166115987 -3.0051314843 0 -1.3182562684 -0.7983843599 0.0095680103 0 -1.6533645385 -1.344948299 1.2770012339 0 -2.117437372 -1.3499945089 -0.9838139467 0 0.0533282053 -1.0407549127 -0.2456658938 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:.5497,1.902,.9925;.9715,1.327,1.7248;1.216,2.0456,.2134;1.6224,.7329,3.7078;1.2206,.2336,-2.506;1.0003,-.4528,-1.8579;-1.4793,.6827,.05;-.2867,1.4294,.6318;.3429,.4884,-2.8637;-2.3301,.9208,.4342;1.6013,.4417,2.7914;1.2732,-.4986,2.788;.5896,-2.0072,2.705;1.0813,-2.6358,2.1665;-.2645,-1.8957,2.2468;2.0391,2.2021,-1.0095;2.9936,2.3123,-.9929;1.8136,1.4683,-1.6587;-1.4546,.8405,-2.8741;-1.5736,1.0129,-1.9256;-1.9391,.0166,-3.0051;-1.3183,-.7984,.0096;-1.6534,-1.3449,1.277;-2.1174,-1.35,-.9838;.0533,-1.0408,-.2457; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF9 #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/ CONF95 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 51 811.6925632585 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) -0.0258089006 0.000000 1.022172 0.000000 1.035163 1.691349 0.000000 3.144858 2.169940 3.754853 0.000000 3.933587 4.376956 3.267806 6.246754 0.000000 3.724634 4.000578 3.252529 5.724476 0.969428 0.000000 2.547887 3.037501 3.024686 4.796082 3.744878 3.328341 0.000000 1.026173 1.669780 1.677141 3.686641 3.680645 3.375971 1.522581 0.000000 4.112321 4.706699 3.557490 6.699331 0.981412 1.526336 3.442033 3.674220 0.000000 3.093232 3.568118 3.726821 5.135594 4.660952 4.269910 0.963434 2.115074 4.267075 0.000000 2.544523 1.522539 3.060610 0.961757 5.315178 4.772571 4.130811 3.033813 5.793624 4.608944 0.000000 3.083820 2.134022 3.620041 1.576261 5.344663 4.654114 4.058083 3.286208 5.812141 4.531952 0.995862 0.000000 4.268090 3.496256 4.798569 3.095267 5.707425 4.837896 4.308794 4.108098 6.107358 4.717523 2.651049 1.658357 0.000000 4.717301 3.988902 5.074328 3.743933 5.485037 4.579067 4.695656 4.555487 5.967317 5.223813 3.183079 2.234053 0.962763 0.000000 4.081561 3.490891 4.675571 3.550374 5.415599 4.531010 3.598617 3.696618 5.671844 3.935082 3.039990 2.146979 0.975734 1.538004 0.000000 2.513218 3.063040 1.482372 4.958295 2.604662 2.974432 3.976150 2.949559 3.041664 4.776615 4.211625 4.722410 5.798024 5.865985 5.718576 0.000000 3.175338 3.527876 2.164757 5.144955 3.123217 3.516784 4.873416 3.765553 3.722004 5.684679 4.445079 5.015581 6.173520 6.174379 6.230474 0.961062 0.000000 2.968915 3.489656 2.048229 5.420017 1.610605 2.095681 3.792089 3.107882 2.138969 4.674470 4.571969 4.892242 5.711395 5.657976 5.557737 1.005344 1.596326 0.000000 4.482720 5.222364 4.256423 7.266436 2.767707 2.954979 2.928506 3.741950 1.831644 3.423182 6.449512 6.426005 6.589082 6.627517 5.926823 4.187621 5.048964 3.542918 0.000000 3.716703 4.461095 3.663794 6.482833 2.958268 2.962708 2.005174 2.893013 2.197253 2.479783 5.714550 5.710160 5.936593 6.091513 5.251865 3.912091 4.839203 3.428045 0.971434 0.000000 5.072456 5.706237 4.942707 7.632853 3.206167 3.190045 3.160536 4.237146 2.334496 3.577625 6.805517 6.644104 6.564789 6.550107 5.834693 4.958266 5.800974 4.242970 0.964762 1.513823 0.000000 3.427471 3.564035 3.814758 4.966813 3.720053 2.997075 1.490410 2.532616 3.559597 2.039534 4.219039 3.811157 3.516667 3.713008 2.705472 4.616591 5.410531 4.210655 3.319711 2.662827 3.184032 0.000000 3.934108 3.772229 4.567327 4.577886 5.006254 4.203014 2.376422 3.159265 4.948878 2.510338 4.009784 3.400582 2.740252 3.152141 1.781199 5.607458 6.334240 5.343478 4.695521 3.977711 4.502460 1.420358 0.000000 4.647040 4.903526 4.906662 6.351072 3.995894 3.359932 2.368131 3.699546 3.600932 2.685579 5.593883 5.142717 4.622540 4.670092 3.764005 5.467576 6.287751 4.883787 2.968366 2.601139 2.446456 1.389162 2.307959 0.000000 3.230992 3.214382 3.329909 4.608438 2.845293 1.960022 2.325257 2.643280 3.045685 3.160810 3.717220 3.314364 3.150932 3.069123 2.654101 3.878480 4.521830 3.375018 3.566791 3.112292 3.564040 1.416027 2.307347 2.313593 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:-.4837,1.7243,-1.2789;-1.4143,1.7177,-.8561;.1685,2.2967,-.7144;-3.5684,1.93,-.7022;2.2054,1.0361,1.5083;1.4392,.4591,1.6494;.4235,-.6563,-1.3174;-.1273,.7631,-1.3256;2.7751,.5036,.9124;.2858,-1.1467,-2.1352;-2.7863,1.6898,-.1966;-2.9928,.8408,.2812;-3.2227,-.6462,.9784;-2.9863,-.6873,1.9108;-2.6037,-1.2555,.5338;1.2131,2.9793,.0858;1.0547,3.7875,.581;1.6544,2.3125,.6952;3.2142,-.6631,-.4296;2.3933,-.6051,-.9458;3.1895,-1.5648,-.0875;.0073,-1.4713,-.141;-1.2802,-2.0218,-.3792;.9293,-2.4809,.1049;-.0726,-.5757,.9529; 0.7395123 0.6103791 0.4152704 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= 1.86D-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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.028528541208 -860.028528541 1 8.574142525256e+02 -3.663634770179e+03 1.134525234754e+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 7.4098 167.32 0.0330 0.000 51 52 0.66511 51 53 0.18032 -859.756222448 2 Singlet-A 7.6259 162.58 0.0304 0.000 50 52 0.67004 50 54 0.12730 51 52 -0.10650 3 Singlet-A 7.8594 157.75 0.0203 0.000 48 52 0.49508 48 53 0.17714 49 52 -0.45134 4 Singlet-A 7.9165 156.61 0.0605 0.000 48 52 0.43755 49 52 0.47138 49 53 -0.24510 5 Singlet-A 8.1349 152.41 0.0143 0.000 50 52 -0.12089 51 52 -0.19452 51 53 0.62684 51 55 -0.11938 51 56 0.12485 6 Singlet-A 8.1955 151.28 0.0534 0.000 46 52 -0.12844 47 52 0.62820 47 54 0.21464 7 Singlet-A 8.2688 149.94 0.0317 0.000 46 52 0.62499 46 53 -0.21639 46 55 0.10871 47 52 0.11762 8 Singlet-A 8.3970 147.65 0.0116 0.000 50 53 0.50640 51 53 -0.17136 51 54 0.39629 51 55 -0.15379 9 Singlet-A 8.4077 147.46 0.0119 0.000 50 52 0.12437 50 53 -0.43226 50 54 -0.17371 51 54 0.49384 10 Singlet-A 8.5329 145.30 0.0302 0.000 50 53 -0.11579 50 54 0.56136 51 53 -0.10282 51 55 -0.30277 51 56 0.16706 11 Singlet-A 8.6444 143.43 0.0204 0.000 44 52 0.16821 45 52 -0.19321 48 52 0.17407 48 53 0.10393 49 52 0.19304 49 53 0.53438 49 55 0.19165 12 Singlet-A 8.6478 143.37 0.0102 0.000 45 52 0.10443 50 54 0.29987 51 53 0.10026 51 54 0.26347 51 55 0.52488 51 56 -0.14700 13 Singlet-A 8.6728 142.96 0.0153 0.000 44 52 0.45385 45 52 -0.37219 48 53 0.13577 49 53 -0.27174 14 Singlet-A 8.6854 142.75 0.0045 0.000 44 52 -0.17925 48 52 -0.10770 48 53 0.60270 48 54 -0.10253 49 52 0.16803 15 Singlet-A 8.7225 142.14 0.0032 0.000 44 52 0.43470 45 52 0.52893 16 Singlet-A 8.8116 140.71 0.0099 0.000 47 52 -0.12080 47 54 0.16119 50 55 0.60657 50 56 -0.18776 17 Singlet-A 8.9030 139.26 0.0101 0.000 43 52 -0.12856 47 52 -0.22389 47 54 0.50291 47 55 0.10197 47 56 -0.16494 48 54 -0.21769 49 54 0.12745 50 54 -0.10227 50 55 -0.18547 18 Singlet-A 9.0096 137.61 0.0191 0.000 43 52 0.53892 46 52 0.10373 46 53 0.15350 47 54 0.14628 48 54 0.13361 49 55 -0.20598 50 55 -0.13255 19 Singlet-A 9.0279 137.33 0.0188 0.000 43 52 0.27063 46 52 -0.15235 46 53 -0.22472 47 53 0.14413 48 54 0.13842 48 55 0.18073 48 56 0.10725 49 53 -0.17993 49 55 0.39150 49 56 0.13825 20 Singlet-A 9.0636 136.79 0.0008 0.000 43 52 -0.20507 46 53 0.11155 47 53 -0.32136 47 54 0.12773 48 53 0.14064 48 54 0.39542 49 53 -0.11108 49 54 -0.25415 49 55 0.18236 PT3394.600S Tue Apr 25 04:12:22 2023 -24.65115 -24.65066 -24.63803 -19.19588 -19.16085 -19.15277 -19.15272 -19.15011 -19.13071 -19.12803 -6.86420 -1.20433 -1.16285 -1.15700 -1.10208 -1.05341 -1.04346 -1.03513 -1.03411 -1.02347 -1.01105 -0.60922 -0.60413 -0.58866 -0.57562 -0.56768 -0.56269 -0.54158 -0.53822 -0.52917 -0.50515 -0.50352 -0.47165 -0.44724 -0.44372 -0.42872 -0.42214 -0.41817 -0.41360 -0.40570 -0.39929 -0.39264 -0.38247 -0.37312 -0.37221 -0.36108 -0.35316 -0.34643 -0.34497 -0.32906 -0.32139 -0.02244 0.00181 0.01384 0.01999 0.03670 0.05576 0.07547 0.08403 0.08417 0.10162 0.10721 0.11603 0.12387 0.12641 0.13383 0.13812 0.14613 0.15365 0.15835 0.16400 0.17051 0.17586 0.17998 0.18609 0.20243 0.20793 0.21014 0.21238 0.21860 0.22603 0.23363 0.23875 0.24466 0.24713 0.25625 0.26403 0.26557 0.27085 0.27555 0.28208 0.28836 0.29561 0.30315 0.30727 0.31164 0.31410 0.32396 0.32912 0.33648 0.35867 0.36385 0.37876 0.38453 0.39941 0.41195 0.42080 0.43546 0.46203 0.46737 0.47920 0.48073 0.48490 0.49632 0.51142 0.51633 0.52654 0.53276 0.54800 0.55773 0.57464 0.57779 0.58954 0.59130 0.61008 0.61860 0.62881 0.63520 0.66356 0.67543 0.75734 0.89410 0.92393 0.92822 0.94282 0.95792 0.96839 0.97747 0.98662 0.99069 0.99535 1.00409 1.01128 1.03416 1.04495 1.05672 1.06460 1.06726 1.07125 1.09618 1.10639 1.10789 1.13805 1.20077 1.20561 1.21861 1.24080 1.25385 1.26309 1.28279 1.29749 1.30636 1.31892 1.32536 1.34310 1.34767 1.35557 1.36983 1.37400 1.37703 1.39250 1.40481 1.41509 1.42524 1.43124 1.44990 1.45825 1.46669 1.48208 1.49652 1.50667 1.51806 1.52953 1.54165 1.55362 1.56891 1.59194 1.59818 1.63522 1.64955 1.66305 1.70292 1.70427 1.71227 1.73939 1.77625 1.79263 1.79908 1.86297 1.88842 1.96114 1.99440 2.00226 2.01132 2.01744 2.03900 2.08242 2.09214 2.14326 2.17267 2.18410 2.20733 2.22852 2.26482 2.28814 2.30448 2.31768 2.33113 2.36696 2.41388 2.45118 2.46613 2.49451 2.57033 2.57825 2.61884 2.64418 2.68670 2.70381 2.71693 2.73800 2.75492 2.77002 2.79980 2.82404 3.07258 3.07675 3.08484 3.10811 3.10943 3.13191 3.14137 3.14800 3.16084 3.17926 3.18448 3.19983 3.22095 3.24628 3.26715 3.28115 3.29502 3.30450 3.33523 3.35744 3.48877 3.59716 3.63812 3.65129 3.70788 3.72500 3.75331 3.78437 3.79256 3.80569 3.82161 3.82831 3.83238 3.84001 3.84878 3.86947 3.88070 3.88310 3.89880 3.90760 3.91999 3.92498 3.96680 3.97507 4.08688 4.23948 4.25197 4.36277 4.64670 4.65770 4.93332 4.94053 4.98150 5.00287 5.03611 5.05619 5.13231 5.25116 5.32350 5.36231 5.38621 5.41428 5.43995 5.52854 5.62250 5.63222 5.64387 5.66408 5.66887 5.76665 5.79283 6.31644 6.33706 6.39248 6.41290 6.41595 6.47254 6.51822 6.62638 6.63895 14.54340 49.84631 49.86902 49.87752 49.89129 49.90290 49.93273 49.94737 66.82924 66.85663 66.85761 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 -0.648153 0.482519 0.497290 0.289575 -0.602139 0.266325 -0.867788 0.466483 0.368141 0.292940 -0.723556 0.454229 -0.585144 0.260381 0.307406 -0.721252 0.293346 0.433284 -0.601715 0.330289 0.273541 0.892836 -0.371165 -0.357912 -0.429759 -0.00000 -3.1895 3.2224 -1.0197 4.6472 -71.8155 -65.5483 -62.3991 -7.5921 0.2349 1.9850 -5.2279 1.0394 4.1885 -7.5921 0.2349 1.9850 -50.9956 53.5512 -3.7476 1.5338 6.9767 -2.1151 -21.4262 -15.3298 9.3027 10.9175 -1651.0853 -1031.1764 -341.8542 -150.6990 76.2008 2.3077 53.1218 -50.8670 9.0076 -421.3509 -313.5355 -246.6600 -48.6142 24.7427 -8.1863 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 25-Apr-2023 0 Electronic spectrum 7H2O-BF3/CONF95 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0285285 RMSD=2.154e-09 PG=C01 [X(B1F3H14O7)] 0 0.5497013182 1.9020131669 0.9924945795 0 0.971464454 1.3270218257 1.7248446846 0 1.2159931925 2.0456287816 0.2133976725 0 1.6224206367 0.7329496015 3.707765666 0 1.2205501956 0.2336404512 -2.5060196523 0 1.0002826118 -0.4528040789 -1.857893512 0 -1.4792957153 0.6827485779 0.0500021216 0 -0.2866617543 1.4293549202 0.6317708788 0 0.3428606976 0.4884087807 -2.8636849604 0 -2.330147982 0.9207615769 0.4341973597 0 1.6013068758 0.4416739997 2.7914199802 0 1.2731521869 -0.4985624102 2.7879895304 0 0.5896394341 -2.0072297866 2.7050410628 0 1.0813045726 -2.6358336086 2.1664917123 0 -0.2645333966 -1.8957449471 2.2467645951 0 2.0390567294 2.2020871815 -1.0095147326 0 2.9936270989 2.3123474001 -0.992857171 0 1.8135822934 1.4683298702 -1.6587281691 0 -1.4545850413 0.8405463256 -2.874145376 0 -1.5735812061 1.0128985798 -1.9255572349 0 -1.939084457 0.0166115987 -3.0051314843 0 -1.3182562684 -0.7983843599 0.0095680103 0 -1.6533645385 -1.344948299 1.2770012339 0 -2.117437372 -1.3499945089 -0.9838139467 0 0.0533282053 -1.0407549127 -0.2456658938 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:.5497,1.902,.9925;.9715,1.327,1.7248;1.216,2.0456,.2134;1.6224,.7329,3.7078;1.2206,.2336,-2.506;1.0003,-.4528,-1.8579;-1.4793,.6827,.05;-.2867,1.4294,.6318;.3429,.4884,-2.8637;-2.3301,.9208,.4342;1.6013,.4417,2.7914;1.2732,-.4986,2.788;.5896,-2.0072,2.705;1.0813,-2.6358,2.1665;-.2645,-1.8957,2.2468;2.0391,2.2021,-1.0095;2.9936,2.3123,-.9929;1.8136,1.4683,-1.6587;-1.4546,.8405,-2.8741;-1.5736,1.0129,-1.9256;-1.9391,.0166,-3.0051;-1.3183,-.7984,.0096;-1.6534,-1.3449,1.277;-2.1174,-1.35,-.9838;.0533,-1.0408,-.2457; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF9 #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/ CONF95 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 51 811.6925632585 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) -0.0258089006 0.000000 1.022172 0.000000 1.035163 1.691349 0.000000 3.144858 2.169940 3.754853 0.000000 3.933587 4.376956 3.267806 6.246754 0.000000 3.724634 4.000578 3.252529 5.724476 0.969428 0.000000 2.547887 3.037501 3.024686 4.796082 3.744878 3.328341 0.000000 1.026173 1.669780 1.677141 3.686641 3.680645 3.375971 1.522581 0.000000 4.112321 4.706699 3.557490 6.699331 0.981412 1.526336 3.442033 3.674220 0.000000 3.093232 3.568118 3.726821 5.135594 4.660952 4.269910 0.963434 2.115074 4.267075 0.000000 2.544523 1.522539 3.060610 0.961757 5.315178 4.772571 4.130811 3.033813 5.793624 4.608944 0.000000 3.083820 2.134022 3.620041 1.576261 5.344663 4.654114 4.058083 3.286208 5.812141 4.531952 0.995862 0.000000 4.268090 3.496256 4.798569 3.095267 5.707425 4.837896 4.308794 4.108098 6.107358 4.717523 2.651049 1.658357 0.000000 4.717301 3.988902 5.074328 3.743933 5.485037 4.579067 4.695656 4.555487 5.967317 5.223813 3.183079 2.234053 0.962763 0.000000 4.081561 3.490891 4.675571 3.550374 5.415599 4.531010 3.598617 3.696618 5.671844 3.935082 3.039990 2.146979 0.975734 1.538004 0.000000 2.513218 3.063040 1.482372 4.958295 2.604662 2.974432 3.976150 2.949559 3.041664 4.776615 4.211625 4.722410 5.798024 5.865985 5.718576 0.000000 3.175338 3.527876 2.164757 5.144955 3.123217 3.516784 4.873416 3.765553 3.722004 5.684679 4.445079 5.015581 6.173520 6.174379 6.230474 0.961062 0.000000 2.968915 3.489656 2.048229 5.420017 1.610605 2.095681 3.792089 3.107882 2.138969 4.674470 4.571969 4.892242 5.711395 5.657976 5.557737 1.005344 1.596326 0.000000 4.482720 5.222364 4.256423 7.266436 2.767707 2.954979 2.928506 3.741950 1.831644 3.423182 6.449512 6.426005 6.589082 6.627517 5.926823 4.187621 5.048964 3.542918 0.000000 3.716703 4.461095 3.663794 6.482833 2.958268 2.962708 2.005174 2.893013 2.197253 2.479783 5.714550 5.710160 5.936593 6.091513 5.251865 3.912091 4.839203 3.428045 0.971434 0.000000 5.072456 5.706237 4.942707 7.632853 3.206167 3.190045 3.160536 4.237146 2.334496 3.577625 6.805517 6.644104 6.564789 6.550107 5.834693 4.958266 5.800974 4.242970 0.964762 1.513823 0.000000 3.427471 3.564035 3.814758 4.966813 3.720053 2.997075 1.490410 2.532616 3.559597 2.039534 4.219039 3.811157 3.516667 3.713008 2.705472 4.616591 5.410531 4.210655 3.319711 2.662827 3.184032 0.000000 3.934108 3.772229 4.567327 4.577886 5.006254 4.203014 2.376422 3.159265 4.948878 2.510338 4.009784 3.400582 2.740252 3.152141 1.781199 5.607458 6.334240 5.343478 4.695521 3.977711 4.502460 1.420358 0.000000 4.647040 4.903526 4.906662 6.351072 3.995894 3.359932 2.368131 3.699546 3.600932 2.685579 5.593883 5.142717 4.622540 4.670092 3.764005 5.467576 6.287751 4.883787 2.968366 2.601139 2.446456 1.389162 2.307959 0.000000 3.230992 3.214382 3.329909 4.608438 2.845293 1.960022 2.325257 2.643280 3.045685 3.160810 3.717220 3.314364 3.150932 3.069123 2.654101 3.878480 4.521830 3.375018 3.566791 3.112292 3.564040 1.416027 2.307347 2.313593 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:-.4837,1.7243,-1.2789;-1.4143,1.7177,-.8561;.1685,2.2967,-.7144;-3.5684,1.93,-.7022;2.2054,1.0361,1.5083;1.4392,.4591,1.6494;.4235,-.6563,-1.3174;-.1273,.7631,-1.3256;2.7751,.5036,.9124;.2858,-1.1467,-2.1352;-2.7863,1.6898,-.1966;-2.9928,.8408,.2812;-3.2227,-.6462,.9784;-2.9863,-.6873,1.9108;-2.6037,-1.2555,.5338;1.2131,2.9793,.0858;1.0547,3.7875,.581;1.6544,2.3125,.6952;3.2142,-.6631,-.4296;2.3933,-.6051,-.9458;3.1895,-1.5648,-.0875;.0073,-1.4713,-.141;-1.2802,-2.0218,-.3792;.9293,-2.4809,.1049;-.0726,-.5757,.9529; 0.7395123 0.6103791 0.4152704 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= 5.42D-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= 621 621 621 621 621 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.034149812925 -860.072661665594 -0.038511852669 -860.072848937250 -0.000187271656 -860.073151940365 -0.000303003114 -860.073168675136 -0.000016734772 -860.073170027121 -0.000001351985 -860.073170120465 -0.000000093344 -860.073170136214 -0.000000015749 -860.073170136289 -0.000000000075 -860.073170136322 -0.000000000033 -860.073170136 10 8.572811961390e+02 -3.663884042450e+03 1.134862921817e+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. PT1466.500S Tue Apr 25 04:15:27 2023 -24.64712 -24.64652 -24.63428 -19.19393 -19.15944 -19.15185 -19.14855 -19.14841 -19.12948 -19.12677 -6.85179 -1.19831 -1.15763 -1.15174 -1.09934 -1.05083 -1.04121 -1.03174 -1.03029 -1.02040 -1.00836 -0.60648 -0.60111 -0.58312 -0.57293 -0.56539 -0.55934 -0.53770 -0.53544 -0.52544 -0.50037 -0.49859 -0.46957 -0.44543 -0.44084 -0.42684 -0.42060 -0.41629 -0.41118 -0.40399 -0.39770 -0.38979 -0.38066 -0.37046 -0.36964 -0.36029 -0.35280 -0.34464 -0.34305 -0.32823 -0.32087 -0.02168 0.00194 0.01329 0.01980 0.03619 0.05477 0.07455 0.08296 0.08377 0.10090 0.10547 0.11549 0.12172 0.12537 0.13147 0.13629 0.14389 0.15078 0.15718 0.16102 0.16931 0.17382 0.17745 0.18348 0.19890 0.20579 0.20637 0.20965 0.21482 0.22247 0.22530 0.23236 0.23624 0.24178 0.24899 0.25523 0.26126 0.26760 0.27129 0.27453 0.28275 0.28474 0.29160 0.29994 0.30297 0.30744 0.31081 0.31926 0.32814 0.35416 0.35759 0.36930 0.37124 0.39327 0.39521 0.39636 0.40845 0.41811 0.43402 0.44282 0.45435 0.45787 0.46839 0.47174 0.48119 0.48599 0.49945 0.50633 0.51515 0.52382 0.52662 0.53648 0.53968 0.54289 0.56244 0.57409 0.58201 0.58421 0.58962 0.59804 0.62325 0.62489 0.63688 0.64294 0.65008 0.67062 0.67497 0.67868 0.69007 0.71308 0.72223 0.74006 0.75221 0.75807 0.78314 0.78745 0.81198 0.81732 0.82473 0.83311 0.83818 0.84287 0.86063 0.87051 0.88258 0.89192 0.90304 0.90843 0.91249 0.91780 0.93422 0.94560 0.95083 0.96048 0.96892 0.97062 0.99037 0.99902 1.00974 1.01280 1.01817 1.02904 1.03456 1.04358 1.05123 1.06193 1.07470 1.08354 1.09163 1.09529 1.10556 1.10985 1.11607 1.12799 1.13680 1.14123 1.15446 1.16367 1.16976 1.17636 1.18366 1.20146 1.20829 1.21522 1.22445 1.23040 1.23933 1.26387 1.26464 1.28445 1.29058 1.30132 1.30290 1.32073 1.32673 1.33187 1.33837 1.35253 1.36536 1.37320 1.37703 1.38675 1.39894 1.40764 1.41558 1.41989 1.43581 1.44391 1.44788 1.46198 1.47246 1.48060 1.49256 1.51408 1.52247 1.54028 1.54378 1.55340 1.55674 1.56843 1.58705 1.59199 1.60579 1.61323 1.64250 1.65987 1.66938 1.67747 1.68140 1.70563 1.70955 1.71701 1.73446 1.73871 1.75870 1.77553 1.81089 1.82225 1.82952 1.86394 1.89108 1.90322 1.91690 1.94035 1.96174 1.99529 2.00907 2.02879 2.05184 2.08649 2.10106 2.15145 2.19371 2.20572 2.21160 2.24778 2.26862 2.27744 2.28814 2.29016 2.36102 2.42288 2.51339 2.56432 2.59734 2.65263 2.67845 2.69964 2.71393 2.74494 2.75735 2.76343 2.76814 2.78654 2.80994 2.83306 2.84843 2.86260 2.89317 2.92718 2.94219 2.98313 3.02131 3.04174 3.11289 3.13615 3.14063 3.17297 3.17907 3.19396 3.20425 3.22364 3.24848 3.26133 3.30514 3.31237 3.31659 3.33083 3.35558 3.36055 3.37109 3.38000 3.38695 3.40063 3.41776 3.44041 3.44849 3.45415 3.46395 3.48739 3.48896 3.51628 3.53049 3.54512 3.55299 3.56668 3.57646 3.62022 3.68118 3.73362 3.76905 3.77816 3.79997 3.82146 3.87049 3.92679 3.93335 3.97410 3.99186 4.00673 4.03335 4.04455 4.08541 4.11558 4.13289 4.15397 4.16116 4.18107 4.18664 4.20861 4.24974 4.27480 4.27871 4.28826 4.30799 4.31556 4.32954 4.36501 4.39925 4.60069 4.61502 4.61976 4.62874 4.65054 4.65989 4.67483 4.68498 4.69424 4.71063 4.72174 4.72892 4.76456 4.77326 4.78990 4.79465 4.82943 4.83813 4.84876 4.86142 4.86905 4.89320 4.91339 4.92308 4.94426 4.96429 4.97671 4.98283 5.02080 5.03703 5.04572 5.07580 5.08489 5.08835 5.10268 5.12232 5.13337 5.13683 5.14509 5.16551 5.18462 5.19886 5.19913 5.20997 5.22590 5.24779 5.25721 5.26421 5.27018 5.28223 5.29312 5.30211 5.32027 5.32685 5.36919 5.38823 5.40501 5.42534 5.43722 5.43950 5.45324 5.46217 5.47309 5.48750 5.49008 5.50929 5.54133 5.55029 5.55765 5.57376 5.58378 5.59456 5.60252 5.61147 5.64136 5.65615 5.68073 5.69462 5.73737 5.74695 5.74785 5.77975 5.78964 5.79925 5.81834 5.84817 5.88898 5.91391 5.92568 6.08624 6.40694 6.48633 6.50629 6.53922 6.58626 6.59589 6.65166 6.65517 6.65884 6.66278 6.68309 6.69782 6.71722 6.72822 6.74735 6.77395 6.82207 6.87069 6.88507 6.89069 6.92272 6.93223 6.95654 6.96557 6.99034 6.99475 7.01806 7.02483 7.04542 7.04694 7.08071 7.09894 7.10461 7.15277 7.17234 7.25038 7.34467 7.37743 7.40443 7.46001 7.46742 7.65835 8.03835 8.05947 14.34903 14.35330 14.37423 14.37961 14.38074 14.38266 14.38517 14.39536 14.41000 14.41220 14.42294 14.42418 14.42715 14.43899 14.44003 14.45184 14.46785 14.47315 14.50246 14.50636 14.56984 14.63605 14.64665 14.64973 14.67174 14.67503 14.68171 14.81744 14.84160 14.97073 14.99899 15.01599 15.06198 15.08361 15.10256 16.00780 19.34894 19.35894 19.37049 19.37699 19.38995 19.39493 19.41889 19.44234 19.45515 19.47029 19.51994 19.55780 19.58607 19.62098 19.64282 49.96786 50.00508 50.01070 50.02356 50.04119 50.05020 50.13743 66.99246 67.06722 67.09096 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 -0.861257 0.584280 0.573262 0.245561 -0.652331 0.285185 -1.051160 0.623228 0.359114 0.259784 -0.750244 0.508093 -0.581975 0.225927 0.320363 -0.738362 0.237649 0.503671 -0.619041 0.348361 0.265631 1.139276 -0.450484 -0.380938 -0.393594 -0.00000 -3.0713 3.3452 -1.0302 4.6567 -70.4732 -64.9253 -62.0025 -7.1525 0.2057 1.8389 -4.6729 0.8750 3.7979 -7.1525 0.2057 1.8389 -49.0362 53.2586 -3.4517 1.3476 7.5691 -1.6942 -20.6616 -14.3942 8.5583 10.4548 -1622.6101 -1025.3657 -339.8126 -144.5451 73.0422 2.9703 50.5596 -48.5770 8.8542 -419.3790 -311.7400 -245.3070 -47.3731 24.6899 -7.1334 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF95 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0731701 RMSD=1.786e-09 Dipole=0.9915227,0.778074,1.329649 Quadrupole=4.0670145,-1.8042857,-2.2627288,-1.484308,2.354342,4.4943584 PG=C01[X(B1F3H14O7)] 0 0.5497013182 1.9020131669 0.9924945795 0 0.971464454 1.3270218257 1.7248446846 0 1.2159931925 2.0456287816 0.2133976725 0 1.6224206367 0.7329496015 3.707765666 0 1.2205501956 0.2336404512 -2.5060196523 0 1.0002826118 -0.4528040789 -1.857893512 0 -1.4792957153 0.6827485779 0.0500021216 0 -0.2866617543 1.4293549202 0.6317708788 0 0.3428606976 0.4884087807 -2.8636849604 0 -2.330147982 0.9207615769 0.4341973597 0 1.6013068758 0.4416739997 2.7914199802 0 1.2731521869 -0.4985624102 2.7879895304 0 0.5896394341 -2.0072297866 2.7050410628 0 1.0813045726 -2.6358336086 2.1664917123 0 -0.2645333966 -1.8957449471 2.2467645951 0 2.0390567294 2.2020871815 -1.0095147326 0 2.9936270989 2.3123474001 -0.992857171 0 1.8135822934 1.4683298702 -1.6587281691 0 -1.4545850413 0.8405463256 -2.874145376 0 -1.5735812061 1.0128985798 -1.9255572349 0 -1.939084457 0.0166115987 -3.0051314843 0 -1.3182562684 -0.7983843599 0.0095680103 0 -1.6533645385 -1.344948299 1.2770012339 0 -2.117437372 -1.3499945089 -0.9838139467 0 0.0533282053 -1.0407549127 -0.2456658938